smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)CC[C@@H]1c1ccccn1 402819 530041640 /nfs/dbraw/zinc/04/16/40/530041640.db2.gz MCWXBYVNZTVRNA-SECBINFHSA-N 0 0 176.219 1.375 50 0 in-vitro ADAARN CN1C(=O)CC[C@H]1c1ccccn1 402820 530043042 /nfs/dbraw/zinc/04/30/42/530043042.db2.gz MCWXBYVNZTVRNA-VIFPVBQESA-N 0 0 176.219 1.375 50 0 in-vitro ADAARN CN1C(=O)CC[C@H]1c1cccnc1 402766 530043065 /nfs/dbraw/zinc/04/30/65/530043065.db2.gz UIKROCXWUNQSPJ-VIFPVBQESA-N 0 0 176.219 1.375 50 0 endogenous,world ADAARN CNc1ccc(C(=O)OC)cc1 402229 533058509 /nfs/dbraw/zinc/05/85/09/533058509.db2.gz LLAMGYUWYUMHCH-UHFFFAOYSA-N 0 0 165.192 1.515 50 0 ADAARN COc1ccc2[nH]c(=O)oc2c1 403022 533231375 /nfs/dbraw/zinc/23/13/75/533231375.db2.gz MKMCJLMBVKHUMS-UHFFFAOYSA-N 0 0 165.148 1.130 50 0 endogenous,in-man ADAARN COC(=O)c1c(C)cccc1OC 20154486 533679263 /nfs/dbraw/zinc/67/92/63/533679263.db2.gz SWZOXFSVZHAWQN-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1cc(-c2ccco2)no1 202041258 533715024 /nfs/dbraw/zinc/71/50/24/533715024.db2.gz GGQNXHGUQREERU-UHFFFAOYSA-N 0 0 193.158 1.721 50 0 ADAARN COc1ccccc1CCNC(C)=O 405213 534047041 /nfs/dbraw/zinc/04/70/41/534047041.db2.gz KYWSQJQPFHBYJL-UHFFFAOYSA-N 0 0 193.246 1.374 50 0 ADAARN S=c1ccc(-c2ccncc2)n[nH]1 61966063 534459645 /nfs/dbraw/zinc/45/96/45/534459645.db2.gz DRKKWHCTMIIWOY-UHFFFAOYSA-N 0 0 189.243 1.827 50 0 ADAARN [O-][n+]1ccccc1-c1ccccn1 402372 534460537 /nfs/dbraw/zinc/46/05/37/534460537.db2.gz KIKATWFLYDKKOL-UHFFFAOYSA-N 0 0 172.187 1.382 50 0 ADAARN S=c1ccc(-c2cccnc2)n[nH]1 61966037 534460842 /nfs/dbraw/zinc/46/08/42/534460842.db2.gz DEBVMRVFYUYGJH-UHFFFAOYSA-N 0 0 189.243 1.827 50 0 ADAARN c1ccc(CC2=NCCO2)cc1 1697708 534485415 /nfs/dbraw/zinc/48/54/15/534485415.db2.gz GKPDXYQIQIJZJT-UHFFFAOYSA-N 0 0 161.204 1.658 50 0 ADAARN NC(=O)c1cccc(C(F)(F)F)n1 126991 534491110 /nfs/dbraw/zinc/49/11/10/534491110.db2.gz XSMRRJXIDVNINP-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 ADAARN NC(=O)c1ccccc1C1CC1 20146114 534503798 /nfs/dbraw/zinc/50/37/98/534503798.db2.gz NDWNDEKSLWBEML-UHFFFAOYSA-N 0 0 161.204 1.663 50 0 ADAARN CC(=O)N1CCOc2ccccc21 37627094 534802198 /nfs/dbraw/zinc/80/21/98/534802198.db2.gz RQPSXXZUVYCRIR-UHFFFAOYSA-N 0 0 177.203 1.432 50 0 ADAARN CCCN1C(=O)COc2ccccc21 5671761 535003048 /nfs/dbraw/zinc/00/30/48/535003048.db2.gz GKVYQYVVILTOKI-UHFFFAOYSA-N 0 0 191.230 1.822 50 0 in-vitro ADAARN CCCN1C(=O)CNc2ccccc21 11919350 535003375 /nfs/dbraw/zinc/00/33/75/535003375.db2.gz QIMNRZXHTWNKAL-UHFFFAOYSA-N 0 0 190.246 1.855 50 0 in-vitro ADAARN CCCCc1[nH]c(=O)[nH]c1C 9193595 535077504 /nfs/dbraw/zinc/07/75/04/535077504.db2.gz HMMWHLGLXRUDJU-UHFFFAOYSA-N 0 0 154.213 1.354 50 0 ADAARN CCN1C(=O)CCc2c(O)cccc21 39475616 535429030 /nfs/dbraw/zinc/42/90/30/535429030.db2.gz RLMKVSQXWVJYEO-UHFFFAOYSA-N 0 0 191.230 1.691 50 0 ADAARN CCN1C(=O)COc2ccc(N)cc21 11757329 535785156 /nfs/dbraw/zinc/78/51/56/535785156.db2.gz JJWMVWONUDEPCC-UHFFFAOYSA-N 0 0 192.218 1.014 50 0 in-vitro ADAARN CC[C@H]1CC[C@@H](C)NC1=O 307601225 536093395 /nfs/dbraw/zinc/09/33/95/536093395.db2.gz RXTOBTRQQPIIFE-RQJHMYQMSA-N 0 0 141.214 1.311 50 0 ADAARN CN1C(=O)CNc2ccccc21 58436763 536313849 /nfs/dbraw/zinc/31/38/49/536313849.db2.gz JFWAVAHCZRTHLM-UHFFFAOYSA-N 0 0 162.192 1.075 50 0 in-vitro ADAARN CN1C(=O)COc2ccccc21 4426104 536315529 /nfs/dbraw/zinc/31/55/29/536315529.db2.gz DBJMEBUKQVZWMD-UHFFFAOYSA-N 0 0 163.176 1.042 50 0 in-vitro ADAARN CN1CCCc2c(O)cccc21 1233340 536395049 /nfs/dbraw/zinc/39/50/49/536395049.db2.gz KXWOBLZUGGGTLT-UHFFFAOYSA-N 0 0 163.220 1.775 50 0 ADAARN CN1CCCc2c(N)cccc21 37906204 536395569 /nfs/dbraw/zinc/39/55/69/536395569.db2.gz BKMVHCVGRXUSPB-UHFFFAOYSA-N 0 0 162.236 1.651 50 0 ADAARN CN1CCCc2cc(N)ccc21 19779399 536396657 /nfs/dbraw/zinc/39/66/57/536396657.db2.gz JACWZQMCSAIZBF-UHFFFAOYSA-N 0 0 162.236 1.651 50 0 in-vitro ADAARN CN1CCCc2ccc(N)cc21 14000357 536397865 /nfs/dbraw/zinc/39/78/65/536397865.db2.gz OMGAOBAAEGMMTF-UHFFFAOYSA-N 0 0 162.236 1.651 50 0 in-vitro ADAARN CN1CCCc2cccc(O)c21 39346879 536397886 /nfs/dbraw/zinc/39/78/86/536397886.db2.gz AXONCVPTTFHNOI-UHFFFAOYSA-N 0 0 163.220 1.775 50 0 ADAARN CN1CCOc2cc(N)ccc21 19760209 536446239 /nfs/dbraw/zinc/44/62/39/536446239.db2.gz FSIRYCPDUFGICB-UHFFFAOYSA-N 0 0 164.208 1.097 50 0 ADAARN CN1CCOc2cc(C=O)ccc21 4272067 536446393 /nfs/dbraw/zinc/44/63/93/536446393.db2.gz WJHBKMPLXRGBGM-UHFFFAOYSA-N 0 0 177.203 1.328 50 0 in-vitro ADAARN CN1CCOc2cc(CO)ccc21 36238935 536446520 /nfs/dbraw/zinc/44/65/20/536446520.db2.gz AJJDPMXXWDOTAF-UHFFFAOYSA-N 0 0 179.219 1.008 50 0 ADAARN COc1cc(C=O)cc(OC)c1C 38234527 536722558 /nfs/dbraw/zinc/72/25/58/536722558.db2.gz MVYZXQMGSYROEH-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1ccccc1N1CCOCC1 39148401 537073359 /nfs/dbraw/zinc/07/33/59/537073359.db2.gz VFLNKDLFYDLRAN-UHFFFAOYSA-N 0 0 193.246 1.532 50 0 ADAARN CC(C)C[C@@](C)(C[NH3+])C(=O)[O-] 18676829 537776726 /nfs/dbraw/zinc/77/67/26/537776726.db2.gz GEWGLJQHAPMTQQ-QMMMGPOBSA-N 0 0 159.229 1.082 50 0 ADAARN CC(C)C[C@](C)(C[NH3+])C(=O)[O-] 18676831 537777832 /nfs/dbraw/zinc/77/78/32/537777832.db2.gz GEWGLJQHAPMTQQ-MRVPVSSYSA-N 0 0 159.229 1.082 50 0 ADAARN CCc1onc(C)c1CO 19056144 537779116 /nfs/dbraw/zinc/77/91/16/537779116.db2.gz LIHZPLQWZLXRAI-UHFFFAOYSA-N 0 0 141.170 1.038 50 0 ADAARN CCn1nnc(-c2ccc(C)cc2)n1 12922037 537779383 /nfs/dbraw/zinc/77/93/83/537779383.db2.gz XHWIGHLQXGAKIZ-UHFFFAOYSA-N 0 0 188.234 1.668 50 0 ADAARN Cc1nn(CCCO)cc1Cl 20313093 537785324 /nfs/dbraw/zinc/78/53/24/537785324.db2.gz CAHQEUGVDNOQLJ-UHFFFAOYSA-N 0 0 174.631 1.227 50 0 ADAARN Cn1ccnc1-c1cccc(C=O)c1 20441321 537785183 /nfs/dbraw/zinc/78/51/83/537785183.db2.gz LZJUIECDGLGQHY-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN CO[C@H]1CCCC(=O)CC1 32218779 537786559 /nfs/dbraw/zinc/78/65/59/537786559.db2.gz JBCNVOZBHLLXMS-QMMMGPOBSA-N 0 0 142.198 1.535 50 0 ADAARN CC[C@H](C)C(=O)NC1CCC(O)CC1 32895354 537786899 /nfs/dbraw/zinc/78/68/99/537786899.db2.gz IKDXUFJRKRTUHU-IDKOKCKLSA-N 0 0 199.294 1.452 50 0 ADAARN CO[C@@H]1CCCC(=O)CC1 32218778 537788619 /nfs/dbraw/zinc/78/86/19/537788619.db2.gz JBCNVOZBHLLXMS-MRVPVSSYSA-N 0 0 142.198 1.535 50 0 ADAARN C[C@H]1C[C@H]1C(=O)NC1CCC(O)CC1 33028125 537788944 /nfs/dbraw/zinc/78/89/44/537788944.db2.gz DTBNIZXRLRIURZ-AUXWQGHOSA-N 0 0 197.278 1.062 50 0 ADAARN CCCCN(C)C(=O)n1ccnc1 32891604 537789311 /nfs/dbraw/zinc/78/93/11/537789311.db2.gz YKRILVWGFOUSQC-UHFFFAOYSA-N 0 0 181.239 1.583 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)NC1CCC(O)CC1 33028124 537789342 /nfs/dbraw/zinc/78/93/42/537789342.db2.gz DTBNIZXRLRIURZ-SEZDTBSWSA-N 0 0 197.278 1.062 50 0 ADAARN c1cc2c(cn1)NCCCC2 23670847 537789892 /nfs/dbraw/zinc/78/98/92/537789892.db2.gz TYJHCZCXURUMBM-UHFFFAOYSA-N 0 0 148.209 1.830 50 0 ADAARN OC/C=C1\CCOc2ccccc21 34545800 537792032 /nfs/dbraw/zinc/79/20/32/537792032.db2.gz ZWDIZSPERJJWAC-WEVVVXLNSA-N 0 0 176.215 1.845 50 0 ADAARN CC(C)C(=O)[C@H](N)c1ccccc1 34329829 537792317 /nfs/dbraw/zinc/79/23/17/537792317.db2.gz MKSSZBVUSBKULT-SNVBAGLBSA-N 0 0 177.247 1.912 50 0 ADAARN CC(C)C(=O)[C@@H](N)c1ccccc1 34329830 537794067 /nfs/dbraw/zinc/79/40/67/537794067.db2.gz MKSSZBVUSBKULT-JTQLQIEISA-N 0 0 177.247 1.912 50 0 ADAARN OC[C@@]1(c2ccccc2)CC1(F)F 36459148 537799249 /nfs/dbraw/zinc/79/92/49/537799249.db2.gz KDYYISXEIZVLTK-SECBINFHSA-N 0 0 184.185 1.956 50 0 ADAARN OC[C@]1(c2ccccc2)CC1(F)F 36459149 537803691 /nfs/dbraw/zinc/80/36/91/537803691.db2.gz KDYYISXEIZVLTK-VIFPVBQESA-N 0 0 184.185 1.956 50 0 ADAARN O=Cc1ccc(C#Cc2cn[nH]c2)cc1 36456225 537803740 /nfs/dbraw/zinc/80/37/40/537803740.db2.gz FHRGFIHOJASQDS-UHFFFAOYSA-N 0 0 196.209 1.622 50 0 ADAARN CNC(=O)c1ccc2c(c1)CCCN2 36895672 537808106 /nfs/dbraw/zinc/80/81/06/537808106.db2.gz LZEISIQLBYSAOY-UHFFFAOYSA-N 0 0 190.246 1.404 50 0 ADAARN Cc1cc(CO)c(C2CC2)nn1 685944056 537812023 /nfs/dbraw/zinc/81/20/23/537812023.db2.gz CAVJPHRXRHWIIM-UHFFFAOYSA-N 0 0 164.208 1.155 50 0 ADAARN N=[S@@]1(=O)CCNc2ccccc21 685944141 537813130 /nfs/dbraw/zinc/81/31/30/537813130.db2.gz RBNXTXAPTCRZAN-GFCCVEGCSA-N 0 0 182.248 1.518 50 0 ADAARN [NH3+]CCCCC1(C(=O)[O-])CCC1 685939346 537813267 /nfs/dbraw/zinc/81/32/67/537813267.db2.gz ZVYBCJLUFGDTRV-UHFFFAOYSA-N 0 0 171.240 1.370 50 0 ADAARN Cc1nn(C)c2[nH]c(=O)cc(Cl)c12 685944689 537813319 /nfs/dbraw/zinc/81/33/19/537813319.db2.gz PFXHHOLXYZEPKK-UHFFFAOYSA-N 0 0 197.625 1.636 50 0 ADAARN N=[S@]1(=O)CCNc2ccccc21 685944142 537813683 /nfs/dbraw/zinc/81/36/83/537813683.db2.gz RBNXTXAPTCRZAN-LBPRGKRZSA-N 0 0 182.248 1.518 50 0 ADAARN O=C1NCCCCC12CCC2 685944078 537813815 /nfs/dbraw/zinc/81/38/15/537813815.db2.gz GAJWTFAFYLEPHT-UHFFFAOYSA-N 0 0 153.225 1.457 50 0 ADAARN CCC[C@@H](C)[N@H+](C)CCC(=O)[O-] 37409459 537814003 /nfs/dbraw/zinc/81/40/03/537814003.db2.gz BAZTYRQOCDLIHI-MRVPVSSYSA-N 0 0 173.256 1.582 50 0 in-vitro ADAARN OCc1conc1C1CC1 685945750 537815447 /nfs/dbraw/zinc/81/54/47/537815447.db2.gz OFSMUHKQHUVNDR-UHFFFAOYSA-N 0 0 139.154 1.044 50 0 ADAARN CCC[C@H](C)[N@H+](C)CCC(=O)[O-] 37409460 537817401 /nfs/dbraw/zinc/81/74/01/537817401.db2.gz BAZTYRQOCDLIHI-QMMMGPOBSA-N 0 0 173.256 1.582 50 0 in-vitro ADAARN CNC1(C(=O)OC(C)(C)C)CC1 685947966 537821934 /nfs/dbraw/zinc/82/19/34/537821934.db2.gz VCLVMLAUJXGWAJ-UHFFFAOYSA-N 0 0 171.240 1.080 50 0 ADAARN Cn1cnc(CNCc2ccc[nH]2)c1 685948911 537825264 /nfs/dbraw/zinc/82/52/64/537825264.db2.gz WYUFDWNWHQPJIF-UHFFFAOYSA-N 0 0 190.250 1.038 50 0 ADAARN CC(C)n1ccc(=O)c(N)c1 685951214 537830614 /nfs/dbraw/zinc/83/06/14/537830614.db2.gz AJNPPKPYIRRQGD-UHFFFAOYSA-N 0 0 152.197 1.011 50 0 ADAARN O=Cc1cc2c(o1)CCCC2 39061977 537829199 /nfs/dbraw/zinc/82/91/99/537829199.db2.gz AZYRDEJIKZNOMB-UHFFFAOYSA-N 0 0 150.177 1.971 50 0 ADAARN COc1ccc2c(c1)O[C@H](CO)CC2 38973927 537829920 /nfs/dbraw/zinc/82/99/20/537829920.db2.gz PEYJKKSPJUOALY-JTQLQIEISA-N 0 0 194.230 1.381 50 0 ADAARN CCC[C@@H](C)n1cnc(N)c1 685951126 537830786 /nfs/dbraw/zinc/83/07/86/537830786.db2.gz LRFWXWNILYFOGH-SSDOTTSWSA-N 0 0 153.229 1.826 50 0 ADAARN Nc1cn(CCCCF)cn1 685951066 537830981 /nfs/dbraw/zinc/83/09/81/537830981.db2.gz GNZODAYXBNEUES-UHFFFAOYSA-N 0 0 157.192 1.215 50 0 ADAARN COc1ccc2c(c1)O[C@@H](CO)CC2 38973928 537831071 /nfs/dbraw/zinc/83/10/71/537831071.db2.gz PEYJKKSPJUOALY-SNVBAGLBSA-N 0 0 194.230 1.381 50 0 ADAARN CCC(CC)n1ncc(N)n1 685951149 537831474 /nfs/dbraw/zinc/83/14/74/537831474.db2.gz MQDRQWDJKYNFCB-UHFFFAOYSA-N 0 0 154.217 1.221 50 0 ADAARN CC[C@@H](C(=O)[O-])C1CC[NH+](CC)CC1 685951587 537831478 /nfs/dbraw/zinc/83/14/78/537831478.db2.gz TYLNITHRCFSYQB-SNVBAGLBSA-N 0 0 199.294 1.829 50 0 ADAARN CC[C@H](C)Cn1cnc(N)c1 685951093 537831489 /nfs/dbraw/zinc/83/14/89/537831489.db2.gz IVACCVBDOOTIJI-ZETCQYMHSA-N 0 0 153.229 1.511 50 0 ADAARN CCC[C@H](C)n1cnc(N)c1 685951128 537831564 /nfs/dbraw/zinc/83/15/64/537831564.db2.gz LRFWXWNILYFOGH-ZETCQYMHSA-N 0 0 153.229 1.826 50 0 ADAARN CC[C@@H](C)Cn1cnc(N)c1 685951089 537831688 /nfs/dbraw/zinc/83/16/88/537831688.db2.gz IVACCVBDOOTIJI-SSDOTTSWSA-N 0 0 153.229 1.511 50 0 ADAARN CC[C@@H](C)n1cnc(N)c1 685951033 537831777 /nfs/dbraw/zinc/83/17/77/537831777.db2.gz BYQJKPHCQJVQLQ-ZCFIWIBFSA-N 0 0 139.202 1.436 50 0 ADAARN Nc1cn(C/C=C/Cl)cn1 685951079 537832003 /nfs/dbraw/zinc/83/20/03/537832003.db2.gz IBDWHTXQDMPROC-OWOJBTEDSA-N 0 0 157.604 1.218 50 0 ADAARN C/C(=C\Cl)Cn1cnc(N)c1 685951258 537832077 /nfs/dbraw/zinc/83/20/77/537832077.db2.gz RYYSGCOPSLULOO-QHHAFSJGSA-N 0 0 171.631 1.608 50 0 ADAARN CCC[C@@H](C)n1ncc(N)n1 685951241 537832279 /nfs/dbraw/zinc/83/22/79/537832279.db2.gz QMTWMOKDPQLKCF-ZCFIWIBFSA-N 0 0 154.217 1.221 50 0 ADAARN CC[C@H](C(=O)[O-])C1CC[NH+](CC)CC1 685951586 537832335 /nfs/dbraw/zinc/83/23/35/537832335.db2.gz TYLNITHRCFSYQB-JTQLQIEISA-N 0 0 199.294 1.829 50 0 ADAARN CC[C@H](C)n1cnc(N)c1 685951032 537832730 /nfs/dbraw/zinc/83/27/30/537832730.db2.gz BYQJKPHCQJVQLQ-LURJTMIESA-N 0 0 139.202 1.436 50 0 ADAARN Nc1cn(CCC2CC2)cn1 685951108 537832760 /nfs/dbraw/zinc/83/27/60/537832760.db2.gz KDWKKEBSIPWPJM-UHFFFAOYSA-N 0 0 151.213 1.265 50 0 ADAARN Cc1c(N)cnn1C1CCC1 685951043 537832780 /nfs/dbraw/zinc/83/27/80/537832780.db2.gz DFPJCQMDHVPHPR-UHFFFAOYSA-N 0 0 151.213 1.499 50 0 ADAARN CC(C)=CCn1cnc(N)c1 685951081 537832790 /nfs/dbraw/zinc/83/27/90/537832790.db2.gz IHKUNJBEEDTRJG-UHFFFAOYSA-N 0 0 151.213 1.432 50 0 ADAARN CSCCCn1cnc(N)c1 685951151 537833090 /nfs/dbraw/zinc/83/30/90/537833090.db2.gz MTLOOXRMEFSYKM-UHFFFAOYSA-N 0 0 171.269 1.218 50 0 ADAARN CCCCCn1cnc(N)c1 685951155 537833116 /nfs/dbraw/zinc/83/31/16/537833116.db2.gz NDYUDIMFWQDCLF-UHFFFAOYSA-N 0 0 153.229 1.656 50 0 ADAARN CCSCCn1cnc(N)c1 685951186 537833245 /nfs/dbraw/zinc/83/32/45/537833245.db2.gz OGOAJUZFMSFXKV-UHFFFAOYSA-N 0 0 171.269 1.218 50 0 ADAARN CC(C)CCn1cnc(N)c1 685951097 537833368 /nfs/dbraw/zinc/83/33/68/537833368.db2.gz IVVYZTGJUYQRQC-UHFFFAOYSA-N 0 0 153.229 1.511 50 0 ADAARN CCC[C@H](C)n1ncc(N)n1 685951240 537833383 /nfs/dbraw/zinc/83/33/83/537833383.db2.gz QMTWMOKDPQLKCF-LURJTMIESA-N 0 0 154.217 1.221 50 0 ADAARN Cc1nc(C=O)c(Br)[nH]1 39189171 537833479 /nfs/dbraw/zinc/83/34/79/537833479.db2.gz IFOPBULHZKLANX-UHFFFAOYSA-N 0 0 189.012 1.293 50 0 ADAARN C/C=C/Cn1cnc(N)c1 685951525 537833565 /nfs/dbraw/zinc/83/35/65/537833565.db2.gz PBWBTWDJKNTCEO-NSCUHMNNSA-N 0 0 137.186 1.041 50 0 ADAARN CCc1cccc(N)c1O 39291051 537834368 /nfs/dbraw/zinc/83/43/68/537834368.db2.gz BJFWVHILGAJWAK-UHFFFAOYSA-N 0 0 137.182 1.537 50 0 ADAARN CC(C)[C@@H](C)n1ncc(N)n1 685952666 537834792 /nfs/dbraw/zinc/83/47/92/537834792.db2.gz OXRVTMCDDDTRDY-ZCFIWIBFSA-N 0 0 154.217 1.077 50 0 ADAARN CC(C)[C@H](C)n1ncc(N)n1 685952659 537835238 /nfs/dbraw/zinc/83/52/38/537835238.db2.gz OXRVTMCDDDTRDY-LURJTMIESA-N 0 0 154.217 1.077 50 0 ADAARN C[C@H]1CCc2sc(N)nc2C1 39307947 537835247 /nfs/dbraw/zinc/83/52/47/537835247.db2.gz GHACEFQRKBINIT-YFKPBYRVSA-N 0 0 168.265 1.850 50 0 ADAARN Cc1csc(C)c1N 39614293 537837182 /nfs/dbraw/zinc/83/71/82/537837182.db2.gz NKYZMZNNAWWQCF-UHFFFAOYSA-N 0 0 127.212 1.947 50 0 ADAARN C[C@@H]1CCc2sc(N)nc2C1 39307945 537837554 /nfs/dbraw/zinc/83/75/54/537837554.db2.gz GHACEFQRKBINIT-RXMQYKEDSA-N 0 0 168.265 1.850 50 0 ADAARN CC(C)OCCCCO 44382340 537847416 /nfs/dbraw/zinc/84/74/16/537847416.db2.gz OYVUCQVIHYMROV-UHFFFAOYSA-N 0 0 132.203 1.184 50 0 ADAARN Cc1nc(Cl)sc1CO 45206732 537855563 /nfs/dbraw/zinc/85/55/63/537855563.db2.gz GXRVZGYSUWUAAK-UHFFFAOYSA-N 0 0 163.629 1.597 50 0 ADAARN Cc1cc(C)cc(N(C)C(N)=O)c1 48440597 537855615 /nfs/dbraw/zinc/85/56/15/537855615.db2.gz OLMQXXQPZOTDRL-UHFFFAOYSA-N 0 0 178.235 1.818 50 0 ADAARN CC(C)Cc1ccc([C@H](O)CO)cc1 71506781 537864757 /nfs/dbraw/zinc/86/47/57/537864757.db2.gz SSTUHTOROWEIFL-GFCCVEGCSA-N 0 0 194.274 1.911 50 0 ADAARN Cc1cc(C)c([C@@H](O)CO)c(C)c1 71498209 537865851 /nfs/dbraw/zinc/86/58/51/537865851.db2.gz JXHICCPIVYTCHE-JTQLQIEISA-N 0 0 180.247 1.638 50 0 ADAARN Cn1ccnc1-c1ccsc1C=O 74269444 537866173 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98000511 573747174 /nfs/dbraw/zinc/74/71/74/573747174.db2.gz VQTOBQFJNNYMPX-UHFFFAOYSA-N 0 0 181.182 1.776 50 0 ADAARN Brc1nc2cc[nH]cc-2n1 108309053 573750695 /nfs/dbraw/zinc/75/06/95/573750695.db2.gz KIQLJTDBXNRPRC-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN C=CC(=O)N[C@@H]1CC=CCC1 84066873 573760458 /nfs/dbraw/zinc/76/04/58/573760458.db2.gz LJRIXEPIMZXJIW-MRVPVSSYSA-N 0 0 151.209 1.397 50 0 ADAARN C=CC(=O)N[C@H]1CC=CCC1 84066872 573764181 /nfs/dbraw/zinc/76/41/81/573764181.db2.gz LJRIXEPIMZXJIW-QMMMGPOBSA-N 0 0 151.209 1.397 50 0 ADAARN CC1CC[NH+](C2CC(C(=O)[O-])C2)CC1 259177411 573770481 /nfs/dbraw/zinc/77/04/81/573770481.db2.gz IEPPMWIVXBRACH-UHFFFAOYSA-N 0 0 197.278 1.582 50 0 ADAARN O[C@H]1COc2c(Cl)cccc21 84150074 573783004 /nfs/dbraw/zinc/78/30/04/573783004.db2.gz GRFBRLOHRFCDOC-ZETCQYMHSA-N 0 0 170.595 1.766 50 0 ADAARN C=CC(=O)Nc1ccnc(Cl)c1 122692239 573799875 /nfs/dbraw/zinc/79/98/75/573799875.db2.gz WAZONCUELRSMHN-UHFFFAOYSA-N 0 0 182.610 1.860 50 0 ADAARN OCCc1cc2cccnc2[nH]1 84284085 573812182 /nfs/dbraw/zinc/81/21/82/573812182.db2.gz WYYPEUVUBFPVEH-UHFFFAOYSA-N 0 0 162.192 1.098 50 0 ADAARN Cc1nc(Cl)c(C(N)=O)c(C)c1C 238530109 573812355 /nfs/dbraw/zinc/81/23/55/573812355.db2.gz UEDIDBHFDDKPFO-UHFFFAOYSA-N 0 0 198.653 1.759 50 0 ADAARN Cc1ccc([C@H](C)CO)c(O)c1 14588601 573849399 /nfs/dbraw/zinc/84/93/99/573849399.db2.gz CLJPRXFHCRIUKW-MRVPVSSYSA-N 0 0 166.220 1.796 50 0 biogenic ADAARN O=C1OCc2ccc(Cl)nc21 238531124 573850739 /nfs/dbraw/zinc/85/07/39/573850739.db2.gz XJBMTYQPPVEEFN-UHFFFAOYSA-N 0 0 169.567 1.405 50 0 ADAARN O=C1NCc2cc(F)c(Cl)cc21 238541940 573854594 /nfs/dbraw/zinc/85/45/94/573854594.db2.gz GCZOJUFMMFWLRY-UHFFFAOYSA-N 0 0 185.585 1.723 50 0 ADAARN CC(=O)c1cc(C2CCC2)nn1C 259223858 573898370 /nfs/dbraw/zinc/89/83/70/573898370.db2.gz LYAGEFNSAURFKM-UHFFFAOYSA-N 0 0 178.235 1.890 50 0 ADAARN CC(C)c1nn(C)c(N)c1Cl 87418596 573908966 /nfs/dbraw/zinc/90/89/66/573908966.db2.gz UBZTWAUKJHCAQP-UHFFFAOYSA-N 0 0 173.647 1.779 50 0 ADAARN CC1(C)SCC=C1CO 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573986652 /nfs/dbraw/zinc/98/66/52/573986652.db2.gz WANFRXIDECYPGJ-UHFFFAOYSA-N 0 0 176.013 2.000 50 0 ADAARN C[C@H]1NC(=O)CC12CCCC2 85135282 573987592 /nfs/dbraw/zinc/98/75/92/573987592.db2.gz NXVSTWCJXJOYLU-SSDOTTSWSA-N 0 0 153.225 1.455 50 0 ADAARN C/C=C/C(=O)N[C@H](C)c1nccn1C 82275384 573997886 /nfs/dbraw/zinc/99/78/86/573997886.db2.gz JXBNNHRSIRXSDJ-WTSVBCDHSA-N 0 0 193.250 1.173 50 0 ADAARN COc1cc([C@H](C)[NH3+])ccc1C(=O)[O-] 104484570 574004425 /nfs/dbraw/zinc/00/44/25/574004425.db2.gz ZXDNHQZMEHQHCS-LURJTMIESA-N 0 0 195.218 1.413 50 0 ADAARN FC1(F)CN(Cc2cccnc2)C1 585380004 574004927 /nfs/dbraw/zinc/00/49/27/574004927.db2.gz HKXGYGPWGSMXBP-UHFFFAOYSA-N 0 0 184.189 1.533 50 0 ADAARN CC(C)c1ncncc1N 82319986 574006994 /nfs/dbraw/zinc/00/69/94/574006994.db2.gz YOEQOVBJKAYCFD-UHFFFAOYSA-N 0 0 137.186 1.182 50 0 ADAARN Cc1ccc(O[C@@H]2COC[C@H]2O)cc1 687951518 574009643 /nfs/dbraw/zinc/00/96/43/574009643.db2.gz AGTDTXSOJMDCLS-GHMZBOCLSA-N 0 0 194.230 1.134 50 0 ADAARN Nc1ccc(OCCF)cc1F 87774140 574029129 /nfs/dbraw/zinc/02/91/29/574029129.db2.gz ZQECEGAQWPIBKZ-UHFFFAOYSA-N 0 0 173.162 1.756 50 0 ADAARN Cc1ccc(N)c(OCCF)c1 87774121 574029169 /nfs/dbraw/zinc/02/91/69/574029169.db2.gz BBTZJXKRLCZZMI-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN Nc1ccc(OCCF)c(F)c1 87774128 574029425 /nfs/dbraw/zinc/02/94/25/574029425.db2.gz GTZQXOAFCXFTGD-UHFFFAOYSA-N 0 0 173.162 1.756 50 0 ADAARN Cc1ccc(OCCF)c(N)c1 87774136 574029441 /nfs/dbraw/zinc/02/94/41/574029441.db2.gz BETKNTHQYIXWFI-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN Cc1c(N)cccc1OCCF 87774131 574029734 /nfs/dbraw/zinc/02/97/34/574029734.db2.gz VNVSGWACHGOFIL-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN Cc1cccc(OCCF)c1N 87774132 574029753 /nfs/dbraw/zinc/02/97/53/574029753.db2.gz VVXUTFJZEIANSG-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN CN(C)c1ncnc2cnccc12 1163566676 760842957 /nfs/dbraw/zinc/84/29/57/760842957.db2.gz FEOMTJMQZWRXFB-UHFFFAOYSA-N 0 0 174.207 1.091 50 0 ADAARN CN(C)c1ccc(C(C)(C)C)nn1 1163572117 760843598 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Oc1cccc(-c2ncc(F)cn2)c1 1250475676 767064340 /nfs/dbraw/zinc/06/43/40/767064340.db2.gz MZNAITLKEHCKGG-UHFFFAOYSA-N 0 0 190.177 1.988 50 0 ADAARN Oc1cc(O)c2c(O)cc(O)cc2c1 901903 560179894 /nfs/dbraw/zinc/17/98/94/560179894.db2.gz BCMKHWMDTMUUSI-UHFFFAOYSA-N 0 0 192.170 1.662 50 0 in-vitro ADAARN OCCCCCCCCO 1574321 560182526 /nfs/dbraw/zinc/18/25/26/560182526.db2.gz OEIJHBUUFURJLI-UHFFFAOYSA-N 0 0 146.230 1.312 50 0 in-vitro ADAARN CC(C)(O)[C@@H]1CC=C(CO)CC1 5357514 560201406 /nfs/dbraw/zinc/20/14/06/560201406.db2.gz XYKGEKWHBMLSGS-SECBINFHSA-N 0 0 170.252 1.476 50 0 biogenic,in-vitro ADAARN CC(C)(O)[C@H]1CC=C(CO)CC1 5357421 560201416 /nfs/dbraw/zinc/20/14/16/560201416.db2.gz XYKGEKWHBMLSGS-VIFPVBQESA-N 0 0 170.252 1.476 50 0 biogenic,in-vitro ADAARN CN(C)/C=C/C(=O)OC(C)(C)C 33841806 1169070432 /nfs/dbraw/zinc/07/04/32/1169070432.db2.gz DRZNUNSHBFDHEZ-VOTSOKGWSA-N 0 0 171.240 1.403 50 0 ADAARN CC(C)(C)C(=O)SCCO 34060604 1169070539 /nfs/dbraw/zinc/07/05/39/1169070539.db2.gz 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O=Cc1ccc(N2CCCC2)cc1O 39271743 572002904 /nfs/dbraw/zinc/00/29/04/572002904.db2.gz JLOSVBJCDKETDE-UHFFFAOYSA-N 0 0 191.230 1.805 50 0 ADAARN O=c1[nH]c(C2CC2)nc2c1CCC2 42401115 572013005 /nfs/dbraw/zinc/01/30/05/572013005.db2.gz HRFUMFZRYZHYEJ-UHFFFAOYSA-N 0 0 176.219 1.136 50 0 in-vitro ADAARN Nc1ccc(C(=O)C(F)F)cc1 687698997 572019102 /nfs/dbraw/zinc/01/91/02/572019102.db2.gz DRWYPSOSYPPHQP-UHFFFAOYSA-N 0 0 171.146 1.717 50 0 ADAARN Cc1ccc(C(=O)[O-])cc1OCC[NH3+] 82505087 572034038 /nfs/dbraw/zinc/03/40/38/572034038.db2.gz OQDOARPSEFPQQQ-UHFFFAOYSA-N 0 0 195.218 1.031 50 0 ADAARN CC1(C)[C@H]2CC=C(CO)C[C@H]21 33952437 572045376 /nfs/dbraw/zinc/04/53/76/572045376.db2.gz BLWHTASVUYWISZ-DTWKUNHWSA-N 0 0 152.237 1.971 50 0 ADAARN C=CC(=O)NCCc1cccs1 36334121 572056927 /nfs/dbraw/zinc/05/69/27/572056927.db2.gz FPNDJSZYBHJMRV-UHFFFAOYSA-N 0 0 181.260 1.593 50 0 ADAARN C=CC(=O)NCc1ccccc1OC 36334182 572058164 /nfs/dbraw/zinc/05/81/64/572058164.db2.gz DPBPTPKMLQTSMX-UHFFFAOYSA-N 0 0 191.230 1.497 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CCOC(=O)C1=C(C)N=NC(C)C1 16887758 572082230 /nfs/dbraw/zinc/08/22/30/572082230.db2.gz DWKRSEJTEMBJCE-MRVPVSSYSA-N 0 0 182.223 1.406 50 0 ADAARN CC(C)C/C=C/CO 34482007 572084867 /nfs/dbraw/zinc/08/48/67/572084867.db2.gz RISNXWHRJFCCNQ-ONEGZZNKSA-N 0 0 114.188 1.581 50 0 ADAARN CC[C@H](C)C(=O)C=C(C)O 34746533 572091319 /nfs/dbraw/zinc/09/13/19/572091319.db2.gz VMPZHUZUESBODJ-LURJTMIESA-N 0 0 142.198 1.581 50 0 ADAARN C[C@H]([NH3+])C(F)(F)C(F)(F)F 79763875 572098114 /nfs/dbraw/zinc/09/81/14/572098114.db2.gz RUEFEAYJKJRHIH-REOHCLBHSA-N 0 0 163.089 1.531 50 0 ADAARN CCCC([NH3+])(CCC)CC(=O)[O-] 82762610 572099722 /nfs/dbraw/zinc/09/97/22/572099722.db2.gz MRFXYHKQGIDWDR-UHFFFAOYSA-N 0 0 173.256 1.759 50 0 ADAARN CC1=C(Br)COC1=O 34599347 572100251 /nfs/dbraw/zinc/10/02/51/572100251.db2.gz OASBMEPRZZCXNW-UHFFFAOYSA-N 0 0 176.997 1.212 50 0 ADAARN CS[C@H]1CCC[C@@H](O)C1 238395527 572101805 /nfs/dbraw/zinc/10/18/05/572101805.db2.gz DFLWDNWYHGCEPB-RQJHMYQMSA-N 0 0 146.255 1.653 50 0 ADAARN CC(C)CO[C@H](C)CO 34632700 572101918 /nfs/dbraw/zinc/10/19/18/572101918.db2.gz SFWUPQKPNMJTGN-SSDOTTSWSA-N 0 0 132.203 1.040 50 0 ADAARN CC(C)CO[C@@H](C)CO 34632699 572102573 /nfs/dbraw/zinc/10/25/73/572102573.db2.gz SFWUPQKPNMJTGN-ZETCQYMHSA-N 0 0 132.203 1.040 50 0 ADAARN CCc1[nH+]c(C)[nH]c1C 34728675 572104933 /nfs/dbraw/zinc/10/49/33/572104933.db2.gz NELFWLUXURRZAY-UHFFFAOYSA-N 0 0 124.187 1.589 50 0 ADAARN Cc1cc(C=O)ns1 20443679 572105792 /nfs/dbraw/zinc/10/57/92/572105792.db2.gz HUUDDKIGWVAZNJ-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN COc1c(O)ccc(C=O)c1C 34741198 572106114 /nfs/dbraw/zinc/10/61/14/572106114.db2.gz NHXMRQITQSBVLJ-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN CC(C)[C@@H]([NH3+])CCCC(=O)[O-] 80451661 572112316 /nfs/dbraw/zinc/11/23/16/572112316.db2.gz WRHJJOFGGQDJSI-ZETCQYMHSA-N 0 0 159.229 1.225 50 0 ADAARN COc1c(O)c(C)c(C)c(O)c1OC 17951384 572120614 /nfs/dbraw/zinc/12/06/14/572120614.db2.gz ZVGCGHVMJAECEG-UHFFFAOYSA-N 0 0 198.218 1.732 50 0 ADAARN C=CC(=O)N1CCC(COC)CC1 69631919 572127011 /nfs/dbraw/zinc/12/70/11/572127011.db2.gz XWYKVQMVWVQKIM-UHFFFAOYSA-N 0 0 183.251 1.057 50 0 ADAARN CCc1cc2ccccn2n1 35275243 572147604 /nfs/dbraw/zinc/14/76/04/572147604.db2.gz RHAOUMOATIGETL-UHFFFAOYSA-N 0 0 146.193 1.897 50 0 ADAARN CCC(CC)[N@H+](C)CCC(=O)[O-] 37504899 572162068 /nfs/dbraw/zinc/16/20/68/572162068.db2.gz BIGLKJPRVVZARF-UHFFFAOYSA-N 0 0 173.256 1.582 50 0 in-vitro ADAARN CC1=CC[C@H]2C(=O)CC[C@@H]12 18721350 572165741 /nfs/dbraw/zinc/16/57/41/572165741.db2.gz QKIZPXUNORZTKB-JGVFFNPUSA-N 0 0 136.194 1.932 50 0 ADAARN OCCSCC(F)(F)F 35611766 572180813 /nfs/dbraw/zinc/18/08/13/572180813.db2.gz YIUJIEYRSACWDN-UHFFFAOYSA-N 0 0 160.160 1.274 50 0 ADAARN O=C1CCCCN1c1cccc(O)c1 35962400 572190407 /nfs/dbraw/zinc/19/04/07/572190407.db2.gz SCGGUDBECODJRE-UHFFFAOYSA-N 0 0 191.230 1.909 50 0 ADAARN O[C@H]1CCC=C1Br 36466358 572213922 /nfs/dbraw/zinc/21/39/22/572213922.db2.gz HVTLYEBHUKZJCL-YFKPBYRVSA-N 0 0 163.014 1.420 50 0 ADAARN CN1CC[NH2+]C[C@H]1c1cccs1 20268254 572215172 /nfs/dbraw/zinc/21/51/72/572215172.db2.gz FQJNOORPWRTOKO-QMMMGPOBSA-N 0 0 182.292 1.324 50 0 ADAARN CN1CC[NH2+]C[C@@H]1c1cccs1 20268252 572215957 /nfs/dbraw/zinc/21/59/57/572215957.db2.gz FQJNOORPWRTOKO-MRVPVSSYSA-N 0 0 182.292 1.324 50 0 ADAARN C=CC(=O)N(C[C@@H]1CCOC1)C1CC1 37834608 572216959 /nfs/dbraw/zinc/21/69/59/572216959.db2.gz BMQBLWBCCSXFJV-VIFPVBQESA-N 0 0 195.262 1.200 50 0 ADAARN OCc1ccc(-n2ccnc2)c(F)c1 20435060 572221043 /nfs/dbraw/zinc/22/10/43/572221043.db2.gz DDUSLVONOLHYSO-UHFFFAOYSA-N 0 0 192.193 1.504 50 0 ADAARN Cc1cnsc1C=O 20443693 572222908 /nfs/dbraw/zinc/22/29/08/572222908.db2.gz MMABGRJFGBUSEF-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN Cc1cc(C=O)sn1 20443687 572222993 /nfs/dbraw/zinc/22/29/93/572222993.db2.gz JDFGXGKKMJLLLD-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN O=Cc1snnc1C1CC1 20445087 572223502 /nfs/dbraw/zinc/22/35/02/572223502.db2.gz QCCDZMDFYZRPCL-UHFFFAOYSA-N 0 0 154.194 1.228 50 0 ADAARN 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/nfs/dbraw/zinc/36/53/20/572365320.db2.gz AOMVSPYBGOYMNK-UHFFFAOYSA-N 0 0 161.160 1.949 50 0 ADAARN O=Cc1conc1C(F)(F)F 76594966 572368206 /nfs/dbraw/zinc/36/82/06/572368206.db2.gz GDJURDFIVGIKBD-UHFFFAOYSA-N 0 0 165.070 1.506 50 0 ADAARN FC(F)(F)CCC1OCCO1 44228541 572372374 /nfs/dbraw/zinc/37/23/74/572372374.db2.gz DPRUTITWLKDMID-UHFFFAOYSA-N 0 0 170.130 1.702 50 0 ADAARN C=CC(=O)N(CC)Cc1ccccn1 87330981 572419989 /nfs/dbraw/zinc/41/99/89/572419989.db2.gz VLBOJBZKWHZPLT-UHFFFAOYSA-N 0 0 190.246 1.616 50 0 ADAARN O=C1COCC[C@H]1Cc1ccccc1 76634343 572430211 /nfs/dbraw/zinc/43/02/11/572430211.db2.gz NWLMOYWRBPUOKA-NSHDSACASA-N 0 0 190.242 1.835 50 0 ADAARN O=C1COCC[C@@H]1Cc1ccccc1 76634345 572431854 /nfs/dbraw/zinc/43/18/54/572431854.db2.gz NWLMOYWRBPUOKA-LLVKDONJSA-N 0 0 190.242 1.835 50 0 ADAARN Cc1n[nH]cc1-c1ccc(N)cc1 31993498 572447714 /nfs/dbraw/zinc/44/77/14/572447714.db2.gz XVTCEGGAOLGNGO-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN CC(C)(C)C[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] 68949374 572456660 /nfs/dbraw/zinc/45/66/60/572456660.db2.gz XAYWRGAYKROIFI-HTQZYQBOSA-N 0 0 185.267 1.343 50 0 ADAARN Nc1ncccc1OC1CCOCC1 68955150 572458495 /nfs/dbraw/zinc/45/84/95/572458495.db2.gz CZKKGLWYKIQJAO-UHFFFAOYSA-N 0 0 194.234 1.222 50 0 ADAARN Cc1cc(F)cc(C(N)=S)c1 44960014 572498768 /nfs/dbraw/zinc/49/87/68/572498768.db2.gz IWBARJZCVXNUQZ-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN CCc1ccc(N2CC[C@@H](O)C2)cc1 75119838 572502996 /nfs/dbraw/zinc/50/29/96/572502996.db2.gz AOGRCXUACJYYJZ-GFCCVEGCSA-N 0 0 191.274 1.820 50 0 ADAARN CCc1ccc(N2CC[C@H](O)C2)cc1 75119837 572503708 /nfs/dbraw/zinc/50/37/08/572503708.db2.gz AOGRCXUACJYYJZ-LBPRGKRZSA-N 0 0 191.274 1.820 50 0 ADAARN CC(C)CC1(C(=O)[O-])CC[NH2+]CC1 62851351 572518507 /nfs/dbraw/zinc/51/85/07/572518507.db2.gz RJKFXHZAWNRVDC-UHFFFAOYSA-N 0 0 185.267 1.487 50 0 ADAARN CC(C)(C[NH2+]C1CCCC1)C(=O)[O-] 84449432 572554146 /nfs/dbraw/zinc/55/41/46/572554146.db2.gz OPLUUJGNQOVXCE-UHFFFAOYSA-N 0 0 185.267 1.629 50 0 ADAARN COC(=O)c1c(F)ccc(O)c1C=O 238326829 572560976 /nfs/dbraw/zinc/56/09/76/572560976.db2.gz XXUPGJLOGOKKGB-UHFFFAOYSA-N 0 0 198.149 1.130 50 0 ADAARN CCn1nc(C)c(C)c1N 45628376 572565237 /nfs/dbraw/zinc/56/52/37/572565237.db2.gz MIULIHZSSQDVSI-UHFFFAOYSA-N 0 0 139.202 1.102 50 0 ADAARN Cc1c(CO)nnn1-c1ccccc1 45891990 572572984 /nfs/dbraw/zinc/57/29/84/572572984.db2.gz QXDIMIDEJWWQER-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 ADAARN C=CC(=O)N1CCSC[C@H]1C 69761290 572573001 /nfs/dbraw/zinc/57/30/01/572573001.db2.gz GKAWYSWIQSANDW-SSDOTTSWSA-N 0 0 171.265 1.136 50 0 ADAARN C=CC(=O)N(C)CC1CCOCC1 84711858 572574214 /nfs/dbraw/zinc/57/42/14/572574214.db2.gz HLCBMLCJNFGBJG-UHFFFAOYSA-N 0 0 183.251 1.057 50 0 ADAARN CSCCC(=O)C1CC1 69984238 572619997 /nfs/dbraw/zinc/61/99/97/572619997.db2.gz IKKMNMPKJRLUFY-UHFFFAOYSA-N 0 0 144.239 1.719 50 0 ADAARN Nc1c[nH]nc1Cc1ccccc1 74309607 572625230 /nfs/dbraw/zinc/62/52/30/572625230.db2.gz FSXSKVHTIQDMEH-UHFFFAOYSA-N 0 0 173.219 1.583 50 0 ADAARN 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CC1=CC=CCC=C[C@@H]2C(=O)N[C@H]12 254487161 572738860 /nfs/dbraw/zinc/73/88/60/572738860.db2.gz ZTFAXPYTZQSIFV-VHSXEESVSA-N 0 0 175.231 1.563 50 0 ADAARN CC1=CC=CCC=C[C@@H]2C(=O)N[C@@H]12 254487160 572740077 /nfs/dbraw/zinc/74/00/77/572740077.db2.gz ZTFAXPYTZQSIFV-UWVGGRQHSA-N 0 0 175.231 1.563 50 0 ADAARN CC1=CCC=CC=C[C@H]2NC(=O)[C@@H]12 254505543 572740824 /nfs/dbraw/zinc/74/08/24/572740824.db2.gz JBRNCZNAWJEWOA-ZJUUUORDSA-N 0 0 175.231 1.563 50 0 ADAARN CC1=CCC=CC=C[C@@H]2NC(=O)[C@@H]12 254505541 572741460 /nfs/dbraw/zinc/74/14/60/572741460.db2.gz JBRNCZNAWJEWOA-UWVGGRQHSA-N 0 0 175.231 1.563 50 0 ADAARN CC1=C[C@@H]2C(=O)N[C@H]2C=CC=CC1 254866395 572743610 /nfs/dbraw/zinc/74/36/10/572743610.db2.gz HFUTVQMAIXIQOP-UWVGGRQHSA-N 0 0 175.231 1.563 50 0 ADAARN O[C@H]1C=CC=CCC=CC1 254868916 572744706 /nfs/dbraw/zinc/74/47/06/572744706.db2.gz XDVMXABWYNHOJB-VIFPVBQESA-N 0 0 136.194 1.810 50 0 ADAARN O[C@@H]1C=CC=CCC=CC1 254868913 572745031 /nfs/dbraw/zinc/74/50/31/572745031.db2.gz 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0 ADAARN Clc1nccc2nsnc12 199723087 572963301 /nfs/dbraw/zinc/96/33/01/572963301.db2.gz PRIYMCHKSMIMEZ-UHFFFAOYSA-N 0 0 171.612 1.740 50 0 ADAARN Cn1nccc1-c1cc(Cl)ncn1 84025997 572978259 /nfs/dbraw/zinc/97/82/59/572978259.db2.gz WMZVOJSQTPUCPQ-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN [NH3+][C@@H]1CCOc2ccc(O)cc21 104526693 572997687 /nfs/dbraw/zinc/99/76/87/572997687.db2.gz DTGVBOUOWCRRRF-MRVPVSSYSA-N 0 0 165.192 1.175 50 0 ADAARN CC(C)(O)c1ccccc1C=O 113610950 573018567 /nfs/dbraw/zinc/01/85/67/573018567.db2.gz AUGGROQJQWTINF-UHFFFAOYSA-N 0 0 164.204 1.727 50 0 ADAARN O=C1CC(C2CCOCC2)C1 113809203 573027680 /nfs/dbraw/zinc/02/76/80/573027680.db2.gz PCBRXEOVNDUSCL-UHFFFAOYSA-N 0 0 154.209 1.392 50 0 ADAARN CC(=O)c1ncn(-c2ccccc2)n1 36466749 573035813 /nfs/dbraw/zinc/03/58/13/573035813.db2.gz HHVNDNUPKFVRFV-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 ADAARN C[C@@H](O)c1nc(-c2cccnc2)no1 82430304 573038226 /nfs/dbraw/zinc/03/82/26/573038226.db2.gz GVIWSWSLVCHYRC-ZCFIWIBFSA-N 0 0 191.190 1.185 50 0 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175.231 1.802 50 0 ADAARN Cc1ccc([C@H]2NC(=O)[C@@H]2C)cc1 85526907 573062401 /nfs/dbraw/zinc/06/24/01/573062401.db2.gz CESAJRVSAWQXIB-SCZZXKLOSA-N 0 0 175.231 1.802 50 0 ADAARN Cc1ccc([C@@H]2NC(=O)[C@H]2C)cc1 85526903 573062692 /nfs/dbraw/zinc/06/26/92/573062692.db2.gz CESAJRVSAWQXIB-WCBMZHEXSA-N 0 0 175.231 1.802 50 0 ADAARN Cc1ccc([C@H]2NC(=O)[C@H]2C)cc1 85526902 573064480 /nfs/dbraw/zinc/06/44/80/573064480.db2.gz CESAJRVSAWQXIB-WPRPVWTQSA-N 0 0 175.231 1.802 50 0 ADAARN CNc1cnnc(Cl)c1 104613193 573073162 /nfs/dbraw/zinc/07/31/62/573073162.db2.gz RSXUEABABHKNBU-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 ADAARN CN(C)c1cnc(Cl)nc1Cl 1574288 573073729 /nfs/dbraw/zinc/07/37/29/573073729.db2.gz JCHXGNDLTRLPHB-UHFFFAOYSA-N 0 0 192.049 1.849 50 0 ADAARN Nc1nc2c(s1)C(=O)CCCC2 114407920 573076459 /nfs/dbraw/zinc/07/64/59/573076459.db2.gz NFAOGEPIABIIAN-UHFFFAOYSA-N 0 0 182.248 1.634 50 0 ADAARN COC(=O)c1cc(C)c(O)c(N)c1 114514558 573090474 /nfs/dbraw/zinc/09/04/74/573090474.db2.gz 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1.432 50 0 ADAARN O=CNCCc1ccc(F)cc1 78578401 573534362 /nfs/dbraw/zinc/53/43/62/573534362.db2.gz HKFLEZIFUBLFKU-UHFFFAOYSA-N 0 0 167.183 1.114 50 0 ADAARN Cc1cc2c(cc1N)CCO2 75396881 573553326 /nfs/dbraw/zinc/55/33/26/573553326.db2.gz WZXOPYZEKOOCBH-UHFFFAOYSA-N 0 0 149.193 1.512 50 0 ADAARN OC1CC(C(F)F)C1 257831032 573557524 /nfs/dbraw/zinc/55/75/24/573557524.db2.gz JXZYTLJZQCLPOH-UHFFFAOYSA-N 0 0 122.114 1.022 50 0 ADAARN CCc1[nH]nc(N)c1Cl 107397378 573557753 /nfs/dbraw/zinc/55/77/53/573557753.db2.gz IIUNYGKLDIWTDR-UHFFFAOYSA-N 0 0 145.593 1.208 50 0 ADAARN O=C1CCOCC12CCC2 107396496 573558722 /nfs/dbraw/zinc/55/87/22/573558722.db2.gz FSHFLWMQAYBKHR-UHFFFAOYSA-N 0 0 140.182 1.146 50 0 ADAARN O=c1[nH]cc(Cl)s1 78649992 573562197 /nfs/dbraw/zinc/56/21/97/573562197.db2.gz UCPVBSNRCDEVKD-UHFFFAOYSA-N 0 0 135.575 1.090 50 0 ADAARN CN[C@H](C1CC1)C(F)(F)F 78678324 573574783 /nfs/dbraw/zinc/57/47/83/573574783.db2.gz RNVKPBYDGNEHLW-RXMQYKEDSA-N 0 0 153.147 1.547 50 0 ADAARN C[C@]([NH3+])(CC(=O)[O-])C1CCCCC1 78677019 573575949 /nfs/dbraw/zinc/57/59/49/573575949.db2.gz HXOOEGGWKXFXGZ-JTQLQIEISA-N 0 0 185.267 1.759 50 0 ADAARN C[C@@]([NH3+])(CC(=O)[O-])C1CCCCC1 78677016 573576256 /nfs/dbraw/zinc/57/62/56/573576256.db2.gz HXOOEGGWKXFXGZ-SNVBAGLBSA-N 0 0 185.267 1.759 50 0 ADAARN CCn1c(=O)[nH]c2cc(OC)ccc21 95924270 573578009 /nfs/dbraw/zinc/57/80/09/573578009.db2.gz UIOLNBPPYXYIAX-UHFFFAOYSA-N 0 0 192.218 1.358 50 0 ADAARN CC(C)(C)n1cncc1C=O 78677360 573578292 /nfs/dbraw/zinc/57/82/92/573578292.db2.gz SHYXQTKUVHVKJW-UHFFFAOYSA-N 0 0 152.197 1.451 50 0 ADAARN Cc1cc2c(-n3ccnc3)nccn2n1 130443923 573583108 /nfs/dbraw/zinc/58/31/08/573583108.db2.gz ZPOJALURIPNMSL-UHFFFAOYSA-N 0 0 199.217 1.223 50 0 ADAARN [NH3+][C@@]1(C(=O)[O-])CCCC12CCCC2 107415772 573589455 /nfs/dbraw/zinc/58/94/55/573589455.db2.gz VFCZMWIZMJKXBD-SNVBAGLBSA-N 0 0 183.251 1.513 50 0 ADAARN CC[C@@H](O)c1cccc(N)c1 75539155 573603229 /nfs/dbraw/zinc/60/32/29/573603229.db2.gz BBCAORFZOWMHJS-SECBINFHSA-N 0 0 151.209 1.712 50 0 ADAARN CC[C@H](C)[NH2+]C1CC(C(=O)[O-])C1 259123371 573603509 /nfs/dbraw/zinc/60/35/09/573603509.db2.gz CJXAXSYGMYVZAW-KKMMWDRVSA-N 0 0 171.240 1.238 50 0 ADAARN CCSc1cccc(=O)[nH]1 75542239 573603807 /nfs/dbraw/zinc/60/38/07/573603807.db2.gz WLYGBYLGEZJBEU-UHFFFAOYSA-N 0 0 155.222 1.899 50 0 ADAARN O=Cc1ccn(C2CCC2)n1 259129866 573608329 /nfs/dbraw/zinc/60/83/29/573608329.db2.gz GDMFDLKOGRXTFB-UHFFFAOYSA-N 0 0 150.181 1.421 50 0 ADAARN O=C1CCCC(=O)C12CC2 107454790 573612148 /nfs/dbraw/zinc/61/21/48/573612148.db2.gz JCHIHBUFLVNFDA-UHFFFAOYSA-N 0 0 138.166 1.089 50 0 ADAARN CC(C)(C)c1ncccc1N 107455222 573614788 /nfs/dbraw/zinc/61/47/88/573614788.db2.gz MIODWVIHBXEHHI-UHFFFAOYSA-N 0 0 150.225 1.961 50 0 ADAARN Nc1nc(-c2cncc(F)c2)cs1 96379056 573617434 /nfs/dbraw/zinc/61/74/34/573617434.db2.gz AYCQRHIQNMNKQN-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 ADAARN O=C1CCN(c2ccsc2)C(=O)N1 86788062 573620824 /nfs/dbraw/zinc/62/08/24/573620824.db2.gz JSKNVRUDWWGZOG-UHFFFAOYSA-N 0 0 196.231 1.194 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@@H](CC)C1 43651382 573633915 /nfs/dbraw/zinc/63/39/15/573633915.db2.gz UQCWMCVHLWXKLU-RKDXNWHRSA-N 0 0 198.262 1.945 50 0 ADAARN OCCOC1CCCCCC1 44236930 573636711 /nfs/dbraw/zinc/63/67/11/573636711.db2.gz TUVJLWGFBZFSCM-UHFFFAOYSA-N 0 0 158.241 1.718 50 0 ADAARN Nc1oncc1C1CC1 257838702 573644821 /nfs/dbraw/zinc/64/48/21/573644821.db2.gz MYXDSDLNICRDAU-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 ADAARN O=Cc1ncoc1C1CC1 82410843 573645336 /nfs/dbraw/zinc/64/53/36/573645336.db2.gz CRMFJSLPPROLNS-UHFFFAOYSA-N 0 0 137.138 1.365 50 0 ADAARN Clc1cnccc1-n1ccnc1 86841435 573645703 /nfs/dbraw/zinc/64/57/03/573645703.db2.gz CUAXTSHATPWTQQ-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 ADAARN CC1(C)CCC[C@H]1CO 86869424 573664586 /nfs/dbraw/zinc/66/45/86/573664586.db2.gz PVZMTBODRMFVQJ-ZETCQYMHSA-N 0 0 128.215 1.805 50 0 ADAARN CCOC(=O)c1noc(N)c1C1CC1 257844475 573666736 /nfs/dbraw/zinc/66/67/36/573666736.db2.gz NHAMJLJRNFASEQ-UHFFFAOYSA-N 0 0 196.206 1.311 50 0 ADAARN C[C@H]1Oc2cc(F)cc(F)c2C1=O 107951801 573671704 /nfs/dbraw/zinc/67/17/04/573671704.db2.gz HMIVNCQIUPVSLX-SCSAIBSYSA-N 0 0 184.141 1.928 50 0 ADAARN CC(C)(C)Cc1cc(N)no1 83825677 573673059 /nfs/dbraw/zinc/67/30/59/573673059.db2.gz VMGAMLNPHPPPQF-UHFFFAOYSA-N 0 0 154.213 1.845 50 0 ADAARN NC(=S)CC1CCC1 83838917 573680906 /nfs/dbraw/zinc/68/09/06/573680906.db2.gz FQPWGVAELFEVMZ-UHFFFAOYSA-N 0 0 129.228 1.463 50 0 ADAARN C=CC(=O)Nc1ccc(F)cn1 83853090 573684541 /nfs/dbraw/zinc/68/45/41/573684541.db2.gz CIGRNVORQIDPQV-UHFFFAOYSA-N 0 0 166.155 1.345 50 0 ADAARN Cc1cnc(C(C)(C)O)s1 75845955 573705350 /nfs/dbraw/zinc/70/53/50/573705350.db2.gz CAEBYSNHGPQPJI-UHFFFAOYSA-N 0 0 157.238 1.679 50 0 ADAARN CC(C)[C@H](O)c1ncc[nH]1 75853674 573709652 /nfs/dbraw/zinc/70/96/52/573709652.db2.gz ZTUZTPIBFAGPCZ-LURJTMIESA-N 0 0 140.186 1.099 50 0 ADAARN CC(C)(O)c1ccc(O)c(F)c1 75846158 573712293 /nfs/dbraw/zinc/71/22/93/573712293.db2.gz OYKUYFZOPABONW-UHFFFAOYSA-N 0 0 170.183 1.759 50 0 ADAARN CC(C)[C@@H](O)c1ncc[nH]1 75853675 573712531 /nfs/dbraw/zinc/71/25/31/573712531.db2.gz ZTUZTPIBFAGPCZ-ZCFIWIBFSA-N 0 0 140.186 1.099 50 0 ADAARN O=Cc1cc2c(cc1O)CCC2 108284979 573727349 /nfs/dbraw/zinc/72/73/49/573727349.db2.gz GVVFGKDBSHRRCK-UHFFFAOYSA-N 0 0 162.188 1.693 50 0 ADAARN COc1ccc([C@H](C)[NH3+])cc1C(=O)[O-] 257853064 573737254 /nfs/dbraw/zinc/73/72/54/573737254.db2.gz PKBHHTIZAKHHCI-LURJTMIESA-N 0 0 195.218 1.413 50 0 ADAARN Cc1[nH+]c2c(n1CC(=O)[O-])CCCC2 76095344 573766568 /nfs/dbraw/zinc/76/65/68/573766568.db2.gz RGMSTNUWHAFJFS-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 ADAARN Cc1cc(C(N)=O)cnc1C(F)F 238523900 573820486 /nfs/dbraw/zinc/82/04/86/573820486.db2.gz ILPTZNZFHWIRKC-UHFFFAOYSA-N 0 0 186.161 1.427 50 0 ADAARN O=C(NC1COC1)Oc1ccccc1 87196110 573822213 /nfs/dbraw/zinc/82/22/13/573822213.db2.gz SNQLCXRRFVMFKK-UHFFFAOYSA-N 0 0 193.202 1.174 50 0 ADAARN Clc1ncnc2c1CCCCN2 238526088 573825219 /nfs/dbraw/zinc/82/52/19/573825219.db2.gz UGHFOBAAXNQDSS-UHFFFAOYSA-N 0 0 183.642 1.878 50 0 ADAARN CC(C)C1(O)CCC(=O)CC1 84323254 573824198 /nfs/dbraw/zinc/82/41/98/573824198.db2.gz BLPCNBBOCLLRDL-UHFFFAOYSA-N 0 0 156.225 1.517 50 0 ADAARN Cc1ccc([C@@H](C)CO)c(O)c1 14588600 573848020 /nfs/dbraw/zinc/84/80/20/573848020.db2.gz CLJPRXFHCRIUKW-QMMMGPOBSA-N 0 0 166.220 1.796 50 0 biogenic ADAARN Cc1cnc2c(c1)NCCN2C 87260588 573850560 /nfs/dbraw/zinc/85/05/60/573850560.db2.gz SISDPMYTCFHOOO-UHFFFAOYSA-N 0 0 163.224 1.252 50 0 ADAARN O=Cc1ccc2c(c1)CCOC2 76594189 573888961 /nfs/dbraw/zinc/88/89/61/573888961.db2.gz USZXFOAGCYIPAQ-UHFFFAOYSA-N 0 0 162.188 1.572 50 0 ADAARN COC(=O)CCc1ccc(Cl)nc1 257902141 573894342 /nfs/dbraw/zinc/89/43/42/573894342.db2.gz VYEUMGWVPBDAED-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 ADAARN CCOC(=O)[C@H]1CC[C@H](F)[C@@H](O)C1 725239990 573905810 /nfs/dbraw/zinc/90/58/10/573905810.db2.gz RMNXUUXPCOSIOS-FXQIFTODSA-N 0 0 190.214 1.049 50 0 ADAARN COC(=O)c1nc(C)n2ccccc12 102910659 573908067 /nfs/dbraw/zinc/90/80/67/573908067.db2.gz WPBUFLHWALUPQI-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN CC1(C)SCC[C@@H]1CO 238193937 573908171 /nfs/dbraw/zinc/90/81/71/573908171.db2.gz GFDWLEXEMUNQLX-ZCFIWIBFSA-N 0 0 146.255 1.510 50 0 ADAARN O=Cc1ncoc1C(F)(F)F 74339977 573912006 /nfs/dbraw/zinc/91/20/06/573912006.db2.gz UWHHINQTWSOJHM-UHFFFAOYSA-N 0 0 165.070 1.506 50 0 ADAARN O=S1(=O)CCNc2ccccc2C1 81141043 573934784 /nfs/dbraw/zinc/93/47/84/573934784.db2.gz DBTAVLNDPCBSQR-UHFFFAOYSA-N 0 0 197.259 1.027 50 0 ADAARN CC[C@@H](C(=O)OC)C(=O)C(C)(C)C 43502670 573941942 /nfs/dbraw/zinc/94/19/42/573941942.db2.gz UILFNTHLEMKIHG-SSDOTTSWSA-N 0 0 186.251 1.801 50 0 ADAARN Cc1ccc2c(c1)CCO2 81914591 573973420 /nfs/dbraw/zinc/97/34/20/573973420.db2.gz OLHBKXYPKCHVNW-UHFFFAOYSA-N 0 0 134.178 1.930 50 0 ADAARN C[C@@H]1NC(=O)CC12CCCC2 85135284 573988077 /nfs/dbraw/zinc/98/80/77/573988077.db2.gz NXVSTWCJXJOYLU-ZETCQYMHSA-N 0 0 153.225 1.455 50 0 ADAARN Cc1nc(C(=O)N(C)C)cs1 82244589 573992008 /nfs/dbraw/zinc/99/20/08/573992008.db2.gz SFZJHKKLNYFMJA-UHFFFAOYSA-N 0 0 170.237 1.153 50 0 ADAARN O=c1[nH]nc2ccc(Cl)cn12 104463391 573992209 /nfs/dbraw/zinc/99/22/09/573992209.db2.gz RAEMFDQJNPNIOH-UHFFFAOYSA-N 0 0 169.571 1.088 50 0 ADAARN C/C=C/C(=O)N[C@@H](C)c1nccn1C 82275383 573997483 /nfs/dbraw/zinc/99/74/83/573997483.db2.gz JXBNNHRSIRXSDJ-ZJELKQJVSA-N 0 0 193.250 1.173 50 0 ADAARN CC[NH+](CC)C1CC(C(=O)[O-])C1 259263079 573997387 /nfs/dbraw/zinc/99/73/87/573997387.db2.gz QCYQVHBFYLSJGJ-UHFFFAOYSA-N 0 0 171.240 1.191 50 0 ADAARN O=CC1C=CC=C1 111418793 574017199 /nfs/dbraw/zinc/01/71/99/574017199.db2.gz XZXUQPBJGOLSKA-UHFFFAOYSA-N 0 0 94.113 1.554 50 0 ADAARN CC1(C)OC[C@H](C(F)F)O1 104513821 574022196 /nfs/dbraw/zinc/02/21/96/574022196.db2.gz NCMCSESRXUFYGO-SCSAIBSYSA-N 0 0 152.140 1.403 50 0 ADAARN O=Cc1cn(C2CCCCC2)nn1 85271540 574024724 /nfs/dbraw/zinc/02/47/24/574024724.db2.gz OORXWBXACGLQRP-UHFFFAOYSA-N 0 0 179.223 1.596 50 0 ADAARN Nc1cnc(Oc2ccccc2)cn1 87734232 574026014 /nfs/dbraw/zinc/02/60/14/574026014.db2.gz OIPCJVFEMJRTNB-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1cc(F)ccc1OCCF 87774147 574028671 /nfs/dbraw/zinc/02/86/71/574028671.db2.gz SEUSOOCLUSGFJS-UHFFFAOYSA-N 0 0 173.162 1.756 50 0 ADAARN Nc1ccc(F)cc1OCCF 87774119 574028742 /nfs/dbraw/zinc/02/87/42/574028742.db2.gz YUCPOCZYFPQQIR-UHFFFAOYSA-N 0 0 173.162 1.756 50 0 ADAARN Cc1ccc(N)cc1OCCF 87774133 574028758 /nfs/dbraw/zinc/02/87/58/574028758.db2.gz FYLAJGCWSDZSEG-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN O[C@H]1Cc2ccc(F)cc2C1 143845917 574031127 /nfs/dbraw/zinc/03/11/27/574031127.db2.gz OTJQIDXHQLVRFJ-VIFPVBQESA-N 0 0 152.168 1.285 50 0 ADAARN O[C@@H]1Cc2ccc(F)cc2C1 143845708 574031417 /nfs/dbraw/zinc/03/14/17/574031417.db2.gz OTJQIDXHQLVRFJ-SECBINFHSA-N 0 0 152.168 1.285 50 0 ADAARN O=C1NCc2cc(C3CC3)sc21 113231097 574047338 /nfs/dbraw/zinc/04/73/38/574047338.db2.gz AQSZSJAIHGGXER-UHFFFAOYSA-N 0 0 179.244 1.869 50 0 ADAARN CCOC(=O)c1ccc(OC)cc1 1673031 574411385 /nfs/dbraw/zinc/41/13/85/574411385.db2.gz FHUODBDRWMIBQP-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 endogenous,in-man ADAARN CCOc1ccc(O)cc1 145734 574410914 /nfs/dbraw/zinc/41/09/14/574410914.db2.gz LKVFCSWBKOVHAH-UHFFFAOYSA-N 0 0 138.166 1.791 50 0 endogenous,in-man ADAARN COC(=O)c1ccc(OC)cc1 87933 574410938 /nfs/dbraw/zinc/41/09/38/574410938.db2.gz DDIZAANNODHTRB-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 endogenous,in-man ADAARN COc1cc(C=O)ccc1OC(C)=O 166877 574410954 /nfs/dbraw/zinc/41/09/54/574410954.db2.gz PZSJOBKRSVRODF-UHFFFAOYSA-N 0 0 194.186 1.433 50 0 endogenous,in-man ADAARN CCOC(=O)CC(C)C 388077 574410957 /nfs/dbraw/zinc/41/09/57/574410957.db2.gz PPXUHEORWJQRHJ-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN COc1ccc(C(C)=O)cc1 157405 574410964 /nfs/dbraw/zinc/41/09/64/574410964.db2.gz NTPLXRHDUXRPNE-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 endogenous,in-man ADAARN COC(=O)Cc1ccccc1 388061 574410966 /nfs/dbraw/zinc/41/09/66/574410966.db2.gz CRZQGDNQQAALAY-UHFFFAOYSA-N 0 0 150.177 1.402 50 0 endogenous,in-man ADAARN CCOC(=O)Cc1ccccc1 388060 574410973 /nfs/dbraw/zinc/41/09/73/574410973.db2.gz DULCUDSUACXJJC-UHFFFAOYSA-N 0 0 164.204 1.792 50 0 endogenous,in-man ADAARN CC(=O)c1ccccc1N 164490 574410974 /nfs/dbraw/zinc/41/09/74/574410974.db2.gz GTDQGKWDWVUKTI-UHFFFAOYSA-N 0 0 135.166 1.471 50 0 endogenous,in-man ADAARN COC(=O)c1ccccc1N 157525 574410975 /nfs/dbraw/zinc/41/09/75/574410975.db2.gz VAMXMNNIEUEQDV-UHFFFAOYSA-N 0 0 151.165 1.055 50 0 endogenous,in-man ADAARN CC(=O)OCCC(C)C 388082 574410985 /nfs/dbraw/zinc/41/09/85/574410985.db2.gz MLFHJEHSLIIPHL-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN COC(=O)CC(C)C 391144 574410989 /nfs/dbraw/zinc/41/09/89/574410989.db2.gz OQAGVSWESNCJJT-UHFFFAOYSA-N 0 0 116.160 1.206 50 0 endogenous,in-man ADAARN CCOC(=O)C(C)C 391109 574410990 /nfs/dbraw/zinc/41/09/90/574410990.db2.gz WDAXFOBOLVPGLV-UHFFFAOYSA-N 0 0 116.160 1.206 50 0 endogenous,in-man ADAARN CC(=O)OCC(C)C 388187 574410997 /nfs/dbraw/zinc/41/09/97/574410997.db2.gz GJRQTCIYDGXPES-UHFFFAOYSA-N 0 0 116.160 1.206 50 0 endogenous,in-man ADAARN COC(=O)c1ccco1 388192 574410998 /nfs/dbraw/zinc/41/09/98/574410998.db2.gz HDJLSECJEQSPKW-UHFFFAOYSA-N 0 0 126.111 1.066 50 0 endogenous,in-man ADAARN CC(=O)OCc1ccc2c(c1)OCO2 389599 574411001 /nfs/dbraw/zinc/41/10/01/574411001.db2.gz PFWYHTORQZAGCA-UHFFFAOYSA-N 0 0 194.186 1.478 50 0 endogenous,in-man ADAARN CC[C@H](C)C(=O)OC 391207 574411025 /nfs/dbraw/zinc/41/10/25/574411025.db2.gz OCWLYWIFNDCWRZ-YFKPBYRVSA-N 0 0 116.160 1.206 50 0 endogenous,in-man ADAARN COC(=O)CCc1ccccc1 396313 574411031 /nfs/dbraw/zinc/41/10/31/574411031.db2.gz RPUSRLKKXPQSGP-UHFFFAOYSA-N 0 0 164.204 1.792 50 0 endogenous,in-man ADAARN CCCC(=O)OCC 404390 574411041 /nfs/dbraw/zinc/41/10/41/574411041.db2.gz OBNCKNCVKJNDBV-UHFFFAOYSA-N 0 0 116.160 1.350 50 0 endogenous,in-man ADAARN Cc1cnc(C)c(C)n1 406999 574411044 /nfs/dbraw/zinc/41/10/44/574411044.db2.gz IAEGWXHKWJGQAZ-UHFFFAOYSA-N 0 0 122.171 1.402 50 0 endogenous,in-man ADAARN COC(=O)c1ccccc1OC 409176 574411050 /nfs/dbraw/zinc/41/10/50/574411050.db2.gz PFYHAAAQPNMZHO-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 endogenous,in-man ADAARN CC(=O)OC1CCCCC1 407092 574411052 /nfs/dbraw/zinc/41/10/52/574411052.db2.gz YYLLIJHXUHJATK-UHFFFAOYSA-N 0 0 142.198 1.882 50 0 endogenous,in-man ADAARN CCCC(=O)SC 409240 574411056 /nfs/dbraw/zinc/41/10/56/574411056.db2.gz GRLJIIJNZJVMGP-UHFFFAOYSA-N 0 0 118.201 1.676 50 0 endogenous,in-man ADAARN CC[C@H](SC)C(=O)OC 409386 574411063 /nfs/dbraw/zinc/41/10/63/574411063.db2.gz PBYSEUNXLXTEAN-YFKPBYRVSA-N 0 0 148.227 1.301 50 0 endogenous,in-man ADAARN CC[C@@H](SC)C(=O)OC 409387 574411067 /nfs/dbraw/zinc/41/10/67/574411067.db2.gz PBYSEUNXLXTEAN-RXMQYKEDSA-N 0 0 148.227 1.301 50 0 endogenous,in-man ADAARN CCCC(=O)OC(C)C 409354 574411078 /nfs/dbraw/zinc/41/10/78/574411078.db2.gz FFOPEPMHKILNIT-UHFFFAOYSA-N 0 0 130.187 1.738 50 0 endogenous,in-man ADAARN COc1cc(CCC(C)=O)ccc1O 526834 574411080 /nfs/dbraw/zinc/41/10/80/574411080.db2.gz OJYLAHXKWMRDGS-UHFFFAOYSA-N 0 0 194.230 1.922 50 0 endogenous,in-man ADAARN CCC(CC)COC(C)=O 409361 574411081 /nfs/dbraw/zinc/41/10/81/574411081.db2.gz HQLKZWRSOHTERR-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN C/C=C(\C)C(=O)OCC 897516 574411086 /nfs/dbraw/zinc/41/10/86/574411086.db2.gz OAPHLAAOJMTMLY-GQCTYLIASA-N 0 0 128.171 1.516 50 0 endogenous,in-man ADAARN CC(C)CCO 896830 574411096 /nfs/dbraw/zinc/41/10/96/574411096.db2.gz PHTQWCKDNZKARW-UHFFFAOYSA-N 0 0 88.150 1.025 50 0 endogenous,in-man ADAARN C1CSCCS1 901172 574411101 /nfs/dbraw/zinc/41/11/01/574411101.db2.gz LOZWAPSEEHRYPG-UHFFFAOYSA-N 0 0 120.242 1.466 50 0 endogenous,in-man ADAARN CCc1ccc(C)nc1 967331 574411131 /nfs/dbraw/zinc/41/11/31/574411131.db2.gz NTSLROIKFLNUIJ-UHFFFAOYSA-N 0 0 121.183 1.952 50 0 endogenous,in-man ADAARN OC/C=C/c1ccc(O)cc1 1529484 574411148 /nfs/dbraw/zinc/41/11/48/574411148.db2.gz PTNLHDGQWUGONS-OWOJBTEDSA-N 0 0 150.177 1.398 50 0 endogenous,in-man ADAARN c1cscn1 1484626 574411152 /nfs/dbraw/zinc/41/11/52/574411152.db2.gz FZWLAAWBMGSTSO-UHFFFAOYSA-N 0 0 85.131 1.143 50 0 endogenous,in-man ADAARN C[C@@H](CO)c1ccccc1 1680785 574411417 /nfs/dbraw/zinc/41/14/17/574411417.db2.gz RNDNSYIPLPAXAZ-QMMMGPOBSA-N 0 0 136.194 1.782 50 0 endogenous,in-man ADAARN CCC[C@H](O)CC(=O)OCC 1529769 574411180 /nfs/dbraw/zinc/41/11/80/574411180.db2.gz LYRIITRHDCNUHV-ZETCQYMHSA-N 0 0 160.213 1.101 50 0 endogenous,in-man ADAARN CCC[C@@H](O)CC(=O)OCC 1529768 574411184 /nfs/dbraw/zinc/41/11/84/574411184.db2.gz LYRIITRHDCNUHV-SSDOTTSWSA-N 0 0 160.213 1.101 50 0 endogenous,in-man ADAARN COCCc1ccccc1 1574322 574411247 /nfs/dbraw/zinc/41/12/47/574411247.db2.gz CQLYXIUHVFRXLT-UHFFFAOYSA-N 0 0 136.194 1.876 50 0 endogenous,in-man ADAARN CCCCOC(=O)CC 1586746 574411276 /nfs/dbraw/zinc/41/12/76/574411276.db2.gz BTMVHUNTONAYDX-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN CCCC(=O)OCC(C)C 1599553 574411317 /nfs/dbraw/zinc/41/13/17/574411317.db2.gz RGFNRWTWDWVHDD-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCOC(=O)CCc1ccco1 1632727 574411333 /nfs/dbraw/zinc/41/13/33/574411333.db2.gz OWIWZQQFSTZZIG-UHFFFAOYSA-N 0 0 168.192 1.775 50 0 endogenous,in-man ADAARN CCOC(=O)CCSC 1648986 574411343 /nfs/dbraw/zinc/41/13/43/574411343.db2.gz YSNWHRKJEKWJNY-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 endogenous,in-man ADAARN CCCCC(=O)OCC 1648285 574411350 /nfs/dbraw/zinc/41/13/50/574411350.db2.gz ICMAFTSLXCXHRK-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN C/C=C/C=C/C(=O)OCC 1648290 574411354 /nfs/dbraw/zinc/41/13/54/574411354.db2.gz OZZYKXXGCOLLLO-TWTPFVCWSA-N 0 0 140.182 1.682 50 0 endogenous,in-man ADAARN C/C=C/C=C/C(=O)OC 1665895 574411372 /nfs/dbraw/zinc/41/13/72/574411372.db2.gz KWKVAGQCDSHWFK-VNKDHWASSA-N 0 0 126.155 1.292 50 0 endogenous,in-man ADAARN CCCOC(=O)CC 1697400 574411437 /nfs/dbraw/zinc/41/14/37/574411437.db2.gz MCSINKKTEDDPNK-UHFFFAOYSA-N 0 0 116.160 1.350 50 0 endogenous,in-man ADAARN CC(=O)c1ccccc1O 1699884 574411468 /nfs/dbraw/zinc/41/14/68/574411468.db2.gz JECYUBVRTQDVAT-UHFFFAOYSA-N 0 0 136.150 1.595 50 0 endogenous,in-man ADAARN CCC(=O)OC[C@H]1CCCO1 1737786 574411496 /nfs/dbraw/zinc/41/14/96/574411496.db2.gz FMKCDSXOYLTWBR-SSDOTTSWSA-N 0 0 158.197 1.119 50 0 endogenous,in-man ADAARN CCC[C@@H](C)C(=O)OCC 1849645 574411508 /nfs/dbraw/zinc/41/15/08/574411508.db2.gz HZPKNSYIDSNZKW-SSDOTTSWSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCC[C@H](C)C(=O)OCC 1849646 574411522 /nfs/dbraw/zinc/41/15/22/574411522.db2.gz HZPKNSYIDSNZKW-ZETCQYMHSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CSCCC(C)=O 1850546 574411564 /nfs/dbraw/zinc/41/15/64/574411564.db2.gz DRGHCRKOWMAZAO-UHFFFAOYSA-N 0 0 118.201 1.329 50 0 endogenous,in-man ADAARN CCc1nccnc1C(C)=O 1850550 574411572 /nfs/dbraw/zinc/41/15/72/574411572.db2.gz PPJSYGVFDJEMRP-UHFFFAOYSA-N 0 0 150.181 1.242 50 0 endogenous,in-man ADAARN CCC/C=C/C(=O)OC 1850854 574411617 /nfs/dbraw/zinc/41/16/17/574411617.db2.gz GFUGBRNILVVWIE-AATRIKPKSA-N 0 0 128.171 1.516 50 0 endogenous,in-man ADAARN CCC(=O)OC[C@@H]1CCCO1 1850952 574411624 /nfs/dbraw/zinc/41/16/24/574411624.db2.gz FMKCDSXOYLTWBR-ZETCQYMHSA-N 0 0 158.197 1.119 50 0 endogenous,in-man ADAARN CCSC(C)=O 1850956 574411630 /nfs/dbraw/zinc/41/16/30/574411630.db2.gz APTGPWJUOYMUCE-UHFFFAOYSA-N 0 0 104.174 1.286 50 0 endogenous,in-man ADAARN COC(=O)CCCSC 2020097 574411690 /nfs/dbraw/zinc/41/16/90/574411690.db2.gz HQDLZISNHUMXEA-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 endogenous,in-man ADAARN CCSC 2031661 574411713 /nfs/dbraw/zinc/41/17/13/574411713.db2.gz WXEHBUMAEPOYKP-UHFFFAOYSA-N 0 0 76.164 1.369 50 0 endogenous,in-man ADAARN CCCOC(=O)CC(C)C 2034780 574411718 /nfs/dbraw/zinc/41/17/18/574411718.db2.gz LSJMDWFAADPNAX-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCC(=O)OC(C)C 2031573 574411725 /nfs/dbraw/zinc/41/17/25/574411725.db2.gz IJMWOMHMDSDKGK-UHFFFAOYSA-N 0 0 116.160 1.348 50 0 endogenous,in-man ADAARN CCO[C@H](C)CC 2035950 574411726 /nfs/dbraw/zinc/41/17/26/574411726.db2.gz VSCUCHUDCLERMY-ZCFIWIBFSA-N 0 0 102.177 1.821 50 0 endogenous,in-man ADAARN CCc1cccnc1 2034880 574411727 /nfs/dbraw/zinc/41/17/27/574411727.db2.gz MFEIKQPHQINPRI-UHFFFAOYSA-N 0 0 107.156 1.644 50 0 endogenous,in-man ADAARN CCO[C@@H](C)CC 2035951 574411730 /nfs/dbraw/zinc/41/17/30/574411730.db2.gz VSCUCHUDCLERMY-LURJTMIESA-N 0 0 102.177 1.821 50 0 endogenous,in-man ADAARN CCCCC(=O)OC 2034321 574411731 /nfs/dbraw/zinc/41/17/31/574411731.db2.gz HNBDRPTVWVGKBR-UHFFFAOYSA-N 0 0 116.160 1.350 50 0 endogenous,in-man ADAARN COC(=O)CCC(C)C 2038642 574411750 /nfs/dbraw/zinc/41/17/50/574411750.db2.gz KBCOVKHULBZKNY-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN C[C@H](CO)c1ccccc1 2039876 574411777 /nfs/dbraw/zinc/41/17/77/574411777.db2.gz RNDNSYIPLPAXAZ-MRVPVSSYSA-N 0 0 136.194 1.782 50 0 endogenous,in-man ADAARN CCC[C@@H](C)C(=O)OC 2384645 574411835 /nfs/dbraw/zinc/41/18/35/574411835.db2.gz ZTULNMNIVVMLIU-ZCFIWIBFSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CCCC(=O)OC[C@@H]1CCCO1 2527917 574411854 /nfs/dbraw/zinc/41/18/54/574411854.db2.gz DPZVDLFOAZNCBU-QMMMGPOBSA-N 0 0 172.224 1.509 50 0 endogenous,in-man ADAARN CCCC(=O)O[C@H](C)C(C)=O 2510279 574411855 /nfs/dbraw/zinc/41/18/55/574411855.db2.gz LJDWJXUIGKSETE-SSDOTTSWSA-N 0 0 158.197 1.307 50 0 endogenous,in-man ADAARN CSCCCOC(C)=O 2510288 574411873 /nfs/dbraw/zinc/41/18/73/574411873.db2.gz LPZQTNIAYMRVMF-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 endogenous,in-man ADAARN CC[C@@H](C)C(=O)OC(C)C 2575203 574411913 /nfs/dbraw/zinc/41/19/13/574411913.db2.gz DIRDKDDFAMNBNY-SSDOTTSWSA-N 0 0 144.214 1.984 50 0 endogenous,in-man ADAARN Cc1ccc(C=O)c(O)c1 2569925 574411916 /nfs/dbraw/zinc/41/19/16/574411916.db2.gz JODRRPJMQDFCBJ-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 endogenous,in-man ADAARN C[C@H]1CCCCC1=O 3860605 574412030 /nfs/dbraw/zinc/41/20/30/574412030.db2.gz LFSAPCRASZRSKS-LURJTMIESA-N 0 0 112.172 1.766 50 0 endogenous,in-man ADAARN CC1CCC(=O)CC1 3861284 574412040 /nfs/dbraw/zinc/41/20/40/574412040.db2.gz VGVHNLRUAMRIEW-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 endogenous,in-man ADAARN C[C@@H]1CCCCC1=O 3860604 574412042 /nfs/dbraw/zinc/41/20/42/574412042.db2.gz LFSAPCRASZRSKS-ZCFIWIBFSA-N 0 0 112.172 1.766 50 0 endogenous,in-man ADAARN C[C@@H]1CC[C@H](C(C)(C)O)[C@H](O)C1 4095951 574412184 /nfs/dbraw/zinc/41/21/84/574412184.db2.gz LMXFTMYMHGYJEI-HRDYMLBCSA-N 0 0 172.268 1.554 50 0 endogenous,in-man ADAARN CCOC(=O)[C@@H](C)CC 4261993 574412261 /nfs/dbraw/zinc/41/22/61/574412261.db2.gz HCRBXQFHJMCTLF-LURJTMIESA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CCOC(=O)[C@H](C)CC 4261992 574412279 /nfs/dbraw/zinc/41/22/79/574412279.db2.gz HCRBXQFHJMCTLF-ZCFIWIBFSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CC[C@@H](C)C(=O)OC 4521669 574412297 /nfs/dbraw/zinc/41/22/97/574412297.db2.gz OCWLYWIFNDCWRZ-RXMQYKEDSA-N 0 0 116.160 1.206 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@@H](C)CC 5225061 574412470 /nfs/dbraw/zinc/41/24/70/574412470.db2.gz TXAWGHYFBQBVNK-ZETCQYMHSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@H](C)CC 5225057 574412452 /nfs/dbraw/zinc/41/24/52/574412452.db2.gz TXAWGHYFBQBVNK-SSDOTTSWSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCC[C@H](C)C(=O)OC 5225143 574412455 /nfs/dbraw/zinc/41/24/55/574412455.db2.gz ZTULNMNIVVMLIU-LURJTMIESA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CC/C=C\CCCO 5224866 574412457 /nfs/dbraw/zinc/41/24/57/574412457.db2.gz CUKAXHVLXKIPKF-ARJAWSKDSA-N 0 0 114.188 1.725 50 0 endogenous,in-man ADAARN CCCC(=O)CC(=O)OCC 5977893 574412658 /nfs/dbraw/zinc/41/26/58/574412658.db2.gz KQWWVLVLVYYYDT-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 endogenous,in-man ADAARN COC(=O)C1CCCCC1 12405046 574412995 /nfs/dbraw/zinc/41/29/95/574412995.db2.gz ZQWPRMPSCMSAJU-UHFFFAOYSA-N 0 0 142.198 1.740 50 0 endogenous,in-man ADAARN C/C=C\C(=O)OCC(C)C 13380322 574413217 /nfs/dbraw/zinc/41/32/17/574413217.db2.gz XDOWKOALJBOBBL-PLNGDYQASA-N 0 0 142.198 1.762 50 0 endogenous,in-man ADAARN O=c1ccc2cccc(O)c2[nH]1 13543254 574413336 /nfs/dbraw/zinc/41/33/36/574413336.db2.gz ZXZKYYHTWHJHFT-UHFFFAOYSA-N 0 0 161.160 1.646 50 0 endogenous,in-vitro ADAARN CCCC(=O)O[C@@H](C)C(C)=O 14444683 574413401 /nfs/dbraw/zinc/41/34/01/574413401.db2.gz LJDWJXUIGKSETE-ZETCQYMHSA-N 0 0 158.197 1.307 50 0 endogenous,in-man ADAARN CC[C@H](C)C(=O)OC(C)C 14590584 574413543 /nfs/dbraw/zinc/41/35/43/574413543.db2.gz DIRDKDDFAMNBNY-ZETCQYMHSA-N 0 0 144.214 1.984 50 0 endogenous,in-man ADAARN CCCC(=O)OC[C@H]1CCCO1 14723523 574413626 /nfs/dbraw/zinc/41/36/26/574413626.db2.gz DPZVDLFOAZNCBU-MRVPVSSYSA-N 0 0 172.224 1.509 50 0 endogenous,in-man ADAARN Cc1cccn2c1nc1ccc(N)nc12 19850522 574413940 /nfs/dbraw/zinc/41/39/40/574413940.db2.gz AYLURHVFAYRSHT-UHFFFAOYSA-N 0 0 198.229 1.773 50 0 endogenous,in-man ADAARN CC(C)=CCSC[C@@H]([NH3+])C(=O)[O-] 19440143 574413943 /nfs/dbraw/zinc/41/39/43/574413943.db2.gz ULHWZNASVJIOEM-SSDOTTSWSA-N 0 0 189.280 1.098 50 0 endogenous,in-man ADAARN CC1=N[C@H](C)O[C@H]1C 29786458 574413981 /nfs/dbraw/zinc/41/39/81/574413981.db2.gz YFSGRMONVCFYTC-WDSKDSINSA-N 0 0 113.160 1.212 50 0 endogenous,in-man ADAARN C[C@@H]1CC[C@@H](C(C)(C)O)[C@H](O)C1 28630750 574413982 /nfs/dbraw/zinc/41/39/82/574413982.db2.gz LMXFTMYMHGYJEI-IWSPIJDZSA-N 0 0 172.268 1.554 50 0 endogenous,in-man ADAARN CC1=N[C@H](C)O[C@@H]1C 29786461 574413993 /nfs/dbraw/zinc/41/39/93/574413993.db2.gz YFSGRMONVCFYTC-RITPCOANSA-N 0 0 113.160 1.212 50 0 endogenous,in-man ADAARN CC1=N[C@@H](C)O[C@H]1C 29786460 574413994 /nfs/dbraw/zinc/41/39/94/574413994.db2.gz YFSGRMONVCFYTC-NTSWFWBYSA-N 0 0 113.160 1.212 50 0 endogenous,in-man ADAARN CC1=N[C@@H](C)O[C@@H]1C 29786463 574413995 /nfs/dbraw/zinc/41/39/95/574413995.db2.gz YFSGRMONVCFYTC-PHDIDXHHSA-N 0 0 113.160 1.212 50 0 endogenous,in-man ADAARN Oc1ccc2[nH]ccc2c1 395637 577936718 /nfs/dbraw/zinc/93/67/18/577936718.db2.gz LMIQERWZRIFWNZ-UHFFFAOYSA-N 0 0 133.150 1.874 50 0 in-man ADAARN CCc1ccccc1NCCO 1696713 486708308 /nfs/dbraw/zinc/70/83/08/486708308.db2.gz WRDNDQAJVPZACU-UHFFFAOYSA-N 0 0 165.236 1.653 50 0 in-vitro ADAARN CC(C)[C@@H](C)O 1696686 486708315 /nfs/dbraw/zinc/70/83/15/486708315.db2.gz MXLMTQWGSQIYOW-RXMQYKEDSA-N 0 0 88.150 1.023 50 0 endogenous,in-man ADAARN OCc1cc(-c2cccs2)on1 2506138 486708659 /nfs/dbraw/zinc/70/86/59/486708659.db2.gz HUAGDHXVPCSWLD-UHFFFAOYSA-N 0 0 181.216 1.895 50 0 in-vitro ADAARN Nc1n[nH]c2ccccc12 3954002 486709085 /nfs/dbraw/zinc/70/90/85/486709085.db2.gz YDTDKKULPWTHRV-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN CCOCn1nnc2ccccc21 5334413 486709347 /nfs/dbraw/zinc/70/93/47/486709347.db2.gz GIDSJYAVUXNYDJ-UHFFFAOYSA-N 0 0 177.207 1.425 50 0 ADAARN CC(=O)Nc1nc2ccccc2n1C 5283617 486709312 /nfs/dbraw/zinc/70/93/12/486709312.db2.gz KXTVSMVRPHAFDD-UHFFFAOYSA-N 0 0 189.218 1.532 50 0 ADAARN CC(C)C[C@@H]1OC[C@@H](C)O1 5735822 486709578 /nfs/dbraw/zinc/70/95/78/486709578.db2.gz PDVLTWPJDBXATJ-HTQZYQBOSA-N 0 0 144.214 1.794 50 0 endogenous,in-man ADAARN C[C@@H]1CC(=O)C[C@@H](C)O1 5735554 486709731 /nfs/dbraw/zinc/70/97/31/486709731.db2.gz FZXBJPDVINOGBR-PHDIDXHHSA-N 0 0 128.171 1.143 50 0 in-vitro ADAARN Cc1cc(C(N)=S)ccn1 6522036 486710719 /nfs/dbraw/zinc/71/07/19/486710719.db2.gz WPZPVMMGTQFGJI-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 in-vitro ADAARN c1nc(N2CCCC2)c2cc[nH]c2n1 6505274 486710723 /nfs/dbraw/zinc/71/07/23/486710723.db2.gz IWEVZVZLDUSNNB-UHFFFAOYSA-N 0 0 188.234 1.558 50 0 in-vitro ADAARN Fc1cnc[nH]c1=S 6505195 486710758 /nfs/dbraw/zinc/71/07/58/486710758.db2.gz GFMFDMDRKJUXTO-UHFFFAOYSA-N 0 0 130.147 1.278 50 0 ADAARN CN(C)NCc1ccccc1 19167011 486711795 /nfs/dbraw/zinc/71/17/95/486711795.db2.gz RRXBOAFUCKTFOJ-UHFFFAOYSA-N 0 0 150.225 1.253 50 0 ADAARN Cc1c(N)cccc1C(=O)NC1CC1 20194312 486714420 /nfs/dbraw/zinc/71/44/20/486714420.db2.gz PMDLPAQUOBKJBI-UHFFFAOYSA-N 0 0 190.246 1.469 50 0 ADAARN CC/C=C\OCC 33840981 486715365 /nfs/dbraw/zinc/71/53/65/486715365.db2.gz AQTYNINXYJFSHD-WAYWQWQTSA-N 0 0 100.161 1.947 50 0 ADAARN CC(C)NNC(=S)c1ccccc1 33845198 486715624 /nfs/dbraw/zinc/71/56/24/486715624.db2.gz CRDPGIUPMUROHT-UHFFFAOYSA-N 0 0 194.303 1.865 50 0 ADAARN Cc1nc2ccc(F)cn2c1CO 36244616 486717216 /nfs/dbraw/zinc/71/72/16/486717216.db2.gz CTQFBZAZMTXWHG-UHFFFAOYSA-N 0 0 180.182 1.274 50 0 ADAARN C=CC(=O)N(C)Cc1cccnc1 36335008 486717252 /nfs/dbraw/zinc/71/72/52/486717252.db2.gz ZKAZCGQKMBKPBR-UHFFFAOYSA-N 0 0 176.219 1.226 50 0 ADAARN C=CC(=O)N(C)Cc1cnc(C)s1 37832297 486721823 /nfs/dbraw/zinc/72/18/23/486721823.db2.gz RVHWRPYFVPLHBL-UHFFFAOYSA-N 0 0 196.275 1.596 50 0 ADAARN O=C(CCCn1cccc1)NC1CC1 49470565 486732182 /nfs/dbraw/zinc/73/21/82/486732182.db2.gz HQZUKJOPWOHOFR-UHFFFAOYSA-N 0 0 192.262 1.547 50 0 ADAARN CC(C)NC(=O)CCCn1cccc1 49470114 486732608 /nfs/dbraw/zinc/73/26/08/486732608.db2.gz IAUGCWIDOGFVEE-UHFFFAOYSA-N 0 0 194.278 1.793 50 0 ADAARN C=CC(=O)N1Cc2ccccc2C1 50911811 486738977 /nfs/dbraw/zinc/73/89/77/486738977.db2.gz AKTHEESEUXDOFI-UHFFFAOYSA-N 0 0 173.215 1.715 50 0 ADAARN CC1(C)CC(=O)N1c1cccc(N)c1 670419818 486740302 /nfs/dbraw/zinc/74/03/02/486740302.db2.gz XSBXIPHCTAMMER-UHFFFAOYSA-N 0 0 190.246 1.784 50 0 ADAARN OCc1ccnc(-c2ccccn2)n1 54793058 486760037 /nfs/dbraw/zinc/76/00/37/486760037.db2.gz RUQZZBPVCGEXSL-UHFFFAOYSA-N 0 0 187.202 1.031 50 0 ADAARN Cc1noc(-c2ccco2)n1 61957948 486763789 /nfs/dbraw/zinc/76/37/89/486763789.db2.gz KACGDCWCPJTRSY-UHFFFAOYSA-N 0 0 150.137 1.638 50 0 ADAARN Cc1noc(-c2ccncc2)n1 61957950 486764105 /nfs/dbraw/zinc/76/41/05/486764105.db2.gz UTDAFKFEIXDFSW-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN CC(C)n1nccc1-c1nnc(N)o1 61957897 486764278 /nfs/dbraw/zinc/76/42/78/486764278.db2.gz AASSEONVMSJIAW-UHFFFAOYSA-N 0 0 193.210 1.096 50 0 in-vitro ADAARN Cc1noc(-c2ccccn2)n1 61957954 486764546 /nfs/dbraw/zinc/76/45/46/486764546.db2.gz QFZQBHQQRWUYPK-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN Cc1cnc(-c2nc(C)no2)cn1 61957951 486764647 /nfs/dbraw/zinc/76/46/47/486764647.db2.gz ZZFWXESQCIDPCQ-UHFFFAOYSA-N 0 0 176.179 1.143 50 0 ADAARN CC(C)n1ccc(-c2nnc(N)o2)n1 61957898 486764776 /nfs/dbraw/zinc/76/47/76/486764776.db2.gz CZUQMHQKYVUHQD-UHFFFAOYSA-N 0 0 193.210 1.096 50 0 in-vitro ADAARN CCCC(=O)NCC1(CO)CCCC1 62577427 486766527 /nfs/dbraw/zinc/76/65/27/486766527.db2.gz JITUKHZSKCDJGR-UHFFFAOYSA-N 0 0 199.294 1.455 50 0 ADAARN C[C@@H]1Oc2cc(F)c(F)cc2NC1=O 62522483 486766700 /nfs/dbraw/zinc/76/67/00/486766700.db2.gz LLYIMRVISUAHSD-BYPYZUCNSA-N 0 0 199.156 1.684 50 0 ADAARN C[C@H]1Oc2cc(F)c(F)cc2NC1=O 62522479 486766788 /nfs/dbraw/zinc/76/67/88/486766788.db2.gz LLYIMRVISUAHSD-SCSAIBSYSA-N 0 0 199.156 1.684 50 0 ADAARN CCc1[nH]nc(Cl)c1C=O 75118886 486800992 /nfs/dbraw/zinc/80/09/92/486800992.db2.gz BAIQZSKAAIMDNV-UHFFFAOYSA-N 0 0 158.588 1.438 50 0 ADAARN C/C=C/C(=O)NCCc1ccccn1 77910527 486802407 /nfs/dbraw/zinc/80/24/07/486802407.db2.gz SSITUCHLHASILG-GORDUTHDSA-N 0 0 190.246 1.316 50 0 ADAARN CC[C@H](O)C1CCC1 82041607 486807058 /nfs/dbraw/zinc/80/70/58/486807058.db2.gz NPFXICARYVUUJI-ZETCQYMHSA-N 0 0 114.188 1.557 50 0 ADAARN CC[C@@H](O)C1CCC1 82041608 486807067 /nfs/dbraw/zinc/80/70/67/486807067.db2.gz NPFXICARYVUUJI-SSDOTTSWSA-N 0 0 114.188 1.557 50 0 ADAARN Cc1cnn(C[C@@H](O)C(F)(F)F)c1 82680383 486824403 /nfs/dbraw/zinc/82/44/03/486824403.db2.gz KBKDUGVKVWHAFS-ZCFIWIBFSA-N 0 0 194.156 1.115 50 0 ADAARN CC(C)(C)OC(=O)c1ccc(=O)[nH]c1 82671033 486824715 /nfs/dbraw/zinc/82/47/15/486824715.db2.gz ZQMWSXMQDAFZSO-UHFFFAOYSA-N 0 0 195.218 1.330 50 0 in-vitro ADAARN Cc1cnn(C[C@H](O)C(F)(F)F)c1 82680382 486824725 /nfs/dbraw/zinc/82/47/25/486824725.db2.gz KBKDUGVKVWHAFS-LURJTMIESA-N 0 0 194.156 1.115 50 0 ADAARN CCC(CC)n1ccc(CO)n1 82876290 486828323 /nfs/dbraw/zinc/82/83/23/486828323.db2.gz NHUNPGUFRRRCOE-UHFFFAOYSA-N 0 0 168.240 1.737 50 0 ADAARN Cc1cccc2ncnc(N)c12 83119149 486831488 /nfs/dbraw/zinc/83/14/88/486831488.db2.gz SKLPNEBXBGHKMU-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN C[C@@H](CO)CNC(=O)c1cccs1 83218465 486831586 /nfs/dbraw/zinc/83/15/86/486831586.db2.gz VSLQXMXFLVXNOG-SSDOTTSWSA-N 0 0 199.275 1.106 50 0 ADAARN C[C@H](CO)CNC(=O)c1cccs1 83218463 486831620 /nfs/dbraw/zinc/83/16/20/486831620.db2.gz VSLQXMXFLVXNOG-ZETCQYMHSA-N 0 0 199.275 1.106 50 0 ADAARN C[NH+](C)CCc1cccc(C(=O)[O-])c1 83119930 486831687 /nfs/dbraw/zinc/83/16/87/486831687.db2.gz BCCBSEKACDQECY-UHFFFAOYSA-N 0 0 193.246 1.489 50 0 ADAARN Cn1ccc(-c2nc(C=O)cs2)n1 83571581 486837900 /nfs/dbraw/zinc/83/79/00/486837900.db2.gz QTQRDJYGTUFMMD-UHFFFAOYSA-N 0 0 193.231 1.356 50 0 ADAARN CC(=O)[C@H]1COc2ccccc2C1 83798474 486841723 /nfs/dbraw/zinc/84/17/23/486841723.db2.gz UYKNUEWTYCVFRX-SNVBAGLBSA-N 0 0 176.215 1.827 50 0 ADAARN CC(=O)[C@@H]1COc2ccccc2C1 83798477 486841771 /nfs/dbraw/zinc/84/17/71/486841771.db2.gz UYKNUEWTYCVFRX-JTQLQIEISA-N 0 0 176.215 1.827 50 0 ADAARN CC1(C)Cc2ccc(C=O)c(O)c2O1 83815130 486842468 /nfs/dbraw/zinc/84/24/68/486842468.db2.gz ZALGDIYBOVLOQU-UHFFFAOYSA-N 0 0 192.214 1.918 50 0 ADAARN Cn1cc(OC(=O)C2CCCC2)cn1 84318715 486858427 /nfs/dbraw/zinc/85/84/27/486858427.db2.gz RZDOAVNOKWYXQQ-UHFFFAOYSA-N 0 0 194.234 1.516 50 0 ADAARN CCCC(=O)OCCc1cn[nH]c1 84739923 486862615 /nfs/dbraw/zinc/86/26/15/486862615.db2.gz PFMNHYURBMMUTR-UHFFFAOYSA-N 0 0 182.223 1.296 50 0 ADAARN FC(F)(F)[C@H]1CSCCCN1 85315080 486867617 /nfs/dbraw/zinc/86/76/17/486867617.db2.gz TWDUPYSXQSNHGB-RXMQYKEDSA-N 0 0 185.214 1.644 50 0 ADAARN CCc1c(N)noc1C(F)(F)F 85278701 486867692 /nfs/dbraw/zinc/86/76/92/486867692.db2.gz ZYXBDWQPTAYNRW-UHFFFAOYSA-N 0 0 180.129 1.838 50 0 ADAARN FC(F)(F)[C@@H]1CSCCCN1 85315079 486868017 /nfs/dbraw/zinc/86/80/17/486868017.db2.gz TWDUPYSXQSNHGB-YFKPBYRVSA-N 0 0 185.214 1.644 50 0 ADAARN COCCOc1ccc(C=O)o1 85873838 486870288 /nfs/dbraw/zinc/87/02/88/486870288.db2.gz ZYBYBBJRZRCVPK-UHFFFAOYSA-N 0 0 170.164 1.117 50 0 ADAARN CCOc1ccc(C=O)o1 85873725 486870529 /nfs/dbraw/zinc/87/05/29/486870529.db2.gz NCTBTMFBOIURJB-UHFFFAOYSA-N 0 0 140.138 1.491 50 0 ADAARN CC1([C@]2(C)C[C@H]2CO)CC1 88158408 486910684 /nfs/dbraw/zinc/91/06/84/486910684.db2.gz YOOFKXBZIMIVHO-IONNQARKSA-N 0 0 140.226 1.805 50 0 ADAARN CC1([C@@]2(C)C[C@H]2CO)CC1 88158409 486910751 /nfs/dbraw/zinc/91/07/51/486910751.db2.gz YOOFKXBZIMIVHO-CBAPKCEASA-N 0 0 140.226 1.805 50 0 ADAARN CC1([C@]2(C)C[C@@H]2CO)CC1 88158406 486911085 /nfs/dbraw/zinc/91/10/85/486911085.db2.gz YOOFKXBZIMIVHO-VXNVDRBHSA-N 0 0 140.226 1.805 50 0 ADAARN CC1([C@@]2(C)C[C@@H]2CO)CC1 88158407 486911189 /nfs/dbraw/zinc/91/11/89/486911189.db2.gz YOOFKXBZIMIVHO-APPZFPTMSA-N 0 0 140.226 1.805 50 0 ADAARN CC(=O)Nc1cc2cc[nH]c2cn1 89213133 486912386 /nfs/dbraw/zinc/91/23/86/486912386.db2.gz MBKMHSQQCZNILL-UHFFFAOYSA-N 0 0 175.191 1.521 50 0 in-vitro ADAARN Nc1ncnc2c(F)cccc12 95629626 486913310 /nfs/dbraw/zinc/91/33/10/486913310.db2.gz HKXMPPUOIKJKKU-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN Cc1cc(=O)n(-c2ccc(O)cc2)[nH]1 100643050 486915134 /nfs/dbraw/zinc/91/51/34/486915134.db2.gz MNCHVPRJHLOQTH-UHFFFAOYSA-N 0 0 190.202 1.592 50 0 ADAARN Cc1c(N)cnc2[nH]ccc12 107116851 486920415 /nfs/dbraw/zinc/92/04/15/486920415.db2.gz WEGOSTLMIIGFBV-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN CCOC(=O)c1noc(N)c1Cl 107073043 486920615 /nfs/dbraw/zinc/92/06/15/486920615.db2.gz LTBDAVFYKGJEJK-UHFFFAOYSA-N 0 0 190.586 1.087 50 0 ADAARN CC(=O)c1ccnn1C1CCC1 107328165 486921430 /nfs/dbraw/zinc/92/14/30/486921430.db2.gz DWWZMJBJZVFICE-UHFFFAOYSA-N 0 0 164.208 1.811 50 0 ADAARN O=Cc1ccnn1C1CCC1 107324933 486921638 /nfs/dbraw/zinc/92/16/38/486921638.db2.gz XJDZPDFHCADPGN-UHFFFAOYSA-N 0 0 150.181 1.421 50 0 ADAARN OCC[C@H]1CCCC1(F)F 108282012 486922342 /nfs/dbraw/zinc/92/23/42/486922342.db2.gz UWVJZIWXTUZQFQ-ZCFIWIBFSA-N 0 0 150.168 1.804 50 0 ADAARN OCC[C@@H]1CCCC1(F)F 108282014 486922666 /nfs/dbraw/zinc/92/26/66/486922666.db2.gz UWVJZIWXTUZQFQ-LURJTMIESA-N 0 0 150.168 1.804 50 0 ADAARN C[C@H](CO)C1CCOCC1 116532091 486926793 /nfs/dbraw/zinc/92/67/93/486926793.db2.gz UHPCGDMDBFXQQY-SSDOTTSWSA-N 0 0 144.214 1.041 50 0 ADAARN C[C@@H](CO)C1CCOCC1 116532089 486926873 /nfs/dbraw/zinc/92/68/73/486926873.db2.gz UHPCGDMDBFXQQY-ZETCQYMHSA-N 0 0 144.214 1.041 50 0 ADAARN CC(=O)c1nc(Cl)ncc1F 146810669 486953254 /nfs/dbraw/zinc/95/32/54/486953254.db2.gz IJOIGOJNSAMUQL-UHFFFAOYSA-N 0 0 174.562 1.472 50 0 ADAARN COCc1ccc([C@H]2COCCN2)o1 164053205 486986724 /nfs/dbraw/zinc/98/67/24/486986724.db2.gz QABPWQZXHNZQBC-SECBINFHSA-N 0 0 197.234 1.087 50 0 ADAARN COCc1ccc([C@@H]2COCCN2)o1 164053091 486986845 /nfs/dbraw/zinc/98/68/45/486986845.db2.gz QABPWQZXHNZQBC-VIFPVBQESA-N 0 0 197.234 1.087 50 0 ADAARN COC(=O)Cc1cccc(C)c1OC 200021935 487016190 /nfs/dbraw/zinc/01/61/90/487016190.db2.gz SZEJQSWKOCAGDN-UHFFFAOYSA-N 0 0 194.230 1.719 50 0 ADAARN CC(=O)N1CCCc2cccnc21 202969355 487018601 /nfs/dbraw/zinc/01/86/01/487018601.db2.gz PFGDRPXRCKKWAK-UHFFFAOYSA-N 0 0 176.219 1.381 50 0 ADAARN CC(=O)c1ccnn1CC1CCC1 212770567 487023591 /nfs/dbraw/zinc/02/35/91/487023591.db2.gz CKPLVCDKTDWSML-UHFFFAOYSA-N 0 0 178.235 1.886 50 0 ADAARN C[C@H](CO)[C@H]1CCCCO1 213705864 487024089 /nfs/dbraw/zinc/02/40/89/487024089.db2.gz IDPHCOUJGUYMCZ-HTQZYQBOSA-N 0 0 144.214 1.184 50 0 ADAARN C[C@@H](CO)[C@H]1CCCCO1 213705805 487024017 /nfs/dbraw/zinc/02/40/17/487024017.db2.gz IDPHCOUJGUYMCZ-JGVFFNPUSA-N 0 0 144.214 1.184 50 0 ADAARN C[C@H](CO)[C@@H]1CCCCO1 213705732 487024287 /nfs/dbraw/zinc/02/42/87/487024287.db2.gz IDPHCOUJGUYMCZ-SFYZADRCSA-N 0 0 144.214 1.184 50 0 ADAARN C[C@@H](CO)[C@@H]1CCCCO1 213705668 487024350 /nfs/dbraw/zinc/02/43/50/487024350.db2.gz IDPHCOUJGUYMCZ-YUMQZZPRSA-N 0 0 144.214 1.184 50 0 ADAARN OCc1sncc1Br 213752888 487024505 /nfs/dbraw/zinc/02/45/05/487024505.db2.gz GNHSCDYOGJIADB-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 ADAARN COC(=O)c1c(C)ccc(N)c1F 214323651 487024971 /nfs/dbraw/zinc/02/49/71/487024971.db2.gz RSIDZTKHSXTEOT-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 ADAARN Cc1noc(Br)n1 214906523 487025696 /nfs/dbraw/zinc/02/56/96/487025696.db2.gz YLNKLCHIQZCUCV-UHFFFAOYSA-N 0 0 162.974 1.141 50 0 in-vitro ADAARN COc1cc(F)c(C=O)cc1C 214882222 487026089 /nfs/dbraw/zinc/02/60/89/487026089.db2.gz ONSDMJSLGGGRSJ-UHFFFAOYSA-N 0 0 168.167 1.955 50 0 ADAARN C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C)C1 225245794 487042046 /nfs/dbraw/zinc/04/20/46/487042046.db2.gz UQXAGOWEKWNTDN-OPRDCNLKSA-N 0 0 181.279 1.901 50 0 ADAARN C[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C)C1 225245828 487042165 /nfs/dbraw/zinc/04/21/65/487042165.db2.gz UQXAGOWEKWNTDN-BBBLOLIVSA-N 0 0 181.279 1.901 50 0 ADAARN CC(C)(C)c1coc(CN)n1 258430521 487134904 /nfs/dbraw/zinc/13/49/04/487134904.db2.gz CXAIOROYKSYADB-UHFFFAOYSA-N 0 0 154.213 1.431 50 0 ADAARN [NH3+]Cc1nccc2c1CCCC2 258526576 487135111 /nfs/dbraw/zinc/13/51/11/487135111.db2.gz MXDWMQHBMJGFCO-UHFFFAOYSA-N 0 0 162.236 1.419 50 0 ADAARN CC(C)[C@H]1[NH2+][C@H](C)CC[C@@H]1C(=O)[O-] 299805231 487139391 /nfs/dbraw/zinc/13/93/91/487139391.db2.gz DSKXFXDGOHMKOG-HRDYMLBCSA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@H]1[NH2+][C@H](C)CC[C@H]1C(=O)[O-] 299805232 487139480 /nfs/dbraw/zinc/13/94/80/487139480.db2.gz DSKXFXDGOHMKOG-IWSPIJDZSA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@H]1NC(=O)C12CCCC2 299805270 487139490 /nfs/dbraw/zinc/13/94/90/487139490.db2.gz GQLVLYDHEIOTQD-MRVPVSSYSA-N 0 0 167.252 1.701 50 0 ADAARN Cc1c2ccc(Cl)nc2nn1C 642813684 487309020 /nfs/dbraw/zinc/30/90/20/487309020.db2.gz QACCPQUIJPPABB-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 ADAARN FC1(F)C[C@@H]1n1cccn1 757115590 582457245 /nfs/dbraw/zinc/45/72/45/582457245.db2.gz GUDUFEDHFGENRJ-YFKPBYRVSA-N 0 0 144.124 1.463 50 0 ADAARN FC1(F)C[C@H]1n1cccn1 757115584 582457463 /nfs/dbraw/zinc/45/74/63/582457463.db2.gz GUDUFEDHFGENRJ-RXMQYKEDSA-N 0 0 144.124 1.463 50 0 ADAARN O=C(c1ncc(CO)s1)C1CC1 757124830 582457531 /nfs/dbraw/zinc/45/75/31/582457531.db2.gz PEYQJINEOZYTEQ-UHFFFAOYSA-N 0 0 183.232 1.228 50 0 ADAARN CC(C)(C)C(=O)c1ncc(CO)s1 757125771 582457596 /nfs/dbraw/zinc/45/75/96/582457596.db2.gz UCCFIQKVPJYXHG-UHFFFAOYSA-N 0 0 199.275 1.864 50 0 ADAARN CC(C)C(=O)c1ncc(CO)s1 757125663 582457663 /nfs/dbraw/zinc/45/76/63/582457663.db2.gz SGJFKXRCUHODEJ-UHFFFAOYSA-N 0 0 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C=CC(=O)N1CC[C@H]([C@@H]2CCOC2)C1 863970180 583313833 /nfs/dbraw/zinc/31/38/33/583313833.db2.gz CQIOHXWOSKDGIV-VHSXEESVSA-N 0 0 195.262 1.057 50 0 ADAARN C=CC(=O)N1CC(COC)(C2CC2)C1 863970844 583313893 /nfs/dbraw/zinc/31/38/93/583313893.db2.gz WFEWYXQFZTVBQP-UHFFFAOYSA-N 0 0 195.262 1.057 50 0 ADAARN C=CC(=O)Nc1cccc2c1OCO2 863970875 583313911 /nfs/dbraw/zinc/31/39/11/583313911.db2.gz YGOCMSWRKFMIFC-UHFFFAOYSA-N 0 0 191.186 1.540 50 0 ADAARN C=CC(=O)N1C[C@@H](C)OC2(CCC2)C1 863970633 583313985 /nfs/dbraw/zinc/31/39/85/583313985.db2.gz PNYDTXFKAKOPES-SECBINFHSA-N 0 0 195.262 1.342 50 0 ADAARN C=CC(=O)N1Cc2cccnc2C1 863970215 583314100 /nfs/dbraw/zinc/31/41/00/583314100.db2.gz FQWRPMLMAMFIII-UHFFFAOYSA-N 0 0 174.203 1.110 50 0 ADAARN C=CC(=O)Nc1cnn2ccccc12 863970443 583314157 /nfs/dbraw/zinc/31/41/57/583314157.db2.gz KGCNYHUQYJUTHJ-UHFFFAOYSA-N 0 0 187.202 1.459 50 0 ADAARN C=CC(=O)Nc1cc2ccccn2n1 863970381 583314168 /nfs/dbraw/zinc/31/41/68/583314168.db2.gz GKUSJKZFESSFGI-UHFFFAOYSA-N 0 0 187.202 1.459 50 0 ADAARN C=CC(=O)N1CC[C@@H]([C@H]2CCOC2)C1 863970181 583314171 /nfs/dbraw/zinc/31/41/71/583314171.db2.gz CQIOHXWOSKDGIV-ZJUUUORDSA-N 0 0 195.262 1.057 50 0 ADAARN C=CC(=O)Nc1ccnc2cccnc12 863970422 583314208 /nfs/dbraw/zinc/31/42/08/583314208.db2.gz JGDDJHHPGCOTCO-UHFFFAOYSA-N 0 0 199.213 1.176 50 0 ADAARN C=CC(=O)Nc1cn(C)nc1C1CC1 863970821 583314217 /nfs/dbraw/zinc/31/42/17/583314217.db2.gz VCAIWBWLMWZWQJ-UHFFFAOYSA-N 0 0 191.234 1.422 50 0 ADAARN C=CC(=O)N1CC[C@H]([C@H]2CCOC2)C1 863970179 583314320 /nfs/dbraw/zinc/31/43/20/583314320.db2.gz CQIOHXWOSKDGIV-UWVGGRQHSA-N 0 0 195.262 1.057 50 0 ADAARN C=CC(=O)N1CC(C2CCOCC2)C1 863970206 583314333 /nfs/dbraw/zinc/31/43/33/583314333.db2.gz FKYGKAOXEIXAKK-UHFFFAOYSA-N 0 0 195.262 1.057 50 0 ADAARN C=CC(=O)Nc1nccc(C2CC2)n1 863970463 583314341 /nfs/dbraw/zinc/31/43/41/583314341.db2.gz LSHQJEPGRHAMKG-UHFFFAOYSA-N 0 0 189.218 1.479 50 0 ADAARN c1cc(-c2cc(C3CC3)no2)n[nH]1 864045112 583314803 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/nfs/dbraw/zinc/49/16/34/583491634.db2.gz AJMQZAOBYZICIG-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN O=C1CC2(OCCO2)c2ccccc21 219007096 583495342 /nfs/dbraw/zinc/49/53/42/583495342.db2.gz DSRQEABFLNCFKB-UHFFFAOYSA-N 0 0 190.198 1.473 50 0 ADAARN C[C@H](CO)COC(=O)C(C)(C)C 219794011 583499408 /nfs/dbraw/zinc/49/94/08/583499408.db2.gz QVACGRAEIGECNX-SSDOTTSWSA-N 0 0 174.240 1.204 50 0 ADAARN C[C@@H](CO)COC(=O)C(C)(C)C 219793952 583499441 /nfs/dbraw/zinc/49/94/41/583499441.db2.gz QVACGRAEIGECNX-ZETCQYMHSA-N 0 0 174.240 1.204 50 0 ADAARN c1c[nH]c(-c2nnc3n2CCCC3)c1 887282806 583508356 /nfs/dbraw/zinc/50/83/56/583508356.db2.gz BKNHCOVRYAHUID-UHFFFAOYSA-N 0 0 188.234 1.610 50 0 ADAARN O[C@@H]1CC[C@H]1OC1CCC1 828865577 583513176 /nfs/dbraw/zinc/51/31/76/583513176.db2.gz SEMYVBLZLOGHPB-HTQZYQBOSA-N 0 0 142.198 1.079 50 0 ADAARN O[C@@H]1CC[C@H]1OCC1CCCC1 828865438 583513436 /nfs/dbraw/zinc/51/34/36/583513436.db2.gz PQEYJCAGRVVWJM-NXEZZACHSA-N 0 0 170.252 1.717 50 0 ADAARN O[C@@H]1COC[C@H]1OC1CCCCC1 828868043 583513477 /nfs/dbraw/zinc/51/34/77/583513477.db2.gz KFQAXOVRJLTSTD-NXEZZACHSA-N 0 0 186.251 1.095 50 0 ADAARN c1ccc2c(c1)CCN(C1COC1)C2 827604346 583513512 /nfs/dbraw/zinc/51/35/12/583513512.db2.gz XZJARGSTBWGQQZ-UHFFFAOYSA-N 0 0 189.258 1.444 50 0 ADAARN N=C(NC1CC1)C(F)(F)F 826815994 583513665 /nfs/dbraw/zinc/51/36/65/583513665.db2.gz AXNBIXIVVHRDBF-UHFFFAOYSA-N 0 0 152.119 1.278 50 0 ADAARN CCCCC[N@H+](CC)CCC(=O)[O-] 38024773 490013824 /nfs/dbraw/zinc/01/38/24/490013824.db2.gz JVSVAMUJKXOMIK-UHFFFAOYSA-N 0 0 187.283 1.973 50 0 in-vitro ADAARN O=Cc1cnn(CC2CCC2)c1 73711499 490020031 /nfs/dbraw/zinc/02/00/31/490020031.db2.gz VCSJAYMPUKYLDV-UHFFFAOYSA-N 0 0 164.208 1.496 50 0 ADAARN O=Cc1nncn1Cc1ccccc1 75844242 490022529 /nfs/dbraw/zinc/02/25/29/490022529.db2.gz HPXAYPCPSBFHHE-UHFFFAOYSA-N 0 0 187.202 1.139 50 0 ADAARN O=C1CC[C@@H]2COCC[C@H]2C1 76590064 490023256 /nfs/dbraw/zinc/02/32/56/490023256.db2.gz HIQCTGKUEAWDON-JGVFFNPUSA-N 0 0 154.209 1.392 50 0 ADAARN CC(C)[C@H]1COCCC1=O 76575481 490023284 /nfs/dbraw/zinc/02/32/84/490023284.db2.gz MSYRRKHGWNZJRK-SSDOTTSWSA-N 0 0 142.198 1.248 50 0 ADAARN CN(C)c1cccc2c1ncn2C 76208324 490023348 /nfs/dbraw/zinc/02/33/48/490023348.db2.gz HAQJTNNCIARYIT-UHFFFAOYSA-N 0 0 175.235 1.639 50 0 ADAARN CC(C)[C@@H]1COCCC1=O 76575479 490023589 /nfs/dbraw/zinc/02/35/89/490023589.db2.gz MSYRRKHGWNZJRK-ZETCQYMHSA-N 0 0 142.198 1.248 50 0 ADAARN CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O 100851345 490026698 /nfs/dbraw/zinc/02/66/98/490026698.db2.gz GDNNOARLJHGMPZ-BQBZGAKWSA-N 0 0 199.637 1.134 50 0 ADAARN COC[C@H](C(=O)OC)c1ccccc1 114650849 490027434 /nfs/dbraw/zinc/02/74/34/490027434.db2.gz NCJJAGRWWBMRNF-JTQLQIEISA-N 0 0 194.230 1.590 50 0 ADAARN COC[C@@H](C(=O)OC)c1ccccc1 114650846 490027498 /nfs/dbraw/zinc/02/74/98/490027498.db2.gz NCJJAGRWWBMRNF-SNVBAGLBSA-N 0 0 194.230 1.590 50 0 ADAARN CC(C)COc1ccc(O)cn1 204603359 490065112 /nfs/dbraw/zinc/06/51/12/490065112.db2.gz MOLJVBVIZXJELC-UHFFFAOYSA-N 0 0 167.208 1.822 50 0 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491021044 /nfs/dbraw/zinc/02/10/44/491021044.db2.gz DPHHDYGAXAVFIA-UHFFFAOYSA-N 0 0 148.161 1.620 50 0 ADAARN C=CC(=O)N(C)C[C@@H]1CCCOC1 82544922 491022238 /nfs/dbraw/zinc/02/22/38/491022238.db2.gz UKPDXPRETXDNJF-VIFPVBQESA-N 0 0 183.251 1.057 50 0 ADAARN C=CC(=O)N1CCCSCC1 42444574 491021260 /nfs/dbraw/zinc/02/12/60/491021260.db2.gz NGNXDCGXLCTBKH-UHFFFAOYSA-N 0 0 171.265 1.138 50 0 ADAARN CCNC(=O)CCc1ccc(O)cc1 60314892 491021304 /nfs/dbraw/zinc/02/13/04/491021304.db2.gz POPOJTTVFWVGDK-UHFFFAOYSA-N 0 0 193.246 1.461 50 0 ADAARN C=CC(=O)N(C)C[C@H]1CCCOC1 82544923 491022312 /nfs/dbraw/zinc/02/23/12/491022312.db2.gz UKPDXPRETXDNJF-SECBINFHSA-N 0 0 183.251 1.057 50 0 ADAARN C=CC(=O)NCc1c(C)noc1C 86109568 491028149 /nfs/dbraw/zinc/02/81/49/491028149.db2.gz BLYXPBOVDHYJRL-UHFFFAOYSA-N 0 0 180.207 1.094 50 0 ADAARN Cc1ccc(F)c(O)c1C=O 83124668 491023599 /nfs/dbraw/zinc/02/35/99/491023599.db2.gz NHOCLONADYYGAT-UHFFFAOYSA-N 0 0 154.140 1.652 50 0 ADAARN CCOCc1nc(C)cc(Cl)n1 84062631 491025922 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/nfs/dbraw/zinc/17/68/99/132176899.db2.gz CDULRTBXVPTIQA-UHFFFAOYSA-N 0 0 196.225 1.182 50 0 ADAARN O=Cc1ccc(N2CCOCC2)cc1 31321 132177385 /nfs/dbraw/zinc/17/73/85/132177385.db2.gz FOAQOAXQMISINY-UHFFFAOYSA-N 0 0 191.230 1.336 50 0 in-vitro ADAARN Nc1ccccc1N1CCCCC1=O 19415899 132177400 /nfs/dbraw/zinc/17/74/00/132177400.db2.gz QDVSRWSFNKRYCC-UHFFFAOYSA-N 0 0 190.246 1.786 50 0 ADAARN Clc1ccccc1N1CC[NH2+]CC1 15872 132177608 /nfs/dbraw/zinc/17/76/08/132177608.db2.gz PWZDJIUQHUGFRJ-UHFFFAOYSA-N 0 0 196.681 1.750 50 0 in-vivo ADAARN O=C1CCCN(c2ccccc2)N1 3709 132177675 /nfs/dbraw/zinc/17/76/75/132177675.db2.gz XHYBFCBDMIPDON-UHFFFAOYSA-N 0 0 176.219 1.318 50 0 ADAARN Cc1nccnc1N1CCCCC1 1742 132177738 /nfs/dbraw/zinc/17/77/38/132177738.db2.gz BJHCGMHPEKLROM-UHFFFAOYSA-N 0 0 177.251 1.775 50 0 in-man ADAARN Clc1cccc(N2CC[NH2+]CC2)c1 4285 132177760 /nfs/dbraw/zinc/17/77/60/132177760.db2.gz VHFVKMTVMIZMIK-UHFFFAOYSA-N 0 0 196.681 1.750 50 0 world ADAARN O=CN1CCCc2ccccc21 28036 132177764 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CC(=O)N1CCCc2ccccc21 209639 132178457 /nfs/dbraw/zinc/17/84/57/132178457.db2.gz RRWLNRQGJSQRAF-UHFFFAOYSA-N 0 0 175.231 1.986 50 0 in-vitro ADAARN O=Cc1ccccc1N1CCOCC1 165684 132178514 /nfs/dbraw/zinc/17/85/14/132178514.db2.gz GTTAEWVBVHSDLX-UHFFFAOYSA-N 0 0 191.230 1.336 50 0 in-vitro ADAARN Nc1nc(N2CCCCC2)ncc1F 187062 132178519 /nfs/dbraw/zinc/17/85/19/132178519.db2.gz KAQNJNCWGVBSTN-UHFFFAOYSA-N 0 0 196.229 1.188 50 0 in-vitro ADAARN CN1C(=O)CSc2ccccc21 259867 132178533 /nfs/dbraw/zinc/17/85/33/132178533.db2.gz SHUQPYGJXCEBIM-UHFFFAOYSA-N 0 0 179.244 1.755 50 0 ADAARN Oc1ccccc1N1CCOCC1 164280 132178537 /nfs/dbraw/zinc/17/85/37/132178537.db2.gz VMPYFWTYGZZUMY-UHFFFAOYSA-N 0 0 179.219 1.229 50 0 in-vitro ADAARN Nc1ccc(N2CCOCC2)c(F)c1 1399227 132178909 /nfs/dbraw/zinc/17/89/09/132178909.db2.gz FQGIBHQUVCGEAC-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 in-vitro ADAARN CC(=O)N1CCC(=O)c2ccccc21 1715740 132178984 /nfs/dbraw/zinc/17/89/84/132178984.db2.gz FSCBVPABAPSIMB-UHFFFAOYSA-N 0 0 189.214 1.626 50 0 in-vitro ADAARN Oc1ccc(N2CCOCC2)cc1 1680404 132179014 /nfs/dbraw/zinc/17/90/14/132179014.db2.gz GPPRMDWJKBFBMZ-UHFFFAOYSA-N 0 0 179.219 1.229 50 0 ADAARN C[NH+]1CCN(c2ccccc2)CC1 1634034 132179044 /nfs/dbraw/zinc/17/90/44/132179044.db2.gz WQDDXVGJRSTLED-UHFFFAOYSA-N 0 0 176.263 1.438 50 0 in-vitro ADAARN O=C1NCCCN1c1ccccc1 1436257 132179082 /nfs/dbraw/zinc/17/90/82/132179082.db2.gz UMIOVNLOMRBFII-UHFFFAOYSA-N 0 0 176.219 1.606 50 0 ADAARN C[NH+]1CCN(c2ccccc2N)CC1 555435 132179174 /nfs/dbraw/zinc/17/91/74/132179174.db2.gz INWHDRNGZMHXEZ-UHFFFAOYSA-N 0 0 191.278 1.021 50 0 in-vitro ADAARN Cc1ncc(O)c(N2CCCCC2)n1 2529367 132179224 /nfs/dbraw/zinc/17/92/24/132179224.db2.gz LCXLBGNWDVOVOU-UHFFFAOYSA-N 0 0 193.250 1.481 50 0 ADAARN c1cnc(N2CCCCC2)cn1 1701961 132179286 /nfs/dbraw/zinc/17/92/86/132179286.db2.gz FMPQINQOBNERLC-UHFFFAOYSA-N 0 0 163.224 1.467 50 0 ADAARN Cc1cccc(N2CCOCC2)c1 1442511 132179426 /nfs/dbraw/zinc/17/94/26/132179426.db2.gz HDMDXJAWWCMBSV-UHFFFAOYSA-N 0 0 177.247 1.832 50 0 ADAARN Nc1cc(F)ccc1N1CCOCC1 2538782 132179435 /nfs/dbraw/zinc/17/94/35/132179435.db2.gz NSVHSRBHIFWVGP-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 ADAARN NC(=S)N1CCCc2ccccc21 500073 132179574 /nfs/dbraw/zinc/17/95/74/132179574.db2.gz HVAIRLQMYATCKN-UHFFFAOYSA-N 0 0 192.287 1.683 50 0 ADAARN O=C1CCCC(=O)N1c1ccccc1 1598991 132179608 /nfs/dbraw/zinc/17/96/08/132179608.db2.gz WTQATTHFRGMBML-UHFFFAOYSA-N 0 0 189.214 1.730 50 0 in-vitro ADAARN O=C1CCN(c2ccccc2)CC1 1676484 132179628 /nfs/dbraw/zinc/17/96/28/132179628.db2.gz VPGLFNOKHAIGEC-UHFFFAOYSA-N 0 0 175.231 1.856 50 0 ADAARN OCc1cccnc1N1CCCCC1 2548376 132179648 /nfs/dbraw/zinc/17/96/48/132179648.db2.gz HGYMJKQSUHUNAO-UHFFFAOYSA-N 0 0 192.262 1.564 50 0 ADAARN C[C@H]1Oc2ccc(N)cc2N(C)C1=O 4997807 132179937 /nfs/dbraw/zinc/17/99/37/132179937.db2.gz VMAFNQGGBBRALN-ZCFIWIBFSA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN N#CN1c2ccccc2C=C[C@H]1O 4578264 132179948 /nfs/dbraw/zinc/17/99/48/132179948.db2.gz GXIXLQJBGXQENY-SNVBAGLBSA-N 0 0 172.187 1.319 50 0 in-vitro ADAARN C[C@@H]1Oc2ccc(N)cc2N(C)C1=O 4997808 132180013 /nfs/dbraw/zinc/18/00/13/132180013.db2.gz VMAFNQGGBBRALN-LURJTMIESA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN OCc1cccc(N2CCOCC2)c1 4271698 132180044 /nfs/dbraw/zinc/18/00/44/132180044.db2.gz MXBVALXTJZMIJB-UHFFFAOYSA-N 0 0 193.246 1.016 50 0 in-vitro ADAARN O=C1CCN(c2ccccc2F)CC1 2559722 132180104 /nfs/dbraw/zinc/18/01/04/132180104.db2.gz VXTRVLMTMGCKIE-UHFFFAOYSA-N 0 0 193.221 1.995 50 0 in-vitro ADAARN CN1C(=O)C(C)(C)Nc2ccccc21 4115888 132180108 /nfs/dbraw/zinc/18/01/08/132180108.db2.gz NJNXNAWEVLDAOW-UHFFFAOYSA-N 0 0 190.246 1.854 50 0 in-vitro ADAARN CN1CCNc2ccccc21 3604990 132180140 /nfs/dbraw/zinc/18/01/40/132180140.db2.gz SXLZJUPRTINRQQ-UHFFFAOYSA-N 0 0 148.209 1.548 50 0 in-vitro ADAARN O=C1COCCN1c1ccccc1 3013248 132180158 /nfs/dbraw/zinc/18/01/58/132180158.db2.gz SIWXCJHUZAEIAE-UHFFFAOYSA-N 0 0 177.203 1.050 50 0 ADAARN O=C1CCN(c2ccc(F)cc2)CC1 2559656 132180170 /nfs/dbraw/zinc/18/01/70/132180170.db2.gz OLYMDXQWTWIJHJ-UHFFFAOYSA-N 0 0 193.221 1.995 50 0 in-vitro ADAARN Cc1c(N)cccc1N1CCOCC1 4245262 132180201 /nfs/dbraw/zinc/18/02/01/132180201.db2.gz ZALIKPFMNQUVDC-UHFFFAOYSA-N 0 0 192.262 1.414 50 0 ADAARN O=Cc1cnc(N2CCCCC2)nc1 4487046 132180208 /nfs/dbraw/zinc/18/02/08/132180208.db2.gz CDYSOZHCSGJKEP-UHFFFAOYSA-N 0 0 191.234 1.279 50 0 in-vitro ADAARN CN1C(=O)CSc2cc(F)ccc21 4106568 132180225 /nfs/dbraw/zinc/18/02/25/132180225.db2.gz BARYOYUMWAJJEZ-UHFFFAOYSA-N 0 0 197.234 1.894 50 0 ADAARN CN1CCCc2cc(C=O)ccc21 3882898 132180314 /nfs/dbraw/zinc/18/03/14/132180314.db2.gz XPXZIZIGEKZVMQ-UHFFFAOYSA-N 0 0 175.231 1.882 50 0 in-vitro ADAARN O=C1COc2cccc3c2N1CCC3 4783933 132180361 /nfs/dbraw/zinc/18/03/61/132180361.db2.gz CCFZNUNYKPHMCU-UHFFFAOYSA-N 0 0 189.214 1.358 50 0 ADAARN O=Cc1cccc(N2CCOCC2)c1 4277351 132180393 /nfs/dbraw/zinc/18/03/93/132180393.db2.gz LQORKFSMUOSSQM-UHFFFAOYSA-N 0 0 191.230 1.336 50 0 in-vitro ADAARN N#CN1c2ccccc2C=C[C@@H]1O 4578261 132180481 /nfs/dbraw/zinc/18/04/81/132180481.db2.gz GXIXLQJBGXQENY-JTQLQIEISA-N 0 0 172.187 1.319 50 0 in-vitro ADAARN OCc1ccc(N2CCCCC2)nc1 2563901 132180565 /nfs/dbraw/zinc/18/05/65/132180565.db2.gz VLAMDMADWWGEDH-UHFFFAOYSA-N 0 0 192.262 1.564 50 0 in-vitro ADAARN CN1C(=O)CC(=O)c2ccccc21 5719775 132180919 /nfs/dbraw/zinc/18/09/19/132180919.db2.gz CLYBXZIOLFPNSX-UHFFFAOYSA-N 0 0 175.187 1.236 50 0 biogenic,in-vitro ADAARN O=c1ccc(N2CCCCC2)n[nH]1 6753418 132181099 /nfs/dbraw/zinc/18/10/99/132181099.db2.gz XFJRVCBSSKKEQC-UHFFFAOYSA-N 0 0 179.223 1.173 50 0 ADAARN CN1C[C@H](CCO)Cc2ccccc21 5328889 132181155 /nfs/dbraw/zinc/18/11/55/132181155.db2.gz WKWQBUAAGQRYIT-SNVBAGLBSA-N 0 0 191.274 1.678 50 0 ADAARN C[C@@H]1Oc2ccccc2N(C)C1=O 5183608 132181160 /nfs/dbraw/zinc/18/11/60/132181160.db2.gz UXMWUVVVYLBSGM-ZETCQYMHSA-N 0 0 177.203 1.430 50 0 ADAARN CN1CCC(=O)c2ccccc21 5850628 132181306 /nfs/dbraw/zinc/18/13/06/132181306.db2.gz PFRCTAQFFQYTKL-UHFFFAOYSA-N 0 0 161.204 1.709 50 0 in-vitro ADAARN CN1C(=O)CCc2ccccc21 6126092 132181589 /nfs/dbraw/zinc/18/15/89/132181589.db2.gz GRDNENMVSPDQBD-UHFFFAOYSA-N 0 0 161.204 1.596 50 0 in-vitro ADAARN CN1CCOc2ccccc21 5586587 132181616 /nfs/dbraw/zinc/18/16/16/132181616.db2.gz YJRQBOOMJGYUPI-UHFFFAOYSA-N 0 0 149.193 1.515 50 0 ADAARN CN1C[C@@H](CCO)Cc2ccccc21 5328905 132181657 /nfs/dbraw/zinc/18/16/57/132181657.db2.gz WKWQBUAAGQRYIT-JTQLQIEISA-N 0 0 191.274 1.678 50 0 ADAARN C[C@H]1Oc2ccccc2N(C)C1=O 5183605 132181672 /nfs/dbraw/zinc/18/16/72/132181672.db2.gz UXMWUVVVYLBSGM-SSDOTTSWSA-N 0 0 177.203 1.430 50 0 ADAARN CCN1C(=O)COc2cc(N)ccc21 11757330 132182242 /nfs/dbraw/zinc/18/22/42/132182242.db2.gz JGZOPAFCIFAFAR-UHFFFAOYSA-N 0 0 192.218 1.014 50 0 in-vitro ADAARN Nc1cccc(N2CCCCC2=O)c1 11920099 132182279 /nfs/dbraw/zinc/18/22/79/132182279.db2.gz IKAXDWLBXTZJNN-UHFFFAOYSA-N 0 0 190.246 1.786 50 0 in-vitro ADAARN OCc1ccnc(N2CCCCC2)c1 12370419 132182414 /nfs/dbraw/zinc/18/24/14/132182414.db2.gz QAQDFPCLEBLUQJ-UHFFFAOYSA-N 0 0 192.262 1.564 50 0 ADAARN CC1CCN(c2ccc(N)cn2)CC1 11757349 132182471 /nfs/dbraw/zinc/18/24/71/132182471.db2.gz HEVSOVFIHZLGNO-UHFFFAOYSA-N 0 0 191.278 1.900 50 0 ADAARN OCc1cccc(N2CCCCC2)n1 12370233 132182477 /nfs/dbraw/zinc/18/24/77/132182477.db2.gz WLHPFWHASVOLSO-UHFFFAOYSA-N 0 0 192.262 1.564 50 0 in-vitro ADAARN C[C@H]1Oc2cc(N)ccc2N(C)C1=O 11757334 132182492 /nfs/dbraw/zinc/18/24/92/132182492.db2.gz OIQGECPSMWFOCC-ZCFIWIBFSA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(N2CCCCC2)n1 8925976 132182566 /nfs/dbraw/zinc/18/25/66/132182566.db2.gz MONLCVZETJZNSP-UHFFFAOYSA-N 0 0 193.250 1.069 50 0 ADAARN c1cc2c3c(c1)NCCN3CCC2 11737047 132182694 /nfs/dbraw/zinc/18/26/94/132182694.db2.gz GBSCUUZUTFIHQC-UHFFFAOYSA-N 0 0 174.247 1.865 50 0 in-vitro ADAARN C[C@@H]1Oc2cc(N)ccc2N(C)C1=O 11757333 132182698 /nfs/dbraw/zinc/18/26/98/132182698.db2.gz OIQGECPSMWFOCC-LURJTMIESA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN C[C@H]1CCCN(c2ccc(N)cn2)C1 11568753 132182923 /nfs/dbraw/zinc/18/29/23/132182923.db2.gz LRGWVZOXEDFUGF-VIFPVBQESA-N 0 0 191.278 1.900 50 0 ADAARN C[C@@H]1CCCN(c2ccc(N)cn2)C1 11568752 132182934 /nfs/dbraw/zinc/18/29/34/132182934.db2.gz LRGWVZOXEDFUGF-SECBINFHSA-N 0 0 191.278 1.900 50 0 ADAARN C[C@@H]1Oc2c(N)cccc2N(C)C1=O 15021828 132183474 /nfs/dbraw/zinc/18/34/74/132183474.db2.gz GQOMNROUYXDZGL-LURJTMIESA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN Nc1ccc(N2CCCCC2)nc1 18217797 132183540 /nfs/dbraw/zinc/18/35/40/132183540.db2.gz WONYQZCHGNGJRW-UHFFFAOYSA-N 0 0 177.251 1.654 50 0 in-vitro ADAARN C[C@H]1Oc2c(N)cccc2N(C)C1=O 15021831 132183605 /nfs/dbraw/zinc/18/36/05/132183605.db2.gz GQOMNROUYXDZGL-ZCFIWIBFSA-N 0 0 192.218 1.013 50 0 in-vitro ADAARN O=C1CCN(c2cccc(F)c2)CC1 19430301 132183644 /nfs/dbraw/zinc/18/36/44/132183644.db2.gz FBLDYOQSZAVPAL-UHFFFAOYSA-N 0 0 193.221 1.995 50 0 in-vitro ADAARN NN1CCCc2ccccc21 15416126 132183678 /nfs/dbraw/zinc/18/36/78/132183678.db2.gz OQMROOTVLOXIJH-UHFFFAOYSA-N 0 0 148.209 1.313 50 0 in-vitro ADAARN N=C1CCNC(=O)N1c1ccccc1 18191792 132183863 /nfs/dbraw/zinc/18/38/63/132183863.db2.gz CGOXHUYIDTVTBG-UHFFFAOYSA-N 0 0 189.218 1.584 50 0 ADAARN OC1CCN(c2ccccn2)CC1 14628710 132183921 /nfs/dbraw/zinc/18/39/21/132183921.db2.gz UCNPUVAHPJTRPG-UHFFFAOYSA-N 0 0 178.235 1.043 50 0 in-vitro ADAARN O=C1CCN(c2ccccn2)CC1 19505840 132184005 /nfs/dbraw/zinc/18/40/05/132184005.db2.gz CSNJUQMJDHNKHI-UHFFFAOYSA-N 0 0 176.219 1.251 50 0 in-vitro ADAARN Fc1cccnc1N1CCOCC1 19721285 132184421 /nfs/dbraw/zinc/18/44/21/132184421.db2.gz CNVYEJLKNZBHKU-UHFFFAOYSA-N 0 0 182.198 1.057 50 0 in-vitro ADAARN CC(=O)N1CCCc2cc(N)ccc21 19874434 132184663 /nfs/dbraw/zinc/18/46/63/132184663.db2.gz VORCSTVWTCFCFA-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 in-vitro ADAARN CC(=O)N1CCCc2ccc(N)cc21 20182738 132184689 /nfs/dbraw/zinc/18/46/89/132184689.db2.gz QPSYNMDBUGKTJA-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 in-vitro ADAARN CC1CCN(c2ccc(N)nc2)CC1 19868001 132184699 /nfs/dbraw/zinc/18/46/99/132184699.db2.gz RTXJEYGVDAMLMZ-UHFFFAOYSA-N 0 0 191.278 1.900 50 0 ADAARN O=Cc1cccc(N2CCCCC2)n1 20230783 132184782 /nfs/dbraw/zinc/18/47/82/132184782.db2.gz CFKVMXWXARUDQI-UHFFFAOYSA-N 0 0 190.246 1.884 50 0 in-vitro ADAARN Nc1ccc(N2CCCCC2)cn1 19868173 132184815 /nfs/dbraw/zinc/18/48/15/132184815.db2.gz NEUQZUUDMLYGQM-UHFFFAOYSA-N 0 0 177.251 1.654 50 0 in-vitro ADAARN OCCN1CCCc2ccccc21 19737123 132184824 /nfs/dbraw/zinc/18/48/24/132184824.db2.gz PXVIVYWHHZOPGK-UHFFFAOYSA-N 0 0 177.247 1.432 50 0 in-vitro ADAARN O=C1CCN(c2cccc(F)n2)CC1 20246930 132184915 /nfs/dbraw/zinc/18/49/15/132184915.db2.gz VDABBWFIBCXQRU-UHFFFAOYSA-N 0 0 194.209 1.390 50 0 in-vitro ADAARN Clc1cccnc1N1CCOCC1 19721263 132184961 /nfs/dbraw/zinc/18/49/61/132184961.db2.gz KCKQIVLNKGDTGJ-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 in-vitro ADAARN OCCCN1CCCc2ccccc21 19737122 132184970 /nfs/dbraw/zinc/18/49/70/132184970.db2.gz AAKVLPGQUNHQTK-UHFFFAOYSA-N 0 0 191.274 1.822 50 0 in-vitro ADAARN O=Cc1ccc(N2CCCCC2)nc1 20231041 132184972 /nfs/dbraw/zinc/18/49/72/132184972.db2.gz RKIMIISNVCLRLA-UHFFFAOYSA-N 0 0 190.246 1.884 50 0 in-vitro ADAARN O=Cc1cccnc1N1CCCCC1 19851203 132184981 /nfs/dbraw/zinc/18/49/81/132184981.db2.gz FLDRUPSZWQXUDD-UHFFFAOYSA-N 0 0 190.246 1.884 50 0 ADAARN CN1CCOc2ccc(N)cc21 19760183 132184985 /nfs/dbraw/zinc/18/49/85/132184985.db2.gz ZTBQQMRMUWBAOB-UHFFFAOYSA-N 0 0 164.208 1.097 50 0 in-vitro ADAARN O=C1CCCCN1c1ccc(O)cc1 22061067 132185508 /nfs/dbraw/zinc/18/55/08/132185508.db2.gz PUGFQIKPJUHWEV-UHFFFAOYSA-N 0 0 191.230 1.909 50 0 in-vitro ADAARN O[C@@H]1CCCN(c2ccccn2)C1 22034710 132185534 /nfs/dbraw/zinc/18/55/34/132185534.db2.gz MWCHBDDDUIMMLF-SECBINFHSA-N 0 0 178.235 1.043 50 0 ADAARN Nc1ccccc1N1CCC(O)CC1 20267238 132185609 /nfs/dbraw/zinc/18/56/09/132185609.db2.gz KHXSBUSJNPXVGY-UHFFFAOYSA-N 0 0 192.262 1.230 50 0 in-vitro ADAARN Nc1cccnc1N1CCCCC1 20317416 132185651 /nfs/dbraw/zinc/18/56/51/132185651.db2.gz SNRAPFORRCKQQR-UHFFFAOYSA-N 0 0 177.251 1.654 50 0 in-vitro ADAARN C[C@@H]1CCCN(c2ncccc2N)C1 20317253 132185678 /nfs/dbraw/zinc/18/56/78/132185678.db2.gz MCBVTAPXPAXYFY-SECBINFHSA-N 0 0 191.278 1.900 50 0 ADAARN C[C@H]1CCCN(c2ncccc2N)C1 20317258 132185753 /nfs/dbraw/zinc/18/57/53/132185753.db2.gz MCBVTAPXPAXYFY-VIFPVBQESA-N 0 0 191.278 1.900 50 0 ADAARN Cc1cc(N2CCOCC2)ccc1N 20283141 132185783 /nfs/dbraw/zinc/18/57/83/132185783.db2.gz ZGJUJDQANIYVAL-UHFFFAOYSA-N 0 0 192.262 1.414 50 0 in-vitro ADAARN Fc1ccc(N2CCOCC2)cc1 21987482 132185832 /nfs/dbraw/zinc/18/58/32/132185832.db2.gz NSTVGWPAPZDCDY-UHFFFAOYSA-N 0 0 181.210 1.662 50 0 ADAARN Clc1ccnc(N2CCOCC2)c1 20358046 132185937 /nfs/dbraw/zinc/18/59/37/132185937.db2.gz NEERRKPKVXOJPT-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 ADAARN Nc1ccc(N2CCOCC2)cc1F 21987622 132186010 /nfs/dbraw/zinc/18/60/10/132186010.db2.gz VMIJMGVGJOUFCC-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 in-vitro ADAARN O[C@H]1CCCN(c2ccccn2)C1 22034714 132186017 /nfs/dbraw/zinc/18/60/17/132186017.db2.gz MWCHBDDDUIMMLF-VIFPVBQESA-N 0 0 178.235 1.043 50 0 ADAARN CC1CCN(c2ncccc2N)CC1 20317268 132186040 /nfs/dbraw/zinc/18/60/40/132186040.db2.gz JNBHCONHFUNVNI-UHFFFAOYSA-N 0 0 191.278 1.900 50 0 ADAARN Nc1cnc(N2CCCCC2)nc1 20357598 132186075 /nfs/dbraw/zinc/18/60/75/132186075.db2.gz KTPJWCNUYFLRRS-UHFFFAOYSA-N 0 0 178.239 1.049 50 0 ADAARN S=c1cc(N2CCCCC2)nc[nH]1 33268013 132186888 /nfs/dbraw/zinc/18/68/88/132186888.db2.gz ZUTDSLFHLWKQLE-UHFFFAOYSA-N 0 0 195.291 1.756 50 0 ADAARN O=C1CCN(c2ccccc2)C(=O)N1 32297581 132186924 /nfs/dbraw/zinc/18/69/24/132186924.db2.gz IYBINJWRHRKLTJ-UHFFFAOYSA-N 0 0 190.202 1.133 50 0 in-vitro ADAARN O=C1CCCN(c2ccccc2)C1 28765661 132186978 /nfs/dbraw/zinc/18/69/78/132186978.db2.gz CBUHYYSHSILDSD-UHFFFAOYSA-N 0 0 175.231 1.856 50 0 ADAARN Cc1ccc(N2CCOCC2)cc1N 32008569 132187146 /nfs/dbraw/zinc/18/71/46/132187146.db2.gz IUAGWHGZKMGPOR-UHFFFAOYSA-N 0 0 192.262 1.414 50 0 in-vitro ADAARN Nc1ccc(F)c(N2CCOCC2)c1 32009342 132187170 /nfs/dbraw/zinc/18/71/70/132187170.db2.gz BEZHNTGNWHZZPE-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 ADAARN CN1C(=O)CCc2cc(N)ccc21 34936214 132187497 /nfs/dbraw/zinc/18/74/97/132187497.db2.gz ULWJTPAOSJSHFG-UHFFFAOYSA-N 0 0 176.219 1.178 50 0 in-vitro ADAARN Nc1ccc(F)cc1N1CCOCC1 35567323 132187578 /nfs/dbraw/zinc/18/75/78/132187578.db2.gz FCRCCLABFZZQGN-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 in-vitro ADAARN OCC1CCN(c2ccccc2)CC1 35633019 132187615 /nfs/dbraw/zinc/18/76/15/132187615.db2.gz TXXOCHYAPLXLKC-UHFFFAOYSA-N 0 0 191.274 1.895 50 0 in-vitro ADAARN O=NN1CCN(c2ccccc2)CC1 33505945 132187674 /nfs/dbraw/zinc/18/76/74/132187674.db2.gz FISCVUKZOKHQGD-UHFFFAOYSA-N 0 0 191.234 1.490 50 0 in-vitro ADAARN Oc1cccc(F)c1N1CCOCC1 35605948 132187777 /nfs/dbraw/zinc/18/77/77/132187777.db2.gz MKKSLSBDBSCOJM-UHFFFAOYSA-N 0 0 197.209 1.368 50 0 in-vitro ADAARN CCN1CCNc2ccccc21 33867719 132187791 /nfs/dbraw/zinc/18/77/91/132187791.db2.gz KIDFEKJWQHWALS-UHFFFAOYSA-N 0 0 162.236 1.938 50 0 in-vitro ADAARN Oc1c(F)cccc1N1CCOCC1 35606006 132187839 /nfs/dbraw/zinc/18/78/39/132187839.db2.gz KKTVANJLFRXIDS-UHFFFAOYSA-N 0 0 197.209 1.368 50 0 ADAARN CCN1C(=O)CCc2cc(N)ccc21 34936215 132187858 /nfs/dbraw/zinc/18/78/58/132187858.db2.gz JJLRYSSROUZRMM-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 in-vitro ADAARN Nc1cccc(N2CCC(O)CC2)c1 34959031 132187873 /nfs/dbraw/zinc/18/78/73/132187873.db2.gz ZIYSSWGWBNTKFR-UHFFFAOYSA-N 0 0 192.262 1.230 50 0 in-vitro ADAARN OCC1CCN(c2ccccn2)CC1 34450281 132187901 /nfs/dbraw/zinc/18/79/01/132187901.db2.gz GVAWIUOVSIOZFQ-UHFFFAOYSA-N 0 0 192.262 1.290 50 0 in-vitro ADAARN Cc1cccc(N2CCOCC2)n1 34753431 132187908 /nfs/dbraw/zinc/18/79/08/132187908.db2.gz DACONEDXUXDOIE-UHFFFAOYSA-N 0 0 178.235 1.227 50 0 ADAARN COc1ccc2c(c1)CCC(=O)N2C 34480273 132187955 /nfs/dbraw/zinc/18/79/55/132187955.db2.gz BXFXFKSRPKMJSM-UHFFFAOYSA-N 0 0 191.230 1.604 50 0 ADAARN CC(=O)N1CCCc2cc(O)ccc21 34200478 132187989 /nfs/dbraw/zinc/18/79/89/132187989.db2.gz LVLHMCKNLKOGLT-UHFFFAOYSA-N 0 0 191.230 1.691 50 0 ADAARN Oc1cc(F)ccc1N1CCOCC1 35605952 132188017 /nfs/dbraw/zinc/18/80/17/132188017.db2.gz QVJQRJHJMJHQHR-UHFFFAOYSA-N 0 0 197.209 1.368 50 0 ADAARN CN1C(=O)OCc2ccccc21 34514257 132188036 /nfs/dbraw/zinc/18/80/36/132188036.db2.gz ZDFAWZFNQFIYGD-UHFFFAOYSA-N 0 0 163.176 1.773 50 0 ADAARN Oc1ccc(N2CCOCC2)c(F)c1 35605927 132188077 /nfs/dbraw/zinc/18/80/77/132188077.db2.gz BQDJCLPMYXDTSY-UHFFFAOYSA-N 0 0 197.209 1.368 50 0 in-vitro ADAARN Nc1cc(F)cc(N2CCOCC2)c1 37666499 132188543 /nfs/dbraw/zinc/18/85/43/132188543.db2.gz DAZBEJAQBUHDRD-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 in-vitro ADAARN C=CC(=O)N1CCOc2ccccc21 36334866 132188546 /nfs/dbraw/zinc/18/85/46/132188546.db2.gz WUWFOBLSDLFCLG-UHFFFAOYSA-N 0 0 189.214 1.598 50 0 in-vitro ADAARN Nc1c(F)cccc1N1CCOCC1 37418987 132188592 /nfs/dbraw/zinc/18/85/92/132188592.db2.gz DKJPNLUATRWTLB-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 ADAARN Cc1ccc(N2CCOCC2)c(N)c1 36720501 132188882 /nfs/dbraw/zinc/18/88/82/132188882.db2.gz FABHEYAZAOCBCH-UHFFFAOYSA-N 0 0 192.262 1.414 50 0 in-vitro ADAARN Cc1cc(N)ccc1N1CCOCC1 36720499 132188907 /nfs/dbraw/zinc/18/89/07/132188907.db2.gz KNOTXXUXSBIPQW-UHFFFAOYSA-N 0 0 192.262 1.414 50 0 in-vitro ADAARN O=C1CCNC(=O)N1c1ccccc1 36756146 132188985 /nfs/dbraw/zinc/18/89/85/132188985.db2.gz QNWUGUUWSTVMDA-UHFFFAOYSA-N 0 0 190.202 1.133 50 0 in-vitro ADAARN Cc1cc(N)cnc1N1CCCCC1 36241594 132189013 /nfs/dbraw/zinc/18/90/13/132189013.db2.gz WNTYQQYUVGDLEX-UHFFFAOYSA-N 0 0 191.278 1.963 50 0 in-vitro ADAARN Cc1cccnc1N1CCOCC1 38537540 132189020 /nfs/dbraw/zinc/18/90/20/132189020.db2.gz KUSLAWUUDVNSNN-UHFFFAOYSA-N 0 0 178.235 1.227 50 0 in-vitro ADAARN CC1CCN(c2ccc(=O)[nH]n2)CC1 38916679 132189613 /nfs/dbraw/zinc/18/96/13/132189613.db2.gz GUXSINLZIQQQCM-UHFFFAOYSA-N 0 0 193.250 1.006 50 0 ADAARN O[C@H]1CCCN(c2ccccc2)C1 39319767 132189997 /nfs/dbraw/zinc/18/99/97/132189997.db2.gz VPUSWNUKNDRGNW-NSHDSACASA-N 0 0 177.247 1.648 50 0 in-vitro ADAARN Nc1cc(N2CCCCC2)ncn1 39233307 132190030 /nfs/dbraw/zinc/19/00/30/132190030.db2.gz REWATXPICITDGX-UHFFFAOYSA-N 0 0 178.239 1.049 50 0 ADAARN Cc1ccnc(N2CCC[C@H](O)C2)c1 40434881 132190163 /nfs/dbraw/zinc/19/01/63/132190163.db2.gz SCTIQWGQWHMGBR-JTQLQIEISA-N 0 0 192.262 1.351 50 0 ADAARN Cc1ccnc(N2CCC[C@@H](O)C2)c1 40434882 132190184 /nfs/dbraw/zinc/19/01/84/132190184.db2.gz SCTIQWGQWHMGBR-SNVBAGLBSA-N 0 0 192.262 1.351 50 0 ADAARN O=CN1CCCc2cc(F)ccc21 39953762 132190266 /nfs/dbraw/zinc/19/02/66/132190266.db2.gz XJTRLWYQQNGUMV-UHFFFAOYSA-N 0 0 179.194 1.735 50 0 ADAARN CN1CC(=O)Nc2ccccc21 39343546 132190301 /nfs/dbraw/zinc/19/03/01/132190301.db2.gz HRTXKMRWMTUZDZ-UHFFFAOYSA-N 0 0 162.192 1.075 50 0 ADAARN O[C@@H]1CCCN(c2ccccc2)C1 39319768 132190349 /nfs/dbraw/zinc/19/03/49/132190349.db2.gz VPUSWNUKNDRGNW-LLVKDONJSA-N 0 0 177.247 1.648 50 0 in-vitro ADAARN Fc1cccc(N2CCOCC2)n1 40711798 132190533 /nfs/dbraw/zinc/19/05/33/132190533.db2.gz IPYSEIYJGDBXMX-UHFFFAOYSA-N 0 0 182.198 1.057 50 0 ADAARN O=C1CCN(c2ccc(F)cn2)CC1 41045264 132190899 /nfs/dbraw/zinc/19/08/99/132190899.db2.gz AUQNHVNWPUZRQA-UHFFFAOYSA-N 0 0 194.209 1.390 50 0 ADAARN Clc1cccc(N2CCOCC2)n1 42783654 132191318 /nfs/dbraw/zinc/19/13/18/132191318.db2.gz RCTMSAAXJZTYHV-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 in-vitro ADAARN Clc1ncccc1N1CCOCC1 45918783 132191337 /nfs/dbraw/zinc/19/13/37/132191337.db2.gz XCAZVILXVGXDMJ-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 in-vitro ADAARN Nc1cccc(N2CCCNC2=O)c1 43323174 132191345 /nfs/dbraw/zinc/19/13/45/132191345.db2.gz OPIJUYDJXPTMIM-UHFFFAOYSA-N 0 0 191.234 1.189 50 0 in-vitro ADAARN Nc1ccnc(N2CCCCC2)n1 44263544 132191388 /nfs/dbraw/zinc/19/13/88/132191388.db2.gz QMJKLRYXIRRZIC-UHFFFAOYSA-N 0 0 178.239 1.049 50 0 ADAARN CC(=O)N1CCN(C)c2ccccc21 39115386 132191421 /nfs/dbraw/zinc/19/14/21/132191421.db2.gz BQFCQMSMDCSNRE-UHFFFAOYSA-N 0 0 190.246 1.489 50 0 ADAARN CCN1CCNc2cccnc21 45796009 132191507 /nfs/dbraw/zinc/19/15/07/132191507.db2.gz AIUPKCQWZMYGJZ-UHFFFAOYSA-N 0 0 163.224 1.333 50 0 ADAARN NC(=O)N1CCCc2ccc(N)cc21 51296548 132192076 /nfs/dbraw/zinc/19/20/76/132192076.db2.gz OLFJDPOCFXGWJU-UHFFFAOYSA-N 0 0 191.234 1.100 50 0 in-vitro ADAARN c1cc2c3c(c1)OCCN3CCN2 49805349 132192340 /nfs/dbraw/zinc/19/23/40/132192340.db2.gz NMPIPCVUBBDRIQ-UHFFFAOYSA-N 0 0 176.219 1.311 50 0 in-vitro ADAARN O=C1CCN(c2ccccc2)C(=O)C1 59360159 132193357 /nfs/dbraw/zinc/19/33/57/132193357.db2.gz IZAGJZDHMNYLMB-UHFFFAOYSA-N 0 0 189.214 1.383 50 0 in-vitro ADAARN c1cnc(N2CCSCC2)nc1 433029 132193659 /nfs/dbraw/zinc/19/36/59/132193659.db2.gz NOGBNEIHMYECHH-UHFFFAOYSA-N 0 0 181.264 1.030 50 0 ADAARN Fc1ccc(Cn2cncn2)cc1F 96832874 133421179 /nfs/dbraw/zinc/42/11/79/133421179.db2.gz FMBWRAPZQXUKOC-UHFFFAOYSA-N 0 0 195.172 1.605 50 0 ADAARN Cc1nc(C)c(-c2csc(N)n2)o1 96373393 133421226 /nfs/dbraw/zinc/42/12/26/133421226.db2.gz PGRHXAHDESWLFT-UHFFFAOYSA-N 0 0 195.247 1.997 50 0 ADAARN Cc1ccc(NC(N)=O)c(C)c1 394358 136407190 /nfs/dbraw/zinc/40/71/90/136407190.db2.gz GKEHHLJOYZDXMI-UHFFFAOYSA-N 0 0 164.208 1.794 50 0 ADAARN Cn1cnc2ccccc21 395552 136407237 /nfs/dbraw/zinc/40/72/37/136407237.db2.gz FGYADSCZTQOAFK-UHFFFAOYSA-N 0 0 132.166 1.573 50 0 in-vitro ADAARN CCOCn1c(=O)oc2ccccc21 2271919 136407334 /nfs/dbraw/zinc/40/73/34/136407334.db2.gz PQTBMQZTWSMREQ-UHFFFAOYSA-N 0 0 193.202 1.589 50 0 ADAARN CCC[C@@H]1C[C@H]([C@@H](C)O)OC1=O 4083893 136407375 /nfs/dbraw/zinc/40/73/75/136407375.db2.gz UVESOUCOCXAJEF-BWZBUEFSSA-N 0 0 172.224 1.099 50 0 biogenic ADAARN Cc1cc(CO)cs1 6857783 136407506 /nfs/dbraw/zinc/40/75/06/136407506.db2.gz TZUNKFFVTXJZRN-UHFFFAOYSA-N 0 0 128.196 1.549 50 0 in-vitro ADAARN COc1ccc(CNC=O)cc1Cl 6847093 136407534 /nfs/dbraw/zinc/40/75/34/136407534.db2.gz PMFMCESDIGUKET-UHFFFAOYSA-N 0 0 199.637 1.595 50 0 ADAARN CCOc1ccccc1OCCO 9261321 136407563 /nfs/dbraw/zinc/40/75/63/136407563.db2.gz KOFVDOFNEZNSKF-UHFFFAOYSA-N 0 0 182.219 1.456 50 0 in-vitro ADAARN O=Cc1ccc(F)nc1F 14982658 136407616 /nfs/dbraw/zinc/40/76/16/136407616.db2.gz ZYCCUPSLEFLBNR-UHFFFAOYSA-N 0 0 143.092 1.172 50 0 in-vitro ADAARN Cc1[nH]c(=S)[nH]c(=O)c1C 16124820 136407628 /nfs/dbraw/zinc/40/76/28/136407628.db2.gz MEAKRQUSGACTFV-UHFFFAOYSA-N 0 0 156.210 1.049 50 0 ADAARN CC(C)(F)COC(C)(C)CO 17438727 136407675 /nfs/dbraw/zinc/40/76/75/136407675.db2.gz XXERLMYLLAVUET-UHFFFAOYSA-N 0 0 164.220 1.522 50 0 ADAARN CCOc1nc(F)cc(F)n1 21989019 136407736 /nfs/dbraw/zinc/40/77/36/136407736.db2.gz SGVUAJWRAOSPNC-UHFFFAOYSA-N 0 0 160.123 1.154 50 0 ADAARN O=Cc1ccn(C2CC2)c1 78582693 136409318 /nfs/dbraw/zinc/40/93/18/136409318.db2.gz ZXSGRUMQBGSWQF-UHFFFAOYSA-N 0 0 135.166 1.636 50 0 ADAARN COC[C@@H]1Cc2ccccc2N1 78676039 136409344 /nfs/dbraw/zinc/40/93/44/136409344.db2.gz GIIBKRPIJJHYOU-VIFPVBQESA-N 0 0 163.220 1.670 50 0 in-vitro ADAARN COC[C@H]1Cc2ccccc2N1 78676043 136409432 /nfs/dbraw/zinc/40/94/32/136409432.db2.gz GIIBKRPIJJHYOU-SECBINFHSA-N 0 0 163.220 1.670 50 0 in-vitro ADAARN COC(=O)c1cc(C=O)c(C)o1 141466107 136414159 /nfs/dbraw/zinc/41/41/59/136414159.db2.gz LJIHJAZSANRVHB-UHFFFAOYSA-N 0 0 168.148 1.187 50 0 ADAARN C[C@@H]1[C@@H](NC(N)=O)CCC[C@H]1C 238856687 136418335 /nfs/dbraw/zinc/41/83/35/136418335.db2.gz WVDAOVXMPOTUJD-CSMHCCOUSA-N 0 0 170.256 1.479 50 0 ADAARN CCCC(CCC)C(N)=O 2238 342923546 /nfs/dbraw/zinc/92/35/46/342923546.db2.gz OMOMUFTZPTXCHP-UHFFFAOYSA-N 0 0 143.230 1.688 50 0 in-man ADAARN Cc1cc(=O)oc2cc(O)cc(O)c12 58126 342925295 /nfs/dbraw/zinc/92/52/95/342925295.db2.gz QNVWGEJMXOQQPM-UHFFFAOYSA-N 0 0 192.170 1.513 50 0 biogenic,in-vitro ADAARN CCC(=O)Nc1nc(C)cs1 69044 342925311 /nfs/dbraw/zinc/92/53/11/342925311.db2.gz AIOZNYOAFODHNA-UHFFFAOYSA-N 0 0 170.237 1.800 50 0 ADAARN c1c2c(cc3nsnc13)OCCO2 58510 342925576 /nfs/dbraw/zinc/92/55/76/342925576.db2.gz OAUXJWNWGFMFQN-UHFFFAOYSA-N 0 0 194.215 1.463 50 0 ADAARN Cc1nnc(NC(C)C)s1 72586 342925828 /nfs/dbraw/zinc/92/58/28/342925828.db2.gz LJRUOAZKZFJJIJ-UHFFFAOYSA-N 0 0 157.242 1.667 50 0 in-vitro ADAARN O=C1O[C@@H]2CCCC[C@H]2O1 74642 342925836 /nfs/dbraw/zinc/92/58/36/342925836.db2.gz WQVFVJFUDNRICW-PHDIDXHHSA-N 0 0 142.154 1.464 50 0 ADAARN CC(C)Oc1ccccc1C(N)=O 83593 342925871 /nfs/dbraw/zinc/92/58/71/342925871.db2.gz BTHLVVULQLRTBK-UHFFFAOYSA-N 0 0 179.219 1.573 50 0 ADAARN CC1(C)OC(=O)N(C2CC2)[C@]1(C)O 90621 342926266 /nfs/dbraw/zinc/92/62/66/342926266.db2.gz DTKDDIWZQYVBNB-SECBINFHSA-N 0 0 185.223 1.088 50 0 ADAARN Cc1cccc(C)c1NN 91946 342926272 /nfs/dbraw/zinc/92/62/72/342926272.db2.gz CCHJMGDYNLOYKM-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN CN(C)C(=S)NC1CCCCC1 96880 342926287 /nfs/dbraw/zinc/92/62/87/342926287.db2.gz QHVRTRGSAJGAQA-UHFFFAOYSA-N 0 0 186.324 1.755 50 0 ADAARN NC(=O)c1ccc(C(F)(F)F)o1 86933 342926302 /nfs/dbraw/zinc/92/63/02/342926302.db2.gz JEBRGGLRJRFWDP-UHFFFAOYSA-N 0 0 179.097 1.397 50 0 ADAARN CCc1ccc(NN)cc1 88612 342926305 /nfs/dbraw/zinc/92/63/05/342926305.db2.gz JYPNYAHCNKRLHG-UHFFFAOYSA-N 0 0 136.198 1.535 50 0 in-vitro ADAARN Cc1cc(C)c2ccc(N)nc2n1 96070 342926307 /nfs/dbraw/zinc/92/63/07/342926307.db2.gz BOSVHBKQNJZNHK-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN Cc1nc2ccccc2n(C)c1=O 106303 342926762 /nfs/dbraw/zinc/92/67/62/342926762.db2.gz GRGDSEWMSMJHMU-UHFFFAOYSA-N 0 0 174.203 1.242 50 0 ADAARN CCc1ccc(OCC(N)=O)cc1 124067 342927204 /nfs/dbraw/zinc/92/72/04/342927204.db2.gz PMNXYEIHZHINAN-UHFFFAOYSA-N 0 0 179.219 1.113 50 0 ADAARN Cc1cc(=O)n2c3c(cccc13)CC2 141805 342928157 /nfs/dbraw/zinc/92/81/57/342928157.db2.gz HFYIYJMOLPFVCL-UHFFFAOYSA-N 0 0 185.226 1.866 50 0 ADAARN NC(=O)c1ccc(Cl)cc1 152995 342928541 /nfs/dbraw/zinc/92/85/41/342928541.db2.gz BLNVISNJTIRAHF-UHFFFAOYSA-N 0 0 155.584 1.439 50 0 in-vitro ADAARN Cc1ccc(F)cc1C(N)=O 153315 342928547 /nfs/dbraw/zinc/92/85/47/342928547.db2.gz VPAFHFHYJHZKSR-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 in-vitro ADAARN CCC(=O)C1=C(O)CCCC1 154465 342928552 /nfs/dbraw/zinc/92/85/52/342928552.db2.gz PFDJPXDSJBDMCC-SSDOTTSWSA-N 0 0 154.209 1.725 50 0 ADAARN Cc1ccc(Cl)nn1 152979 342928571 /nfs/dbraw/zinc/92/85/71/342928571.db2.gz PRORLQAJNJMGAR-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1cc(C)c(S(C)(=O)=O)cc1N 154103 342928574 /nfs/dbraw/zinc/92/85/74/342928574.db2.gz RPXUEHXANDRWAI-UHFFFAOYSA-N 0 0 199.275 1.289 50 0 in-vitro ADAARN Nc1ccc2[nH]ccc2c1 153906 342928575 /nfs/dbraw/zinc/92/85/75/342928575.db2.gz ZCBIFHNDZBSCEP-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Cc1nc(C)c(Cl)c(N)n1 154509 342928577 /nfs/dbraw/zinc/92/85/77/342928577.db2.gz BKFCZKYCVQQMCX-UHFFFAOYSA-N 0 0 157.604 1.329 50 0 in-vitro ADAARN CCC(=O)C1=C(O)CCCC1 154467 342928581 /nfs/dbraw/zinc/92/85/81/342928581.db2.gz PFDJPXDSJBDMCC-ZETCQYMHSA-N 0 0 154.209 1.725 50 0 ADAARN NC(=O)c1cc(F)cc(F)c1 156338 342928926 /nfs/dbraw/zinc/92/89/26/342928926.db2.gz CGOIBYYWOVRGGV-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN C[C@H]1CCc2nccnc21 155720 342928939 /nfs/dbraw/zinc/92/89/39/342928939.db2.gz YZEFQPIMXZVPKP-LURJTMIESA-N 0 0 134.182 1.526 50 0 endogenous,in-man ADAARN C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C 155845 342928947 /nfs/dbraw/zinc/92/89/47/342928947.db2.gz BGPAZBKCZVVZGF-WPRPVWTQSA-N 0 0 190.246 1.771 50 0 ADAARN C[C@H]1[C@H](c2ccccc2)NC(=O)N1C 155848 342928978 /nfs/dbraw/zinc/92/89/78/342928978.db2.gz BGPAZBKCZVVZGF-WCBMZHEXSA-N 0 0 190.246 1.771 50 0 ADAARN NC(=O)c1ccc(F)c(F)c1F 156272 342929009 /nfs/dbraw/zinc/92/90/09/342929009.db2.gz XGOGYOBKQVLGAY-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 in-vitro ADAARN NC(=O)c1cc(Cl)ccc1O 156049 342929037 /nfs/dbraw/zinc/92/90/37/342929037.db2.gz NNHMQZBVJPQCAK-UHFFFAOYSA-N 0 0 171.583 1.145 50 0 in-vitro ADAARN Cc1ccsc1C=O 157152 342929272 /nfs/dbraw/zinc/92/92/72/342929272.db2.gz BSQKBHXYEKVKMN-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 ADAARN COc1ccc(OC)c(C(C)=O)c1O 157836 342929280 /nfs/dbraw/zinc/92/92/80/342929280.db2.gz VUBARAGILBSAKW-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 ADAARN C[NH+](C)[C@H](Cc1ccccc1)C(=O)[O-] 156904 342929288 /nfs/dbraw/zinc/92/92/88/342929288.db2.gz HOGIQTACRLIOHC-SNVBAGLBSA-N 0 0 193.246 1.244 50 0 biogenic,in-vitro ADAARN Cc1cccc2nonc12 157779 342929304 /nfs/dbraw/zinc/92/93/04/342929304.db2.gz PTXJEYIAUIOTSH-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 in-vitro ADAARN NC(=S)c1ccc2c(c1)OCO2 158467 342929305 /nfs/dbraw/zinc/92/93/05/342929305.db2.gz YHXXBQMLJHUUJU-UHFFFAOYSA-N 0 0 181.216 1.050 50 0 in-vitro ADAARN COC(=O)c1c(C=O)c(C)n(C)c1C 158970 342929720 /nfs/dbraw/zinc/92/97/20/342929720.db2.gz NEDLMVCFWFSFNJ-UHFFFAOYSA-N 0 0 195.218 1.241 50 0 in-vitro ADAARN Cc1c(C=O)cnn1-c1ccccc1 158816 342929739 /nfs/dbraw/zinc/92/97/39/342929739.db2.gz IIEFFVFWBUGUTI-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN c1cncc(CNCc2ccco2)c1 158749 342929740 /nfs/dbraw/zinc/92/97/40/342929740.db2.gz MZMZQNAMCDNTOE-UHFFFAOYSA-N 0 0 188.230 1.964 50 0 in-vitro ADAARN Cc1nn(C)c(Cl)c1C=O 159843 342929742 /nfs/dbraw/zinc/92/97/42/342929742.db2.gz SZRSMNYUEXXEBL-UHFFFAOYSA-N 0 0 158.588 1.194 50 0 in-vitro ADAARN Cc1cc(Cl)n(C)n1 159481 342929743 /nfs/dbraw/zinc/92/97/43/342929743.db2.gz DDUSLFAWARYAPR-UHFFFAOYSA-N 0 0 130.578 1.382 50 0 in-vitro ADAARN Cc1csc2[nH]cnc(=NN)c12 160008 342929753 /nfs/dbraw/zinc/92/97/53/342929753.db2.gz IWRWDRZDFILWMR-UHFFFAOYSA-N 0 0 180.236 1.285 50 0 in-vitro ADAARN CC1(C)CC(=O)[C@H]2O[C@@]2(C)C1 159804 342929763 /nfs/dbraw/zinc/92/97/63/342929763.db2.gz ROTNQFPVXVZSRL-APPZFPTMSA-N 0 0 154.209 1.533 50 0 in-vitro ADAARN Cc1ccc(N2C(=O)CCC2=O)cc1 69314 342925339 /nfs/dbraw/zinc/92/53/39/342925339.db2.gz IDSFKFXFMNGXCK-UHFFFAOYSA-N 0 0 189.214 1.648 50 0 ADAARN Cc1cc(C)n(C)n1 159394 342929778 /nfs/dbraw/zinc/92/97/78/342929778.db2.gz HNOQAFMOBRWDKQ-UHFFFAOYSA-N 0 0 110.160 1.037 50 0 in-vitro ADAARN Cc1ccc(NC(N)=O)cc1 160899 342930177 /nfs/dbraw/zinc/93/01/77/342930177.db2.gz DMSHKWHLXNDUST-UHFFFAOYSA-N 0 0 150.181 1.486 50 0 in-vitro ADAARN CNc1ccc(C(C)=O)cc1N 161916 342930181 /nfs/dbraw/zinc/93/01/81/342930181.db2.gz BDFJKWSILZEFMQ-UHFFFAOYSA-N 0 0 164.208 1.513 50 0 in-vitro ADAARN O=S1(=O)C=Cc2ccccc21 162011 342930187 /nfs/dbraw/zinc/93/01/87/342930187.db2.gz FRJNKYGTHPUSJR-UHFFFAOYSA-N 0 0 166.201 1.445 50 0 in-vitro ADAARN Cc1ccc2nonc2c1 161256 342930189 /nfs/dbraw/zinc/93/01/89/342930189.db2.gz RRZFDFYIDRCBCQ-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 in-vitro ADAARN Cc1nc(Cl)c(N)c(Cl)n1 160467 342930196 /nfs/dbraw/zinc/93/01/96/342930196.db2.gz FKRXXAMAHOGYNT-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN CCc1cc(C(=O)OC)c(N)s1 163960 342930564 /nfs/dbraw/zinc/93/05/64/342930564.db2.gz YFGOHKLTZXZUPH-UHFFFAOYSA-N 0 0 185.248 1.679 50 0 in-vitro ADAARN CC1(C)COC2(CCC(=O)CC2)OC1 164382 342930571 /nfs/dbraw/zinc/93/05/71/342930571.db2.gz COKVDTKAWIFNTH-UHFFFAOYSA-N 0 0 198.262 1.899 50 0 in-vitro ADAARN Cc1nc2ccc(N)cc2nc1C 169546 342930882 /nfs/dbraw/zinc/93/08/82/342930882.db2.gz QBZGAULXCVZXFL-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN CCc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 166354 342930885 /nfs/dbraw/zinc/93/08/85/342930885.db2.gz CZOSHSPOVINZEF-SNVBAGLBSA-N 0 0 193.246 1.724 50 0 ADAARN CCc1sc(N)nc1C(=O)OC 168173 342930886 /nfs/dbraw/zinc/93/08/86/342930886.db2.gz GIAXMSUPTGGVFG-UHFFFAOYSA-N 0 0 186.236 1.074 50 0 in-vitro ADAARN Cc1cccc([C@H]([NH3+])CC(=O)[O-])c1 170075 342930895 /nfs/dbraw/zinc/93/08/95/342930895.db2.gz HMLYKNGYKKJNLC-SECBINFHSA-N 0 0 179.219 1.470 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)cc(=O)[nH]1 167736 342930897 /nfs/dbraw/zinc/93/08/97/342930897.db2.gz CDRMKCNOGIBXOG-UHFFFAOYSA-N 0 0 177.125 1.702 50 0 in-vitro ADAARN CCn1c(C)nc2ccccc2c1=O 181428 342931298 /nfs/dbraw/zinc/93/12/98/342931298.db2.gz UMQKDYHNDQNEBD-UHFFFAOYSA-N 0 0 188.230 1.725 50 0 ADAARN Cc1cc(C(C)(C)C)n2ncnc2n1 192796 342931303 /nfs/dbraw/zinc/93/13/03/342931303.db2.gz KOELFJWVJGYBFW-UHFFFAOYSA-N 0 0 190.250 1.730 50 0 ADAARN C[C@H]1CNN(c2ccccc2)C1=O 178068 342931320 /nfs/dbraw/zinc/93/13/20/342931320.db2.gz LBZPFGXJKJZTRS-QMMMGPOBSA-N 0 0 176.219 1.174 50 0 ADAARN CCC(CC)[C@H]([NH3+])CC(=O)[O-] 170362 342931324 /nfs/dbraw/zinc/93/13/24/342931324.db2.gz HOPWNSZDCHOHRY-SSDOTTSWSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN Cc1cc(Cl)nn2cnnc12 205486 342931650 /nfs/dbraw/zinc/93/16/50/342931650.db2.gz BIJIVKKVAJMSBJ-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 in-vitro ADAARN CN1C(=O)CC[C@@]1(O)c1ccccc1 209051 342931653 /nfs/dbraw/zinc/93/16/53/342931653.db2.gz YISVUHTYBANBBQ-LLVKDONJSA-N 0 0 191.230 1.084 50 0 ADAARN Cc1cccc(N2C(=O)C=CC2=O)c1 207239 342931658 /nfs/dbraw/zinc/93/16/58/342931658.db2.gz PRZFFHNZHXGTRC-UHFFFAOYSA-N 0 0 187.198 1.424 50 0 ADAARN CN1C(=O)Cn2c1nc1ccccc12 196151 342931672 /nfs/dbraw/zinc/93/16/72/342931672.db2.gz SZWWWBLNECQBJF-UHFFFAOYSA-N 0 0 187.202 1.013 50 0 ADAARN CN1C(=S)SC(C)(C)[C@H]1NO 225043 342931684 /nfs/dbraw/zinc/93/16/84/342931684.db2.gz JKZDTEJQHQLIEB-BYPYZUCNSA-N 0 0 192.309 1.033 50 0 ADAARN Cc1nc2ccccc2n1CCO 233372 342932041 /nfs/dbraw/zinc/93/20/41/342932041.db2.gz CURPBJGJXFWNMF-UHFFFAOYSA-N 0 0 176.219 1.337 50 0 ADAARN C[C@H]1Oc2ccccc2OC1=O 236362 342932043 /nfs/dbraw/zinc/93/20/43/342932043.db2.gz NFVQDMGGFGSQRW-ZCFIWIBFSA-N 0 0 164.160 1.373 50 0 ADAARN Cc1cc(N)n(Cc2ccccc2)n1 249581 342932046 /nfs/dbraw/zinc/93/20/46/342932046.db2.gz WRHZMJSDCJXWDL-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Cc1[nH][nH]c(=O)c1C(C)C 246327 342932047 /nfs/dbraw/zinc/93/20/47/342932047.db2.gz ATGBRCLYHXIDTH-UHFFFAOYSA-N 0 0 140.186 1.547 50 0 ADAARN Cc1cc2nc(C)c(C)c(C)n2n1 237628 342932055 /nfs/dbraw/zinc/93/20/55/342932055.db2.gz HTECBGWASLVTSX-UHFFFAOYSA-N 0 0 175.235 1.963 50 0 ADAARN Cc1cc(N)cc2sc(N)nc12 247959 342932065 /nfs/dbraw/zinc/93/20/65/342932065.db2.gz ZRQMTKFEAJWGTP-UHFFFAOYSA-N 0 0 179.248 1.769 50 0 in-vitro ADAARN CC1=NN(C=O)[C@H](c2ccccc2)C1 248472 342932068 /nfs/dbraw/zinc/93/20/68/342932068.db2.gz YFOJSMDKYYGQEY-NSHDSACASA-N 0 0 188.230 1.966 50 0 ADAARN CN(C)c1ncnc(Cl)c1C=O 250376 342932421 /nfs/dbraw/zinc/93/24/21/342932421.db2.gz RDLBBVSSNBKZOB-UHFFFAOYSA-N 0 0 185.614 1.009 50 0 in-vitro ADAARN C[C@H]1Cc2ccccc2C(=O)N1 270437 342932431 /nfs/dbraw/zinc/93/24/31/342932431.db2.gz BWWCBNZSMWMIKH-ZETCQYMHSA-N 0 0 161.204 1.361 50 0 in-vitro ADAARN C[C@H](NS(C)(=O)=O)c1ccccc1 258632 342932433 /nfs/dbraw/zinc/93/24/33/342932433.db2.gz SHEXGLJFVVRUCZ-QMMMGPOBSA-N 0 0 199.275 1.297 50 0 ADAARN Cc1ccc2c(c1)[n+]([O-])c(C)n2C 262372 342932436 /nfs/dbraw/zinc/93/24/36/342932436.db2.gz NOQIAGPPFKGAOW-UHFFFAOYSA-N 0 0 176.219 1.429 50 0 ADAARN CC(=O)Nc1cccc2nonc12 291833 342932832 /nfs/dbraw/zinc/93/28/32/342932832.db2.gz JJHRQXVBTBBRGJ-UHFFFAOYSA-N 0 0 177.163 1.181 50 0 ADAARN CNC(=O)N(O)c1ccccc1 281711 342932842 /nfs/dbraw/zinc/93/28/42/342932842.db2.gz HLXRWUNSSVKCJL-UHFFFAOYSA-N 0 0 166.180 1.222 50 0 ADAARN CC(C)c1ccc(S(N)(=O)=O)cc1 284493 342932855 /nfs/dbraw/zinc/93/28/55/342932855.db2.gz WVOWEROKBOQYLJ-UHFFFAOYSA-N 0 0 199.275 1.457 50 0 in-vitro ADAARN CN1C(=O)c2ccc(F)cc2C1=O 290302 342932869 /nfs/dbraw/zinc/93/28/69/342932869.db2.gz DPYPKRLYESDBOK-UHFFFAOYSA-N 0 0 179.150 1.052 50 0 ADAARN C[C@H](O)c1ccc([C@H](C)O)cc1 281911 342932872 /nfs/dbraw/zinc/93/28/72/342932872.db2.gz BHCGGVIVFXWATI-YUMQZZPRSA-N 0 0 166.220 1.793 50 0 ADAARN Cc1cc(C)n(C(=O)c2ccco2)n1 283245 342932876 /nfs/dbraw/zinc/93/28/76/342932876.db2.gz LLJSRUPSMPLORG-UHFFFAOYSA-N 0 0 190.202 1.781 50 0 ADAARN Cc1cc(NC(=O)CC(C)C)no1 285398 342932878 /nfs/dbraw/zinc/93/28/78/342932878.db2.gz YUBPCEBJWLETKO-UHFFFAOYSA-N 0 0 182.223 1.968 50 0 ADAARN CC(=O)Nc1cc(O)cc(O)c1 294715 342932880 /nfs/dbraw/zinc/93/28/80/342932880.db2.gz GGQOIZSMVYYWIA-UHFFFAOYSA-N 0 0 167.164 1.056 50 0 ADAARN COc1ccccc1NC(C)=O 282251 342932884 /nfs/dbraw/zinc/93/28/84/342932884.db2.gz FGOFNVXHDGQVBG-UHFFFAOYSA-N 0 0 165.192 1.654 50 0 ADAARN CCn1c(CO)nc2ccccc21 305704 342933205 /nfs/dbraw/zinc/93/32/05/342933205.db2.gz YPMCFIDLEKUBHI-UHFFFAOYSA-N 0 0 176.219 1.549 50 0 ADAARN Cc1cc(=S)[nH]c(=S)[nH]1 330473 342933276 /nfs/dbraw/zinc/93/32/76/342933276.db2.gz CQOAJLIZQSKDFC-UHFFFAOYSA-N 0 0 158.251 1.736 50 0 ADAARN CN(C)c1cnc2ccccc2n1 330530 342933280 /nfs/dbraw/zinc/93/32/80/342933280.db2.gz ZOWBRYALCDNHPV-UHFFFAOYSA-N 0 0 173.219 1.696 50 0 ADAARN CNc1ccc(Br)nc1 330907 342933285 /nfs/dbraw/zinc/93/32/85/342933285.db2.gz OAXOGPDQYIWCST-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CN(C)c1ccc(C(N)=S)cc1 330118 342933300 /nfs/dbraw/zinc/93/33/00/342933300.db2.gz VBQDGXAMTXINAS-UHFFFAOYSA-N 0 0 180.276 1.387 50 0 in-vitro ADAARN Cc1nn(-c2ccccc2)nc1CO 158830 342929779 /nfs/dbraw/zinc/92/97/79/342929779.db2.gz VYHJVMFMRIGUFV-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 in-vitro ADAARN O=Cc1cccc2nsnc12 158654 342929780 /nfs/dbraw/zinc/92/97/80/342929780.db2.gz ANVJARPTPIVPRC-UHFFFAOYSA-N 0 0 164.189 1.504 50 0 ADAARN NC(=O)c1cccc(Cl)c1F 159699 342929793 /nfs/dbraw/zinc/92/97/93/342929793.db2.gz KGTCFPJGIYHDRZ-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN c1cncc(C[NH2+]C[C@@H]2CCCO2)c1 333226 342933680 /nfs/dbraw/zinc/93/36/80/342933680.db2.gz BLWNGJAZCOFDTM-NSHDSACASA-N 0 0 192.262 1.350 50 0 in-vitro ADAARN Cc1cc(C)nc(C)n1 331029 342933686 /nfs/dbraw/zinc/93/36/86/342933686.db2.gz HCATUIMBJIDQDT-UHFFFAOYSA-N 0 0 122.171 1.402 50 0 in-vitro ADAARN [O-][n+]1cccc(Br)c1 331799 342933718 /nfs/dbraw/zinc/93/37/18/342933718.db2.gz YUIBFWHMRBJHNV-UHFFFAOYSA-N 0 0 173.997 1.083 50 0 in-vitro ADAARN CCc1cnc(NC(C)=O)s1 339752 342934363 /nfs/dbraw/zinc/93/43/63/342934363.db2.gz RBGTUONTIBCNIA-UHFFFAOYSA-N 0 0 170.237 1.664 50 0 ADAARN CN(C)C(=O)[C@@H](F)c1ccccc1 339044 342934377 /nfs/dbraw/zinc/93/43/77/342934377.db2.gz WEIAJPQKIYHLGQ-VIFPVBQESA-N 0 0 181.210 1.785 50 0 ADAARN Cc1cc(O)ccc1C=O 336941 342934379 /nfs/dbraw/zinc/93/43/79/342934379.db2.gz JDWWIEFMFPWBST-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN CC1=CC=C[C@H](C)C(=O)N1 336876 342934384 /nfs/dbraw/zinc/93/43/84/342934384.db2.gz RSWQTXPZPPMXQB-LURJTMIESA-N 0 0 137.182 1.212 50 0 ADAARN Cc1cccc2n[nH]cc12 337344 342934443 /nfs/dbraw/zinc/93/44/43/342934443.db2.gz ZYGYULIGJXJLRW-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cc(N)c(Cl)nn1 337101 342934514 /nfs/dbraw/zinc/93/45/14/342934514.db2.gz INZOBLXGFYBPDW-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 ADAARN Cc1ccc(N)c(O)c1 388270 342935725 /nfs/dbraw/zinc/93/57/25/342935725.db2.gz HCPJEHJGFKWRFM-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN Nc1ccc(Cl)cc1N 388066 342935726 /nfs/dbraw/zinc/93/57/26/342935726.db2.gz BXIXXXYDDJVHDL-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 in-vitro ADAARN COc1ccccc1OC(C)=O 389574 342935944 /nfs/dbraw/zinc/93/59/44/342935944.db2.gz BHJHPYFAYGAPLS-UHFFFAOYSA-N 0 0 166.176 1.621 50 0 endogenous,in-man ADAARN CCn1c(Cl)cnc1C 389533 342935946 /nfs/dbraw/zinc/93/59/46/342935946.db2.gz RHQYMLWGPGEEOU-UHFFFAOYSA-N 0 0 144.605 1.865 50 0 in-vitro ADAARN CC(=O)OC(C)(C)C 388665 342935951 /nfs/dbraw/zinc/93/59/51/342935951.db2.gz WMOVHXAZOJBABW-UHFFFAOYSA-N 0 0 116.160 1.348 50 0 in-vitro ADAARN CC1(C)NS(=O)(=O)c2ccccc21 388536 342935953 /nfs/dbraw/zinc/93/59/53/342935953.db2.gz XHTPPQBDONGRAF-UHFFFAOYSA-N 0 0 197.259 1.214 50 0 ADAARN Nc1ccc(F)c(F)c1 388528 342935955 /nfs/dbraw/zinc/93/59/55/342935955.db2.gz AXNUZKSSQHTNPZ-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 in-vitro ADAARN C[C@H]1NC(=O)COc2ccccc21 389104 342935956 /nfs/dbraw/zinc/93/59/56/342935956.db2.gz YAFLPNFNQMDCIO-SSDOTTSWSA-N 0 0 177.203 1.256 50 0 ADAARN Nc1ccc(Cl)cc1CO 389605 342935958 /nfs/dbraw/zinc/93/59/58/342935958.db2.gz CLKBZWDZDVOIGJ-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN C[C@H](O)CC(=O)OC(C)(C)C 388766 342935961 /nfs/dbraw/zinc/93/59/61/342935961.db2.gz PKPVFILAHLKSNJ-LURJTMIESA-N 0 0 160.213 1.099 50 0 in-vitro ADAARN CN(C)c1cccc(O)c1 388587 342935964 /nfs/dbraw/zinc/93/59/64/342935964.db2.gz MESJRHHDBDCQTH-UHFFFAOYSA-N 0 0 137.182 1.458 50 0 in-vitro ADAARN Cc1ccc(N)c(F)c1 389592 342935965 /nfs/dbraw/zinc/93/59/65/342935965.db2.gz ZQEXBVHABAJPHJ-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN C[C@H]1NC(=O)O[C@H]1c1ccccc1 389617 342935966 /nfs/dbraw/zinc/93/59/66/342935966.db2.gz PPIBJOQGAJBQDF-VXNVDRBHSA-N 0 0 177.203 1.856 50 0 biogenic,in-vitro ADAARN CC(C)N(C=O)C(C)C 388563 342935969 /nfs/dbraw/zinc/93/59/69/342935969.db2.gz UNBDDZDKBWPHAX-UHFFFAOYSA-N 0 0 129.203 1.262 50 0 in-vitro ADAARN Cc1cc(O)c(C)c(O)c1 389849 342936261 /nfs/dbraw/zinc/93/62/61/342936261.db2.gz GHVHDYYKJYXFGU-UHFFFAOYSA-N 0 0 138.166 1.715 50 0 biogenic,in-vitro ADAARN CC[C@H](C)CC(=O)OC 391786 342936340 /nfs/dbraw/zinc/93/63/40/342936340.db2.gz FHASOOYJUZKVFW-LURJTMIESA-N 0 0 130.187 1.596 50 0 ADAARN C[C@H]1Cc2ccccc2S1(=O)=O 391485 342936346 /nfs/dbraw/zinc/93/63/46/342936346.db2.gz JYOGGEJXQNWMET-ZETCQYMHSA-N 0 0 182.244 1.405 50 0 ADAARN Cc1ccc(C(=O)[O-])cn1 391224 342936384 /nfs/dbraw/zinc/93/63/84/342936384.db2.gz RZOKQIPOABEQAM-UHFFFAOYSA-N 0 0 137.138 1.088 50 0 in-vitro ADAARN CC1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2 389859 342936394 /nfs/dbraw/zinc/93/63/94/342936394.db2.gz VZRRCQOUNSHSGB-BRDIYROLSA-N 0 0 168.236 1.373 50 0 in-vitro ADAARN COC(=O)c1c(C)csc1N 389928 342936397 /nfs/dbraw/zinc/93/63/97/342936397.db2.gz PLLLBSPBFALBFB-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 in-vitro ADAARN Cc1c(-c2ccccc2)n(O)c[n+]1[O-] 389953 342936400 /nfs/dbraw/zinc/93/64/00/342936400.db2.gz ZJXVWDCXZYDFAI-UHFFFAOYSA-N 0 0 190.202 1.334 50 0 ADAARN CCCc1ncc[nH]1 389830 342936406 /nfs/dbraw/zinc/93/64/06/342936406.db2.gz MKBBSFGKFMQPPC-UHFFFAOYSA-N 0 0 110.160 1.362 50 0 in-vitro ADAARN CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@H]1C2 391091 342936410 /nfs/dbraw/zinc/93/64/10/342936410.db2.gz VZRRCQOUNSHSGB-BYULHYEWSA-N 0 0 168.236 1.373 50 0 in-vitro ADAARN C[NH+](C)[C@@](C)(C(=O)[O-])c1ccccc1 393305 342936843 /nfs/dbraw/zinc/93/68/43/342936843.db2.gz JVWZSHDIPVXYQE-LLVKDONJSA-N 0 0 193.246 1.548 50 0 biogenic,in-vitro ADAARN CC1(C)[C@H]2C[C@@H](O)[C@](C)(O)[C@@H]1C2 391891 342936844 /nfs/dbraw/zinc/93/68/44/342936844.db2.gz MOILFCKRQFQVFS-FDDDBJFASA-N 0 0 170.252 1.164 50 0 ADAARN Cc1ccc(C)c(NC=O)c1 394989 342937420 /nfs/dbraw/zinc/93/74/20/342937420.db2.gz MVFXOAIGZVRARG-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 ADAARN C[C@H](O)CNC(=O)Nc1ccccc1 395358 342937421 /nfs/dbraw/zinc/93/74/21/342937421.db2.gz XEAXHIGGZMUNSO-QMMMGPOBSA-N 0 0 194.234 1.189 50 0 ADAARN CC(C)S(=O)(=O)c1ccccc1 394994 342937426 /nfs/dbraw/zinc/93/74/26/342937426.db2.gz IJTSQCOXRMHSCS-UHFFFAOYSA-N 0 0 184.260 1.869 50 0 ADAARN C[C@H]1CC(=O)NN1c1ccccc1 395025 342937434 /nfs/dbraw/zinc/93/74/34/342937434.db2.gz FIARATPVIIDWJT-QMMMGPOBSA-N 0 0 176.219 1.316 50 0 ADAARN Cc1ccc(C)c(NC(N)=O)c1 394987 342937504 /nfs/dbraw/zinc/93/75/04/342937504.db2.gz RLXRWINLCMAOES-UHFFFAOYSA-N 0 0 164.208 1.794 50 0 ADAARN Cc1ccc(O)c2c1C(=O)CC2 398624 342937907 /nfs/dbraw/zinc/93/79/07/342937907.db2.gz LQCJCAYSGRFFCU-UHFFFAOYSA-N 0 0 162.188 1.830 50 0 ADAARN CN1CCSc2ccccc2C1=O 397222 342937924 /nfs/dbraw/zinc/93/79/24/342937924.db2.gz MBMXOJXQNHLJEJ-UHFFFAOYSA-N 0 0 193.271 1.864 50 0 ADAARN CNC(=O)Nc1cccc(C)c1 396824 342937929 /nfs/dbraw/zinc/93/79/29/342937929.db2.gz GPFRYTPWIIKGFS-UHFFFAOYSA-N 0 0 164.208 1.746 50 0 ADAARN CC(=O)Nc1cccc(C)n1 331765 342933510 /nfs/dbraw/zinc/93/35/10/342933510.db2.gz UEXYAZLLFZIXHN-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 in-vitro ADAARN c1cncc(C[NH2+]Cc2ccncc2)c1 333233 342933575 /nfs/dbraw/zinc/93/35/75/342933575.db2.gz HTIBRCUBBWLXNE-UHFFFAOYSA-N 0 0 199.257 1.766 50 0 ADAARN CCc1c(C)[nH]c(C(=O)N(C)C)c1C 402218 342938376 /nfs/dbraw/zinc/93/83/76/342938376.db2.gz MCNDHWWSFSXHMJ-UHFFFAOYSA-N 0 0 194.278 1.896 50 0 ADAARN Cc1cc(C(=O)NC2CCCC2)no1 426246 342939482 /nfs/dbraw/zinc/93/94/82/342939482.db2.gz BUPJIYLNCFHXPH-UHFFFAOYSA-N 0 0 194.234 1.655 50 0 ADAARN Cc1cc(C)cc(C(N)=O)c1 496678 342939916 /nfs/dbraw/zinc/93/99/16/342939916.db2.gz ZGPFNDFPSMUWJJ-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN COc1ccc2c(C=O)c[nH]c2c1 489118 342939948 /nfs/dbraw/zinc/93/99/48/342939948.db2.gz JTEFJNIWWXTBMP-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 biogenic,in-vitro ADAARN CC1=NN[C@@H](c2ccc(O)cc2)C1 499228 342939951 /nfs/dbraw/zinc/93/99/51/342939951.db2.gz WQUIQKJEEQNJGN-SNVBAGLBSA-N 0 0 176.219 1.803 50 0 ADAARN CNC(=O)c1cc(C)ccc1C 514758 342940281 /nfs/dbraw/zinc/94/02/81/342940281.db2.gz XAQOUUIPHMXXOB-UHFFFAOYSA-N 0 0 163.220 1.663 50 0 ADAARN Cc1cc(C)cc(OCC(N)=O)c1 516405 342940412 /nfs/dbraw/zinc/94/04/12/342940412.db2.gz CIEWAUWCYCYVAJ-UHFFFAOYSA-N 0 0 179.219 1.168 50 0 ADAARN Cc1nc(N)nc2c1[C@@H]1[C@H](C2)C1(C)C 517521 342940413 /nfs/dbraw/zinc/94/04/13/342940413.db2.gz FJUHTAMFHRJTAR-RCOVLWMOSA-N 0 0 189.262 1.663 50 0 biogenic ADAARN CC1=NO[C@]2(O)C[C@@H]3[C@H]([C@H]12)C3(C)C 519057 342940705 /nfs/dbraw/zinc/94/07/05/342940705.db2.gz GZCUMBXVOIWKDO-IBCQBUCCSA-N 0 0 181.235 1.373 50 0 biogenic ADAARN CNC(=O)CSc1ccccc1 577920 342941261 /nfs/dbraw/zinc/94/12/61/342941261.db2.gz LYMABPNSLUJBOK-UHFFFAOYSA-N 0 0 181.260 1.525 50 0 ADAARN O=C(/C=C/c1ccco1)NC1CC1 574617 342941272 /nfs/dbraw/zinc/94/12/72/342941272.db2.gz DMCCNZXKHMOIDY-AATRIKPKSA-N 0 0 177.203 1.571 50 0 ADAARN Cc1cc(CO)cc(C)c1O 588346 342941289 /nfs/dbraw/zinc/94/12/89/342941289.db2.gz ZVXBWEIAIZEPGR-UHFFFAOYSA-N 0 0 152.193 1.501 50 0 ADAARN CCc1c(C)sc(N)c1C(N)=O 814254 342941671 /nfs/dbraw/zinc/94/16/71/342941671.db2.gz VZADYXDHUSEPID-UHFFFAOYSA-N 0 0 184.264 1.300 50 0 in-vitro ADAARN C[C@H]1CCCC[N@@H+]1CCC(=O)[O-] 814475 342941756 /nfs/dbraw/zinc/94/17/56/342941756.db2.gz YRXGDMFQJSOMRN-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN Cc1cccc(C=O)c1 896722 342941982 /nfs/dbraw/zinc/94/19/82/342941982.db2.gz OVWYEQOVUDKZNU-UHFFFAOYSA-N 0 0 120.151 1.808 50 0 endogenous,in-man ADAARN CC1(C)[C@H]2CC=C(CO)[C@@H]1C2 968028 342942394 /nfs/dbraw/zinc/94/23/94/342942394.db2.gz RXBQNMWIQKOSCS-IUCAKERBSA-N 0 0 152.237 1.971 50 0 endogenous,in-man ADAARN Cc1cnc2ccccn2c1=O 1406506 342944959 /nfs/dbraw/zinc/94/49/59/342944959.db2.gz CVQGFKKCKVAEIK-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 ADAARN Cc1n[nH]c(=O)n1-c1ccc(F)cc1 1395213 342945044 /nfs/dbraw/zinc/94/50/44/342945044.db2.gz BATKZKFLRJTOLB-UHFFFAOYSA-N 0 0 193.181 1.008 50 0 ADAARN NC(=O)c1ccc(-n2cccc2)cc1 1438682 342945247 /nfs/dbraw/zinc/94/52/47/342945247.db2.gz RUVGWFCTTWSCRR-UHFFFAOYSA-N 0 0 186.214 1.576 50 0 in-vitro ADAARN C[C@]1(CO)COC(c2ccccc2)=N1 1431492 342945250 /nfs/dbraw/zinc/94/52/50/342945250.db2.gz AMAGYPIRQVGAAS-NSHDSACASA-N 0 0 191.230 1.214 50 0 ADAARN O=Cc1cccn1-c1cnccn1 1527337 342946125 /nfs/dbraw/zinc/94/61/25/342946125.db2.gz DIYJUFIGSXUQKY-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN Cc1cccnc1-n1cccc1C=O 1527334 342946173 /nfs/dbraw/zinc/94/61/73/342946173.db2.gz JNHAQORIZICKLY-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ccnc(-n2cccc2)n1 1519963 342946177 /nfs/dbraw/zinc/94/61/77/342946177.db2.gz ZAAOSNIZGDWMNZ-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 in-vitro ADAARN Cc1c(N)nnc(Cl)c1C 1529091 342946183 /nfs/dbraw/zinc/94/61/83/342946183.db2.gz NYQKWJMDQIXMEE-UHFFFAOYSA-N 0 0 157.604 1.329 50 0 in-vitro ADAARN Cc1cc(-n2cccc2)no1 1519961 342946189 /nfs/dbraw/zinc/94/61/89/342946189.db2.gz LIOQRAJWZDIOEH-UHFFFAOYSA-N 0 0 148.165 1.774 50 0 in-vitro ADAARN Cc1cc(C)nc(Cl)n1 1529072 342946190 /nfs/dbraw/zinc/94/61/90/342946190.db2.gz RZVPFDOTMFYQHR-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 ADAARN O=Cc1cccn1-c1ccccn1 1527092 342946191 /nfs/dbraw/zinc/94/61/91/342946191.db2.gz ORZSMKFKJJITGC-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN CC(C)Oc1ccncc1 1512283 342946192 /nfs/dbraw/zinc/94/61/92/342946192.db2.gz IHELYFQSNOJLTC-UHFFFAOYSA-N 0 0 137.182 1.869 50 0 in-vitro ADAARN Cc1cc(-n2cccc2C=O)no1 1527327 342946206 /nfs/dbraw/zinc/94/62/06/342946206.db2.gz MNJRQMKXVNMMRE-UHFFFAOYSA-N 0 0 176.175 1.586 50 0 in-vitro ADAARN C[C@@H]1CC(c2ccccc2)=NN1C=O 1514973 342946213 /nfs/dbraw/zinc/94/62/13/342946213.db2.gz AALJVZPRLNCKCD-SECBINFHSA-N 0 0 188.230 1.641 50 0 ADAARN Cc1cccc(-n2cccc2C=O)n1 1527336 342946215 /nfs/dbraw/zinc/94/62/15/342946215.db2.gz ROBHGXMQCULBOT-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN O=Cc1cccn1-c1ncccn1 1527338 342946218 /nfs/dbraw/zinc/94/62/18/342946218.db2.gz RYDIJFWGFYURLN-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN CC/C=C/CCO 1531144 342946592 /nfs/dbraw/zinc/94/65/92/342946592.db2.gz UFLHIIWVXFIJGU-ONEGZZNKSA-N 0 0 100.161 1.335 50 0 in-vitro,metabolite ADAARN CN(C=O)c1ccc(Cl)cc1 1558566 342947017 /nfs/dbraw/zinc/94/70/17/342947017.db2.gz XWQPXHSGRKRZPV-UHFFFAOYSA-N 0 0 169.611 1.933 50 0 in-vitro ADAARN CCCCNC(=O)OCC 1555533 342947044 /nfs/dbraw/zinc/94/70/44/342947044.db2.gz BQBKYSPXQYHTIP-UHFFFAOYSA-N 0 0 145.202 1.533 50 0 ADAARN CCCCn1cnc2c(N)ncnc21 1562338 342947306 /nfs/dbraw/zinc/94/73/06/342947306.db2.gz BKXMJMZKKNIYRD-UHFFFAOYSA-N 0 0 191.238 1.209 50 0 in-vivo ADAARN C[C@H]1CCCC[C@@H]1CO 1562407 342947524 /nfs/dbraw/zinc/94/75/24/342947524.db2.gz NIDINIHOPRFWFJ-JGVFFNPUSA-N 0 0 128.215 1.805 50 0 ADAARN C[C@H]1CCCC[C@H]1CO 1562405 342947529 /nfs/dbraw/zinc/94/75/29/342947529.db2.gz NIDINIHOPRFWFJ-YUMQZZPRSA-N 0 0 128.215 1.805 50 0 ADAARN Cc1c(Cl)cc[n+]([O-])c1C 1562480 342947530 /nfs/dbraw/zinc/94/75/30/342947530.db2.gz MCUYHRNUDDANSO-UHFFFAOYSA-N 0 0 157.600 1.590 50 0 in-vitro ADAARN Cc1nnc2c(Cl)nccn12 1566212 342947917 /nfs/dbraw/zinc/94/79/17/342947917.db2.gz RIWAMVRPNJEQJK-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 in-vitro ADAARN Cc1cc(N(C)C)nc(Cl)n1 1577127 342948349 /nfs/dbraw/zinc/94/83/49/342948349.db2.gz HJIUPFPIEBPYIE-UHFFFAOYSA-N 0 0 171.631 1.504 50 0 in-vitro ADAARN CNC(=O)C(C)(C)c1ccccc1 1592706 342950104 /nfs/dbraw/zinc/95/01/04/342950104.db2.gz FIHYZGHBEZKSQI-UHFFFAOYSA-N 0 0 177.247 1.710 50 0 ADAARN C[C@@]1(CO)COC(c2ccccc2)=N1 1431491 342945245 /nfs/dbraw/zinc/94/52/45/342945245.db2.gz AMAGYPIRQVGAAS-LLVKDONJSA-N 0 0 191.230 1.214 50 0 ADAARN Cc1ncc(Cl)cn1 1644846 342954254 /nfs/dbraw/zinc/95/42/54/342954254.db2.gz UISREOKYJBBYSC-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN CC[C@H](C)[C@@H](CC)C(N)=O 1664878 342955177 /nfs/dbraw/zinc/95/51/77/342955177.db2.gz QRCJOCOSPZMDJY-NKWVEPMBSA-N 0 0 143.230 1.544 50 0 investigational ADAARN CC[C@H](C)[C@H](CC)C(N)=O 1664879 342955212 /nfs/dbraw/zinc/95/52/12/342955212.db2.gz QRCJOCOSPZMDJY-BQBZGAKWSA-N 0 0 143.230 1.544 50 0 investigational ADAARN CC(=O)O[C@@H](C)C(=O)OC(C)(C)C 1599241 342950678 /nfs/dbraw/zinc/95/06/78/342950678.db2.gz PHNMHWJIWPTKNO-LURJTMIESA-N 0 0 188.223 1.280 50 0 ADAARN CN(C)C(=O)c1cc2ccccc2[nH]1 1598848 342950684 /nfs/dbraw/zinc/95/06/84/342950684.db2.gz AYVIZFVTRRWODF-UHFFFAOYSA-N 0 0 188.230 1.870 50 0 in-vitro ADAARN CC(C)OC(=O)CC(=O)OC(C)C 1599390 342950690 /nfs/dbraw/zinc/95/06/90/342950690.db2.gz QRVSDVDFJFKYKA-UHFFFAOYSA-N 0 0 188.223 1.280 50 0 ADAARN CNC(=O)c1c(C)cc(C)cc1C 1609951 342952087 /nfs/dbraw/zinc/95/20/87/342952087.db2.gz YNYFMWCWIVCCLN-UHFFFAOYSA-N 0 0 177.247 1.971 50 0 ADAARN CN(C)CC(=O)c1ccccc1 1626872 342952533 /nfs/dbraw/zinc/95/25/33/342952533.db2.gz UMLWXYJZDNNBTD-UHFFFAOYSA-N 0 0 163.220 1.431 50 0 ADAARN CC1CCC(O)CC1 1672810 342956369 /nfs/dbraw/zinc/95/63/69/342956369.db2.gz MQWCXKGKQLNYQG-UHFFFAOYSA-N 0 0 114.188 1.557 50 0 ADAARN CCC(=O)C(F)(F)F 1675401 342956770 /nfs/dbraw/zinc/95/67/70/342956770.db2.gz QBVHMPFSDVNFAY-UHFFFAOYSA-N 0 0 126.077 1.528 50 0 in-vitro ADAARN CC[C@H](C)[C@@H](C)CO 1680231 342957531 /nfs/dbraw/zinc/95/75/31/342957531.db2.gz MIBBFRQOCRYDDB-BQBZGAKWSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN CC[C@H](C)[C@H](C)CO 1680233 342957536 /nfs/dbraw/zinc/95/75/36/342957536.db2.gz MIBBFRQOCRYDDB-NKWVEPMBSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN CCc1nc(Cl)nc(Cl)n1 1678212 342957541 /nfs/dbraw/zinc/95/75/41/342957541.db2.gz ADVXAMGGIRUOKU-UHFFFAOYSA-N 0 0 178.022 1.741 50 0 in-vitro ADAARN CCC1(CC)COC(=O)NC1=O 1678355 342957549 /nfs/dbraw/zinc/95/75/49/342957549.db2.gz ORTYMGHCFWKXHO-UHFFFAOYSA-N 0 0 171.196 1.059 50 0 in-man ADAARN CCCCCC(=O)OC 1680660 342957554 /nfs/dbraw/zinc/95/75/54/342957554.db2.gz NUKZAGXMHTUAFE-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN Cc1ccc(OCCO)cc1 1695295 342959660 /nfs/dbraw/zinc/95/96/60/342959660.db2.gz FFWXHQFJNOGDJE-UHFFFAOYSA-N 0 0 152.193 1.366 50 0 in-vitro ADAARN NC(=O)c1ccc(Br)o1 1664804 342955239 /nfs/dbraw/zinc/95/52/39/342955239.db2.gz VFDAOWISEQYGIF-UHFFFAOYSA-N 0 0 189.996 1.141 50 0 in-vitro ADAARN C[C@H](O)c1cccc(F)c1 1666521 342955569 /nfs/dbraw/zinc/95/55/69/342955569.db2.gz YESOPGLEIJQAEF-LURJTMIESA-N 0 0 140.157 1.879 50 0 in-vitro ADAARN Clc1nc(Cl)nc(Cl)n1 1666824 342955575 /nfs/dbraw/zinc/95/55/75/342955575.db2.gz MGNCLNQXLYJVJD-UHFFFAOYSA-N 0 0 184.413 1.832 50 0 in-vitro ADAARN CCC(C)(C)CO 1667605 342955591 /nfs/dbraw/zinc/95/55/91/342955591.db2.gz XRMVWAKMXZNZIL-UHFFFAOYSA-N 0 0 102.177 1.415 50 0 ADAARN CC1=NC(=S)NC(C)(C)C1 1666681 342955632 /nfs/dbraw/zinc/95/56/32/342955632.db2.gz XWJVPBHZMKZXII-UHFFFAOYSA-N 0 0 156.254 1.558 50 0 in-vitro ADAARN CC(C)NS(=O)(=O)c1ccccc1 1666837 342955634 /nfs/dbraw/zinc/95/56/34/342955634.db2.gz QKIWHADSHFVRFN-UHFFFAOYSA-N 0 0 199.275 1.373 50 0 in-vitro ADAARN CCCNC(=O)OCC 1668417 342955979 /nfs/dbraw/zinc/95/59/79/342955979.db2.gz GTOKAWYXANYGFG-UHFFFAOYSA-N 0 0 131.175 1.143 50 0 in-vitro ADAARN Cc1cc(N)ccc1O 1669677 342955981 /nfs/dbraw/zinc/95/59/81/342955981.db2.gz HDGMAACKJSBLMW-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN CN(C)C(=O)NCc1ccccc1 1669273 342955989 /nfs/dbraw/zinc/95/59/89/342955989.db2.gz QJYLGBWWVUPNEY-UHFFFAOYSA-N 0 0 178.235 1.458 50 0 ADAARN C=CC(=O)N(C)c1ccccc1 1668315 342955994 /nfs/dbraw/zinc/95/59/94/342955994.db2.gz IZXGMKHVTNJFAA-UHFFFAOYSA-N 0 0 161.204 1.835 50 0 ADAARN CCC(=O)OCc1ccco1 1668232 342956017 /nfs/dbraw/zinc/95/60/17/342956017.db2.gz LGBXNZSSTFWRFS-UHFFFAOYSA-N 0 0 154.165 1.733 50 0 endogenous,in-man ADAARN O=C1N[C@H]2c3ccccc3C[C@H]12 1756952 342963786 /nfs/dbraw/zinc/96/37/86/342963786.db2.gz QBIQMVZCIAHVGB-IUCAKERBSA-N 0 0 159.188 1.030 50 0 in-vitro ADAARN O=C1N[C@@H]2c3ccccc3C[C@@H]12 1756947 342963844 /nfs/dbraw/zinc/96/38/44/342963844.db2.gz QBIQMVZCIAHVGB-RKDXNWHRSA-N 0 0 159.188 1.030 50 0 in-vitro ADAARN O=C1N[C@@H]2c3ccccc3C[C@H]12 1756950 342963858 /nfs/dbraw/zinc/96/38/58/342963858.db2.gz QBIQMVZCIAHVGB-DTWKUNHWSA-N 0 0 159.188 1.030 50 0 in-vitro ADAARN CC1=CC[C@@H](CC(N)=O)C1(C)C 1764685 342964255 /nfs/dbraw/zinc/96/42/55/342964255.db2.gz RXYMLUWIPZGBBR-QMMMGPOBSA-N 0 0 167.252 1.854 50 0 ADAARN CC(C)NC(=O)c1ccccc1O 1846542 342964996 /nfs/dbraw/zinc/96/49/96/342964996.db2.gz ZWIKMHMXRCCKQO-UHFFFAOYSA-N 0 0 179.219 1.530 50 0 ADAARN CC[C@H](C)COC(C)=O 2034319 342967916 /nfs/dbraw/zinc/96/79/16/342967916.db2.gz XHIUFYZDQBSEMF-LURJTMIESA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN Cc1cccc2c1NC(=O)C2=O 2039874 342968558 /nfs/dbraw/zinc/96/85/58/342968558.db2.gz UEHZKEABUOAZSH-UHFFFAOYSA-N 0 0 161.160 1.130 50 0 biogenic ADAARN CC(=O)[C@H]1Cc2ccccc21 2039976 342968561 /nfs/dbraw/zinc/96/85/61/342968561.db2.gz HRBWEKNHUNICAM-SNVBAGLBSA-N 0 0 146.189 1.915 50 0 in-vitro ADAARN CCCCCC[C@H](O)CO 2039905 342968569 /nfs/dbraw/zinc/96/85/69/342968569.db2.gz AEIJTFQOBWATKX-QMMMGPOBSA-N 0 0 146.230 1.310 50 0 in-vitro ADAARN O[C@H](CF)c1ccccc1 2040598 342968580 /nfs/dbraw/zinc/96/85/80/342968580.db2.gz FXOFPSAANUWIIM-MRVPVSSYSA-N 0 0 140.157 1.690 50 0 ADAARN CC1=CCCO1 2039526 342968582 /nfs/dbraw/zinc/96/85/82/342968582.db2.gz BGCWDXXJMUHZHE-UHFFFAOYSA-N 0 0 84.118 1.311 50 0 in-vitro ADAARN C[C@H]1CCCC1=O 2039888 342968586 /nfs/dbraw/zinc/96/85/86/342968586.db2.gz ZIXLDMFVRPABBX-YFKPBYRVSA-N 0 0 98.145 1.376 50 0 ADAARN CC[C@H](C)C[C@H](C)O 2168954 342970385 /nfs/dbraw/zinc/97/03/85/342970385.db2.gz KZUBXUKRWLMPIO-BQBZGAKWSA-N 0 0 116.204 1.803 50 0 ADAARN CCCCCCNC(N)=S 2168510 342970387 /nfs/dbraw/zinc/97/03/87/342970387.db2.gz LMYQWQCDUHNQLF-UHFFFAOYSA-N 0 0 160.286 1.400 50 0 in-vitro ADAARN Cc1cc(C)cc(NN)c1 2169262 342970390 /nfs/dbraw/zinc/97/03/90/342970390.db2.gz VKYOURQWEVCZSX-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN Cc1cccc(NC(=S)NN)c1C 2168520 342970397 /nfs/dbraw/zinc/97/03/97/342970397.db2.gz DFWYQZYTNMMADI-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 in-vitro ADAARN Cc1c(Cl)ccc2c1NC(=O)C2=O 2169014 342970405 /nfs/dbraw/zinc/97/04/05/342970405.db2.gz SFWRUGVSPIELCW-UHFFFAOYSA-N 0 0 195.605 1.783 50 0 ADAARN C[C@H]1CC(=O)C[C@H](C)O1 2004462 342966207 /nfs/dbraw/zinc/96/62/07/342966207.db2.gz FZXBJPDVINOGBR-WDSKDSINSA-N 0 0 128.171 1.143 50 0 in-vitro ADAARN CC[C@H]1CC[C@@H]1O 2008749 342966211 /nfs/dbraw/zinc/96/62/11/342966211.db2.gz JBHZDUFZWBLFID-WDSKDSINSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CC[C@H]1CC[C@H]1O 2008746 342966218 /nfs/dbraw/zinc/96/62/18/342966218.db2.gz JBHZDUFZWBLFID-NTSWFWBYSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN Cc1ccc2c(c1)COC2=O 2003308 342966220 /nfs/dbraw/zinc/96/62/20/342966220.db2.gz BXAHGSPNVLQIJJ-UHFFFAOYSA-N 0 0 148.161 1.665 50 0 in-vitro ADAARN Cc1cc(C)c2c(c1)C(=O)C(=O)N2 2007479 342966224 /nfs/dbraw/zinc/96/62/24/342966224.db2.gz HFZSCCJTJGWTDZ-UHFFFAOYSA-N 0 0 175.187 1.438 50 0 in-vitro ADAARN CCCC[C@@H](O)CC 2003567 342966232 /nfs/dbraw/zinc/96/62/32/342966232.db2.gz RZKSECIXORKHQS-ZETCQYMHSA-N 0 0 116.204 1.948 50 0 endogenous,in-man ADAARN CCCCC[C@H](C)O 2003566 342966241 /nfs/dbraw/zinc/96/62/41/342966241.db2.gz CETWDUZRCINIHU-ZETCQYMHSA-N 0 0 116.204 1.948 50 0 endogenous,in-man ADAARN CCCN(CCC)C(C)=O 2004415 342966242 /nfs/dbraw/zinc/96/62/42/342966242.db2.gz IFTIBNDWGNYRLS-UHFFFAOYSA-N 0 0 143.230 1.655 50 0 ADAARN CCc1ccc(CCO)cc1 2003253 342966246 /nfs/dbraw/zinc/96/62/46/342966246.db2.gz RNUYBEOUXPOHNW-UHFFFAOYSA-N 0 0 150.221 1.784 50 0 in-vitro ADAARN CC[C@@H]1CC[C@@H]1O 2008750 342966248 /nfs/dbraw/zinc/96/62/48/342966248.db2.gz JBHZDUFZWBLFID-RITPCOANSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CC[C@@H]1CC[C@H]1O 2008747 342966263 /nfs/dbraw/zinc/96/62/63/342966263.db2.gz JBHZDUFZWBLFID-PHDIDXHHSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN Cc1cccc(CCO)c1C 2012366 342966490 /nfs/dbraw/zinc/96/64/90/342966490.db2.gz GEKLNWIYEDORQX-UHFFFAOYSA-N 0 0 150.221 1.838 50 0 ADAARN CCCC(=O)[C@@H](C)C(=O)OCC 2011551 342966498 /nfs/dbraw/zinc/96/64/98/342966498.db2.gz ZHDUQUQKEAZVPG-SSDOTTSWSA-N 0 0 172.224 1.555 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H]1O 2014258 342966544 /nfs/dbraw/zinc/96/65/44/342966544.db2.gz BVIJQMCYYASIFP-WDSKDSINSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CCc1nc(C)c(C)nc1C 2018015 342966834 /nfs/dbraw/zinc/96/68/34/342966834.db2.gz FPOLJKZKOKXIFE-UHFFFAOYSA-N 0 0 150.225 1.964 50 0 in-vitro ADAARN CCc1ncc(C)nc1C 2019415 342966874 /nfs/dbraw/zinc/96/68/74/342966874.db2.gz JZBCTZLGKSYRSF-UHFFFAOYSA-N 0 0 136.198 1.656 50 0 endogenous,in-man ADAARN CCn1nnc2ccccc21 2018370 342966883 /nfs/dbraw/zinc/96/68/83/342966883.db2.gz VGCWCUQMEWJQSU-UHFFFAOYSA-N 0 0 147.181 1.451 50 0 ADAARN CC1(C)[C@H]2C[C@@H]1[C@](C)(O)[C@H](O)C2 2539352 342975421 /nfs/dbraw/zinc/97/54/21/342975421.db2.gz MOILFCKRQFQVFS-OORONAJNSA-N 0 0 170.252 1.164 50 0 in-vitro ADAARN Cc1nn(C)cc1-c1csc(N)n1 2537981 342975453 /nfs/dbraw/zinc/97/54/53/342975453.db2.gz BAZMMNWMHWSUPN-UHFFFAOYSA-N 0 0 194.263 1.434 50 0 in-vitro ADAARN Cc1cccc(CCCO)n1 2539474 342975455 /nfs/dbraw/zinc/97/54/55/342975455.db2.gz DJPVDQYTBDDIAM-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 in-vitro ADAARN CCn1cc(-c2csc(N)n2)cn1 2537774 342975461 /nfs/dbraw/zinc/97/54/61/342975461.db2.gz GKUFAKWQJHBPFH-UHFFFAOYSA-N 0 0 194.263 1.609 50 0 in-vitro ADAARN CCn1cc(Cl)c(N)n1 2537813 342975462 /nfs/dbraw/zinc/97/54/62/342975462.db2.gz FXWAERAOYVTBST-UHFFFAOYSA-N 0 0 145.593 1.139 50 0 in-vitro ADAARN CN1O[C@H](CO)C[C@@H]1c1ccccc1 2555656 342976271 /nfs/dbraw/zinc/97/62/71/342976271.db2.gz GXPUVYUVPAHTIV-WDEREUQCSA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN CC[C@@]1(C)NC(=O)c2ccccc2N1 2550129 342976303 /nfs/dbraw/zinc/97/63/03/342976303.db2.gz HOVBFJHZALSDBM-LLVKDONJSA-N 0 0 190.246 1.968 50 0 in-vitro ADAARN CCCCC(=O)CC(=O)OC 2556891 342976344 /nfs/dbraw/zinc/97/63/44/342976344.db2.gz CZTKGERSDUGZPQ-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 ADAARN Cc1ccc(C(=O)C=O)cc1 2559925 342976544 /nfs/dbraw/zinc/97/65/44/342976544.db2.gz NGKHHEDLAUNMFD-UHFFFAOYSA-N 0 0 148.161 1.377 50 0 in-vitro ADAARN Cc1cc(=O)oc2cc(C=O)ccc12 2566700 342977340 /nfs/dbraw/zinc/97/73/40/342977340.db2.gz UBTIVCZWNKMKAP-UHFFFAOYSA-N 0 0 188.182 1.914 50 0 in-vitro ADAARN CCCCC(OC)(OC)OC 2567998 342977590 /nfs/dbraw/zinc/97/75/90/342977590.db2.gz XUXVVQKJULMMKX-UHFFFAOYSA-N 0 0 162.229 1.770 50 0 in-vitro ADAARN CCCC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 2576545 342978399 /nfs/dbraw/zinc/97/83/99/342978399.db2.gz PLPKWDIJKMEYHO-RNFRBKRXSA-N 0 0 189.280 1.292 50 0 ADAARN CCc1nccnc1SC 2575508 342978407 /nfs/dbraw/zinc/97/84/07/342978407.db2.gz XYHPPOMSLGJAAM-UHFFFAOYSA-N 0 0 154.238 1.761 50 0 in-vitro ADAARN C[C@H]1CCCC[C@H]1NC(N)=O 2651928 342979541 /nfs/dbraw/zinc/97/95/41/342979541.db2.gz GDWADZHNEJCBKQ-NKWVEPMBSA-N 0 0 156.229 1.233 50 0 in-vitro ADAARN CC[C@@H]1NC(c2ccccc2)=NO1 2806406 342980100 /nfs/dbraw/zinc/98/01/00/342980100.db2.gz JNPWYKIHZBOIQS-SECBINFHSA-N 0 0 176.219 1.704 50 0 ADAARN CC[C@H]1NC(c2ccccc2)=NO1 2806405 342980101 /nfs/dbraw/zinc/98/01/01/342980101.db2.gz JNPWYKIHZBOIQS-VIFPVBQESA-N 0 0 176.219 1.704 50 0 ADAARN CCc1ccc(O[C@H](C)C(N)=O)cc1 2783996 342980108 /nfs/dbraw/zinc/98/01/08/342980108.db2.gz OOXLCJHGKAUUJS-MRVPVSSYSA-N 0 0 193.246 1.502 50 0 ADAARN Cc1ccc(C(=O)NCC(C)C)o1 2738332 342980109 /nfs/dbraw/zinc/98/01/09/342980109.db2.gz NWIDRWCMFOFIGE-UHFFFAOYSA-N 0 0 181.235 1.974 50 0 ADAARN CC(C)[C@H]1NC(c2ccccc2)=NO1 2806306 342980112 /nfs/dbraw/zinc/98/01/12/342980112.db2.gz YBLGOMFKRPTZBX-NSHDSACASA-N 0 0 190.246 1.950 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)s1 2761568 342980115 /nfs/dbraw/zinc/98/01/15/342980115.db2.gz ANPVHPVPMWBNJJ-UHFFFAOYSA-N 0 0 181.260 1.949 50 0 ADAARN Cc1nc(C)c2c(C)nn(C)c2n1 2797185 342980117 /nfs/dbraw/zinc/98/01/17/342980117.db2.gz YBAMVMOOWAFIQB-UHFFFAOYSA-N 0 0 176.223 1.289 50 0 ADAARN Cc1cc(C)n(C(=O)C(F)(F)F)n1 2742222 342980118 /nfs/dbraw/zinc/98/01/18/342980118.db2.gz BWQRUQBJEQNHAI-UHFFFAOYSA-N 0 0 192.140 1.702 50 0 ADAARN CCC(=O)Oc1ccc(C=O)cc1 2168716 342970421 /nfs/dbraw/zinc/97/04/21/342970421.db2.gz NKXPJXVTMWLHBC-UHFFFAOYSA-N 0 0 178.187 1.815 50 0 ADAARN Cc1ccc(C)c2c1NC(=O)C2=O 2169013 342970427 /nfs/dbraw/zinc/97/04/27/342970427.db2.gz VYRDPBOVRAVNKT-UHFFFAOYSA-N 0 0 175.187 1.438 50 0 biogenic,in-vitro ADAARN CC1(C)CCC[C@H](O)C1 2168887 342970459 /nfs/dbraw/zinc/97/04/59/342970459.db2.gz DQBDGNSFXSCBJX-ZETCQYMHSA-N 0 0 128.215 1.948 50 0 ADAARN Cc1n[nH]c(C)c1C 2168425 342970490 /nfs/dbraw/zinc/97/04/90/342970490.db2.gz HUVAAOZUPLEYBH-UHFFFAOYSA-N 0 0 110.160 1.335 50 0 in-vitro ADAARN CCCC[C@]1(C)NC(=S)N(C)N1 2190584 342970790 /nfs/dbraw/zinc/97/07/90/342970790.db2.gz XCVIFALFCYZEFY-MRVPVSSYSA-N 0 0 187.312 1.217 50 0 ADAARN CCc1ccc(NC(N)=S)cc1 2169705 342970801 /nfs/dbraw/zinc/97/08/01/342970801.db2.gz NTABUDGUFJFVNZ-UHFFFAOYSA-N 0 0 180.276 1.905 50 0 in-vitro ADAARN CC(C)OC(=O)c1ccccc1N 2169728 342970818 /nfs/dbraw/zinc/97/08/18/342970818.db2.gz XKOZHFJYXAQZJX-UHFFFAOYSA-N 0 0 179.219 1.834 50 0 in-vitro ADAARN Cc1ccn2c(=O)cc(C)nc2c1 2486706 342972700 /nfs/dbraw/zinc/97/27/00/342972700.db2.gz PGSBLIOCWDIEIB-UHFFFAOYSA-N 0 0 174.203 1.311 50 0 ADAARN Cc1ccc(OCCOC(N)=O)cc1 2495475 342972729 /nfs/dbraw/zinc/97/27/29/342972729.db2.gz WWGKAIVKCGQLSR-UHFFFAOYSA-N 0 0 195.218 1.469 50 0 ADAARN CNC(=S)Nc1ccccc1N 2505798 342972735 /nfs/dbraw/zinc/97/27/35/342972735.db2.gz LNJGMVAYGKDBFL-UHFFFAOYSA-N 0 0 181.264 1.185 50 0 ADAARN CC(C)Cn1c(=O)[nH]c2ccccc21 2484786 342972738 /nfs/dbraw/zinc/97/27/38/342972738.db2.gz RQSSRMZCPBEQTE-UHFFFAOYSA-N 0 0 190.246 1.986 50 0 ADAARN Cc1ccc(-n2[nH]c(N)cc2=O)cc1 2487689 342972742 /nfs/dbraw/zinc/97/27/42/342972742.db2.gz LBRGSXRTQTXGAY-UHFFFAOYSA-N 0 0 189.218 1.004 50 0 ADAARN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])c(C)c1 2511663 342973201 /nfs/dbraw/zinc/97/32/01/342973201.db2.gz LRMMWNSBHJFPEE-JTQLQIEISA-N 0 0 193.246 1.778 50 0 ADAARN CCc1c[nH]cc1C(C)=O 2519447 342974005 /nfs/dbraw/zinc/97/40/05/342974005.db2.gz SPRLSPZJODYRFO-UHFFFAOYSA-N 0 0 137.182 1.780 50 0 ADAARN Cc1cc(F)ccc1C[C@@H]([NH3+])C(=O)[O-] 2528412 342974788 /nfs/dbraw/zinc/97/47/88/342974788.db2.gz WDSUDTPFZZINJC-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN CCn1cc(C2N=NC(=S)O2)cn1 2537744 342975412 /nfs/dbraw/zinc/97/54/12/342975412.db2.gz QKERKSQQEPULNN-UHFFFAOYSA-N 0 0 196.235 1.242 50 0 ADAARN CC(C)[C@@H]1CC[C@H](C)CC(=O)N1 3624433 342982908 /nfs/dbraw/zinc/98/29/08/342982908.db2.gz PUUQDDMRHVFUDQ-IUCAKERBSA-N 0 0 169.268 1.947 50 0 ADAARN CN(C=O)c1ccccc1 3860612 342985445 /nfs/dbraw/zinc/98/54/45/342985445.db2.gz JIKUXBYRTXDNIY-UHFFFAOYSA-N 0 0 135.166 1.279 50 0 ADAARN C[C@H]1CNc2ccccc2NC1=O 3865936 342985446 /nfs/dbraw/zinc/98/54/46/342985446.db2.gz NSAVOLZYPAFSLW-ZETCQYMHSA-N 0 0 176.219 1.687 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H](O)C1 3861086 342985467 /nfs/dbraw/zinc/98/54/67/342985467.db2.gz HTSABYAWKQAHBT-NKWVEPMBSA-N 0 0 114.188 1.557 50 0 endogenous,in-man ADAARN Cc1cc(-c2ccccn2)n[nH]1 3852202 342985475 /nfs/dbraw/zinc/98/54/75/342985475.db2.gz KFJQEHNCMPSEJG-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN CCCC[C@H]1CCC(=O)O1 3860659 342985476 /nfs/dbraw/zinc/98/54/76/342985476.db2.gz IPBFYZQJXZJBFQ-ZETCQYMHSA-N 0 0 142.198 1.882 50 0 endogenous,in-man ADAARN Cc1cc(C)cc(N)c1 3861068 342985481 /nfs/dbraw/zinc/98/54/81/342985481.db2.gz MKARNSWMMBGSHX-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 in-vitro ADAARN Cc1nc(-c2cccc(C=O)c2)no1 3880885 342985697 /nfs/dbraw/zinc/98/56/97/342985697.db2.gz UEKHVFDHZRFETL-UHFFFAOYSA-N 0 0 188.186 1.858 50 0 in-vitro ADAARN C[C@H]1COc2ccccc2N1 3883772 342985765 /nfs/dbraw/zinc/98/57/65/342985765.db2.gz BSDVKBWLRCKPFB-ZETCQYMHSA-N 0 0 149.193 1.879 50 0 in-vitro ADAARN Cc1ncc(N)c(C)c1Cl 3881100 342985766 /nfs/dbraw/zinc/98/57/66/342985766.db2.gz NQNRNACKHRSQNK-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 ADAARN CC1=C[C@@H](C)C(CO)(CO)[C@@H](C)C1 3881371 342985768 /nfs/dbraw/zinc/98/57/68/342985768.db2.gz CWEMTLBBHAQCHP-ZJUUUORDSA-N 0 0 184.279 1.580 50 0 ADAARN Cc1nc(-c2ccc(CO)cc2)no1 3880891 342985769 /nfs/dbraw/zinc/98/57/69/342985769.db2.gz UHBVGEHXKLYGON-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN CC1(C)C(=O)N[C@H]1c1ccccc1 3093135 342980848 /nfs/dbraw/zinc/98/08/48/342980848.db2.gz BURORIWFPNUAHC-VIFPVBQESA-N 0 0 175.231 1.884 50 0 in-vitro ADAARN CCC(=O)NC=C(Cl)Cl 3129828 342981150 /nfs/dbraw/zinc/98/11/50/342981150.db2.gz VIFZXNSINBITNE-UHFFFAOYSA-N 0 0 168.023 1.789 50 0 in-vitro ADAARN Cc1[nH]c(=S)c(C(N)=O)c(C)c1C 3281673 342981857 /nfs/dbraw/zinc/98/18/57/342981857.db2.gz NJGPDJBFPDFXNN-UHFFFAOYSA-N 0 0 196.275 1.768 50 0 in-vitro ADAARN C[C@H](c1ccncc1)n1nccc1N 3412809 342982472 /nfs/dbraw/zinc/98/24/72/342982472.db2.gz UDBMCOGIKOWTTC-MRVPVSSYSA-N 0 0 188.234 1.470 50 0 in-vitro ADAARN CNC(=S)N1CCc2ccccc21 3308549 342982475 /nfs/dbraw/zinc/98/24/75/342982475.db2.gz UDLZEMNVKQXAEJ-UHFFFAOYSA-N 0 0 192.287 1.553 50 0 ADAARN CCc1cc(C=O)c(O)c(OC)c1 4290751 342990105 /nfs/dbraw/zinc/99/01/05/342990105.db2.gz YSHWKKGQACCKOW-UHFFFAOYSA-N 0 0 180.203 1.776 50 0 ADAARN Cc1cncc(Cl)n1 4287800 342990111 /nfs/dbraw/zinc/99/01/11/342990111.db2.gz CKUVSPQGYLELRG-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 ADAARN CNC(=O)[C@@H]1CC=CCC1 4280465 342990126 /nfs/dbraw/zinc/99/01/26/342990126.db2.gz DXXQJVHTEFQHMF-SSDOTTSWSA-N 0 0 139.198 1.089 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)cc1C 4284692 342990138 /nfs/dbraw/zinc/99/01/38/342990138.db2.gz INGCXEIJXKQPJH-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN CCCCOC(=O)[C@@H]1CC1(F)F 4290575 342990141 /nfs/dbraw/zinc/99/01/41/342990141.db2.gz JHIWVOJDXOSYLW-LURJTMIESA-N 0 0 178.178 1.985 50 0 in-vitro ADAARN Cc1ccc(O)cc1N 4293750 342990142 /nfs/dbraw/zinc/99/01/42/342990142.db2.gz NUNAWQZKZVVELQ-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN CCCCn1nc(N)cc1C 4298916 342990370 /nfs/dbraw/zinc/99/03/70/342990370.db2.gz KQLIWCNXWHHVSE-UHFFFAOYSA-N 0 0 153.229 1.574 50 0 ADAARN CCCCn1nc(C)cc1N 4298999 342990382 /nfs/dbraw/zinc/99/03/82/342990382.db2.gz QOULOAPGXXMZCG-UHFFFAOYSA-N 0 0 153.229 1.574 50 0 in-vitro ADAARN Cc1ccc(S(=O)(=O)N(C)C)cc1 4301114 342990403 /nfs/dbraw/zinc/99/04/03/342990403.db2.gz WZKOKGOAHBIPCI-UHFFFAOYSA-N 0 0 199.275 1.245 50 0 ADAARN Cc1cc(N)nn1C(C)C 4298915 342990437 /nfs/dbraw/zinc/99/04/37/342990437.db2.gz YRVDRQBBMHLPLD-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 in-vitro ADAARN C[NH+](C)CC1(CC(=O)[O-])CCCCC1 4322009 342990446 /nfs/dbraw/zinc/99/04/46/342990446.db2.gz KDOXQJNYSKYRKI-UHFFFAOYSA-N 0 0 199.294 1.973 50 0 ADAARN CC1=C[C@H](C)C(CO)(CO)[C@@H](C)C1 3881370 342985784 /nfs/dbraw/zinc/98/57/84/342985784.db2.gz CWEMTLBBHAQCHP-UWVGGRQHSA-N 0 0 184.279 1.580 50 0 ADAARN CC1=CCC(CO)(CO)CC1 3881338 342985785 /nfs/dbraw/zinc/98/57/85/342985785.db2.gz JTRLVVUONAUOHI-UHFFFAOYSA-N 0 0 156.225 1.088 50 0 biogenic ADAARN C[C@H]1CCCCN1c1nnc(N)s1 3913698 342986098 /nfs/dbraw/zinc/98/60/98/342986098.db2.gz SUEKEBZZJTVYHM-LURJTMIESA-N 0 0 198.295 1.499 50 0 ADAARN CC1CCC2(CC1)C(=O)NC(=O)N2C 3888022 342986114 /nfs/dbraw/zinc/98/61/14/342986114.db2.gz KZXCFFUWVIAYNJ-UHFFFAOYSA-N 0 0 196.250 1.117 50 0 ADAARN CNC(=O)c1cn(C)c2ccccc12 4054174 342986940 /nfs/dbraw/zinc/98/69/40/342986940.db2.gz OHXYWSIWHXTWCT-UHFFFAOYSA-N 0 0 188.230 1.538 50 0 ADAARN Cc1c[nH]c2c1C(=O)CCC2 4247745 342989671 /nfs/dbraw/zinc/98/96/71/342989671.db2.gz SNHVQHNXQVXZOU-UHFFFAOYSA-N 0 0 149.193 1.842 50 0 in-vitro ADAARN CCn1cc(-c2cc[nH]n2)c(C)n1 4291289 342990069 /nfs/dbraw/zinc/99/00/69/342990069.db2.gz KKQDQBOHKDZMTM-UHFFFAOYSA-N 0 0 176.223 1.602 50 0 ADAARN Cc1nc(-c2ccc(C=O)cc2)no1 4277355 342990083 /nfs/dbraw/zinc/99/00/83/342990083.db2.gz BJICSBRPQDVEHP-UHFFFAOYSA-N 0 0 188.186 1.858 50 0 in-vitro ADAARN CC1(C)Cc2cccc(CO)c2O1 4271744 342990085 /nfs/dbraw/zinc/99/00/85/342990085.db2.gz LKFXMRFTJVYQMT-UHFFFAOYSA-N 0 0 178.231 1.892 50 0 in-vitro ADAARN Cc1ccc2c(c1)OCCC2=O 4285369 342990088 /nfs/dbraw/zinc/99/00/88/342990088.db2.gz OKVHJJOYXWCTSA-UHFFFAOYSA-N 0 0 162.188 1.960 50 0 in-vitro ADAARN CNC(=O)[C@H]1CC=CCC1 4280464 342990091 /nfs/dbraw/zinc/99/00/91/342990091.db2.gz DXXQJVHTEFQHMF-ZETCQYMHSA-N 0 0 139.198 1.089 50 0 in-vitro ADAARN Cc1csc(CO)c1 4277326 342990097 /nfs/dbraw/zinc/99/00/97/342990097.db2.gz AUQLBQWHCWBCAW-UHFFFAOYSA-N 0 0 128.196 1.549 50 0 ADAARN Cc1cc(N)n([C@H](C)C2CC2)n1 4487631 342991968 /nfs/dbraw/zinc/99/19/68/342991968.db2.gz WWUFXXHXBBRKJV-SSDOTTSWSA-N 0 0 165.240 1.745 50 0 in-vitro ADAARN Cc1ccc(-c2nc(CN)no2)cc1 4512592 342992164 /nfs/dbraw/zinc/99/21/64/342992164.db2.gz ILBFWNRAMFDEQG-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 ADAARN CC(C)[NH+](CC(=O)[O-])C(C)C 4512973 342992195 /nfs/dbraw/zinc/99/21/95/342992195.db2.gz HJOTVKSRXFESJH-UHFFFAOYSA-N 0 0 159.229 1.190 50 0 ADAARN Cc1ccc(O)c(NC(N)=S)c1 4522316 342992207 /nfs/dbraw/zinc/99/22/07/342992207.db2.gz PNPNRDPCABFRDQ-UHFFFAOYSA-N 0 0 182.248 1.356 50 0 ADAARN CC1=C[C@H](O)CCC1 4528632 342992317 /nfs/dbraw/zinc/99/23/17/342992317.db2.gz XNDZQQSKSQTQQD-SSDOTTSWSA-N 0 0 112.172 1.478 50 0 ADAARN CC1(C)CC(=O)C2(N=N2)C(=O)C1 4569241 342993028 /nfs/dbraw/zinc/99/30/28/342993028.db2.gz VTDMCPMZZSOYQI-UHFFFAOYSA-N 0 0 166.180 1.107 50 0 ADAARN C[C@H](c1ccco1)n1nccc1N 4575257 342993033 /nfs/dbraw/zinc/99/30/33/342993033.db2.gz ZAJNESYURABECT-SSDOTTSWSA-N 0 0 177.207 1.668 50 0 ADAARN CCn1c(C)cc(C=O)c1C 4568976 342993035 /nfs/dbraw/zinc/99/30/35/342993035.db2.gz NWDZDFOKSUDVJV-UHFFFAOYSA-N 0 0 151.209 1.937 50 0 in-vitro ADAARN Cc1cc(N)n(C2CCCC2)n1 4559694 342993036 /nfs/dbraw/zinc/99/30/36/342993036.db2.gz MNOPOOFSVGTODG-UHFFFAOYSA-N 0 0 165.240 1.889 50 0 in-vitro ADAARN CC/C=C\CCO 4658605 342993498 /nfs/dbraw/zinc/99/34/98/342993498.db2.gz UFLHIIWVXFIJGU-ARJAWSKDSA-N 0 0 100.161 1.335 50 0 endogenous,in-man ADAARN Cc1nn2c3ccccc3nc2n1C 4625737 342993511 /nfs/dbraw/zinc/99/35/11/342993511.db2.gz QMZGRIBVVIALQZ-UHFFFAOYSA-N 0 0 186.218 1.529 50 0 ADAARN CCCCN1CCCC1=O 4786779 342995394 /nfs/dbraw/zinc/99/53/94/342995394.db2.gz BNXZHVUCNYMNOS-UHFFFAOYSA-N 0 0 141.214 1.409 50 0 in-vitro ADAARN Cc1c(O)ccc(C=O)c1O 4831000 342996125 /nfs/dbraw/zinc/99/61/25/342996125.db2.gz AOPMHYFEQDBXPZ-UHFFFAOYSA-N 0 0 152.149 1.219 50 0 ADAARN CCCNC(=O)c1ccc(O)cc1 4816389 342996141 /nfs/dbraw/zinc/99/61/41/342996141.db2.gz FOHAXXVIYAVXST-UHFFFAOYSA-N 0 0 179.219 1.532 50 0 ADAARN CCc1ccc([C@@H]([NH3+])C(=O)[O-])s1 4812237 342996152 /nfs/dbraw/zinc/99/61/52/342996152.db2.gz FHEOHIHHPWPNBU-SSDOTTSWSA-N 0 0 185.248 1.395 50 0 ADAARN CN(C)C(=O)c1cccc(O)c1 4834481 342996154 /nfs/dbraw/zinc/99/61/54/342996154.db2.gz TULKODADVOEVTR-UHFFFAOYSA-N 0 0 165.192 1.094 50 0 ADAARN C[n+]1cccc2cccc([O-])c21 4812189 342996162 /nfs/dbraw/zinc/99/61/62/342996162.db2.gz BOYITWKGAJWSEJ-UHFFFAOYSA-O 0 0 160.196 1.370 50 0 ADAARN CC1(C)CC(O)CC(C)(C)N1N=O 4843878 342996514 /nfs/dbraw/zinc/99/65/14/342996514.db2.gz HPPPSDMCJYQZMZ-UHFFFAOYSA-N 0 0 186.255 1.682 50 0 ADAARN CCCCN(CC)N=O 4352938 342990951 /nfs/dbraw/zinc/99/09/51/342990951.db2.gz ZGMCNGHHUQZNIH-UHFFFAOYSA-N 0 0 130.191 1.790 50 0 in-vitro ADAARN C[C@]12CCCC[C@H]1N(O)CN2O 4340023 342991028 /nfs/dbraw/zinc/99/10/28/342991028.db2.gz JKYWLAHAGCBMLE-SFYZADRCSA-N 0 0 172.228 1.041 50 0 ADAARN C[C@H]1C(=O)C[C@@H](C(C)(C)C)CN1C 4343895 342991033 /nfs/dbraw/zinc/99/10/33/342991033.db2.gz XDPTWFUYZSATFF-DTWKUNHWSA-N 0 0 183.295 1.942 50 0 ADAARN Cc1c[nH]c(Br)n1 4352759 342991039 /nfs/dbraw/zinc/99/10/39/342991039.db2.gz AYQISCMXBQVMSY-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 in-vitro ADAARN C[C@]12CCCC[C@@H]1N(O)CN2O 4340019 342991049 /nfs/dbraw/zinc/99/10/49/342991049.db2.gz JKYWLAHAGCBMLE-YUMQZZPRSA-N 0 0 172.228 1.041 50 0 ADAARN CCCN(CCC)N=O 4352936 342991066 /nfs/dbraw/zinc/99/10/66/342991066.db2.gz YLKFDHTUAUWZPQ-UHFFFAOYSA-N 0 0 130.191 1.790 50 0 in-vitro ADAARN Cc1[nH]nc2c(Cl)ncnc12 4353388 342991076 /nfs/dbraw/zinc/99/10/76/342991076.db2.gz PVLXFOBJWRGYFQ-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 ADAARN CC(C)N(N=O)C(C)C 4352993 342991098 /nfs/dbraw/zinc/99/10/98/342991098.db2.gz AUIKJTGFPFLMFP-UHFFFAOYSA-N 0 0 130.191 1.787 50 0 in-vitro ADAARN Cc1nc(Br)cn1C 4352756 342991104 /nfs/dbraw/zinc/99/11/04/342991104.db2.gz FZRKTLGQQTWOMJ-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN CC1(C)N(O)[C@H]2CCCC[C@@H]2N1O 4340182 342991106 /nfs/dbraw/zinc/99/11/06/342991106.db2.gz GARLUZCXIHBTGN-YUMQZZPRSA-N 0 0 186.255 1.430 50 0 ADAARN Cc1[nH]nc2c(N)cccc12 4342671 342991121 /nfs/dbraw/zinc/99/11/21/342991121.db2.gz QNFZPTGPVGPNJH-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN C[C@@]12CCCC[C@H]1N(O)CN2O 4340021 342991128 /nfs/dbraw/zinc/99/11/28/342991128.db2.gz JKYWLAHAGCBMLE-HTQZYQBOSA-N 0 0 172.228 1.041 50 0 ADAARN C[C@H]1C(=O)C[C@H](C(C)(C)C)CN1C 4343892 342991134 /nfs/dbraw/zinc/99/11/34/342991134.db2.gz XDPTWFUYZSATFF-IUCAKERBSA-N 0 0 183.295 1.942 50 0 ADAARN CCc1cc(=O)[nH]c(SC)n1 4945266 342996889 /nfs/dbraw/zinc/99/68/89/342996889.db2.gz CFUPNMSQAHZBJB-UHFFFAOYSA-N 0 0 170.237 1.054 50 0 ADAARN CCc1nnc(-n2cccc2)s1 5010824 342998231 /nfs/dbraw/zinc/99/82/31/342998231.db2.gz FUOAVIGILQBUHL-UHFFFAOYSA-N 0 0 179.248 1.891 50 0 ADAARN Cc1ccc(O)c(Br)n1 5041159 342998339 /nfs/dbraw/zinc/99/83/39/342998339.db2.gz UHMANLXCLQNQJD-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN Cc1c[nH]nc1-c1ccco1 5212214 342999928 /nfs/dbraw/zinc/99/99/28/342999928.db2.gz QQYICHGCQZYYOQ-UHFFFAOYSA-N 0 0 148.165 1.978 50 0 ADAARN Cc1nc([C@@H](O)C(F)(F)F)c[nH]1 5285761 343000813 /nfs/dbraw/zinc/00/08/13/343000813.db2.gz OCWKXTRYORMEFV-RXMQYKEDSA-N 0 0 180.129 1.314 50 0 ADAARN Cc1nc(C)n(O)c1C 5401452 343002402 /nfs/dbraw/zinc/00/24/02/343002402.db2.gz ZQKKFZUJLJOLII-UHFFFAOYSA-N 0 0 126.159 1.046 50 0 ADAARN Cc1ccc(N)c(C)c1O 5419779 343002407 /nfs/dbraw/zinc/00/24/07/343002407.db2.gz XSBKXUJEVYHSNO-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 in-vitro ADAARN CCCNC(=O)c1ccccc1F 5430983 343002488 /nfs/dbraw/zinc/00/24/88/343002488.db2.gz UJNVPTNAUICCCU-UHFFFAOYSA-N 0 0 181.210 1.966 50 0 ADAARN CC1(C)SC[C@H](CO)S1 5455208 343003116 /nfs/dbraw/zinc/00/31/16/343003116.db2.gz MPNNLCONPWKVOX-YFKPBYRVSA-N 0 0 164.295 1.563 50 0 ADAARN Cc1cc(N)ccc1N(C)C 5479622 343003489 /nfs/dbraw/zinc/00/34/89/343003489.db2.gz JHGFAGAHQPLGOQ-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 in-vitro ADAARN Cc1cc(Br)n[nH]1 5490441 343003497 /nfs/dbraw/zinc/00/34/97/343003497.db2.gz SVRPUGWCOWUQOY-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)c1ccco1 5468658 343003507 /nfs/dbraw/zinc/00/35/07/343003507.db2.gz SBXCRLMTSYIXPE-ZETCQYMHSA-N 0 0 167.208 1.808 50 0 ADAARN Cc1[nH]cnc1Cl 5503829 343003922 /nfs/dbraw/zinc/00/39/22/343003922.db2.gz QJHGJSHNFXKDQH-UHFFFAOYSA-N 0 0 116.551 1.372 50 0 in-vitro ADAARN CCC(C)(C)C(=O)Nc1nncs1 5501388 343003932 /nfs/dbraw/zinc/00/39/32/343003932.db2.gz OFZZYWZYUYRSFG-UHFFFAOYSA-N 0 0 199.279 1.913 50 0 ADAARN CN(C)C(=O)c1ccc(F)cc1 5508916 343004082 /nfs/dbraw/zinc/00/40/82/343004082.db2.gz NUOGEPIJFRZXIN-UHFFFAOYSA-N 0 0 167.183 1.528 50 0 in-vitro ADAARN c1ccc2c(c1)nnn2[C@@H]1CCCO1 5521059 343004311 /nfs/dbraw/zinc/00/43/11/343004311.db2.gz QCKUGZRXHMHECE-JTQLQIEISA-N 0 0 189.218 1.740 50 0 ADAARN CC(C)NC(=O)OC(C)(C)C 5522551 343004319 /nfs/dbraw/zinc/00/43/19/343004319.db2.gz JRFZNGUHKPPRHG-UHFFFAOYSA-N 0 0 159.229 1.920 50 0 in-vitro ADAARN Cc1cccc(NC(N)=S)n1 5579673 343005130 /nfs/dbraw/zinc/00/51/30/343005130.db2.gz LEWSYNYKTYXRHP-UHFFFAOYSA-N 0 0 167.237 1.046 50 0 in-vitro ADAARN CNC(=S)NNc1ccccc1 5566423 343005138 /nfs/dbraw/zinc/00/51/38/343005138.db2.gz TVQONGCRGGWBOT-UHFFFAOYSA-N 0 0 181.264 1.107 50 0 ADAARN CNC(=O)c1ccc(C)c(C)c1 5546690 343005141 /nfs/dbraw/zinc/00/51/41/343005141.db2.gz ALDGXLTYMWHPEV-UHFFFAOYSA-N 0 0 163.220 1.663 50 0 ADAARN Cc1ccc(OCC(N)=O)cc1C 5547072 343005148 /nfs/dbraw/zinc/00/51/48/343005148.db2.gz YVZZAPKKUOBYDP-UHFFFAOYSA-N 0 0 179.219 1.168 50 0 ADAARN Cc1ccc(NC(N)=S)nc1 5553560 343005152 /nfs/dbraw/zinc/00/51/52/343005152.db2.gz GEYNPFWKKUCREI-UHFFFAOYSA-N 0 0 167.237 1.046 50 0 in-vitro ADAARN Cc1cc(C)c2c(N)onc2n1 5543984 343005161 /nfs/dbraw/zinc/00/51/61/343005161.db2.gz IDXFBGGMXCHKTR-UHFFFAOYSA-N 0 0 163.180 1.422 50 0 ADAARN CCCNC(=O)Cc1cccs1 5591228 343005506 /nfs/dbraw/zinc/00/55/06/343005506.db2.gz FLKSMORHGNGHBO-UHFFFAOYSA-N 0 0 183.276 1.817 50 0 ADAARN CC[C@H](O)C(F)(F)C(F)(F)F 5598955 343005532 /nfs/dbraw/zinc/00/55/32/343005532.db2.gz FWPGXSVOFOMNJC-VKHMYHEASA-N 0 0 178.100 1.955 50 0 in-vitro ADAARN Cc1ccc(OCC(N)=S)cc1 5592657 343005558 /nfs/dbraw/zinc/00/55/58/343005558.db2.gz NNRKWGZSPJSESU-UHFFFAOYSA-N 0 0 181.260 1.660 50 0 in-vitro ADAARN CCc1csc(=S)[nH]1 5599578 343005574 /nfs/dbraw/zinc/00/55/74/343005574.db2.gz FORKADXOPFAOHL-UHFFFAOYSA-N 0 0 145.252 1.994 50 0 ADAARN Cc1cccc(C(=O)NC2CC2)c1 5619442 343005969 /nfs/dbraw/zinc/00/59/69/343005969.db2.gz IKWAFPZZUUASMP-UHFFFAOYSA-N 0 0 175.231 1.887 50 0 ADAARN CCc1cncc(CC)n1 5688625 343006720 /nfs/dbraw/zinc/00/67/20/343006720.db2.gz QDWOWLUANUBTGE-UHFFFAOYSA-N 0 0 136.198 1.601 50 0 endogenous,in-man ADAARN Cc1ccc(C(=O)OCCO)cc1 5698656 343006727 /nfs/dbraw/zinc/00/67/27/343006727.db2.gz BOMBRBNKVUKCJW-UHFFFAOYSA-N 0 0 180.203 1.144 50 0 ADAARN CCc1c(C)nc(N)[nH]c1=S 5686716 343006729 /nfs/dbraw/zinc/00/67/29/343006729.db2.gz PVNRXCCWLJJGFW-UHFFFAOYSA-N 0 0 169.253 1.592 50 0 ADAARN CNC(=O)c1ccccc1OC 5700491 343006762 /nfs/dbraw/zinc/00/67/62/343006762.db2.gz NXVAEVHJWOBXKG-UHFFFAOYSA-N 0 0 165.192 1.055 50 0 ADAARN CNC(=O)Oc1ccccc1OC 5700459 343006764 /nfs/dbraw/zinc/00/67/64/343006764.db2.gz OTYKXVWEKXHDHH-UHFFFAOYSA-N 0 0 181.191 1.413 50 0 ADAARN CCCC(=O)[C@H](CC)C(=O)OC 5819665 343008588 /nfs/dbraw/zinc/00/85/88/343008588.db2.gz BCOAUCOBZITYQI-ZETCQYMHSA-N 0 0 172.224 1.555 50 0 ADAARN CCCC(=O)NC[C@H]1CCCO1 5857585 343009093 /nfs/dbraw/zinc/00/90/93/343009093.db2.gz CMPSCOBHZJPUAO-MRVPVSSYSA-N 0 0 171.240 1.082 50 0 ADAARN Cc1ccc2c(N)nc(N)nc2c1 5892584 343009100 /nfs/dbraw/zinc/00/91/00/343009100.db2.gz ZUDXJVZWJQHECN-UHFFFAOYSA-N 0 0 174.207 1.103 50 0 in-vitro ADAARN CCCOCCOCCC 5835763 343009191 /nfs/dbraw/zinc/00/91/91/343009191.db2.gz HQSLKNLISLWZQH-UHFFFAOYSA-N 0 0 146.230 1.840 50 0 ADAARN COc1cc(O)c(C(C)=O)cc1N 5833490 343009196 /nfs/dbraw/zinc/00/91/96/343009196.db2.gz FDZQREMNWSYDPM-UHFFFAOYSA-N 0 0 181.191 1.186 50 0 ADAARN CN(N)C(=S)c1ccccc1 5912235 343009479 /nfs/dbraw/zinc/00/94/79/343009479.db2.gz JJZFQYXZSXBTEC-UHFFFAOYSA-N 0 0 166.249 1.168 50 0 ADAARN CC1CCN(C(=O)[C@@H]2CCCO2)CC1 5915800 343009578 /nfs/dbraw/zinc/00/95/78/343009578.db2.gz DMMYHSUGVYJXSR-JTQLQIEISA-N 0 0 197.278 1.424 50 0 ADAARN CC[C@@H]1N=C(OC)[C@@H]1CC 6002330 343011143 /nfs/dbraw/zinc/01/11/43/343011143.db2.gz GQGOECFIOZRSRU-RQJHMYQMSA-N 0 0 141.214 1.850 50 0 ADAARN C[C@H](NC(N)=O)c1ccccc1 6030394 343011562 /nfs/dbraw/zinc/01/15/62/343011562.db2.gz ALVBVEKNACPPAB-ZETCQYMHSA-N 0 0 164.208 1.416 50 0 in-vitro ADAARN C[C@]1(c2ccccc2)CCC(=O)N1 6032055 343011581 /nfs/dbraw/zinc/01/15/81/343011581.db2.gz QQPZUNZVKFTDSY-LLVKDONJSA-N 0 0 175.231 1.812 50 0 ADAARN CC1=NC(=S)NC(C)(C)C1 6050519 343011982 /nfs/dbraw/zinc/01/19/82/343011982.db2.gz YIAPPMPDJXJYFU-UHFFFAOYSA-N 0 0 156.254 1.504 50 0 in-vitro ADAARN CCCC(=O)Nc1cc(C)on1 6039265 343011990 /nfs/dbraw/zinc/01/19/90/343011990.db2.gz LDGOGFXHKZUPIA-UHFFFAOYSA-N 0 0 168.196 1.722 50 0 ADAARN CCCNC(=O)c1cccnc1Cl 6043317 343011997 /nfs/dbraw/zinc/01/19/97/343011997.db2.gz UPOCZVXEQZKZKE-UHFFFAOYSA-N 0 0 198.653 1.875 50 0 in-vitro ADAARN C[C@H]1CSC(C)(C)C(=O)N1 6037925 343012006 /nfs/dbraw/zinc/01/20/06/343012006.db2.gz JELOHXJORRMZNH-YFKPBYRVSA-N 0 0 159.254 1.017 50 0 ADAARN CCCNC(=O)c1cccc(F)c1 6043315 343012012 /nfs/dbraw/zinc/01/20/12/343012012.db2.gz SSGDOCAXHMWLDP-UHFFFAOYSA-N 0 0 181.210 1.966 50 0 ADAARN Cc1nc2cccnc2n1C 6397011 343014136 /nfs/dbraw/zinc/01/41/36/343014136.db2.gz FSHTURWBRWEQPH-UHFFFAOYSA-N 0 0 147.181 1.277 50 0 ADAARN CC(C)n1c(=O)[nH]c2ccccc21 6498414 343015080 /nfs/dbraw/zinc/01/50/80/343015080.db2.gz IKWYGATUQXCBFU-UHFFFAOYSA-N 0 0 176.219 1.911 50 0 ADAARN CC(C)NC1N=NC(=S)S1 5860257 343009108 /nfs/dbraw/zinc/00/91/08/343009108.db2.gz MYJGHPKZGZWYOE-UHFFFAOYSA-N 0 0 175.282 1.647 50 0 in-vitro ADAARN Cc1ccc2c(c1)CCC(=O)O2 5833808 343009115 /nfs/dbraw/zinc/00/91/15/343009115.db2.gz TWAXWQHDMDUHDN-UHFFFAOYSA-N 0 0 162.188 1.847 50 0 ADAARN CCCC(=O)NC[C@@H]1CCCO1 5857575 343009117 /nfs/dbraw/zinc/00/91/17/343009117.db2.gz CMPSCOBHZJPUAO-QMMMGPOBSA-N 0 0 171.240 1.082 50 0 ADAARN CNC(=S)N1CCC(C)CC1 5855314 343009131 /nfs/dbraw/zinc/00/91/31/343009131.db2.gz NFXSDLLIBSEONB-UHFFFAOYSA-N 0 0 172.297 1.223 50 0 ADAARN CCCCCCNC(=O)c1nnc[nH]1 5824873 343009146 /nfs/dbraw/zinc/00/91/46/343009146.db2.gz NTPKDNQDGWXUIY-UHFFFAOYSA-N 0 0 196.254 1.115 50 0 ADAARN CCNC(=O)Oc1cccc(O)c1 5852573 343009155 /nfs/dbraw/zinc/00/91/55/343009155.db2.gz VEICXUIUCXSTCO-UHFFFAOYSA-N 0 0 181.191 1.501 50 0 ADAARN Cc1cn2ncsc2n1 6622358 343015549 /nfs/dbraw/zinc/01/55/49/343015549.db2.gz QMGBTAFRWOYLHS-UHFFFAOYSA-N 0 0 139.183 1.099 50 0 ADAARN Cc1ccc(C(=S)NCCO)cc1 6668107 343016065 /nfs/dbraw/zinc/01/60/65/343016065.db2.gz OHDUKQYXRSCVDS-UHFFFAOYSA-N 0 0 195.287 1.252 50 0 ADAARN CCCNC(=O)Nc1cccc(C)n1 6715532 343016066 /nfs/dbraw/zinc/01/60/66/343016066.db2.gz AVNDEIYLNKRJSM-UHFFFAOYSA-N 0 0 193.250 1.922 50 0 ADAARN CCCNC(=O)Nc1cc(C)ccn1 6714277 343016067 /nfs/dbraw/zinc/01/60/67/343016067.db2.gz HQJZUDMFEZZHGY-UHFFFAOYSA-N 0 0 193.250 1.922 50 0 ADAARN C[C@H](NO)c1ccco1 6744108 343016424 /nfs/dbraw/zinc/01/64/24/343016424.db2.gz YZFFDDLGEYKSJI-YFKPBYRVSA-N 0 0 127.143 1.319 50 0 ADAARN C[C@H](N)c1nc(-c2ccccn2)no1 6801304 343016436 /nfs/dbraw/zinc/01/64/36/343016436.db2.gz HYOVNPOQTSTAQV-LURJTMIESA-N 0 0 190.206 1.151 50 0 ADAARN CCCc1occc(=O)c1O 6779267 343016441 /nfs/dbraw/zinc/01/64/41/343016441.db2.gz DWAFWTJANIITML-UHFFFAOYSA-N 0 0 154.165 1.298 50 0 ADAARN CC(C)CN1C(=S)N=NC1C 6790220 343016442 /nfs/dbraw/zinc/01/64/42/343016442.db2.gz NXSCOJLLQQZSSH-UHFFFAOYSA-N 0 0 171.269 1.531 50 0 ADAARN C[C@H](NO)c1ccc2c(c1)OCO2 6744256 343016446 /nfs/dbraw/zinc/01/64/46/343016446.db2.gz WWRLSUUKNVPKEX-LURJTMIESA-N 0 0 181.191 1.455 50 0 in-vitro ADAARN CNC(=O)c1cccc(F)c1 6792454 343016448 /nfs/dbraw/zinc/01/64/48/343016448.db2.gz AOSZITJMCUMUCD-UHFFFAOYSA-N 0 0 153.156 1.185 50 0 in-vitro ADAARN CN1C(=S)Oc2ccccc2[C@@H]1O 6792387 343016449 /nfs/dbraw/zinc/01/64/49/343016449.db2.gz ROMQLVBDUUGDGK-QMMMGPOBSA-N 0 0 195.243 1.287 50 0 ADAARN CN1C(=S)Oc2ccccc2[C@H]1O 6792362 343016460 /nfs/dbraw/zinc/01/64/60/343016460.db2.gz ROMQLVBDUUGDGK-MRVPVSSYSA-N 0 0 195.243 1.287 50 0 ADAARN Cc1cc(O)cc2c1C(=O)CO2 6760790 343016464 /nfs/dbraw/zinc/01/64/64/343016464.db2.gz JANZWCJQQFVOPT-UHFFFAOYSA-N 0 0 164.160 1.276 50 0 in-vitro ADAARN CCc1nc2ccccc2n1N 7738341 343017578 /nfs/dbraw/zinc/01/75/78/343017578.db2.gz VWPNQCVQJGAFFI-UHFFFAOYSA-N 0 0 161.208 1.313 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccc(O)cc1 7952128 343017747 /nfs/dbraw/zinc/01/77/47/343017747.db2.gz GOCVDDAVCVFQMM-UHFFFAOYSA-N 0 0 179.219 1.530 50 0 in-vitro ADAARN CCc1ccncc1 8294961 343018318 /nfs/dbraw/zinc/01/83/18/343018318.db2.gz VJXRKZJMGVSXPX-UHFFFAOYSA-N 0 0 107.156 1.644 50 0 ADAARN Cc1cc(O)cc(=O)n1CC1CC1 8548769 343018738 /nfs/dbraw/zinc/01/87/38/343018738.db2.gz SALKCUXMQXPLRV-UHFFFAOYSA-N 0 0 179.219 1.272 50 0 ADAARN Cc1nc(N)sc1C 8627583 343019006 /nfs/dbraw/zinc/01/90/06/343019006.db2.gz XMXLBDNVSIHRRA-UHFFFAOYSA-N 0 0 128.200 1.342 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(-c2ccccn2)n1 8648837 343019488 /nfs/dbraw/zinc/01/94/88/343019488.db2.gz DQUCWFVHSABFCW-UHFFFAOYSA-N 0 0 187.202 1.140 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2c1cnn2C(C)C 8983700 343021142 /nfs/dbraw/zinc/02/11/42/343021142.db2.gz ZHGDXHBJBQMPGO-UHFFFAOYSA-N 0 0 191.234 1.614 50 0 ADAARN CC(C)Oc1cccc(CO)c1 9280642 343021442 /nfs/dbraw/zinc/02/14/42/343021442.db2.gz RUGUAVWZSRINHW-UHFFFAOYSA-N 0 0 166.220 1.966 50 0 in-vitro ADAARN CC(C)OC(=O)c1cccc(O)c1 9869888 343021774 /nfs/dbraw/zinc/02/17/74/343021774.db2.gz VANDBVAFPVUVNX-UHFFFAOYSA-N 0 0 180.203 1.957 50 0 ADAARN Cc1ccc(C=O)n1C 9261651 343021776 /nfs/dbraw/zinc/02/17/76/343021776.db2.gz VARKINVTPLTZMI-UHFFFAOYSA-N 0 0 123.155 1.146 50 0 in-vitro ADAARN CCCCN1C(=O)C(C)=C(C)C1=O 9762114 343021777 /nfs/dbraw/zinc/02/17/77/343021777.db2.gz QWSRARTUANJAIV-UHFFFAOYSA-N 0 0 181.235 1.492 50 0 ADAARN Cc1ccc(CNC=O)cc1 9489252 343021780 /nfs/dbraw/zinc/02/17/80/343021780.db2.gz YCDUEKOIMBQNQF-UHFFFAOYSA-N 0 0 149.193 1.241 50 0 ADAARN CNC(=O)N1CCc2ccccc2C1 9875419 343021787 /nfs/dbraw/zinc/02/17/87/343021787.db2.gz ZVDXJRUXHSIHEH-UHFFFAOYSA-N 0 0 190.246 1.384 50 0 ADAARN CCC(=O)Nc1cc(N)ccc1OC 9264604 343021793 /nfs/dbraw/zinc/02/17/93/343021793.db2.gz VIADYJCEFAGKCG-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 in-vitro ADAARN CC1(C)Cc2cc(CO)ccc2O1 10299139 343022103 /nfs/dbraw/zinc/02/21/03/343022103.db2.gz UGPFVEHEGNFEEF-UHFFFAOYSA-N 0 0 178.231 1.892 50 0 in-vitro ADAARN CNC(=O)NCc1ccc(F)cc1 9875475 343022106 /nfs/dbraw/zinc/02/21/06/343022106.db2.gz HJHYSGYMJMTTEB-UHFFFAOYSA-N 0 0 182.198 1.255 50 0 ADAARN C[C@H]1Cc2cc(CO)ccc2O1 10299146 343022126 /nfs/dbraw/zinc/02/21/26/343022126.db2.gz OFKLNIJKLDJVRR-ZETCQYMHSA-N 0 0 164.204 1.502 50 0 ADAARN CCc1ccc(CCC(=O)NC)cc1 10330833 343022251 /nfs/dbraw/zinc/02/22/51/343022251.db2.gz NGLMOJPILJLBDX-UHFFFAOYSA-N 0 0 191.274 1.928 50 0 ADAARN CC(C)c1nnc([C@H](C)N)o1 11586036 343022993 /nfs/dbraw/zinc/02/29/93/343022993.db2.gz MMWQIUOZTOZYII-YFKPBYRVSA-N 0 0 155.201 1.213 50 0 ADAARN CC(C)c1nnc([C@@H](C)N)o1 11586034 343022998 /nfs/dbraw/zinc/02/29/98/343022998.db2.gz MMWQIUOZTOZYII-RXMQYKEDSA-N 0 0 155.201 1.213 50 0 ADAARN Cc1nnc([C@@H](N)c2ccccc2)o1 11586790 343023009 /nfs/dbraw/zinc/02/30/09/343023009.db2.gz SPPXGGCZVYGSTC-VIFPVBQESA-N 0 0 189.218 1.426 50 0 ADAARN Cc1nnc([C@H](N)c2ccccc2)o1 11586791 343023018 /nfs/dbraw/zinc/02/30/18/343023018.db2.gz SPPXGGCZVYGSTC-SECBINFHSA-N 0 0 189.218 1.426 50 0 ADAARN CCn1c(=O)oc2cc(N)ccc21 11632554 343023552 /nfs/dbraw/zinc/02/35/52/343023552.db2.gz FAQSRBYRLPRXNK-UHFFFAOYSA-N 0 0 178.191 1.197 50 0 ADAARN CCCCC(=O)N(CC)CCO 11638520 343024052 /nfs/dbraw/zinc/02/40/52/343024052.db2.gz ZJHIJDMBYZSQQA-UHFFFAOYSA-N 0 0 173.256 1.017 50 0 in-vitro ADAARN Cc1cc(=O)c2cccc(F)c2[nH]1 11731144 343024066 /nfs/dbraw/zinc/02/40/66/343024066.db2.gz LLUXFHIYAWGJGO-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 in-vitro ADAARN CCn1c(C)c(C=O)c(C=O)c1C 12172590 343028161 /nfs/dbraw/zinc/02/81/61/343028161.db2.gz GTFMPCPAXQOWHG-UHFFFAOYSA-N 0 0 179.219 1.750 50 0 ADAARN CN(C)/C=C1\C(=O)Nc2ccccc21 12339965 343028245 /nfs/dbraw/zinc/02/82/45/343028245.db2.gz GRHZRAGCCPFBLA-CLFYSBASSA-N 0 0 188.230 1.541 50 0 ADAARN Cc1cc(N2CCCC2)nc(C)n1 12016451 343028270 /nfs/dbraw/zinc/02/82/70/343028270.db2.gz KWNBXYJSCFAYMC-UHFFFAOYSA-N 0 0 177.251 1.694 50 0 ADAARN Cc1cc(N)nn1C1CCCC1 12357778 343028719 /nfs/dbraw/zinc/02/87/19/343028719.db2.gz DSBXMXUMEHNRPP-UHFFFAOYSA-N 0 0 165.240 1.889 50 0 ADAARN Cc1noc(-c2ccccc2C=O)n1 12370395 343029056 /nfs/dbraw/zinc/02/90/56/343029056.db2.gz FPQLUUWDLSUKNS-UHFFFAOYSA-N 0 0 188.186 1.858 50 0 in-vitro ADAARN CC(C)Cn1cncc1CO 12382421 343029602 /nfs/dbraw/zinc/02/96/02/343029602.db2.gz QHLQRYOQMUYPSS-UHFFFAOYSA-N 0 0 154.213 1.031 50 0 in-vitro ADAARN CCC(C(C)=O)C(C)=O 12405184 343030840 /nfs/dbraw/zinc/03/08/40/343030840.db2.gz GUARKOVVHJSMRW-UHFFFAOYSA-N 0 0 128.171 1.191 50 0 in-vitro ADAARN CC[C@H](CO)C[C@@H](CC)CO 12418806 343030864 /nfs/dbraw/zinc/03/08/64/343030864.db2.gz OJRJDENLRJHEJO-DTORHVGOSA-N 0 0 160.257 1.414 50 0 in-vitro ADAARN Cc1ccncc1C1N=NC(=S)O1 12408523 343030875 /nfs/dbraw/zinc/03/08/75/343030875.db2.gz SRAYXUZDXKQICU-UHFFFAOYSA-N 0 0 193.231 1.729 50 0 ADAARN CC(C)[C@](C)(O)[C@](C)(O)C(C)C 12410273 343030876 /nfs/dbraw/zinc/03/08/76/343030876.db2.gz PAERCZBBMPMLQD-AOOOYVTPSA-N 0 0 174.284 1.800 50 0 ADAARN Cc1cc2c(C)[nH]c(=O)nc2o1 12436778 343031470 /nfs/dbraw/zinc/03/14/70/343031470.db2.gz XDPGQCUPTGXJSL-UHFFFAOYSA-N 0 0 164.164 1.133 50 0 ADAARN Cc1ccc2c(c1)C(=O)CCO2 12462557 343031507 /nfs/dbraw/zinc/03/15/07/343031507.db2.gz RJHXEPLSJAVTFW-UHFFFAOYSA-N 0 0 162.188 1.960 50 0 biogenic,in-vitro ADAARN CNC(=O)Nc1ccc(F)cc1F 12762527 343031883 /nfs/dbraw/zinc/03/18/83/343031883.db2.gz QRJPUBOAPCMFRO-UHFFFAOYSA-N 0 0 186.161 1.716 50 0 ADAARN C[C@H](O)c1ccc(-n2cncn2)cc1 12506490 343031889 /nfs/dbraw/zinc/03/18/89/343031889.db2.gz ACPLFDFHFDDHOB-QMMMGPOBSA-N 0 0 189.218 1.321 50 0 in-vitro ADAARN Cc1nc(C)c(C(C)C)c(=O)[nH]1 12653816 343032048 /nfs/dbraw/zinc/03/20/48/343032048.db2.gz IQCPCCUUXQWBSJ-UHFFFAOYSA-N 0 0 166.224 1.510 50 0 ADAARN Cc1cnc(C(=O)NCC(C)C)cn1 12946647 343032416 /nfs/dbraw/zinc/03/24/16/343032416.db2.gz FOYFXSOKIUYJDG-UHFFFAOYSA-N 0 0 193.250 1.171 50 0 ADAARN CC(C)[C@H](C)NC(=O)[C@@H]1CCCO1 13021102 343033013 /nfs/dbraw/zinc/03/30/13/343033013.db2.gz IGRLZGOCWFKWRD-IUCAKERBSA-N 0 0 185.267 1.326 50 0 ADAARN Cn1ccc(NC(=O)CC(C)(C)C)n1 13017591 343033144 /nfs/dbraw/zinc/03/31/44/343033144.db2.gz SACBWPNWAKPWRI-UHFFFAOYSA-N 0 0 195.266 1.795 50 0 ADAARN Cc1cccc(NC(=O)C2CC2)n1 13234460 343033607 /nfs/dbraw/zinc/03/36/07/343033607.db2.gz AZEAYYGIRHIRLI-UHFFFAOYSA-N 0 0 176.219 1.739 50 0 ADAARN Cc1cccc(NC#N)n1 13281490 343033796 /nfs/dbraw/zinc/03/37/96/343033796.db2.gz APKOYTNBEQBCTL-UHFFFAOYSA-N 0 0 133.154 1.283 50 0 ADAARN CCCNC(=O)Nc1ccccn1 11667550 343024115 /nfs/dbraw/zinc/02/41/15/343024115.db2.gz PIRFUMYUUUXHOL-UHFFFAOYSA-N 0 0 179.223 1.613 50 0 ADAARN Cc1cccc2[nH]c([C@H](C)O)nc12 11735017 343024408 /nfs/dbraw/zinc/02/44/08/343024408.db2.gz GTSGFORZWHBFHR-ZETCQYMHSA-N 0 0 176.219 1.925 50 0 in-vitro ADAARN Cc1cc(C(=O)N2CCCCC2)on1 13367049 343034750 /nfs/dbraw/zinc/03/47/50/343034750.db2.gz XDZQCINBCFGORM-UHFFFAOYSA-N 0 0 194.234 1.609 50 0 ADAARN Cc1ncc(C=O)s1 13483707 343035139 /nfs/dbraw/zinc/03/51/39/343035139.db2.gz YELBTTSDCRQQRE-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN Cc1cccc2c[nH]nc12 13497059 343035176 /nfs/dbraw/zinc/03/51/76/343035176.db2.gz RLAZPAQEVQDPHR-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 ADAARN CC/C=C\CCOC(=O)C(C)=O 14438727 343038654 /nfs/dbraw/zinc/03/86/54/343038654.db2.gz LKNXTZXOBHAYSR-PLNGDYQASA-N 0 0 170.208 1.475 50 0 endogenous,in-man ADAARN C[C@H](CO)OCc1ccccc1 14679771 343039718 /nfs/dbraw/zinc/03/97/18/343039718.db2.gz BWCRDMRLKBPUTD-SECBINFHSA-N 0 0 166.220 1.584 50 0 in-vitro ADAARN Cc1cccc(C)c1O[C@@H](C)C(N)=O 14639450 343039880 /nfs/dbraw/zinc/03/98/80/343039880.db2.gz FDADMDIAGADXLA-VIFPVBQESA-N 0 0 193.246 1.556 50 0 ADAARN CCCOCCOCCOCCC 14635090 343039911 /nfs/dbraw/zinc/03/99/11/343039911.db2.gz BOGFHOWTVGAYFK-UHFFFAOYSA-N 0 0 190.283 1.856 50 0 ADAARN C[C@H]1CC[C@@H](C)C[C@@H]1O 14807058 343040301 /nfs/dbraw/zinc/04/03/01/343040301.db2.gz RUADGOLRFXTMCY-CSMHCCOUSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN Cc1ncccc1F 14982837 343040657 /nfs/dbraw/zinc/04/06/57/343040657.db2.gz IRIHSZDBTACXCT-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN Cc1c(O)cc(O)c2c1COC2=O 13334976 343034252 /nfs/dbraw/zinc/03/42/52/343034252.db2.gz GXYQICKPCCBIIX-UHFFFAOYSA-N 0 0 180.159 1.077 50 0 in-vitro ADAARN C[C@H]1CS1 16990414 343045637 /nfs/dbraw/zinc/04/56/37/343045637.db2.gz MBNVSWHUJDDZRH-VKHMYHEASA-N 0 0 74.148 1.122 50 0 in-vitro ADAARN Cc1cc(Cl)n[nH]1 17058591 343046061 /nfs/dbraw/zinc/04/60/61/343046061.db2.gz HUKMIFHEPZRLMM-UHFFFAOYSA-N 0 0 116.551 1.372 50 0 in-vitro ADAARN Cc1nc(Cl)nc2[nH]cnc12 17148039 343046062 /nfs/dbraw/zinc/04/60/62/343046062.db2.gz GSWWRXJYHSJFHJ-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 ADAARN Cc1ccc2c(=O)[nH]cnc2c1 17122389 343046093 /nfs/dbraw/zinc/04/60/93/343046093.db2.gz APPHSAIPZPYEGB-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1ccnc2[nH]cnc12 17315206 343046408 /nfs/dbraw/zinc/04/64/08/343046408.db2.gz BAEHKMMWUUIOJN-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN C[C@H]1C[C@H](C)CC[C@H]1O 17377354 343046445 /nfs/dbraw/zinc/04/64/45/343046445.db2.gz CKPQAKDCQGMTSO-GJMOJQLCSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN CC(C)c1cc(=O)[nH]c(=S)[nH]1 17315931 343046451 /nfs/dbraw/zinc/04/64/51/343046451.db2.gz ZLFICLXWPLFISK-UHFFFAOYSA-N 0 0 170.237 1.556 50 0 ADAARN C[C@]([NH3+])(C(=O)[O-])c1ccccc1F 17302170 343046455 /nfs/dbraw/zinc/04/64/55/343046455.db2.gz IZYUJJJMQDWOSS-SECBINFHSA-N 0 0 183.182 1.084 50 0 in-vitro ADAARN Cc1ccc(-n2cnnc2)cc1N 14987529 343041144 /nfs/dbraw/zinc/04/11/44/343041144.db2.gz UBLNKOFEAKDINI-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN Cc1cn(-c2ccc(Cl)nn2)cn1 15021170 343041327 /nfs/dbraw/zinc/04/13/27/343041327.db2.gz JJZBGBUKRGBVTD-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN CC(C)[C@H]1CSC(=S)N1 15021154 343041337 /nfs/dbraw/zinc/04/13/37/343041337.db2.gz CWIZUGZKLJDJLE-RXMQYKEDSA-N 0 0 161.295 1.632 50 0 in-vitro ADAARN Cc1cn(-c2cc(Cl)ncn2)cn1 15021113 343041340 /nfs/dbraw/zinc/04/13/40/343041340.db2.gz NTJLKUOVJHBYPT-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1nc(C[NH2+]C(C)C)cs1 15079919 343041343 /nfs/dbraw/zinc/04/13/43/343041343.db2.gz HNGGPKHCJDDBJE-UHFFFAOYSA-N 0 0 170.281 1.950 50 0 ADAARN Cc1nc(N)sc1Br 15021509 343041346 /nfs/dbraw/zinc/04/13/46/343041346.db2.gz XZYIDZIGJVUTKE-UHFFFAOYSA-N 0 0 193.069 1.796 50 0 in-vitro ADAARN C[C@H]([NH2+]C1CC1)c1cccnc1 15042383 343041351 /nfs/dbraw/zinc/04/13/51/343041351.db2.gz XJCXOPUZWYXCES-QMMMGPOBSA-N 0 0 162.236 1.895 50 0 in-vitro ADAARN Cc1nccn1-c1cc(Cl)ncn1 15021111 343041358 /nfs/dbraw/zinc/04/13/58/343041358.db2.gz KTZYOMJEOTYZAX-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN COc1nc2cccnc2nc1OC 15119372 343041488 /nfs/dbraw/zinc/04/14/88/343041488.db2.gz AOLULOKZOGPFJI-UHFFFAOYSA-N 0 0 191.190 1.042 50 0 ADAARN CC(C)Sc1nsc(N)n1 15417005 343041772 /nfs/dbraw/zinc/04/17/72/343041772.db2.gz NRXHWKYNXOSKBG-UHFFFAOYSA-N 0 0 175.282 1.621 50 0 ADAARN CCc1nc(C)c(C(C)=O)c(=S)[nH]1 15480215 343042097 /nfs/dbraw/zinc/04/20/97/343042097.db2.gz VMYIXFZQJDKMSX-UHFFFAOYSA-N 0 0 196.275 1.839 50 0 ADAARN Cc1cnnc(Cl)c1 15444618 343042102 /nfs/dbraw/zinc/04/21/02/343042102.db2.gz GXBWRBSCBONTKK-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1 15589945 343042104 /nfs/dbraw/zinc/04/21/04/343042104.db2.gz PCHLRPXSKLPWNG-IONNQARKSA-N 0 0 190.246 1.460 50 0 in-vitro ADAARN Cc1ccc2[nH]c(CCCO)nc2c1 15635414 343042106 /nfs/dbraw/zinc/04/21/06/343042106.db2.gz JAGPUKBUCSGTCH-UHFFFAOYSA-N 0 0 190.246 1.796 50 0 in-vitro ADAARN CCC[NH+]1CCC(C(=O)[O-])CC1 15544676 343042114 /nfs/dbraw/zinc/04/21/14/343042114.db2.gz CYYYEBBPKYUXKT-UHFFFAOYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN C[NH+](C)[C@H](C(=O)[O-])c1ccccc1F 15635570 343042121 /nfs/dbraw/zinc/04/21/21/343042121.db2.gz JCWUTEGWHABTTF-VIFPVBQESA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN C[NH+](C)[C@H](C(=O)[O-])c1cccc(F)c1 15635573 343042123 /nfs/dbraw/zinc/04/21/23/343042123.db2.gz XQASWZXVXUKBDJ-VIFPVBQESA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN Cc1cccc2[nH]c(CCO)nc12 15635513 343042129 /nfs/dbraw/zinc/04/21/29/343042129.db2.gz LPWDVWJTYGUIRO-UHFFFAOYSA-N 0 0 176.219 1.406 50 0 in-vitro ADAARN Cc1ccc2[nH]c(CO)nc2c1C 15635516 343042133 /nfs/dbraw/zinc/04/21/33/343042133.db2.gz DXIFJQQSMWQYTC-UHFFFAOYSA-N 0 0 176.219 1.672 50 0 in-vitro ADAARN Cc1cc(Br)n(C)n1 15444666 343042313 /nfs/dbraw/zinc/04/23/13/343042313.db2.gz MGDIZQXZNAILTO-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN CC(C)Nc1ncccc1N 15774955 343042760 /nfs/dbraw/zinc/04/27/60/343042760.db2.gz UJMMDSXBFLGSRF-UHFFFAOYSA-N 0 0 151.213 1.484 50 0 ADAARN CC(C)[C@@H](O)C(=O)OC(C)(C)C 15684383 343042792 /nfs/dbraw/zinc/04/27/92/343042792.db2.gz XQTIFSCLEWPKCF-SSDOTTSWSA-N 0 0 174.240 1.345 50 0 ADAARN Cc1cn2ccsc2n1 15980479 343043281 /nfs/dbraw/zinc/04/32/81/343043281.db2.gz VFPIWRDESXULHD-UHFFFAOYSA-N 0 0 138.195 1.704 50 0 in-vitro ADAARN CC(C)Nc1cc(Cl)ncn1 16124248 343043293 /nfs/dbraw/zinc/04/32/93/343043293.db2.gz GFEMVVWUEVRODL-UHFFFAOYSA-N 0 0 171.631 1.950 50 0 in-vitro ADAARN Cc1cn(Cc2ccccc2)nn1 16125094 343043733 /nfs/dbraw/zinc/04/37/33/343043733.db2.gz PYXAJAYFLQNQLW-UHFFFAOYSA-N 0 0 173.219 1.635 50 0 in-vitro ADAARN CCCCn1c(N)cc(=O)[nH]c1=S 18217760 343048353 /nfs/dbraw/zinc/04/83/53/343048353.db2.gz OHLCCYYHDVPLBX-UHFFFAOYSA-N 0 0 199.279 1.288 50 0 ADAARN Cc1cc(C)c2c(N)n[nH]c2n1 18161829 343048367 /nfs/dbraw/zinc/04/83/67/343048367.db2.gz KHMQXWUXUJTGET-UHFFFAOYSA-N 0 0 162.196 1.157 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(SC(C)C)n1 18204352 343048417 /nfs/dbraw/zinc/04/84/17/343048417.db2.gz PCMLTWLWRHCINM-UHFFFAOYSA-N 0 0 184.264 1.579 50 0 ADAARN Cc1cc(=O)c2ccccc2[nH]1 18284312 343048426 /nfs/dbraw/zinc/04/84/26/343048426.db2.gz NWINIEGDLHHNLH-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1ccc2n[nH]cc2n1 18561899 343048863 /nfs/dbraw/zinc/04/88/63/343048863.db2.gz AHRWTDAXNXRLKR-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cc2cc[nH]c2cn1 18617568 343048867 /nfs/dbraw/zinc/04/88/67/343048867.db2.gz ZYGLVDPTWXJGKV-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cnc2cc[nH]c2c1 18615528 343048884 /nfs/dbraw/zinc/04/88/84/343048884.db2.gz JMFRWFPPCICJCQ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1ncc2cc[nH]c2n1 18556318 343048888 /nfs/dbraw/zinc/04/88/88/343048888.db2.gz YCQNXZAQYYNQTH-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 ADAARN Fc1ccc2c(c1)OCO2 18532350 343048899 /nfs/dbraw/zinc/04/88/99/343048899.db2.gz GCPUMFAGCOLKAK-UHFFFAOYSA-N 0 0 140.113 1.554 50 0 ADAARN O[C@@H]1CCC[C@H]2C[C@@H]2CC1 18743490 343048904 /nfs/dbraw/zinc/04/89/04/343048904.db2.gz LHQPCKYMINRXLT-XHNCKOQMSA-N 0 0 140.226 1.948 50 0 ADAARN Cc1cnc2c[nH]nc2c1 18561951 343048905 /nfs/dbraw/zinc/04/89/05/343048905.db2.gz JJJHZWDXMYTOIQ-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cnc2n[nH]cc2c1 18556295 343048907 /nfs/dbraw/zinc/04/89/07/343048907.db2.gz VUUJUMZCZFHRFZ-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1ccc2c[nH]nc2n1 18559706 343048912 /nfs/dbraw/zinc/04/89/12/343048912.db2.gz PFZVWPNUEOVBPG-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cnc2ccnn2c1 18556027 343048916 /nfs/dbraw/zinc/04/89/16/343048916.db2.gz VLHIMWVBJNAPMC-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 ADAARN Fc1cnc2c(c1)CCN2 18532023 343048933 /nfs/dbraw/zinc/04/89/33/343048933.db2.gz GSGZHLAUWIWLQL-UHFFFAOYSA-N 0 0 138.145 1.189 50 0 ADAARN Cc1cn2ccnc2cn1 18555975 343048953 /nfs/dbraw/zinc/04/89/53/343048953.db2.gz HSKNBNNWHYJGMA-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 in-vitro ADAARN CCc1noc(CNC(C)C)n1 19089786 343049641 /nfs/dbraw/zinc/04/96/41/343049641.db2.gz IDWQREWRKBJTBS-UHFFFAOYSA-N 0 0 169.228 1.130 50 0 in-vitro ADAARN Cc1cc2[nH]c(=O)[nH]c2c(N)c1C 19092663 343050597 /nfs/dbraw/zinc/05/05/97/343050597.db2.gz DGQVAHDCDCCGBQ-UHFFFAOYSA-N 0 0 177.207 1.055 50 0 in-vitro ADAARN Cc1noc(-c2ccc(N)cc2)n1 19093182 343051041 /nfs/dbraw/zinc/05/10/41/343051041.db2.gz SLXBJYRWWOPAOU-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN C[C@H](CCC(=O)[O-])[NH+]1CCCCC1 19093343 343051047 /nfs/dbraw/zinc/05/10/47/343051047.db2.gz SVLPDZLNYJZNFR-SECBINFHSA-N 0 0 185.267 1.726 50 0 ADAARN Cc1cc(-c2nnc(N)o2)cs1 19093790 343051055 /nfs/dbraw/zinc/05/10/55/343051055.db2.gz QMGRQOMIDRJTIO-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 ADAARN CCc1nc(C)c(CO)s1 19092964 343051057 /nfs/dbraw/zinc/05/10/57/343051057.db2.gz IELFLNFBTDIHQI-UHFFFAOYSA-N 0 0 157.238 1.506 50 0 in-vitro ADAARN CCC(=O)Nc1ccc(F)c(N)c1 19093178 343051064 /nfs/dbraw/zinc/05/10/64/343051064.db2.gz KWNAATHIGQAOBX-UHFFFAOYSA-N 0 0 182.198 1.756 50 0 in-vitro ADAARN CC[C@@H]1CCCCN1C(=O)CC(C)=O 19093702 343051065 /nfs/dbraw/zinc/05/10/65/343051065.db2.gz HIRLALHAPSIRQO-SNVBAGLBSA-N 0 0 197.278 1.757 50 0 in-vitro ADAARN Cc1cnn(-c2cc(Cl)ncn2)c1 19093864 343051080 /nfs/dbraw/zinc/05/10/80/343051080.db2.gz FMSZLROESHSQPC-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1nc(C)c(-c2nnc(N)o2)s1 19093357 343051081 /nfs/dbraw/zinc/05/10/81/343051081.db2.gz ABOJALZOKCQIGS-UHFFFAOYSA-N 0 0 196.235 1.392 50 0 in-vitro ADAARN CC1(C)C[C@@H](CO)CCO1 19093385 343051082 /nfs/dbraw/zinc/05/10/82/343051082.db2.gz IHXUJOUBCCPWGV-ZETCQYMHSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN CC1(C)C[C@H](CO)CCO1 19093387 343051112 /nfs/dbraw/zinc/05/11/12/343051112.db2.gz IHXUJOUBCCPWGV-SSDOTTSWSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN Cc1nc(-c2ccc(N)cc2)n[nH]1 19093513 343051142 /nfs/dbraw/zinc/05/11/42/343051142.db2.gz BBCYWHMUTPKZKJ-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN CC(C)c1ccc(CNN)cc1 19168008 343051524 /nfs/dbraw/zinc/05/15/24/343051524.db2.gz HWYNHHNNZIWSAA-UHFFFAOYSA-N 0 0 164.252 1.773 50 0 in-vitro ADAARN Cc1nc(C(C)C)nc(C)c1O 19094400 343051536 /nfs/dbraw/zinc/05/15/36/343051536.db2.gz NMACYEIIDPIVJD-UHFFFAOYSA-N 0 0 166.224 1.922 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](C)N1N 19167628 343051538 /nfs/dbraw/zinc/05/15/38/343051538.db2.gz UAHWWAIVYPJROV-BQBZGAKWSA-N 0 0 128.219 1.123 50 0 in-vitro ADAARN CC[C@@](C)(NN)c1ccccc1 19168495 343051922 /nfs/dbraw/zinc/05/19/22/343051922.db2.gz HZGVKCYBKIJIRS-SNVBAGLBSA-N 0 0 164.252 1.775 50 0 ADAARN CC[C@](C)(NN)c1ccccc1 19169215 343051923 /nfs/dbraw/zinc/05/19/23/343051923.db2.gz HZGVKCYBKIJIRS-JTQLQIEISA-N 0 0 164.252 1.775 50 0 ADAARN CC[C@@H](c1n[n-]c(=S)o1)[NH+](C)C 19230009 343051930 /nfs/dbraw/zinc/05/19/30/343051930.db2.gz CEGORZBYZGUULV-YFKPBYRVSA-N 0 0 187.268 1.371 50 0 in-vitro ADAARN Cc1cc(C)c(CNN)c(C)c1 19171636 343051936 /nfs/dbraw/zinc/05/19/36/343051936.db2.gz ZQRKUBCVPHGWSF-UHFFFAOYSA-N 0 0 164.252 1.575 50 0 ADAARN Cc1ccc(C2N3CCCN23)cc1 19169269 343051962 /nfs/dbraw/zinc/05/19/62/343051962.db2.gz JIRPDOZBLRVMPM-UHFFFAOYSA-N 0 0 174.247 1.930 50 0 ADAARN Cc1nccn1-c1ccc(N)cn1 19255453 343051965 /nfs/dbraw/zinc/05/19/65/343051965.db2.gz NYBXVLWEJWHENB-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN CC[C@H](c1n[n-]c(=S)o1)[NH+](C)C 19230008 343051993 /nfs/dbraw/zinc/05/19/93/343051993.db2.gz CEGORZBYZGUULV-RXMQYKEDSA-N 0 0 187.268 1.371 50 0 in-vitro ADAARN Cc1cc(C)cc(-c2nnc(N)o2)c1 19392486 343053976 /nfs/dbraw/zinc/05/39/76/343053976.db2.gz JIFRPDVPYSLLBK-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1cc(F)ccc1NN 19401252 343053991 /nfs/dbraw/zinc/05/39/91/343053991.db2.gz XFIRHGKZHMDXKJ-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 in-vitro ADAARN Cc1ccc(NC(=O)C2CC2)cc1N 19433671 343055240 /nfs/dbraw/zinc/05/52/40/343055240.db2.gz FUCQTJFDLUJCRG-UHFFFAOYSA-N 0 0 190.246 1.926 50 0 in-vitro ADAARN Cc1cc(N)ncc1F 19615667 343057705 /nfs/dbraw/zinc/05/77/05/343057705.db2.gz RKMOPXJNMQWPLH-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1nc([C@H]2CCCCN2)no1 19686266 343058656 /nfs/dbraw/zinc/05/86/56/343058656.db2.gz OKBYMHXCUZZFMU-SSDOTTSWSA-N 0 0 167.212 1.193 50 0 in-vitro ADAARN Cc1cc(Br)cnc1N 19735096 343059326 /nfs/dbraw/zinc/05/93/26/343059326.db2.gz KBLGGRWUEVCNPY-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1ccc2[nH]c(C=O)nc2c1 19735698 343059577 /nfs/dbraw/zinc/05/95/77/343059577.db2.gz MLUADZVRNSJOLM-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN C[C@H]1Oc2ccc(C=O)cc2NC1=O 19755501 343059844 /nfs/dbraw/zinc/05/98/44/343059844.db2.gz HOJDHYZTFHESMH-ZCFIWIBFSA-N 0 0 191.186 1.219 50 0 in-vitro ADAARN Cc1ccc(C[NH2+][C@@H](C)C(=O)[O-])cc1 19787694 343060463 /nfs/dbraw/zinc/06/04/63/343060463.db2.gz MNKFDGXWBVWYIZ-VIFPVBQESA-N 0 0 193.246 1.558 50 0 ADAARN Cc1ccc(-c2nonc2N)cc1C 19772648 343060464 /nfs/dbraw/zinc/06/04/64/343060464.db2.gz HJUUDZMTOBNFHQ-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN CN(CCCO)c1ccccc1 19785900 343060472 /nfs/dbraw/zinc/06/04/72/343060472.db2.gz IIGMKEMGAKXEQH-UHFFFAOYSA-N 0 0 165.236 1.505 50 0 in-vitro ADAARN CC[C@H](C)NCC(F)(F)F 19504671 343056686 /nfs/dbraw/zinc/05/66/86/343056686.db2.gz WQZJSZUKKVQKEC-YFKPBYRVSA-N 0 0 155.163 1.937 50 0 ADAARN C[C@]([NH3+])(C(=O)[O-])c1cccc(F)c1 19517041 343057259 /nfs/dbraw/zinc/05/72/59/343057259.db2.gz APAZXWQWMVTBBZ-SECBINFHSA-N 0 0 183.182 1.084 50 0 in-vitro ADAARN Cc1cnc(N)c(Br)c1 19596906 343057654 /nfs/dbraw/zinc/05/76/54/343057654.db2.gz NDPKXEWDWTZBDG-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cc(F)c2c(c1)C(=O)C(=O)N2 19615808 343057674 /nfs/dbraw/zinc/05/76/74/343057674.db2.gz PLDJBBLAQSTSKA-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 in-vitro ADAARN Cc1ccc(F)c2c1C(=O)C(=O)N2 19615804 343057680 /nfs/dbraw/zinc/05/76/80/343057680.db2.gz OJGGNINMNUOKJU-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 in-vitro ADAARN Cc1cc(F)cc2c1NC(=O)C2=O 19615674 343057691 /nfs/dbraw/zinc/05/76/91/343057691.db2.gz UTQPVTUKUNIWMB-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 in-vitro ADAARN Cc1ccc(CN2CCOCC2)cc1 19634555 343057694 /nfs/dbraw/zinc/05/76/94/343057694.db2.gz JBZFWJJJLREXJO-UHFFFAOYSA-N 0 0 191.274 1.827 50 0 ADAARN Cc1cc(Cl)c(C=O)c(=O)n1C 19945093 343064888 /nfs/dbraw/zinc/06/48/88/343064888.db2.gz VTKOEWRBSOOAHQ-UHFFFAOYSA-N 0 0 185.610 1.160 50 0 ADAARN CCCN1C(=O)[C@H](N)c2ccccc21 19944019 343064889 /nfs/dbraw/zinc/06/48/89/343064889.db2.gz WPQIYZPDDXOIQR-SNVBAGLBSA-N 0 0 190.246 1.443 50 0 ADAARN Cc1cccc2c1NCC2 19948011 343064897 /nfs/dbraw/zinc/06/48/97/343064897.db2.gz WHPDSANSNOUOLZ-UHFFFAOYSA-N 0 0 133.194 1.963 50 0 in-vitro ADAARN CC(C)Nc1ccc(N)cn1 19952789 343064933 /nfs/dbraw/zinc/06/49/33/343064933.db2.gz GIFWHQBUBNUEBY-UHFFFAOYSA-N 0 0 151.213 1.484 50 0 in-vitro ADAARN C[C@H](O)CCc1ccc2c(c1)OCO2 20030832 343066217 /nfs/dbraw/zinc/06/62/17/343066217.db2.gz VJZXAIJPTHVTCG-QMMMGPOBSA-N 0 0 194.230 1.729 50 0 in-vitro ADAARN CNC(=O)CNc1ccccc1C 20056229 343066682 /nfs/dbraw/zinc/06/66/82/343066682.db2.gz YTAJVGGWNSAVRW-UHFFFAOYSA-N 0 0 178.235 1.153 50 0 in-vitro ADAARN Cc1ccccc1C1(C(N)=O)CC1 20059064 343066701 /nfs/dbraw/zinc/06/67/01/343066701.db2.gz CVRMEDPTHBNUAN-UHFFFAOYSA-N 0 0 175.231 1.512 50 0 ADAARN CCCNC(=O)c1cccc(O)c1 19836932 343062178 /nfs/dbraw/zinc/06/21/78/343062178.db2.gz BGOKXRSVSLGTAT-UHFFFAOYSA-N 0 0 179.219 1.532 50 0 in-vitro ADAARN CCCCNC(=O)c1cccc(O)c1 19838372 343062195 /nfs/dbraw/zinc/06/21/95/343062195.db2.gz PAFCEBQVQWMWDU-UHFFFAOYSA-N 0 0 193.246 1.922 50 0 ADAARN CCc1ccccc1O[C@H](C)C(N)=O 20487976 343073909 /nfs/dbraw/zinc/07/39/09/343073909.db2.gz OVNGIDUCGPEMIE-MRVPVSSYSA-N 0 0 193.246 1.502 50 0 ADAARN CCCCCc1cc(N)on1 20481559 343073922 /nfs/dbraw/zinc/07/39/22/343073922.db2.gz SWUFZCKNJXQAAH-UHFFFAOYSA-N 0 0 154.213 1.990 50 0 in-vitro ADAARN Cc1ccc(F)c(NC(=S)NN)c1 20471987 343073935 /nfs/dbraw/zinc/07/39/35/343073935.db2.gz SALMGESSCNQKPF-UHFFFAOYSA-N 0 0 199.254 1.294 50 0 in-vitro ADAARN CCCCNc1cnccn1 20545944 343074393 /nfs/dbraw/zinc/07/43/93/343074393.db2.gz YOJAJWGRZKSPJN-UHFFFAOYSA-N 0 0 151.213 1.689 50 0 ADAARN CC(C)[C@H](N)c1nc(C2CC2)no1 20566989 343074396 /nfs/dbraw/zinc/07/43/96/343074396.db2.gz KESXVLAECMPEIH-ZETCQYMHSA-N 0 0 181.239 1.603 50 0 in-vitro ADAARN Cc1cc(Cc2ccco2)c(=O)[nH]n1 20198560 343068876 /nfs/dbraw/zinc/06/88/76/343068876.db2.gz PCFNDVMRLHAESI-UHFFFAOYSA-N 0 0 190.202 1.262 50 0 ADAARN Cc1ccc([C@@H]([NH3+])CCC(=O)[O-])cc1 20217167 343069605 /nfs/dbraw/zinc/06/96/05/343069605.db2.gz AAOIWGGBQGXIGE-JTQLQIEISA-N 0 0 193.246 1.860 50 0 ADAARN Cc1ccc(N)cc1N1CCNC1=O 20213218 343069624 /nfs/dbraw/zinc/06/96/24/343069624.db2.gz GMYBXTQDTMYRIJ-UHFFFAOYSA-N 0 0 191.234 1.107 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)nn1CCO 20313186 343071572 /nfs/dbraw/zinc/07/15/72/343071572.db2.gz BHYMYBNLSWIEQG-UHFFFAOYSA-N 0 0 194.156 1.203 50 0 ADAARN Cc1cc(=S)[nH]c(N)n1 20353229 343071963 /nfs/dbraw/zinc/07/19/63/343071963.db2.gz VWMGCVRJTGJRSS-UHFFFAOYSA-N 0 0 141.199 1.030 50 0 ADAARN Cc1ncc(N)cc1Br 20357574 343071966 /nfs/dbraw/zinc/07/19/66/343071966.db2.gz UCLLYIVDXZGQSZ-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN CCc1cc2c(N)ncnc2s1 20320980 343071967 /nfs/dbraw/zinc/07/19/67/343071967.db2.gz SATHMKUMJANYIM-UHFFFAOYSA-N 0 0 179.248 1.836 50 0 ADAARN CCc1nc(Cl)c(C=O)[nH]1 20357664 343071976 /nfs/dbraw/zinc/07/19/76/343071976.db2.gz RCARQCCTRSJKNE-UHFFFAOYSA-N 0 0 158.588 1.438 50 0 ADAARN CCCCC(=O)OC[C@H]1CO1 20358014 343071980 /nfs/dbraw/zinc/07/19/80/343071980.db2.gz NVLOXZZIKJPCPA-SSDOTTSWSA-N 0 0 158.197 1.119 50 0 ADAARN Cc1cnc(C=O)s1 20357650 343071989 /nfs/dbraw/zinc/07/19/89/343071989.db2.gz UUIAJFQYWAFZEO-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN Cc1cc(Cl)c[nH]c1=O 20358050 343072002 /nfs/dbraw/zinc/07/20/02/343072002.db2.gz CBGCPCNUPUGPIF-UHFFFAOYSA-N 0 0 143.573 1.337 50 0 in-vitro ADAARN Cc1cc(Br)nc(C)n1 20357509 343072005 /nfs/dbraw/zinc/07/20/05/343072005.db2.gz PTCKNLGMBFKIFP-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 in-vitro ADAARN Cc1cc(Cl)n2nccc2n1 20358102 343072008 /nfs/dbraw/zinc/07/20/08/343072008.db2.gz BJXJEUOXFCAJLA-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1c[nH]c(C=O)c1 20357649 343072017 /nfs/dbraw/zinc/07/20/17/343072017.db2.gz GQIUKYUNGBBIEQ-UHFFFAOYSA-N 0 0 109.128 1.136 50 0 ADAARN Cc1c(C(F)(F)F)c(C=O)nn1C 20357653 343072043 /nfs/dbraw/zinc/07/20/43/343072043.db2.gz WFRDWGJXNZVNDT-UHFFFAOYSA-N 0 0 192.140 1.560 50 0 ADAARN Cc1cc2c(N)ncnc2s1 20321040 343072044 /nfs/dbraw/zinc/07/20/44/343072044.db2.gz ACONODTUXUSBFB-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN Cc1cnc2ccc(Cl)nn12 20358111 343072046 /nfs/dbraw/zinc/07/20/46/343072046.db2.gz BJAPDMDUQWVOIL-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1cc(Cl)cc(N)c1O 22012527 343077526 /nfs/dbraw/zinc/07/75/26/343077526.db2.gz JHWKYZJXIHYBTL-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 in-vitro ADAARN C[C@H]1C(=O)CCN1Cc1ccccc1 22050992 343078515 /nfs/dbraw/zinc/07/85/15/343078515.db2.gz KQGNDKNHORROII-JTQLQIEISA-N 0 0 189.258 1.850 50 0 in-vitro ADAARN Cc1cccc(C(=O)NC2CC2)c1N 22150314 343079782 /nfs/dbraw/zinc/07/97/82/343079782.db2.gz QLZSKLIPZMHIER-UHFFFAOYSA-N 0 0 190.246 1.469 50 0 ADAARN COC(=O)CNc1nc(C)cs1 20546653 343074412 /nfs/dbraw/zinc/07/44/12/343074412.db2.gz HBMXGRXJWGKXRB-UHFFFAOYSA-N 0 0 186.236 1.036 50 0 in-vitro ADAARN CC(C)[C@@H](N)c1nc(C2CC2)no1 20566988 343074418 /nfs/dbraw/zinc/07/44/18/343074418.db2.gz KESXVLAECMPEIH-SSDOTTSWSA-N 0 0 181.239 1.603 50 0 in-vitro ADAARN C[C@H](NC(=O)C1CC1)[C@@H]1CCCO1 20550586 343074421 /nfs/dbraw/zinc/07/44/21/343074421.db2.gz NBKOIXVNLQLNAZ-CBAPKCEASA-N 0 0 183.251 1.080 50 0 ADAARN O=c1ccoc2cccnc12 20981733 343075200 /nfs/dbraw/zinc/07/52/00/343075200.db2.gz RAKYHHBAJUPRMI-UHFFFAOYSA-N 0 0 147.133 1.188 50 0 in-vitro ADAARN CCC(=O)NCc1ccccc1F 21269821 343075214 /nfs/dbraw/zinc/07/52/14/343075214.db2.gz MOTOXAJWKRIGFH-UHFFFAOYSA-N 0 0 181.210 1.852 50 0 ADAARN Cc1cnc(N)c(Cl)n1 21300754 343075235 /nfs/dbraw/zinc/07/52/35/343075235.db2.gz JPMJUTNVPDDMKZ-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN C[C@H](N)c1nc(C(C)(C)C)no1 21015602 343075251 /nfs/dbraw/zinc/07/52/51/343075251.db2.gz DPDGWAPICYFNTM-YFKPBYRVSA-N 0 0 169.228 1.387 50 0 in-vitro ADAARN CC(C)n1c(N(C)C)n[nH]c1=S 21949192 343075672 /nfs/dbraw/zinc/07/56/72/343075672.db2.gz WPEIAEWZHWDDOF-UHFFFAOYSA-N 0 0 186.284 1.588 50 0 ADAARN Cc1nc(C(=O)NC2CCCC2)co1 22606271 343081898 /nfs/dbraw/zinc/08/18/98/343081898.db2.gz DIFODGMHLFDCRM-UHFFFAOYSA-N 0 0 194.234 1.655 50 0 ADAARN Cc1nc(C(=O)NCCC(C)C)co1 22538379 343081907 /nfs/dbraw/zinc/08/19/07/343081907.db2.gz MGDXRPHBNMXSOW-UHFFFAOYSA-N 0 0 196.250 1.759 50 0 ADAARN Cc1cc(C2N=NC(=S)O2)n[nH]1 22503878 343081920 /nfs/dbraw/zinc/08/19/20/343081920.db2.gz HEDQMMGMHIPENM-UHFFFAOYSA-N 0 0 182.208 1.057 50 0 ADAARN Cc1nc(C(=O)NCC(C)C)co1 22606259 343081954 /nfs/dbraw/zinc/08/19/54/343081954.db2.gz FLCTXBPNIPZOCL-UHFFFAOYSA-N 0 0 182.223 1.369 50 0 ADAARN Cc1nc(C(=O)NC(C)C)co1 22606255 343081962 /nfs/dbraw/zinc/08/19/62/343081962.db2.gz DGCNWAKPNUJWOQ-UHFFFAOYSA-N 0 0 168.196 1.121 50 0 ADAARN CCCCNC(=O)c1coc(C)n1 22606257 343081966 /nfs/dbraw/zinc/08/19/66/343081966.db2.gz IZCSCMOSDPUIFF-UHFFFAOYSA-N 0 0 182.223 1.513 50 0 ADAARN CNC(=O)c1ccc(F)c(F)c1F 23119825 343083426 /nfs/dbraw/zinc/08/34/26/343083426.db2.gz YKIMXPNCTGWWHV-UHFFFAOYSA-N 0 0 189.136 1.464 50 0 ADAARN Cc1c(N)cccc1-c1nncn1C 23128312 343083427 /nfs/dbraw/zinc/08/34/27/343083427.db2.gz IHCXIVACFCZCNL-UHFFFAOYSA-N 0 0 188.234 1.373 50 0 in-vitro ADAARN CCCN1C(=O)CC(C)CC1=O 23485041 343084012 /nfs/dbraw/zinc/08/40/12/343084012.db2.gz TUWBGQYCLCJYSD-UHFFFAOYSA-N 0 0 169.224 1.182 50 0 ADAARN CC1(C)Oc2cccc(N)c2NC1=O 31947307 343094900 /nfs/dbraw/zinc/09/49/00/343094900.db2.gz BCTHJUHTBUBTTN-UHFFFAOYSA-N 0 0 192.218 1.378 50 0 ADAARN C[C@H](O)Cc1ccc(F)cc1 32005750 343095195 /nfs/dbraw/zinc/09/51/95/343095195.db2.gz AKJGNXCUDQDKEB-ZETCQYMHSA-N 0 0 154.184 1.749 50 0 ADAARN CN(C)c1cc(N)ccc1Cl 32006608 343095782 /nfs/dbraw/zinc/09/57/82/343095782.db2.gz PEPDSSVIPHINAB-UHFFFAOYSA-N 0 0 170.643 1.988 50 0 ADAARN Cc1ncc(F)c(Cl)n1 26466426 343088208 /nfs/dbraw/zinc/08/82/08/343088208.db2.gz QSFGQHQXDKLATK-UHFFFAOYSA-N 0 0 146.552 1.578 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(C(C)(C)C)n1 26460984 343088209 /nfs/dbraw/zinc/08/82/09/343088209.db2.gz IBOBNSVBINATPR-UHFFFAOYSA-N 0 0 166.224 1.376 50 0 in-vitro ADAARN CCn1nnnc1-c1ccc(O)cc1 26467269 343088216 /nfs/dbraw/zinc/08/82/16/343088216.db2.gz LQIDVDDPBLDQOO-UHFFFAOYSA-N 0 0 190.206 1.066 50 0 ADAARN CC1(O)CCC2(CC1)OCCO2 26474621 343088762 /nfs/dbraw/zinc/08/87/62/343088762.db2.gz AAYZDXMYYIJKLR-UHFFFAOYSA-N 0 0 172.224 1.055 50 0 in-vitro ADAARN Cc1ccc2c(c1)CCC(=O)N2 26479534 343088777 /nfs/dbraw/zinc/08/87/77/343088777.db2.gz DKNXPCXIGGIJNY-UHFFFAOYSA-N 0 0 161.204 1.880 50 0 ADAARN CCc1c(C(F)(F)F)noc1N 26512552 343089215 /nfs/dbraw/zinc/08/92/15/343089215.db2.gz AVUHGIKLRUJOBA-UHFFFAOYSA-N 0 0 180.129 1.838 50 0 in-vitro ADAARN Cc1c(-c2cccnc2)noc1N 26512680 343089229 /nfs/dbraw/zinc/08/92/29/343089229.db2.gz PAVSMHRBIBKPES-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN CCc1c(N)n[nH]c1-c1ccncc1 26511687 343089232 /nfs/dbraw/zinc/08/92/32/343089232.db2.gz QWULWJORHHGQNV-UHFFFAOYSA-N 0 0 188.234 1.616 50 0 in-vitro ADAARN Cc1cc(CO)nn1C(C)C 26545260 343089593 /nfs/dbraw/zinc/08/95/93/343089593.db2.gz PBVRTSZRWRBWIU-UHFFFAOYSA-N 0 0 154.213 1.265 50 0 ADAARN CC[C@H](O)c1cn(C)nc1C 26546804 343090059 /nfs/dbraw/zinc/09/00/59/343090059.db2.gz GUUNCLHZQGDLMR-QMMMGPOBSA-N 0 0 154.213 1.172 50 0 ADAARN CC[C@@H](O)c1cn(C)nc1C 26546800 343090060 /nfs/dbraw/zinc/09/00/60/343090060.db2.gz GUUNCLHZQGDLMR-MRVPVSSYSA-N 0 0 154.213 1.172 50 0 ADAARN CCn1ncc([C@H](C)O)c1C 26546701 343090062 /nfs/dbraw/zinc/09/00/62/343090062.db2.gz VQNLWGKUCODXHS-ZETCQYMHSA-N 0 0 154.213 1.265 50 0 ADAARN CC[C@H](O)c1cnn(C)c1C 26546812 343090063 /nfs/dbraw/zinc/09/00/63/343090063.db2.gz PEGXKQGBCABSES-QMMMGPOBSA-N 0 0 154.213 1.172 50 0 ADAARN CC[C@H](O)c1c(C)nn(CC)c1C 26546869 343090068 /nfs/dbraw/zinc/09/00/68/343090068.db2.gz JWUOVCKJUDHILZ-VIFPVBQESA-N 0 0 182.267 1.963 50 0 ADAARN CCc1cccc(CO)n1 26893935 343090432 /nfs/dbraw/zinc/09/04/32/343090432.db2.gz KIWCPAGPWRSQSH-UHFFFAOYSA-N 0 0 137.182 1.136 50 0 ADAARN Cc1ccnn1C(C)C 26547538 343090472 /nfs/dbraw/zinc/09/04/72/343090472.db2.gz PGANWJYTXZPWMI-UHFFFAOYSA-N 0 0 124.187 1.772 50 0 ADAARN Cc1c(C=O)ccnc1Cl 26898857 343090789 /nfs/dbraw/zinc/09/07/89/343090789.db2.gz NPGGSSOXOVXWEI-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 ADAARN CNC(=O)c1cc(F)cc(F)c1 28210503 343091895 /nfs/dbraw/zinc/09/18/95/343091895.db2.gz CPTACSWFCGYKKO-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 ADAARN CN(C(=O)NO)c1ccccc1 29048805 343092338 /nfs/dbraw/zinc/09/23/38/343092338.db2.gz UDJKPENTLREIMW-UHFFFAOYSA-N 0 0 166.180 1.222 50 0 in-vivo ADAARN CCc1cn2ccnc(Cl)c2n1 30677924 343092974 /nfs/dbraw/zinc/09/29/74/343092974.db2.gz VLICETQWBPEXNS-UHFFFAOYSA-N 0 0 181.626 1.945 50 0 in-vitro ADAARN Cc1csc2ncc(C=O)n12 31974654 343094679 /nfs/dbraw/zinc/09/46/79/343094679.db2.gz GWTMCNCUQWRJDL-UHFFFAOYSA-N 0 0 166.205 1.517 50 0 in-vitro ADAARN C[C@@]1(O)CCc2ccccc21 32169883 343099769 /nfs/dbraw/zinc/09/97/69/343099769.db2.gz ARYNNMVDWALCPX-SNVBAGLBSA-N 0 0 148.205 1.840 50 0 in-vitro ADAARN C[C@]1(O)CCc2ccccc21 32169885 343099779 /nfs/dbraw/zinc/09/97/79/343099779.db2.gz ARYNNMVDWALCPX-JTQLQIEISA-N 0 0 148.205 1.840 50 0 in-vitro ADAARN Cc1c(O)cccc1C=O 32174112 343099783 /nfs/dbraw/zinc/09/97/83/343099783.db2.gz ZRYCRPNCXLQHPN-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN Cc1ccc(O)cc1C=O 32174109 343099790 /nfs/dbraw/zinc/09/97/90/343099790.db2.gz QONBQACIGSEEDX-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN CC(C)[C@@H]1CC(=O)CS1 32188468 343100210 /nfs/dbraw/zinc/10/02/10/343100210.db2.gz ZMMJGZLCIJRYDL-ZETCQYMHSA-N 0 0 144.239 1.717 50 0 in-vitro ADAARN CCn1ncnc1Br 32189417 343100212 /nfs/dbraw/zinc/10/02/12/343100212.db2.gz JHTVMKGZVICRCM-UHFFFAOYSA-N 0 0 176.017 1.061 50 0 in-vitro ADAARN CCn1cnc(Br)n1 32190001 343100226 /nfs/dbraw/zinc/10/02/26/343100226.db2.gz IPDWEAXPUUZRBK-UHFFFAOYSA-N 0 0 176.017 1.061 50 0 ADAARN CC(C)[C@H]1CC(=O)CS1 32188469 343100238 /nfs/dbraw/zinc/10/02/38/343100238.db2.gz ZMMJGZLCIJRYDL-SSDOTTSWSA-N 0 0 144.239 1.717 50 0 in-vitro ADAARN NC(=O)c1cccc2[nH]ccc12 32199226 343100635 /nfs/dbraw/zinc/10/06/35/343100635.db2.gz ACRGIRLCXXEJCS-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 ADAARN Cc1cc2c(cc1C)C(=O)CO2 32201527 343100639 /nfs/dbraw/zinc/10/06/39/343100639.db2.gz REHZNVNCNPKREF-UHFFFAOYSA-N 0 0 162.188 1.879 50 0 in-vitro ADAARN CCC(C)(C)NC(=O)[C@@H]1C[C@H]1C 32666444 343103083 /nfs/dbraw/zinc/10/30/83/343103083.db2.gz MKPAQBLKNRTKMK-HTQZYQBOSA-N 0 0 169.268 1.947 50 0 ADAARN C[C@H]1[C@@H]2C[C@H]([C@@H]3NC(=O)[C@H]13)C2(C)C 32099127 343097171 /nfs/dbraw/zinc/09/71/71/343097171.db2.gz DYJCUNKVHDGMKK-ABXGFROZSA-N 0 0 179.263 1.413 50 0 ADAARN CCC(=O)C1=NCCS1 33951308 343108121 /nfs/dbraw/zinc/10/81/21/343108121.db2.gz MFQABLFJUQNPAC-UHFFFAOYSA-N 0 0 143.211 1.111 50 0 endogenous,in-man ADAARN Cc1cnc(Cl)c(C=O)c1 33975180 343108670 /nfs/dbraw/zinc/10/86/70/343108670.db2.gz IZDJJYRXECMSLX-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN C[C@H]1CC[C@](C[NH3+])(CC(=O)[O-])C1 33961502 343108683 /nfs/dbraw/zinc/10/86/83/343108683.db2.gz HYVKVSAZCPKHDV-IONNQARKSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN CCc1ccc(N)nc1 33965991 343108684 /nfs/dbraw/zinc/10/86/84/343108684.db2.gz OQTNJLQWOVTCPV-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 in-vitro ADAARN Cc1cccc(NC(=O)[C@@H]2C[C@@H]2C)n1 32721911 343103117 /nfs/dbraw/zinc/10/31/17/343103117.db2.gz SSWXVNKPYYIUER-IONNQARKSA-N 0 0 190.246 1.985 50 0 ADAARN CCCCO[C@@H]1C[C@H]1C(=O)OCC 32629393 343103120 /nfs/dbraw/zinc/10/31/20/343103120.db2.gz GAGOQJCEVLDZDO-RKDXNWHRSA-N 0 0 186.251 1.755 50 0 in-vitro ADAARN Cc1ccnc(NC(=O)[C@H]2C[C@@H]2C)c1 32721845 343103241 /nfs/dbraw/zinc/10/32/41/343103241.db2.gz DEXPVFZMMVUSOR-IUCAKERBSA-N 0 0 190.246 1.985 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)Nc1ccncc1 32732238 343103243 /nfs/dbraw/zinc/10/32/43/343103243.db2.gz NMDUCXOHBJSPDE-CBAPKCEASA-N 0 0 176.219 1.676 50 0 ADAARN CC[C@H](C)NC(=O)c1ccoc1 32841389 343103464 /nfs/dbraw/zinc/10/34/64/343103464.db2.gz TUYNIZSJHKAVOK-ZETCQYMHSA-N 0 0 167.208 1.808 50 0 ADAARN CCCC(=O)Nc1ccn(C)n1 32765279 343103466 /nfs/dbraw/zinc/10/34/66/343103466.db2.gz PDIBZRRHBBLWKY-UHFFFAOYSA-N 0 0 167.212 1.159 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)cn1 32895567 343103469 /nfs/dbraw/zinc/10/34/69/343103469.db2.gz VDWSZVTYZLOFDJ-UHFFFAOYSA-N 0 0 176.219 1.282 50 0 ADAARN Cc1ccc(C(=O)NCC(C)C)n1C 32842906 343103477 /nfs/dbraw/zinc/10/34/77/343103477.db2.gz SEKIPFFOLAKYQQ-UHFFFAOYSA-N 0 0 194.278 1.719 50 0 ADAARN CNC(=O)[C@@H]1CCCc2ccccc21 32755492 343103569 /nfs/dbraw/zinc/10/35/69/343103569.db2.gz RYEZONXIMQKNCM-LLVKDONJSA-N 0 0 189.258 1.853 50 0 ADAARN Cc1ccc(C(=O)NC(C)C)n1C 32842883 343103650 /nfs/dbraw/zinc/10/36/50/343103650.db2.gz INBVNYBZCUKPLE-UHFFFAOYSA-N 0 0 180.251 1.472 50 0 ADAARN Cc1cc2c(=O)[nH]ccc2o1 32918853 343103902 /nfs/dbraw/zinc/10/39/02/343103902.db2.gz ANNXCHJYJMHXPT-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 ADAARN CC[C@@H](O)c1cc(C(=O)OC)n(C)c1 32911379 343103903 /nfs/dbraw/zinc/10/39/03/343103903.db2.gz JCKCNACJDWWPBN-SECBINFHSA-N 0 0 197.234 1.255 50 0 ADAARN Cc1nc(Cl)c2cccn2n1 32915171 343103905 /nfs/dbraw/zinc/10/39/05/343103905.db2.gz NLWWTVQAGJTKNR-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN CC[C@H](O)c1ccncc1 32914836 343103924 /nfs/dbraw/zinc/10/39/24/343103924.db2.gz ZKMCKIAZUYILRN-QMMMGPOBSA-N 0 0 137.182 1.525 50 0 in-vitro ADAARN CC[C@H](O)c1cc(C(=O)OC)n(C)c1 32911380 343103928 /nfs/dbraw/zinc/10/39/28/343103928.db2.gz JCKCNACJDWWPBN-VIFPVBQESA-N 0 0 197.234 1.255 50 0 ADAARN Cc1cccc(C(=O)NCC2CC2)n1 32909838 343103930 /nfs/dbraw/zinc/10/39/30/343103930.db2.gz UPVHQYWTVCJKHI-UHFFFAOYSA-N 0 0 190.246 1.530 50 0 ADAARN CCc1nc(-c2cccc(N)c2)no1 32918075 343103966 /nfs/dbraw/zinc/10/39/66/343103966.db2.gz CCCJFRBTBUSWBP-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 ADAARN Cc1cc(C)nc(N2CCC2)n1 32908956 343103996 /nfs/dbraw/zinc/10/39/96/343103996.db2.gz YNUYURLVWYMLSK-UHFFFAOYSA-N 0 0 163.224 1.304 50 0 ADAARN Cc1ccc(SCC(N)=O)cc1C 32954462 343104241 /nfs/dbraw/zinc/10/42/41/343104241.db2.gz NWNWZHKPFONPQV-UHFFFAOYSA-N 0 0 195.287 1.881 50 0 ADAARN Cc1ccsc1C(=O)NC1CC1 33026997 343104245 /nfs/dbraw/zinc/10/42/45/343104245.db2.gz YUKKSNOVLOTFKU-UHFFFAOYSA-N 0 0 181.260 1.949 50 0 ADAARN CCCC(=O)Nc1ccc(OC)nc1 32958574 343104246 /nfs/dbraw/zinc/10/42/46/343104246.db2.gz TUVFYSXFEDKCIM-UHFFFAOYSA-N 0 0 194.234 1.829 50 0 ADAARN CNC(=O)c1[nH]c(C)c(C(C)=O)c1C 33026342 343104251 /nfs/dbraw/zinc/10/42/51/343104251.db2.gz UXYNJKNKJJNWOW-UHFFFAOYSA-N 0 0 194.234 1.194 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)NCc1ccccc1 32975555 343104254 /nfs/dbraw/zinc/10/42/54/343104254.db2.gz DBMVYOYQBDNAID-ONGXEEELSA-N 0 0 189.258 1.959 50 0 ADAARN CN(C)C(=O)COc1ccccc1F 32942926 343104255 /nfs/dbraw/zinc/10/42/55/343104255.db2.gz WQRTWAFHKUHEQH-UHFFFAOYSA-N 0 0 197.209 1.293 50 0 ADAARN CN(C)C(=O)Cc1ccccc1F 33026295 343104256 /nfs/dbraw/zinc/10/42/56/343104256.db2.gz PGYCBMSLTFLKQK-UHFFFAOYSA-N 0 0 181.210 1.456 50 0 ADAARN Cc1cc(C(N)=O)c(C)n1C(C)C 33029049 343104264 /nfs/dbraw/zinc/10/42/64/343104264.db2.gz OXRCMVTWQHVLQS-UHFFFAOYSA-N 0 0 180.251 1.785 50 0 ADAARN CNC(=O)c1ccc2ccccc2n1 33026345 343104265 /nfs/dbraw/zinc/10/42/65/343104265.db2.gz LUDPCCYFEZXZLI-UHFFFAOYSA-N 0 0 186.214 1.594 50 0 ADAARN Cc1ccc(/C=C\C(N)=O)cc1 33329318 343104266 /nfs/dbraw/zinc/10/42/66/343104266.db2.gz JSFIMWWDJRWMHJ-SREVYHEPSA-N 0 0 161.204 1.494 50 0 ADAARN Cc1ccc(CN(C)C(=O)C2CC2)o1 33024033 343104267 /nfs/dbraw/zinc/10/42/67/343104267.db2.gz KQJJLUQTQPGIGY-UHFFFAOYSA-N 0 0 193.246 1.956 50 0 ADAARN CNC(=O)c1ccc2ncsc2c1 33026339 343104271 /nfs/dbraw/zinc/10/42/71/343104271.db2.gz KSBMLBBPMOTYRO-UHFFFAOYSA-N 0 0 192.243 1.656 50 0 ADAARN CN(Cc1ccco1)c1ncccn1 33012155 343104272 /nfs/dbraw/zinc/10/42/72/343104272.db2.gz JYDXEMLSECNQQX-UHFFFAOYSA-N 0 0 189.218 1.706 50 0 ADAARN CCc1cc(C(=O)NC)sc1C 33026331 343104273 /nfs/dbraw/zinc/10/42/73/343104273.db2.gz SDIRTDRVXLLFAL-UHFFFAOYSA-N 0 0 183.276 1.979 50 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182.263 1.619 50 0 ADAARN COC(=O)c1cccnc1C(C)=O 34199183 343113268 /nfs/dbraw/zinc/11/32/68/343113268.db2.gz XZERJBSDTDTJCH-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 in-vitro ADAARN CCOC(=O)CC1CCC(O)CC1 34206846 343113561 /nfs/dbraw/zinc/11/35/61/343113561.db2.gz BPAISSGMOOLICG-UHFFFAOYSA-N 0 0 186.251 1.491 50 0 in-vitro ADAARN C[NH+](C)CCCCCC(=O)[O-] 34214793 343113587 /nfs/dbraw/zinc/11/35/87/343113587.db2.gz SWCSXNZBAVHUMT-UHFFFAOYSA-N 0 0 159.229 1.193 50 0 ADAARN [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1c1ccccc1 34216581 343113596 /nfs/dbraw/zinc/11/35/96/343113596.db2.gz MXJLYKPJPQKBSX-AEJSXWLSSA-N 0 0 191.230 1.202 50 0 ADAARN Cc1cc(C)c(C=O)cn1 34241192 343114429 /nfs/dbraw/zinc/11/44/29/343114429.db2.gz NXNMBOWNWKPVGP-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+][C@H]2CCCC[C@@H]2C1 34253856 343114871 /nfs/dbraw/zinc/11/48/71/343114871.db2.gz QTEVAKSTUJYKSC-VGMNWLOBSA-N 0 0 183.251 1.239 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCCC[C@@H]2C1 34253855 343114873 /nfs/dbraw/zinc/11/48/73/343114873.db2.gz QTEVAKSTUJYKSC-HRDYMLBCSA-N 0 0 183.251 1.239 50 0 ADAARN CC(C)[C@H]1NC(=O)[C@@H]1C(C)C 34263207 343114878 /nfs/dbraw/zinc/11/48/78/343114878.db2.gz XJFQQFGNDCJIHV-HTQZYQBOSA-N 0 0 155.241 1.413 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+][C@H]2CCCC[C@H]2C1 34253853 343114890 /nfs/dbraw/zinc/11/48/90/343114890.db2.gz QTEVAKSTUJYKSC-CIUDSAMLSA-N 0 0 183.251 1.239 50 0 ADAARN CC(C)[C@@H]1NC(=O)[C@@H]1C(C)C 34263205 343114910 /nfs/dbraw/zinc/11/49/10/343114910.db2.gz XJFQQFGNDCJIHV-SFYZADRCSA-N 0 0 155.241 1.413 50 0 ADAARN CCCCC[C@@H](N)C(=O)OC 34260376 343114926 /nfs/dbraw/zinc/11/49/26/343114926.db2.gz NXLWJLAACOWDMK-SSDOTTSWSA-N 0 0 159.229 1.067 50 0 in-vitro ADAARN C[C@H](O)c1nccs1 34060363 343109331 /nfs/dbraw/zinc/10/93/31/343109331.db2.gz YTYLXXDUJXUJJJ-BYPYZUCNSA-N 0 0 129.184 1.196 50 0 in-vitro ADAARN CC1(C)CC(=O)Nc2cc(N)ccc21 34303929 343116058 /nfs/dbraw/zinc/11/60/58/343116058.db2.gz RIQQQURDBNJWQT-UHFFFAOYSA-N 0 0 190.246 1.889 50 0 ADAARN Cc1c(N)noc1C(C)(C)C 34301566 343116083 /nfs/dbraw/zinc/11/60/83/343116083.db2.gz RLIMGYSPDXCPNA-UHFFFAOYSA-N 0 0 154.213 1.863 50 0 in-vitro ADAARN Nc1nc(NC2CCCCC2)n[nH]1 34317370 343116382 /nfs/dbraw/zinc/11/63/82/343116382.db2.gz SXFVDYFLFNDXKC-UHFFFAOYSA-N 0 0 181.243 1.132 50 0 ADAARN C[C@H]1NC(Cc2ccccc2)=NO1 34413724 343118860 /nfs/dbraw/zinc/11/88/60/343118860.db2.gz XOVDKWYUYAJVRS-QMMMGPOBSA-N 0 0 176.219 1.508 50 0 in-vitro ADAARN CC(C)c1nc(CO)co1 34448280 343119404 /nfs/dbraw/zinc/11/94/04/343119404.db2.gz NCXGFKHNRCWGFO-UHFFFAOYSA-N 0 0 141.170 1.290 50 0 in-vitro ADAARN C[S@](=O)c1nc2cccnc2s1 34439765 343119410 /nfs/dbraw/zinc/11/94/10/343119410.db2.gz GRDKVKRPSCUXJS-GFCCVEGCSA-N 0 0 198.272 1.429 50 0 ADAARN CC(C)[C@@H]1C(=O)N[C@@H]1C(C)C 34263208 343114955 /nfs/dbraw/zinc/11/49/55/343114955.db2.gz XJFQQFGNDCJIHV-JGVFFNPUSA-N 0 0 155.241 1.413 50 0 ADAARN CC(C)[C@@H]1NC(=O)[C@H]1C(C)C 34263206 343114956 /nfs/dbraw/zinc/11/49/56/343114956.db2.gz XJFQQFGNDCJIHV-YUMQZZPRSA-N 0 0 155.241 1.413 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+][C@@H]2CCCC[C@H]2C1 34253851 343114957 /nfs/dbraw/zinc/11/49/57/343114957.db2.gz QTEVAKSTUJYKSC-XHNCKOQMSA-N 0 0 183.251 1.239 50 0 ADAARN CC[S@](=O)c1ccc(F)cc1 34265326 343114972 /nfs/dbraw/zinc/11/49/72/343114972.db2.gz HMNZWRINAXKQRI-LLVKDONJSA-N 0 0 172.224 1.953 50 0 ADAARN CC[S@@](=O)c1ccc(F)cc1 34265325 343114984 /nfs/dbraw/zinc/11/49/84/343114984.db2.gz HMNZWRINAXKQRI-NSHDSACASA-N 0 0 172.224 1.953 50 0 ADAARN Cc1csc([C@@H](C)O)n1 34558166 343121748 /nfs/dbraw/zinc/12/17/48/343121748.db2.gz XEBMDTWLAKFJLF-RXMQYKEDSA-N 0 0 143.211 1.505 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H](C)NC1=O 34559393 343121756 /nfs/dbraw/zinc/12/17/56/343121756.db2.gz WWUOGQCCSLVOSB-NKWVEPMBSA-N 0 0 141.214 1.311 50 0 in-vitro ADAARN CC(C)[C@H]1COC(c2ccccn2)=N1 34589773 343122926 /nfs/dbraw/zinc/12/29/26/343122926.db2.gz OAQJLSASJWIYMU-SNVBAGLBSA-N 0 0 190.246 1.883 50 0 ADAARN Cc1ccc(CCO)o1 34621570 343123748 /nfs/dbraw/zinc/12/37/48/343123748.db2.gz 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343121741 /nfs/dbraw/zinc/12/17/41/343121741.db2.gz ZFZDWMXUMXACHS-KVJUNOMYSA-N 0 0 196.290 1.269 50 0 ADAARN Cc1ccc(-c2ncc[nH]2)cc1N 35635944 343135004 /nfs/dbraw/zinc/13/50/04/343135004.db2.gz NYAINBAPCOOXTC-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1cc(N)n(CC(F)(F)F)n1 35655566 343135990 /nfs/dbraw/zinc/13/59/90/343135990.db2.gz YKSZZXJPTNRVQM-UHFFFAOYSA-N 0 0 179.145 1.336 50 0 ADAARN CCn1cc([C@H](O)C(F)F)c(C)n1 35655621 343135995 /nfs/dbraw/zinc/13/59/95/343135995.db2.gz RQSXPYHWNKCNAG-ZETCQYMHSA-N 0 0 190.193 1.510 50 0 ADAARN C[C@@]1(c2ccccc2)CNC(=O)N1 35653675 343135996 /nfs/dbraw/zinc/13/59/96/343135996.db2.gz GPSGRRNYZJYVQT-JTQLQIEISA-N 0 0 176.219 1.215 50 0 in-vitro ADAARN Cc1cn(Cc2ccccc2)nc1N 35655703 343136152 /nfs/dbraw/zinc/13/61/52/343136152.db2.gz DUEGSZUKVOJROP-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 ADAARN Cc1cc(=O)[nH]c2onc(C)c12 35655642 343136302 /nfs/dbraw/zinc/13/63/02/343136302.db2.gz LYRXCWXCVPKNKC-UHFFFAOYSA-N 0 0 164.164 1.133 50 0 ADAARN C[C@H](O)CNC(=O)CCC1CCCC1 35107479 343128208 /nfs/dbraw/zinc/12/82/08/343128208.db2.gz JUUHKQOOGAYLHB-VIFPVBQESA-N 0 0 199.294 1.454 50 0 ADAARN C[C@H](CO)NC(=O)CCC1CCCC1 35204572 343129992 /nfs/dbraw/zinc/12/99/92/343129992.db2.gz AYQLYWOIKMGGLC-SECBINFHSA-N 0 0 199.294 1.454 50 0 ADAARN Cc1nc(NCc2ccc(C)o2)n[nH]1 35287279 343131784 /nfs/dbraw/zinc/13/17/84/343131784.db2.gz SGWNUDWSCIQSBT-UHFFFAOYSA-N 0 0 192.222 1.627 50 0 ADAARN C[N@H+](CCc1ccccc1)CC(=O)[O-] 35304233 343131923 /nfs/dbraw/zinc/13/19/23/343131923.db2.gz OHJCOAFODVIMEH-UHFFFAOYSA-N 0 0 193.246 1.246 50 0 ADAARN CCc1nc(C)c(CC)c(=O)[nH]1 35287812 343131940 /nfs/dbraw/zinc/13/19/40/343131940.db2.gz ORDIWEWTRLJCGE-UHFFFAOYSA-N 0 0 166.224 1.203 50 0 ADAARN CC(C)OC(=O)c1ccc(O)c(N)c1 36225092 343141724 /nfs/dbraw/zinc/14/17/24/343141724.db2.gz AEYYVUVUYQBNSX-UHFFFAOYSA-N 0 0 195.218 1.540 50 0 ADAARN CC[C@@H]1Oc2ccc(O)cc2NC1=O 36259741 343142869 /nfs/dbraw/zinc/14/28/69/343142869.db2.gz ZKURRPDCEGEFDT-QMMMGPOBSA-N 0 0 193.202 1.502 50 0 ADAARN CCC(=O)c1ccc(O)c(N)c1 36262897 343142880 /nfs/dbraw/zinc/14/28/80/343142880.db2.gz FPAAOAIXKHUNRT-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 ADAARN C=CC(=O)N(C)Cc1ccncc1 36335009 343144523 /nfs/dbraw/zinc/14/45/23/343144523.db2.gz KHCVMLJHFTYTJZ-UHFFFAOYSA-N 0 0 176.219 1.226 50 0 ADAARN CCn1cc(NCC(C)C)cn1 35780882 343139394 /nfs/dbraw/zinc/13/93/94/343139394.db2.gz JODFVYOJJDTCOS-UHFFFAOYSA-N 0 0 167.256 1.971 50 0 ADAARN Cc1nc(N)nc2cccc(F)c12 36458991 343145876 /nfs/dbraw/zinc/14/58/76/343145876.db2.gz YZZDPIVYWWLDNA-UHFFFAOYSA-N 0 0 177.182 1.660 50 0 ADAARN Cc1c(-c2ccccc2)c(=O)c1=O 36466521 343146403 /nfs/dbraw/zinc/14/64/03/343146403.db2.gz YOIYXYKBWMMKPY-UHFFFAOYSA-N 0 0 172.183 1.258 50 0 ADAARN Cc1ccc(Cc2nnc(N)o2)cc1 36657552 343146920 /nfs/dbraw/zinc/14/69/20/343146920.db2.gz ZTXKJBOGRBCZLO-UHFFFAOYSA-N 0 0 189.218 1.551 50 0 in-vitro ADAARN Cc1nnc2cc(Cl)ncn12 36903828 343154040 /nfs/dbraw/zinc/15/40/40/343154040.db2.gz XJWSLWOAOAPLRC-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN CC(C)NCC(F)F 36947893 343155819 /nfs/dbraw/zinc/15/58/19/343155819.db2.gz NPDLHGCLVACEGC-UHFFFAOYSA-N 0 0 123.146 1.250 50 0 in-vitro ADAARN Cc1nc(C2CCC2)n[nH]1 36960681 343156439 /nfs/dbraw/zinc/15/64/39/343156439.db2.gz BCNYKEUFEDCKSW-UHFFFAOYSA-N 0 0 137.186 1.381 50 0 ADAARN CCn1cnc(Cl)c1C=O 36379495 343144548 /nfs/dbraw/zinc/14/45/48/343144548.db2.gz FMKPOSZJMVKQCA-UHFFFAOYSA-N 0 0 158.588 1.369 50 0 in-vitro ADAARN Cc1[nH][nH]c2cc(=O)ccc1-2 36377918 343144549 /nfs/dbraw/zinc/14/45/49/343144549.db2.gz WTNPPQUZRFSUQF-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN CC[C@H](O)C1CC1 37465546 343169614 /nfs/dbraw/zinc/16/96/14/343169614.db2.gz ZVTCOQDWIJYYSQ-LURJTMIESA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CCc1nc(C=O)cs1 37974022 343182929 /nfs/dbraw/zinc/18/29/29/343182929.db2.gz SQSRIAZDTHFIKL-UHFFFAOYSA-N 0 0 141.195 1.518 50 0 in-vitro ADAARN Cc1[nH]nc2ncc(C=O)cc12 38342026 343187316 /nfs/dbraw/zinc/18/73/16/343187316.db2.gz YMYSKVUFMABIMB-UHFFFAOYSA-N 0 0 161.164 1.079 50 0 in-vitro ADAARN CCc1c[nH]c(C)n1 38350002 343187778 /nfs/dbraw/zinc/18/77/78/343187778.db2.gz RIAHASMJDOMQER-UHFFFAOYSA-N 0 0 110.160 1.281 50 0 ADAARN CC(C)(C)OC(=O)C1=CCOC1 38363129 343187799 /nfs/dbraw/zinc/18/77/99/343187799.db2.gz SEBXANQHCVSIRF-UHFFFAOYSA-N 0 0 170.208 1.285 50 0 ADAARN Cc1nc(Br)ccc1O 38350582 343187842 /nfs/dbraw/zinc/18/78/42/343187842.db2.gz NZEZVKXETZALTH-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN CCc1nc2ncccc2o1 38415791 343188350 /nfs/dbraw/zinc/18/83/50/343188350.db2.gz MJJNKEZINFMDHB-UHFFFAOYSA-N 0 0 148.165 1.785 50 0 in-vitro ADAARN CC1(C)CC(Cl)=NO1 38212561 343185711 /nfs/dbraw/zinc/18/57/11/343185711.db2.gz YMCWJQIZJIKFHO-UHFFFAOYSA-N 0 0 133.578 1.738 50 0 ADAARN CC(C)c1cc(CO)[nH]n1 38220197 343185736 /nfs/dbraw/zinc/18/57/36/343185736.db2.gz UYBQFAYMQULYJO-UHFFFAOYSA-N 0 0 140.186 1.025 50 0 ADAARN Cc1cc(CO)cnc1Cl 38246827 343186061 /nfs/dbraw/zinc/18/60/61/343186061.db2.gz UVGILPAOAYLZIQ-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN CCOC(=O)C1=CC=CCC1 38233994 343186085 /nfs/dbraw/zinc/18/60/85/343186085.db2.gz CWXMXSNBCWFLOY-UHFFFAOYSA-N 0 0 152.193 1.826 50 0 ADAARN Cc1c(N)cccc1N(C)C 38292468 343186525 /nfs/dbraw/zinc/18/65/25/343186525.db2.gz QYPPUFQYPQBDPR-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 in-vitro ADAARN Cc1cccc(C(=O)CN)c1 38880291 343191535 /nfs/dbraw/zinc/19/15/35/343191535.db2.gz OCHREGYEOMPRIT-UHFFFAOYSA-N 0 0 149.193 1.136 50 0 ADAARN Cc1cc2c(n1C)CCCC2=O 38973131 343192675 /nfs/dbraw/zinc/19/26/75/343192675.db2.gz FIPFCYAIMHXQSX-UHFFFAOYSA-N 0 0 163.220 1.853 50 0 ADAARN CCc1cccc(C=O)n1 38995503 343192676 /nfs/dbraw/zinc/19/26/76/343192676.db2.gz ZTWDMEWZCFVRQN-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 ADAARN C[C@H]([NH3+])CCC[C@@H](C)C(=O)[O-] 39039235 343193420 /nfs/dbraw/zinc/19/34/20/343193420.db2.gz ATSLSWOIVSIEJW-RQJHMYQMSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CN1CCc2cc(O)ccc2C1=O 39038662 343193422 /nfs/dbraw/zinc/19/34/22/343193422.db2.gz FDHLLTYAKGOFLY-UHFFFAOYSA-N 0 0 177.203 1.020 50 0 ADAARN Cc1nc(F)cc(F)n1 39053517 343194540 /nfs/dbraw/zinc/19/45/40/343194540.db2.gz ALVMGJVBZPATCW-UHFFFAOYSA-N 0 0 130.097 1.063 50 0 in-vitro ADAARN Cc1cc(C=O)c(O)cc1F 39059565 343195104 /nfs/dbraw/zinc/19/51/04/343195104.db2.gz OFKAHFDRPJPNOH-UHFFFAOYSA-N 0 0 154.140 1.652 50 0 ADAARN CCc1csc(C=O)n1 39060834 343195116 /nfs/dbraw/zinc/19/51/16/343195116.db2.gz JDGBKOBUBCHSGF-UHFFFAOYSA-N 0 0 141.195 1.518 50 0 ADAARN Cc1ccc2nccnc2n1 38809954 343190606 /nfs/dbraw/zinc/19/06/06/343190606.db2.gz YYNMTNKYXHARBB-UHFFFAOYSA-N 0 0 145.165 1.333 50 0 ADAARN CC(C)c1nsc(CO)n1 39103534 343198631 /nfs/dbraw/zinc/19/86/31/343198631.db2.gz FZEQFDKOVBEFJR-UHFFFAOYSA-N 0 0 158.226 1.154 50 0 in-vitro ADAARN CCn1ccc(C=O)c1 39073643 343196297 /nfs/dbraw/zinc/19/62/97/343196297.db2.gz GGXYAXMVAZMDBE-UHFFFAOYSA-N 0 0 123.155 1.321 50 0 in-vitro ADAARN Cc1cc([C@H](C)O)no1 39068260 343196345 /nfs/dbraw/zinc/19/63/45/343196345.db2.gz BRPQABWKQYZYQC-YFKPBYRVSA-N 0 0 127.143 1.036 50 0 in-vitro ADAARN Cc1nc(N)sc1F 39134464 343203802 /nfs/dbraw/zinc/20/38/02/343203802.db2.gz QBDZOLWTYRZKBV-UHFFFAOYSA-N 0 0 132.163 1.173 50 0 in-vitro ADAARN CC(=O)CCc1nccs1 39134507 343203825 /nfs/dbraw/zinc/20/38/25/343203825.db2.gz LLEUSJWJPIGVOJ-UHFFFAOYSA-N 0 0 155.222 1.665 50 0 ADAARN CCc1csc(NC)n1 39134834 343203831 /nfs/dbraw/zinc/20/38/31/343203831.db2.gz LYVTWNICXBLSKJ-UHFFFAOYSA-N 0 0 142.227 1.747 50 0 ADAARN CCc1ncc(C=O)s1 39134598 343203858 /nfs/dbraw/zinc/20/38/58/343203858.db2.gz TVIVXJHUFQPZPT-UHFFFAOYSA-N 0 0 141.195 1.518 50 0 in-vitro ADAARN Cc1ncsc1N 39134880 343204210 /nfs/dbraw/zinc/20/42/10/343204210.db2.gz IQHFLJOHGQJKFL-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN Cc1ccncc1C(=O)NC(C)(C)C 39168880 343205105 /nfs/dbraw/zinc/20/51/05/343205105.db2.gz PQBJLAAAENJQRG-UHFFFAOYSA-N 0 0 192.262 1.918 50 0 ADAARN Cc1c(Cl)nn2cnnc2c1C 39190382 343205630 /nfs/dbraw/zinc/20/56/30/343205630.db2.gz YQICVQYDFXLZIU-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 ADAARN Cc1[nH]c(=O)c(Cl)cc1Cl 39194300 343205721 /nfs/dbraw/zinc/20/57/21/343205721.db2.gz ITYIUDYAPKMQER-UHFFFAOYSA-N 0 0 178.018 1.990 50 0 in-vitro ADAARN Cc1nccc2cc[nH]c12 39205391 343206120 /nfs/dbraw/zinc/20/61/20/343206120.db2.gz VJGXVQYLRZDTLP-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1ccc2c(c1)NCCC2=O 39205956 343206134 /nfs/dbraw/zinc/20/61/34/343206134.db2.gz VQWWRJNHWRYMLD-UHFFFAOYSA-N 0 0 161.204 1.993 50 0 in-vitro ADAARN Cc1cn2cccnc2n1 39207240 343206139 /nfs/dbraw/zinc/20/61/39/343206139.db2.gz RSRQBWXGHCRSPD-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 ADAARN Cc1ccc2c(c1)CC[C@@H]2O 39208871 343206147 /nfs/dbraw/zinc/20/61/47/343206147.db2.gz LFEMDSQMJJGXAK-JTQLQIEISA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN Cc1ccc2c(c1)CC[C@H]2O 39208872 343206156 /nfs/dbraw/zinc/20/61/56/343206156.db2.gz LFEMDSQMJJGXAK-SNVBAGLBSA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN CNC(=O)c1cc2ccccc2n1C 39204584 343206174 /nfs/dbraw/zinc/20/61/74/343206174.db2.gz MIEPSGVCFRDTDU-UHFFFAOYSA-N 0 0 188.230 1.538 50 0 ADAARN Cc1cc(N)nnc1Cl 39212994 343206394 /nfs/dbraw/zinc/20/63/94/343206394.db2.gz UWDLNRUFHRYMSE-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1nc2ccnn2c(Cl)c1C 39214636 343206453 /nfs/dbraw/zinc/20/64/53/343206453.db2.gz LGJKMBCWZLRACP-UHFFFAOYSA-N 0 0 181.626 2.000 50 0 ADAARN Cc1cnc2c(c1)CCC[C@@H]2O 39213571 343206510 /nfs/dbraw/zinc/20/65/10/343206510.db2.gz IFBPXUKVACXFAS-VIFPVBQESA-N 0 0 163.220 1.760 50 0 ADAARN CCc1sc(N)nc1C 39276598 343209796 /nfs/dbraw/zinc/20/97/96/343209796.db2.gz FHHIPSIIRBMAFM-UHFFFAOYSA-N 0 0 142.227 1.596 50 0 in-vitro ADAARN CCc1ccc(N)c(N)c1 39215837 343206529 /nfs/dbraw/zinc/20/65/29/343206529.db2.gz ROJMDQBRKBPHIU-UHFFFAOYSA-N 0 0 136.198 1.413 50 0 in-vitro ADAARN Cc1cc(=O)n2cc(Cl)ccc2n1 39215564 343206534 /nfs/dbraw/zinc/20/65/34/343206534.db2.gz OSWYVXPMSSVDOW-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 ADAARN CN1C(=O)c2cccc(F)c2C1=O 39216160 343206540 /nfs/dbraw/zinc/20/65/40/343206540.db2.gz VUAIIYBBJUDJFA-UHFFFAOYSA-N 0 0 179.150 1.052 50 0 in-vitro ADAARN C[C@H]1C(=O)NC[C@@H]1c1ccccc1 39223089 343206817 /nfs/dbraw/zinc/20/68/17/343206817.db2.gz YRVIJUAJJQDMCG-SCZZXKLOSA-N 0 0 175.231 1.536 50 0 in-vitro ADAARN CC1=CCC[C@@H]1O 39235466 343207169 /nfs/dbraw/zinc/20/71/69/343207169.db2.gz TXPJSTNMZHBTRF-LURJTMIESA-N 0 0 98.145 1.087 50 0 ADAARN Cc1cccc2ccc[n+]([O-])c12 39236397 343207528 /nfs/dbraw/zinc/20/75/28/343207528.db2.gz PIOGDSHYODXWAK-UHFFFAOYSA-N 0 0 159.188 1.782 50 0 ADAARN Cc1c(F)c(N)nc(F)c1F 39239287 343207548 /nfs/dbraw/zinc/20/75/48/343207548.db2.gz KKEUEZSKEAHFPG-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 in-vitro ADAARN Cc1ncc(Br)c(C)n1 39236613 343207550 /nfs/dbraw/zinc/20/75/50/343207550.db2.gz UITPCPFEEVHRRJ-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 in-vitro ADAARN Cc1ccc2oc(=S)nc-2[nH]1 39261177 343208950 /nfs/dbraw/zinc/20/89/50/343208950.db2.gz MGXUVVBOGPSKRQ-UHFFFAOYSA-N 0 0 166.205 1.820 50 0 in-vitro ADAARN CCCNC(=O)OCC(F)(F)F 39946530 343214438 /nfs/dbraw/zinc/21/44/38/343214438.db2.gz BFYOBCWOAKHJOV-UHFFFAOYSA-N 0 0 185.145 1.685 50 0 ADAARN CC[C@H](C)NC(=O)CC[C@@H]1CCCO1 40073308 343214689 /nfs/dbraw/zinc/21/46/89/343214689.db2.gz MURIIPWACIXBQE-UWVGGRQHSA-N 0 0 199.294 1.860 50 0 ADAARN Cc1cnc2[nH]cc(C=O)c2c1 39961353 343214704 /nfs/dbraw/zinc/21/47/04/343214704.db2.gz AWKPQZFWCIMWEH-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN CNC(=O)[C@@H](C)SC1CCCC1 39982333 343214706 /nfs/dbraw/zinc/21/47/06/343214706.db2.gz SVTAPFAXUCZPAY-SSDOTTSWSA-N 0 0 187.308 1.797 50 0 ADAARN Cc1cn(-c2ccccc2)nc1N 39311339 343210459 /nfs/dbraw/zinc/21/04/59/343210459.db2.gz VKJMGEGMWDCHPA-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN CCc1ccc(C(=O)OC)cc1N 39642348 343213778 /nfs/dbraw/zinc/21/37/78/343213778.db2.gz ADYSZCGUXDZDGN-UHFFFAOYSA-N 0 0 179.219 1.618 50 0 ADAARN Cc1ccc(CCNC(=O)C2CC2)o1 40090933 343215223 /nfs/dbraw/zinc/21/52/23/343215223.db2.gz URXSYTNLBRIRSK-UHFFFAOYSA-N 0 0 193.246 1.657 50 0 ADAARN Cc1cccc2c1NCCC2=O 40449067 343218645 /nfs/dbraw/zinc/21/86/45/343218645.db2.gz VZLHOBQCHKAIOM-UHFFFAOYSA-N 0 0 161.204 1.993 50 0 in-vitro ADAARN CN(C)c1ccc(C=O)c(Cl)n1 40566668 343220101 /nfs/dbraw/zinc/22/01/01/343220101.db2.gz WVXSYLMEMVHULX-UHFFFAOYSA-N 0 0 184.626 1.614 50 0 in-vitro ADAARN CN(CCNc1ccccc1)C(N)=O 40544908 343220149 /nfs/dbraw/zinc/22/01/49/343220149.db2.gz WKYOZLXQOGZMEC-UHFFFAOYSA-N 0 0 193.250 1.109 50 0 ADAARN Cc1cc(CN2CCO[C@H](C)C2)on1 40024336 343214712 /nfs/dbraw/zinc/21/47/12/343214712.db2.gz KBZRGFODFCMXCI-SECBINFHSA-N 0 0 196.250 1.204 50 0 ADAARN CNC(=O)[C@@H](C)Sc1ccccn1 39982348 343214953 /nfs/dbraw/zinc/21/49/53/343214953.db2.gz XAPXFFNYHCOLTI-SSDOTTSWSA-N 0 0 196.275 1.308 50 0 ADAARN Cc1ncsc1C(=O)N(C)C 40107475 343215221 /nfs/dbraw/zinc/21/52/21/343215221.db2.gz MNNPMHDGNCQCIW-UHFFFAOYSA-N 0 0 170.237 1.153 50 0 ADAARN Cc1cc(NCC(F)(F)F)ncn1 40727058 343222470 /nfs/dbraw/zinc/22/24/70/343222470.db2.gz SRCCBXVNTAIDJI-UHFFFAOYSA-N 0 0 191.156 1.759 50 0 ADAARN CNC(=O)c1cc2sccc2n1C 40786183 343223229 /nfs/dbraw/zinc/22/32/29/343223229.db2.gz GFEUUMWVATWUAP-UHFFFAOYSA-N 0 0 194.259 1.599 50 0 ADAARN CCn1nc(C)cc1C(=O)NC1CC1 40770537 343223246 /nfs/dbraw/zinc/22/32/46/343223246.db2.gz NDRKHVBNILNSRB-UHFFFAOYSA-N 0 0 193.250 1.104 50 0 ADAARN Cc1c(N)cccc1C[S@](C)=O 40972220 343225325 /nfs/dbraw/zinc/22/53/25/343225325.db2.gz UCHVPBMDDDXCOS-GFCCVEGCSA-N 0 0 183.276 1.456 50 0 in-vitro ADAARN Cc1c(N)cccc1C[S@@](C)=O 40972221 343225345 /nfs/dbraw/zinc/22/53/45/343225345.db2.gz UCHVPBMDDDXCOS-LBPRGKRZSA-N 0 0 183.276 1.456 50 0 in-vitro ADAARN CCc1ccc2c(c1)[C@H](N)C(=O)N2C 42105602 343237577 /nfs/dbraw/zinc/23/75/77/343237577.db2.gz RDMDXEIVHDAYNQ-JTQLQIEISA-N 0 0 190.246 1.225 50 0 in-vitro ADAARN Cc1cc(C)c2c(c1)NC(=O)[C@H]2O 42041270 343237608 /nfs/dbraw/zinc/23/76/08/343237608.db2.gz KMDLIUISQZWPFI-VIFPVBQESA-N 0 0 177.203 1.289 50 0 ADAARN CC[S@@](=O)c1ccccc1N 42295339 343239549 /nfs/dbraw/zinc/23/95/49/343239549.db2.gz XITROMZTFGRJFN-NSHDSACASA-N 0 0 169.249 1.396 50 0 in-vitro ADAARN Cc1csc(-c2nnc(N)o2)c1 42379493 343241226 /nfs/dbraw/zinc/24/12/26/343241226.db2.gz DXAHJELNLDTMBP-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 in-vitro ADAARN Cc1c[nH]c(-c2cccc(N)c2)n1 42414883 343241733 /nfs/dbraw/zinc/24/17/33/343241733.db2.gz OHWFJXPJXBWLRS-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN C[N@@H+]1CC[C@@H](n2cccc2C(=O)[O-])C1 42548842 343246085 /nfs/dbraw/zinc/24/60/85/343246085.db2.gz ZCRMWHQZYMAOPH-MRVPVSSYSA-N 0 0 194.234 1.063 50 0 ADAARN Cc1ccc(S(C)(=O)=O)cc1F 42684525 343248305 /nfs/dbraw/zinc/24/83/05/343248305.db2.gz JVSGZPNRSFBICJ-UHFFFAOYSA-N 0 0 188.223 1.538 50 0 in-vitro ADAARN CC(C)[N@@H+]1CC[C@H](CC(=O)[O-])C1 42784361 343249654 /nfs/dbraw/zinc/24/96/54/343249654.db2.gz NOJHRCAUUATHBK-MRVPVSSYSA-N 0 0 171.240 1.191 50 0 ADAARN CC(C)[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 42784350 343249844 /nfs/dbraw/zinc/24/98/44/343249844.db2.gz LPSCOVATVMOUAT-VIFPVBQESA-N 0 0 185.267 1.582 50 0 in-vitro ADAARN CCC(=O)c1ncccc1C 43616260 343256989 /nfs/dbraw/zinc/25/69/89/343256989.db2.gz DBAMXXXFQSQXMV-UHFFFAOYSA-N 0 0 149.193 1.983 50 0 in-vitro ADAARN Cc1cccnc1[C@@H](C)O 43620291 343257002 /nfs/dbraw/zinc/25/70/02/343257002.db2.gz IOJACGZRBVGLNH-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 ADAARN CCC(C)(C)N[C@H](C)C(=O)OC 43625923 343257028 /nfs/dbraw/zinc/25/70/28/343257028.db2.gz MHZJHULSAARRNF-SSDOTTSWSA-N 0 0 173.256 1.326 50 0 ADAARN O[C@@H]1C=C[C@H]2C[C@H]2[C@@H]2C[C@H]12 43761967 343259374 /nfs/dbraw/zinc/25/93/74/343259374.db2.gz TVFFAGPEAJNUND-QKAWAISNSA-N 0 0 136.194 1.189 50 0 ADAARN Cc1nccn1-c1nccc(Cl)n1 44117935 343260330 /nfs/dbraw/zinc/26/03/30/343260330.db2.gz PQTSLDVBIWYMCZ-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN C[C@H](C(=O)[O-])[C@H]([NH3+])c1ccccc1 44139059 343261309 /nfs/dbraw/zinc/26/13/09/343261309.db2.gz OWJWPDFSPYKDDA-CBAPKCEASA-N 0 0 179.219 1.407 50 0 in-vitro ADAARN C[C@@]1(O)C2C3CC=CCC2C3[C@@]1(C)O 44143734 343261425 /nfs/dbraw/zinc/26/14/25/343261425.db2.gz VFOZYNUSFSSHGG-SKHQMIITSA-N 0 0 194.274 1.330 50 0 ADAARN Cc1nc(=O)[nH]c(C)c1Cl 44154634 343261428 /nfs/dbraw/zinc/26/14/28/343261428.db2.gz HQNDPBJMXXODGK-UHFFFAOYSA-N 0 0 158.588 1.040 50 0 ADAARN CC1(C)O[PH](=O)OC1(C)C 44143634 343261442 /nfs/dbraw/zinc/26/14/42/343261442.db2.gz QPONEGYFSLRCLJ-UHFFFAOYSA-N 0 0 164.141 1.980 50 0 in-vitro ADAARN Cc1cc(C)c([S@](N)=O)c(C)c1 44139408 343261445 /nfs/dbraw/zinc/26/14/45/343261445.db2.gz TYGCVPMEMBXPSM-LBPRGKRZSA-N 0 0 183.276 1.593 50 0 ADAARN COC(=O)CC[C@@H]1CC[C@H](C)[C@H]1O 44143797 343261453 /nfs/dbraw/zinc/26/14/53/343261453.db2.gz HJDFERCGOCSYFZ-OYNCUSHFSA-N 0 0 186.251 1.347 50 0 ADAARN COC(=O)CC[C@@H]1CC[C@@H](C)[C@H]1O 44143795 343261464 /nfs/dbraw/zinc/26/14/64/343261464.db2.gz HJDFERCGOCSYFZ-KHQFGBGNSA-N 0 0 186.251 1.347 50 0 ADAARN COC(=O)[C@H](C)C[C@H]1CC[C@H](C)C1=O 44143803 343261471 /nfs/dbraw/zinc/26/14/71/343261471.db2.gz QTUCPEGKNZGRAP-DJLDLDEBSA-N 0 0 198.262 1.801 50 0 ADAARN C[C@]12CC=CC[C@@]1(C)C(=O)NC2=O 43761805 343259581 /nfs/dbraw/zinc/25/95/81/343259581.db2.gz WZLRGFCBOZGAPN-AOOOYVTPSA-N 0 0 179.219 1.005 50 0 ADAARN Cc1nc(Cl)nc2c1CCC2 43827385 343260023 /nfs/dbraw/zinc/26/00/23/343260023.db2.gz NBDRJKOKVCELFL-UHFFFAOYSA-N 0 0 168.627 1.927 50 0 ADAARN CC(F)F 43860508 343260032 /nfs/dbraw/zinc/26/00/32/343260032.db2.gz NPNPZTNLOVBDOC-UHFFFAOYSA-N 0 0 66.050 1.271 50 0 ADAARN C[C@H](Cc1ccco1)NC(=O)C1CC1 44443786 343265346 /nfs/dbraw/zinc/26/53/46/343265346.db2.gz DOXVHBIBRZBHAG-MRVPVSSYSA-N 0 0 193.246 1.737 50 0 ADAARN Cc1noc(C)c1CC(=O)NC1CC1 44442916 343265348 /nfs/dbraw/zinc/26/53/48/343265348.db2.gz JYRKFDUTKJVXHX-UHFFFAOYSA-N 0 0 194.234 1.113 50 0 ADAARN CC12CCC(C(=O)C1)C(=O)C2 45072291 343271378 /nfs/dbraw/zinc/27/13/78/343271378.db2.gz MDSIHOJODTWKJS-UHFFFAOYSA-N 0 0 152.193 1.335 50 0 ADAARN Cc1cccc2[nH]c(=O)sc12 45237228 343271797 /nfs/dbraw/zinc/27/17/97/343271797.db2.gz CPCWRGPJUDZREC-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN Cc1[nH]c(=O)ccc1Cl 45787090 343272021 /nfs/dbraw/zinc/27/20/21/343272021.db2.gz KKBQGGMFFZSBLA-UHFFFAOYSA-N 0 0 143.573 1.337 50 0 in-vitro ADAARN Cc1[nH]c2cnccc2c1C=O 45328839 343272080 /nfs/dbraw/zinc/27/20/80/343272080.db2.gz SWSUONHHMXXYNL-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN Cc1nc2c(C)ccnc2[nH]1 45787030 343272193 /nfs/dbraw/zinc/27/21/93/343272193.db2.gz KLRKPOJJEMOZLD-UHFFFAOYSA-N 0 0 147.181 1.575 50 0 ADAARN CCc1[nH]nc2cc(C=O)ccc12 45796010 343272404 /nfs/dbraw/zinc/27/24/04/343272404.db2.gz ADZGDXVHKVKJAL-UHFFFAOYSA-N 0 0 174.203 1.938 50 0 ADAARN Cc1c(CNCC(F)F)cnn1C 47474240 343273128 /nfs/dbraw/zinc/27/31/28/343273128.db2.gz WMAZSYSYZDKARD-UHFFFAOYSA-N 0 0 189.209 1.083 50 0 ADAARN Cc1cc(N)ccc1C(=O)N(C)C 44748129 343269062 /nfs/dbraw/zinc/26/90/62/343269062.db2.gz DPYZPMBEYWHIDM-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN Cc1cc(C)c(-n2cnnc2)cc1N 44965578 343270174 /nfs/dbraw/zinc/27/01/74/343270174.db2.gz DYXRZMXDKSXNRX-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN CC1=C(C)[C@H]2OC(=O)O[C@@H]12 45070266 343270962 /nfs/dbraw/zinc/27/09/62/343270962.db2.gz OQMYKOVDKIETBE-OLQVQODUSA-N 0 0 140.138 1.240 50 0 ADAARN CC[C@]1(C)C=NN=C1C 45070232 343270971 /nfs/dbraw/zinc/27/09/71/343270971.db2.gz HZZSZZGBGFCJPG-SSDOTTSWSA-N 0 0 124.187 1.863 50 0 ADAARN CC1C=CC(CO)C=C1 45069489 343270985 /nfs/dbraw/zinc/27/09/85/343270985.db2.gz XCUSDPZXCSGPDQ-UHFFFAOYSA-N 0 0 124.183 1.357 50 0 ADAARN C[C@@]1(CO)CCCCC1=O 45070444 343270987 /nfs/dbraw/zinc/27/09/87/343270987.db2.gz DZDMVKOFZZKCSM-QMMMGPOBSA-N 0 0 142.198 1.128 50 0 ADAARN CC1=C(C)[C@@H]2OC(=O)O[C@@H]12 45070268 343270992 /nfs/dbraw/zinc/27/09/92/343270992.db2.gz OQMYKOVDKIETBE-WDSKDSINSA-N 0 0 140.138 1.240 50 0 ADAARN CC1(C)CCC(=O)[C@H]2O[C@H]2C1 45071137 343271341 /nfs/dbraw/zinc/27/13/41/343271341.db2.gz TXDAMPAYAKRLEZ-JGVFFNPUSA-N 0 0 154.209 1.533 50 0 ADAARN CC1(CC[C@H]2CCC(=O)C2)OCCO1 45071698 343271361 /nfs/dbraw/zinc/27/13/61/343271361.db2.gz KVAFYJDYGKFTGJ-SECBINFHSA-N 0 0 198.262 1.899 50 0 ADAARN CCc1nc(C(F)F)n[nH]1 48630786 343274964 /nfs/dbraw/zinc/27/49/64/343274964.db2.gz KDZKTFWNROPHKX-UHFFFAOYSA-N 0 0 147.128 1.305 50 0 in-vitro ADAARN Cc1nc(-c2ccc(C)c(N)c2)n[nH]1 48630556 343275042 /nfs/dbraw/zinc/27/50/42/343275042.db2.gz SWCMPQVMSNJSOE-UHFFFAOYSA-N 0 0 188.234 1.671 50 0 in-vitro ADAARN C[C@H]([NH2+][C@H](C)c1ccccc1)C(=O)[O-] 49353074 343275739 /nfs/dbraw/zinc/27/57/39/343275739.db2.gz BRRAMKXUBQCNIZ-BDAKNGLRSA-N 0 0 193.246 1.810 50 0 ADAARN Cc1[nH]nc(C=O)c1Br 49584961 343276192 /nfs/dbraw/zinc/27/61/92/343276192.db2.gz YZABISIVKAMWCV-UHFFFAOYSA-N 0 0 189.012 1.293 50 0 in-vitro ADAARN Cc1ccccc1-c1nonc1N 49805217 343276579 /nfs/dbraw/zinc/27/65/79/343276579.db2.gz DWWWZYSTWIXEAJ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cccc(-c2nonc2N)c1 49805218 343276623 /nfs/dbraw/zinc/27/66/23/343276623.db2.gz CUPNWUUGNXKRMY-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cccc(CCC(N)=O)c1 49933606 343277333 /nfs/dbraw/zinc/27/73/33/343277333.db2.gz DREWJJJCTCFEMR-UHFFFAOYSA-N 0 0 163.220 1.413 50 0 ADAARN CCc1ccc(CS(N)(=O)=O)cc1 49961888 343277364 /nfs/dbraw/zinc/27/73/64/343277364.db2.gz OROKGWLRAPYCDG-UHFFFAOYSA-N 0 0 199.275 1.038 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(N)cc1F 49840593 343277367 /nfs/dbraw/zinc/27/73/67/343277367.db2.gz YGAFUPNFKVHPOM-UHFFFAOYSA-N 0 0 182.198 1.110 50 0 ADAARN C[C@H](NCC(F)F)c1cnn(C)c1 47474213 343273268 /nfs/dbraw/zinc/27/32/68/343273268.db2.gz CZEODANSELVHHC-LURJTMIESA-N 0 0 189.209 1.336 50 0 ADAARN CCc1ncsc1N 50308038 343281067 /nfs/dbraw/zinc/28/10/67/343281067.db2.gz YTISIBIFDGLAOL-UHFFFAOYSA-N 0 0 128.200 1.288 50 0 in-vitro ADAARN C[C@H](CS(N)(=O)=O)c1ccccc1 50350615 343282112 /nfs/dbraw/zinc/28/21/12/343282112.db2.gz HXLOQIXEAPZOSG-MRVPVSSYSA-N 0 0 199.275 1.079 50 0 in-vitro ADAARN C[C@H](C1CCCCC1)S(N)(=O)=O 50350710 343282147 /nfs/dbraw/zinc/28/21/47/343282147.db2.gz FJTROUCOBVAGTO-SSDOTTSWSA-N 0 0 191.296 1.244 50 0 ADAARN C[C@]1(c2ccsc2)CC(=O)NC1=O 50339909 343282155 /nfs/dbraw/zinc/28/21/55/343282155.db2.gz HEVKOJSKGLAFLE-SECBINFHSA-N 0 0 195.243 1.052 50 0 in-vitro ADAARN CC[C@H](c1ccccc1)S(N)(=O)=O 50350388 343282160 /nfs/dbraw/zinc/28/21/60/343282160.db2.gz PMOTYADHFATPGX-SECBINFHSA-N 0 0 199.275 1.426 50 0 in-vitro ADAARN Cc1cc(-n2cncn2)ccc1C=O 50575419 343284706 /nfs/dbraw/zinc/28/47/06/343284706.db2.gz MJZUHMJFAQLMGK-UHFFFAOYSA-N 0 0 187.202 1.388 50 0 ADAARN Cc1cc(-n2cccn2)ccc1CO 50583657 343285012 /nfs/dbraw/zinc/28/50/12/343285012.db2.gz CUWOIZYXAVAGOI-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 ADAARN CCc1ccc([C@H](O)C(=O)OC)cc1 50974342 343287164 /nfs/dbraw/zinc/28/71/64/343287164.db2.gz YNSBTOBMCGPQIQ-JTQLQIEISA-N 0 0 194.230 1.455 50 0 ADAARN Cc1cnn(-c2ccnc(Cl)n2)c1 51850443 343294601 /nfs/dbraw/zinc/29/46/01/343294601.db2.gz NWEJHMRVUYJCBT-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1nccn1-c1ccnc(Cl)n1 51850440 343294654 /nfs/dbraw/zinc/29/46/54/343294654.db2.gz RQZNRBYJIXWZKG-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1cnn(CC2CCOCC2)c1N 52178665 343301709 /nfs/dbraw/zinc/30/17/09/343301709.db2.gz LFGZLAMTMXXTJK-UHFFFAOYSA-N 0 0 195.266 1.200 50 0 ADAARN Cc1ccn(-c2cc(CO)ccn2)n1 52885007 343311267 /nfs/dbraw/zinc/31/12/67/343311267.db2.gz XKKRXLNLROQQDS-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 in-vitro ADAARN Cc1ccn(-c2ccc(C=O)cc2)n1 52884522 343311380 /nfs/dbraw/zinc/31/13/80/343311380.db2.gz ILCHHKXIMMFZNI-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN C[C@H](O)Cc1ccncc1 53134175 343312887 /nfs/dbraw/zinc/31/28/87/343312887.db2.gz OIHJQFZKIPFYOD-ZETCQYMHSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@H](O)Cc1cccnc1 53130304 343312890 /nfs/dbraw/zinc/31/28/90/343312890.db2.gz ZZGYMHSITKCXJY-ZETCQYMHSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@H]1NCc2ccccc2NC1=O 53199360 343313282 /nfs/dbraw/zinc/31/32/82/343313282.db2.gz SBBGNRXYCGCZGA-SSDOTTSWSA-N 0 0 176.219 1.117 50 0 ADAARN Cc1ccc(C(=O)CN)cc1 53278233 343313861 /nfs/dbraw/zinc/31/38/61/343313861.db2.gz FUFAHIJREMQVPV-UHFFFAOYSA-N 0 0 149.193 1.136 50 0 in-vitro ADAARN Cc1nc(N)n(Cc2ccccc2)n1 54404512 343323430 /nfs/dbraw/zinc/32/34/30/343323430.db2.gz PBHMKTXDYFEAAX-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1nc(N)n(C2CCCCC2)n1 54404575 343323465 /nfs/dbraw/zinc/32/34/65/343323465.db2.gz UPPVFYUOKOCAKI-UHFFFAOYSA-N 0 0 180.255 1.674 50 0 ADAARN CCCCOC(=O)[C@@H]1CCC[C@@H](C)N1 55501714 343336088 /nfs/dbraw/zinc/33/60/88/343336088.db2.gz SEYMEYGDCXZWRB-ZJUUUORDSA-N 0 0 199.294 1.860 50 0 ADAARN CCCCOC(=O)[C@H]1CCC[C@H](C)N1 55501713 343336101 /nfs/dbraw/zinc/33/61/01/343336101.db2.gz SEYMEYGDCXZWRB-VHSXEESVSA-N 0 0 199.294 1.860 50 0 ADAARN CC(C)n1ncc2cc(C=O)cnc21 57217664 343336105 /nfs/dbraw/zinc/33/61/05/343336105.db2.gz HBTLUEIEMMQJFB-UHFFFAOYSA-N 0 0 189.218 1.825 50 0 in-vitro ADAARN Cc1nc(C[C@@H](C)O)cs1 55294475 343335705 /nfs/dbraw/zinc/33/57/05/343335705.db2.gz GMMOREOOANXLQX-RXMQYKEDSA-N 0 0 157.238 1.375 50 0 ADAARN CCc1cc(C(=O)NOC)sc1C 58132061 343338938 /nfs/dbraw/zinc/33/89/38/343338938.db2.gz VXLHNBQHJCCLLP-UHFFFAOYSA-N 0 0 199.275 1.910 50 0 ADAARN CNC(=O)CSc1ccc(C)cc1 58247842 343338943 /nfs/dbraw/zinc/33/89/43/343338943.db2.gz HTSSANALTPHGEK-UHFFFAOYSA-N 0 0 195.287 1.833 50 0 ADAARN Cc1noc(CN2CCCC[C@@H]2C)n1 58193451 343338961 /nfs/dbraw/zinc/33/89/61/343338961.db2.gz IAIDHFTWQKQELQ-QMMMGPOBSA-N 0 0 195.266 1.752 50 0 ADAARN Cc1noc(CN2CCC(C)CC2)n1 58203462 343339199 /nfs/dbraw/zinc/33/91/99/343339199.db2.gz BJDVLLAWKYUNFB-UHFFFAOYSA-N 0 0 195.266 1.610 50 0 ADAARN Cc1noc(CN(C)C2CCCC2)n1 58283226 343339485 /nfs/dbraw/zinc/33/94/85/343339485.db2.gz BHWUUMPRIPRIQJ-UHFFFAOYSA-N 0 0 195.266 1.752 50 0 ADAARN CN(C)C(=O)c1c(F)cccc1F 58299987 343339597 /nfs/dbraw/zinc/33/95/97/343339597.db2.gz ZJVFBWLHHOXGRO-UHFFFAOYSA-N 0 0 185.173 1.667 50 0 in-vitro ADAARN CCC(=O)N(C)[C@@H](C)C1CC1 58377667 343339725 /nfs/dbraw/zinc/33/97/25/343339725.db2.gz UDLSAOMCKUEGDL-ZETCQYMHSA-N 0 0 155.241 1.653 50 0 ADAARN Cc1ccc([C@@H]2CNC(=O)C2)cc1 58518766 343340016 /nfs/dbraw/zinc/34/00/16/343340016.db2.gz FSSVYVXCCKLTOQ-JTQLQIEISA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN Cc1cccc(-c2nc(CO)c[nH]2)c1 58824302 343341489 /nfs/dbraw/zinc/34/14/89/343341489.db2.gz WTNGDOUMMLLWOS-UHFFFAOYSA-N 0 0 188.230 1.877 50 0 ADAARN Cc1cc(C)c2c(c1)C(=O)NCCC2 57936700 343338265 /nfs/dbraw/zinc/33/82/65/343338265.db2.gz UMLJXMPCTFXJSL-UHFFFAOYSA-N 0 0 189.258 1.979 50 0 ADAARN Oc1cccc2ncoc12 59479778 343345016 /nfs/dbraw/zinc/34/50/16/343345016.db2.gz SOQJEEOOJYUDGY-UHFFFAOYSA-N 0 0 135.122 1.533 50 0 in-vitro ADAARN Cc1cnc(C)c(N)c1 59485324 343345062 /nfs/dbraw/zinc/34/50/62/343345062.db2.gz OQLYLAOKFUUBBI-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 ADAARN CCc1c[nH]c(=S)[nH]1 59524003 343345374 /nfs/dbraw/zinc/34/53/74/343345374.db2.gz VZYFMUNEXWSMSR-UHFFFAOYSA-N 0 0 128.200 1.635 50 0 in-vitro ADAARN CCOc1cccc(-n2cnnn2)c1 59588625 343346175 /nfs/dbraw/zinc/34/61/75/343346175.db2.gz HRRUZCLIAQBTPP-UHFFFAOYSA-N 0 0 190.206 1.061 50 0 ADAARN Cc1cc(O)c(F)c(F)c1 59591224 343346190 /nfs/dbraw/zinc/34/61/90/343346190.db2.gz ZOIXTENFDRNNNB-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 ADAARN Cc1cc(N)c(N)c(Cl)c1 59684263 343346982 /nfs/dbraw/zinc/34/69/82/343346982.db2.gz UPFHQANNMQQOJI-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 ADAARN CCc1ccc2[nH]c(=O)[nH]c2c1 62152717 343371807 /nfs/dbraw/zinc/37/18/07/343371807.db2.gz HWRRSXCQVCFEOC-UHFFFAOYSA-N 0 0 162.192 1.419 50 0 in-vitro ADAARN Cc1c(N)cc2c(c1C)OCC(=O)N2 62521544 343374197 /nfs/dbraw/zinc/37/41/97/343374197.db2.gz DVFMYNSOGZPWTF-UHFFFAOYSA-N 0 0 192.218 1.217 50 0 ADAARN Cc1ccc(F)cc1-c1nnc(N)o1 62665208 343377436 /nfs/dbraw/zinc/37/74/36/343377436.db2.gz FYADMHIGMTXZII-UHFFFAOYSA-N 0 0 193.181 1.766 50 0 in-vitro ADAARN OCc1c[nH]c(C2CCCC2)n1 62820454 343382052 /nfs/dbraw/zinc/38/20/52/343382052.db2.gz INZMKCWPDDKLDI-UHFFFAOYSA-N 0 0 166.224 1.560 50 0 ADAARN CCCCC1CC(=O)NC(=O)C1 62950943 343388128 /nfs/dbraw/zinc/38/81/28/343388128.db2.gz JACYWFHRBXMRIP-UHFFFAOYSA-N 0 0 169.224 1.229 50 0 ADAARN Cc1nc(-c2cnn(C(C)C)c2)n[nH]1 65376320 343408448 /nfs/dbraw/zinc/40/84/48/343408448.db2.gz CYTOZLJEDKBGBL-UHFFFAOYSA-N 0 0 191.238 1.558 50 0 ADAARN CCc1ccc(C(=O)N(C)C)o1 65517365 343408564 /nfs/dbraw/zinc/40/85/64/343408564.db2.gz SCYBKDUYVYLYPO-UHFFFAOYSA-N 0 0 167.208 1.544 50 0 ADAARN CCc1ncc(C)cc1O 65740691 343408811 /nfs/dbraw/zinc/40/88/11/343408811.db2.gz SMGPBWKBNPCMHA-UHFFFAOYSA-N 0 0 137.182 1.658 50 0 in-vitro ADAARN Cc1cc(Br)c(=O)[nH]n1 66354463 343410458 /nfs/dbraw/zinc/41/04/58/343410458.db2.gz MOHYHLFTBMNVDU-UHFFFAOYSA-N 0 0 189.012 1.253 50 0 in-vitro ADAARN Cc1nnc2[nH]c3ccccc3n12 67172764 343410464 /nfs/dbraw/zinc/41/04/64/343410464.db2.gz GDISSNLJDHBMEJ-UHFFFAOYSA-N 0 0 172.191 1.519 50 0 ADAARN Cc1ccc([C@@H]2COCCN2)o1 68593419 343412248 /nfs/dbraw/zinc/41/22/48/343412248.db2.gz KBDCVIFDYRXZEJ-QMMMGPOBSA-N 0 0 167.208 1.249 50 0 in-vitro ADAARN CC[C@H]1CC(=O)CCO1 68591435 343412252 /nfs/dbraw/zinc/41/22/52/343412252.db2.gz XAFWJZRYRSYZKK-ZETCQYMHSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC[C@@H](O)CCc1cccnc1 70777487 343531650 /nfs/dbraw/zinc/53/16/50/343531650.db2.gz PFKZVHVRYGFYPH-SNVBAGLBSA-N 0 0 165.236 1.785 50 0 in-vitro ADAARN O[C@H]1CCC[C@@H](C2CCOCC2)C1 70774286 343531651 /nfs/dbraw/zinc/53/16/51/343531651.db2.gz KWGYQRYXKBCITJ-MNOVXSKESA-N 0 0 184.279 1.964 50 0 ADAARN C[S@](=O)c1ccc(N)cc1F 71373507 343552542 /nfs/dbraw/zinc/55/25/42/343552542.db2.gz ZKRMITDYKJNEHC-LLVKDONJSA-N 0 0 173.212 1.145 50 0 in-vitro ADAARN CCn1ccc2cc[nH]c(=O)c21 71373451 343552570 /nfs/dbraw/zinc/55/25/70/343552570.db2.gz SETRUJSJLVLALL-UHFFFAOYSA-N 0 0 162.192 1.350 50 0 in-vitro ADAARN CN(N)Cc1cccc(Cl)c1 71496604 343554732 /nfs/dbraw/zinc/55/47/32/343554732.db2.gz VZRUTJXRCNJJFU-UHFFFAOYSA-N 0 0 170.643 1.646 50 0 ADAARN COCc1c(N)cccc1F 70962089 343544989 /nfs/dbraw/zinc/54/49/89/343544989.db2.gz UYFPWTYFSMCWIP-UHFFFAOYSA-N 0 0 155.172 1.554 50 0 ADAARN CCCNC(=S)c1ccccc1N 71773172 343557543 /nfs/dbraw/zinc/55/75/43/343557543.db2.gz CPPXPSKOJBJZFU-UHFFFAOYSA-N 0 0 194.303 1.944 50 0 ADAARN C[C@H]1NC(=O)C[C@H]1c1ccccc1 71773661 343557576 /nfs/dbraw/zinc/55/75/76/343557576.db2.gz ZIZRQVWVGIHEIC-PSASIEDQSA-N 0 0 175.231 1.679 50 0 ADAARN CCC(Cl)(CC)C(N)=O 71772987 343557643 /nfs/dbraw/zinc/55/76/43/343557643.db2.gz AFVUGDZUMJEIHX-UHFFFAOYSA-N 0 0 149.621 1.269 50 0 ADAARN CCn1ccc(C(F)(F)F)n1 71791881 343559025 /nfs/dbraw/zinc/55/90/25/343559025.db2.gz DMKCKVIESYGHDR-UHFFFAOYSA-N 0 0 164.130 1.922 50 0 in-vitro ADAARN CCc1cncc(N)c1 72192704 343560848 /nfs/dbraw/zinc/56/08/48/343560848.db2.gz JORHXIQAVSSYQC-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 ADAARN CCc1[nH]nc(N)c1Br 72266441 343567938 /nfs/dbraw/zinc/56/79/38/343567938.db2.gz KHUIFIOOCHXSNS-UHFFFAOYSA-N 0 0 190.044 1.317 50 0 in-vitro ADAARN Cc1cnc(F)c(O)c1 72265975 343567943 /nfs/dbraw/zinc/56/79/43/343567943.db2.gz QGARNFBBEGRKKG-UHFFFAOYSA-N 0 0 127.118 1.235 50 0 in-vitro ADAARN CN1CCC[C@@H]1c1nccnc1Cl 72343820 343569926 /nfs/dbraw/zinc/56/99/26/343569926.db2.gz WXAVKCTVNBNXFM-SSDOTTSWSA-N 0 0 197.669 1.897 50 0 ADAARN Cn1ccc2c(C=O)cccc2c1=O 74279558 343571662 /nfs/dbraw/zinc/57/16/62/343571662.db2.gz VADARNMGNVZQSA-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 ADAARN CCc1nc2cccnc2o1 74328062 343572103 /nfs/dbraw/zinc/57/21/03/343572103.db2.gz UCHBZJXFRAUSFC-UHFFFAOYSA-N 0 0 148.165 1.785 50 0 in-vitro ADAARN Cc1nccn1-c1cccc(CO)c1 74938143 343575099 /nfs/dbraw/zinc/57/50/99/343575099.db2.gz KFGVBPICTGIJJP-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 ADAARN Cc1cnc2c(c1)NCCN2 74941778 343575113 /nfs/dbraw/zinc/57/51/13/343575113.db2.gz WGQVPTWRKMXGON-UHFFFAOYSA-N 0 0 149.197 1.227 50 0 in-vitro ADAARN COC(=O)NCCc1ccc(C)cc1 75000183 343575604 /nfs/dbraw/zinc/57/56/04/343575604.db2.gz CDVLMLCKGQXBMP-UHFFFAOYSA-N 0 0 193.246 1.894 50 0 ADAARN C[C@H]1Nc2cccnc2N[C@@H]1C 75156699 343575990 /nfs/dbraw/zinc/57/59/90/343575990.db2.gz SMZWRKUMQQSCCM-RNFRBKRXSA-N 0 0 163.224 1.696 50 0 ADAARN C[C@H]1CCc2nc(N)ncc2C1 72416802 343570372 /nfs/dbraw/zinc/57/03/72/343570372.db2.gz VHVMBCWUQXQEFL-LURJTMIESA-N 0 0 163.224 1.184 50 0 ADAARN CNC(=O)Cc1ccc(C)cc1C 72441887 343571132 /nfs/dbraw/zinc/57/11/32/343571132.db2.gz XXHHTHRGBIZIIP-UHFFFAOYSA-N 0 0 177.247 1.592 50 0 ADAARN Cc1nc2c(O)cccc2[nH]1 76209601 343579449 /nfs/dbraw/zinc/57/94/49/343579449.db2.gz HLPAESMITTURFN-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 ADAARN Cc1cnn(-c2ccc(F)cc2)c1N 77275981 343581053 /nfs/dbraw/zinc/58/10/53/343581053.db2.gz ADHTXTOWZJJSBR-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN C/C(=C/C(N)=O)c1ccccc1 78070182 343581926 /nfs/dbraw/zinc/58/19/26/343581926.db2.gz MPKSATATGYKQTP-FPLPWBNLSA-N 0 0 161.204 1.575 50 0 ADAARN Cc1cc(Cl)cc(CO)c1N 79064025 343586593 /nfs/dbraw/zinc/58/65/93/343586593.db2.gz UREQNFKFFMSGSZ-UHFFFAOYSA-N 0 0 171.627 1.723 50 0 ADAARN CCn1cc(-c2ccc(O)cc2)nn1 75579140 343577981 /nfs/dbraw/zinc/57/79/81/343577981.db2.gz JKRGQQSRDRBKPM-UHFFFAOYSA-N 0 0 189.218 1.671 50 0 ADAARN C[C@H]1C(=O)Nc2c(F)cccc21 82587617 343606971 /nfs/dbraw/zinc/60/69/71/343606971.db2.gz SVBVBGTZRPOVSB-RXMQYKEDSA-N 0 0 165.167 1.881 50 0 in-vitro ADAARN C[C@H]1CNc2cccnc2O1 82164622 343595934 /nfs/dbraw/zinc/59/59/34/343595934.db2.gz IKZOSGDTRVGYJU-LURJTMIESA-N 0 0 150.181 1.274 50 0 in-vitro ADAARN Cc1nn(C)c2cc(N)ccc12 82850317 343614253 /nfs/dbraw/zinc/61/42/53/343614253.db2.gz VGABHBLCCIOEOZ-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN CC(C)c1nc(N)nc(C2CC2)n1 82664860 343609660 /nfs/dbraw/zinc/60/96/60/343609660.db2.gz GVOAQHAJMSIERG-UHFFFAOYSA-N 0 0 178.239 1.455 50 0 ADAARN Cc1cnc(OC(C)C)c(N)c1 83825226 343625073 /nfs/dbraw/zinc/62/50/73/343625073.db2.gz TWYJQXFKXMEYBQ-UHFFFAOYSA-N 0 0 166.224 1.759 50 0 ADAARN Cc1[nH+]cn2ccc(C(=O)[O-])cc12 84303786 343633754 /nfs/dbraw/zinc/63/37/54/343633754.db2.gz FWVXPXNXHKTHMP-UHFFFAOYSA-N 0 0 176.175 1.341 50 0 in-vitro ADAARN CN1Cc2ccc(N)cc2NC1=O 84324995 343634148 /nfs/dbraw/zinc/63/41/48/343634148.db2.gz PRDKTOXERVLVCK-UHFFFAOYSA-N 0 0 177.207 1.246 50 0 ADAARN Cc1ccc(NC(=O)N(C)C)cc1N 84453827 343637530 /nfs/dbraw/zinc/63/75/30/343637530.db2.gz IIKYZXGNETYELK-UHFFFAOYSA-N 0 0 193.250 1.671 50 0 in-vitro ADAARN OCCN1CCOc2ccc(F)cc21 84884978 343637979 /nfs/dbraw/zinc/63/79/79/343637979.db2.gz JQXMJWKLKYZPGR-UHFFFAOYSA-N 0 0 197.209 1.017 50 0 ADAARN Cc1ccc(Cl)c(C(N)=O)c1 84845561 343637999 /nfs/dbraw/zinc/63/79/99/343637999.db2.gz FBLCDIKYQVYXTB-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 ADAARN COC(=O)CCc1ccc(O)c(N)c1 84843773 343638009 /nfs/dbraw/zinc/63/80/09/343638009.db2.gz FCMPROFHPJZWKV-UHFFFAOYSA-N 0 0 195.218 1.080 50 0 ADAARN CCC1(CO)CCOCC1 85036607 343639068 /nfs/dbraw/zinc/63/90/68/343639068.db2.gz RIAJNPRZPWPQCV-UHFFFAOYSA-N 0 0 144.214 1.186 50 0 in-vitro ADAARN C[C@H]1CC[C@H](CO)C1 84348326 343634732 /nfs/dbraw/zinc/63/47/32/343634732.db2.gz PNZNVGRTAKUKGI-BQBZGAKWSA-N 0 0 114.188 1.415 50 0 ADAARN Cc1cc2c(cc1O)OCO2 85391967 343643192 /nfs/dbraw/zinc/64/31/92/343643192.db2.gz JRFWKGNYNPPPLF-UHFFFAOYSA-N 0 0 152.149 1.429 50 0 ADAARN Cc1ccncc1CCCO 85442967 343644191 /nfs/dbraw/zinc/64/41/91/343644191.db2.gz VWBSXRNLILMQRG-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 in-vitro ADAARN Cc1ccc([C@@H](C)NC(N)=O)cc1F 87257810 343659002 /nfs/dbraw/zinc/65/90/02/343659002.db2.gz YVTLXSAUNYVYAG-SSDOTTSWSA-N 0 0 196.225 1.863 50 0 ADAARN CN(CC(C)(C)O)c1ccc(F)cn1 86274217 343650825 /nfs/dbraw/zinc/65/08/25/343650825.db2.gz NSRMRYMIYAJYMT-UHFFFAOYSA-N 0 0 198.241 1.428 50 0 ADAARN C[C@H](O)c1ccncc1F 86485932 343651996 /nfs/dbraw/zinc/65/19/96/343651996.db2.gz NCZUOSCEVQLKCR-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN Cc1cc(F)cc(-n2cc(N)nn2)c1 86454350 343651999 /nfs/dbraw/zinc/65/19/99/343651999.db2.gz JWCSVFGCBJYGHL-UHFFFAOYSA-N 0 0 192.197 1.297 50 0 in-vitro ADAARN Cc1c(N)nnn1CC1CCCC1 86491858 343652022 /nfs/dbraw/zinc/65/20/22/343652022.db2.gz OPCHELJISDJKOL-UHFFFAOYSA-N 0 0 180.255 1.359 50 0 ADAARN Cn1ccc(-c2ccc(C=O)s2)n1 86781473 343655029 /nfs/dbraw/zinc/65/50/29/343655029.db2.gz ZFUKXBOEIHLOQO-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 ADAARN CC(C)N(C)c1ccc(C=O)cn1 87717437 343663311 /nfs/dbraw/zinc/66/33/11/343663311.db2.gz CJLQSWWRTYKQQH-UHFFFAOYSA-N 0 0 178.235 1.739 50 0 in-vitro ADAARN Cc1nccc(-c2cnn(C)c2)n1 88611675 343671846 /nfs/dbraw/zinc/67/18/46/343671846.db2.gz DEXBJPIWMLFKFL-UHFFFAOYSA-N 0 0 174.207 1.186 50 0 in-vitro ADAARN CCCCc1ccnc(N)n1 88611700 343671847 /nfs/dbraw/zinc/67/18/47/343671847.db2.gz KSNSIPKCSJTVKE-UHFFFAOYSA-N 0 0 151.213 1.401 50 0 in-vitro ADAARN C[S@](=N)(=O)c1ccncc1 88462749 343671857 /nfs/dbraw/zinc/67/18/57/343671857.db2.gz ZPCGCFGKAOWNSE-JTQLQIEISA-N 0 0 156.210 1.117 50 0 ADAARN C[C@H]1CNc2cc(F)ccc2C(=O)N1 88613743 343671876 /nfs/dbraw/zinc/67/18/76/343671876.db2.gz LTKLSCXWRDJWQH-LURJTMIESA-N 0 0 194.209 1.370 50 0 in-vitro ADAARN Cc1c[nH]c(Cl)cc1=O 90225727 343675145 /nfs/dbraw/zinc/67/51/45/343675145.db2.gz GOUISLIKOIBJMR-UHFFFAOYSA-N 0 0 143.573 1.749 50 0 ADAARN Cc1c(C(=O)[O-])ccc2c[nH+]cn12 90225784 343675201 /nfs/dbraw/zinc/67/52/01/343675201.db2.gz BFWGNJZOMSIIKB-UHFFFAOYSA-N 0 0 176.175 1.341 50 0 in-vitro ADAARN Cc1cccc(C)c1C(=O)C=O 90225713 343675204 /nfs/dbraw/zinc/67/52/04/343675204.db2.gz JPQJFVGTPRZEKA-UHFFFAOYSA-N 0 0 162.188 1.685 50 0 ADAARN Cc1nc(F)ccc1O 90411370 343675758 /nfs/dbraw/zinc/67/57/58/343675758.db2.gz LVEWKQXJKBPDBK-UHFFFAOYSA-N 0 0 127.118 1.235 50 0 in-vitro ADAARN Cc1cccc(F)c1CO 91252033 343676940 /nfs/dbraw/zinc/67/69/40/343676940.db2.gz FDNVHMPHEKQVIS-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN Cc1c[nH]nc1Br 91302178 343677439 /nfs/dbraw/zinc/67/74/39/343677439.db2.gz NIKFLRLLYKEJJK-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 in-vitro ADAARN C[C@]1(c2ccccc2)COCC(=O)N1 91692020 343677939 /nfs/dbraw/zinc/67/79/39/343677939.db2.gz MPSLVCNRAQOWBA-LLVKDONJSA-N 0 0 191.230 1.048 50 0 ADAARN CN1Cc2ccccc2CC1=O 95096582 343681940 /nfs/dbraw/zinc/68/19/40/343681940.db2.gz NVQVKXJHCXPXIL-UHFFFAOYSA-N 0 0 161.204 1.201 50 0 ADAARN CCc1cc(=O)c2cc(N)ccc2[nH]1 95218255 343682908 /nfs/dbraw/zinc/68/29/08/343682908.db2.gz IINGYUUWYAWXNP-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 in-vitro ADAARN CC1([C@@H]2NC(=O)NC2=O)CCCCC1 95348366 343682916 /nfs/dbraw/zinc/68/29/16/343682916.db2.gz JXPUHHZJQCCKQI-SSDOTTSWSA-N 0 0 196.250 1.165 50 0 ADAARN Cc1nc([C@@H]2CCCCCN2)no1 95348367 343682921 /nfs/dbraw/zinc/68/29/21/343682921.db2.gz YONREVWIEOKSMK-QMMMGPOBSA-N 0 0 181.239 1.583 50 0 in-vitro ADAARN Cc1cccc2c(=O)cc(O)[nH]c12 95470199 343683864 /nfs/dbraw/zinc/68/38/64/343683864.db2.gz IAZOMMRNDCZSIM-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 in-vitro ADAARN CCN(Cc1ccoc1)C(=O)N(C)C 95402542 343683868 /nfs/dbraw/zinc/68/38/68/343683868.db2.gz SROSCNNKWGFMIG-UHFFFAOYSA-N 0 0 196.250 1.783 50 0 ADAARN NC(=O)[C@H](c1ccccc1)C1CC1 95451602 343683873 /nfs/dbraw/zinc/68/38/73/343683873.db2.gz PLTSWODMYZEUQL-SNVBAGLBSA-N 0 0 175.231 1.666 50 0 ADAARN CC1=CC(C)=N[C@H]2NC(=N)S[C@@H]12 95482126 343683877 /nfs/dbraw/zinc/68/38/77/343683877.db2.gz VNJJAKGNDNRZHB-BQBZGAKWSA-N 0 0 181.264 1.163 50 0 ADAARN CC(C)OC(=O)c1cc(O)cc(O)c1 95591349 343684371 /nfs/dbraw/zinc/68/43/71/343684371.db2.gz SSHGYOXHBWVIPE-UHFFFAOYSA-N 0 0 196.202 1.663 50 0 ADAARN COc1nccc2cccc(N)c12 95628742 343684377 /nfs/dbraw/zinc/68/43/77/343684377.db2.gz RRWFGHIMZGJJKU-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN Cn1ccc2cc(C=O)ccc2c1=O 95628773 343684398 /nfs/dbraw/zinc/68/43/98/343684398.db2.gz YVSKGJMDBYPHQK-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 ADAARN CN(C)c1ncccc1F 95616305 343684401 /nfs/dbraw/zinc/68/44/01/343684401.db2.gz SAKMBAFWTFFJOM-UHFFFAOYSA-N 0 0 140.161 1.287 50 0 ADAARN Cn1ccc2ccc(C=O)cc2c1=O 95628774 343684482 /nfs/dbraw/zinc/68/44/82/343684482.db2.gz SZEGSYIFMVOGTN-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 ADAARN Cc1cc(=O)cc(Cl)[nH]1 95630952 343684946 /nfs/dbraw/zinc/68/49/46/343684946.db2.gz FSODQDCJLIYQNN-UHFFFAOYSA-N 0 0 143.573 1.337 50 0 ADAARN Cc1ccc(-n2cc(CO)cn2)nc1 95704764 343685461 /nfs/dbraw/zinc/68/54/61/343685461.db2.gz HFOMYFFDSPLZJF-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 ADAARN CCOC(=O)c1ncc(C)cc1C 95698973 343685472 /nfs/dbraw/zinc/68/54/72/343685472.db2.gz WGYIDPRYAIMJEQ-UHFFFAOYSA-N 0 0 179.219 1.875 50 0 ADAARN Cc1c2ccc(C=O)cc2nn1C 95707211 343685480 /nfs/dbraw/zinc/68/54/80/343685480.db2.gz QDRUBOKIOFAONW-UHFFFAOYSA-N 0 0 174.203 1.694 50 0 ADAARN Cc1coc(Cl)n1 95642418 343685496 /nfs/dbraw/zinc/68/54/96/343685496.db2.gz VCVKQIYXGLJXKP-UHFFFAOYSA-N 0 0 117.535 1.636 50 0 in-vitro ADAARN C[C@H](F)c1cc(N)n[nH]1 95644385 343685517 /nfs/dbraw/zinc/68/55/17/343685517.db2.gz FARUXUWYPBJAIM-VKHMYHEASA-N 0 0 129.138 1.022 50 0 ADAARN CC1(C)CC(=O)CC[C@H]1O 95698942 343685523 /nfs/dbraw/zinc/68/55/23/343685523.db2.gz TVEFGDBEVBAUDD-SSDOTTSWSA-N 0 0 142.198 1.127 50 0 in-vitro ADAARN Cc1nc(Cl)cnc1N 95642651 343685525 /nfs/dbraw/zinc/68/55/25/343685525.db2.gz JQIRKTCPIIGFIK-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN CN(C)C(=O)c1cc(O)cc(F)c1 95711452 343685990 /nfs/dbraw/zinc/68/59/90/343685990.db2.gz FIWFGOPXACITLQ-UHFFFAOYSA-N 0 0 183.182 1.233 50 0 ADAARN CN(C)C(=O)c1ccc(F)c(O)c1 95711524 343685997 /nfs/dbraw/zinc/68/59/97/343685997.db2.gz BFPSDXYHUVTHJG-UHFFFAOYSA-N 0 0 183.182 1.233 50 0 ADAARN CN(C)C(=O)c1ccc(O)cc1F 95711577 343686009 /nfs/dbraw/zinc/68/60/09/343686009.db2.gz QGSJOUGACALIEY-UHFFFAOYSA-N 0 0 183.182 1.233 50 0 ADAARN CC1=CCC=C1 95817384 343687356 /nfs/dbraw/zinc/68/73/56/343687356.db2.gz AHQZRFBZJSCKAV-UHFFFAOYSA-N 0 0 80.130 1.893 50 0 ADAARN Cc1nc(Cl)nnc1Cl 95762163 343687360 /nfs/dbraw/zinc/68/73/60/343687360.db2.gz BHFPRKFRNIWENF-UHFFFAOYSA-N 0 0 163.995 1.487 50 0 in-vitro ADAARN CC1([C@@H]([NH3+])C(=O)[O-])CCCCC1 95882090 343688545 /nfs/dbraw/zinc/68/85/45/343688545.db2.gz ZKVWUXSBUSFWDO-ZETCQYMHSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN C[C@H]1C[C@H](c2ccccc2N)C(=O)N1 96027018 343692858 /nfs/dbraw/zinc/69/28/58/343692858.db2.gz KRWZJDIYEBOJSW-IONNQARKSA-N 0 0 190.246 1.261 50 0 ADAARN Cc1ccc2c(c1)NC(=O)C21CC1 96028819 343692965 /nfs/dbraw/zinc/69/29/65/343692965.db2.gz MEVUAYREDCZZRR-UHFFFAOYSA-N 0 0 173.215 1.979 50 0 ADAARN Cc1ccc2ccc(N)c(N)c2n1 96029312 343692971 /nfs/dbraw/zinc/69/29/71/343692971.db2.gz BYRUAWJVRINCDW-UHFFFAOYSA-N 0 0 173.219 1.708 50 0 ADAARN CCn1cc(C(=O)OC(C)C)c(C)n1 96372344 343696874 /nfs/dbraw/zinc/69/68/74/343696874.db2.gz LAJPUMSRBNPWJQ-UHFFFAOYSA-N 0 0 196.250 1.777 50 0 ADAARN CC1(C)CC(=O)Nc2nc(N)ccc21 98086086 343704780 /nfs/dbraw/zinc/70/47/80/343704780.db2.gz HMUJIYFWDVBGMW-UHFFFAOYSA-N 0 0 191.234 1.284 50 0 in-vitro ADAARN Cc1nc2cnc(Cl)cc2c(=O)[nH]1 98179538 343705937 /nfs/dbraw/zinc/70/59/37/343705937.db2.gz FUGSEIPILZKWSQ-UHFFFAOYSA-N 0 0 195.609 1.280 50 0 ADAARN CCC(O)=CC(=O)C(F)(F)F 100041072 343709540 /nfs/dbraw/zinc/70/95/40/343709540.db2.gz SBRYTXXHTKCMFT-UHFFFAOYSA-N 0 0 168.114 1.487 50 0 ADAARN Cc1ccc(N)s1 100049249 343709793 /nfs/dbraw/zinc/70/97/93/343709793.db2.gz FFFZTUUENXGQNL-UHFFFAOYSA-N 0 0 113.185 1.639 50 0 in-vitro ADAARN C[C@H]1C(=O)N(C)c2ccccc21 100115295 343711276 /nfs/dbraw/zinc/71/12/76/343711276.db2.gz IAYYHINCXXUDAR-SSDOTTSWSA-N 0 0 161.204 1.767 50 0 ADAARN Cc1ccc(C2CC(=O)CC(=O)C2)o1 100782972 343720537 /nfs/dbraw/zinc/72/05/37/343720537.db2.gz OMZCGWXQQSGBCQ-UHFFFAOYSA-N 0 0 192.214 1.994 50 0 ADAARN C[C@H]1/C=C\C=C/[C@@H]2NC(=O)[C@H]2/C=C\1 101137864 343722764 /nfs/dbraw/zinc/72/27/64/343722764.db2.gz GTYHSXXHJCAIMA-WHWXJGMZSA-N 0 0 175.231 1.419 50 0 ADAARN CC(C)N1C(=O)[C@@H](N)c2ccccc21 100478462 343717542 /nfs/dbraw/zinc/71/75/42/343717542.db2.gz HWMNKLHWQPICDO-JTQLQIEISA-N 0 0 190.246 1.441 50 0 ADAARN O=C1CO[C@H]1c1ccccc1 107116913 343740475 /nfs/dbraw/zinc/74/04/75/343740475.db2.gz YUZXDOLBTJJCDY-VIFPVBQESA-N 0 0 148.161 1.327 50 0 ADAARN Oc1ccccc1-c1cn[nH]c1 107119767 343741135 /nfs/dbraw/zinc/74/11/35/343741135.db2.gz GDUVBKSVYWFWGV-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 ADAARN Cn1c(Cl)nc2ccncc21 107161910 343745408 /nfs/dbraw/zinc/74/54/08/343745408.db2.gz CHQVXDSXESEUNR-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1ncc2cnc(Cl)cc21 107161903 343745462 /nfs/dbraw/zinc/74/54/62/343745462.db2.gz QWXPDGKKDNDTLI-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN OC[C@H]1CC[C@@H](F)C1 108279964 343751335 /nfs/dbraw/zinc/75/13/35/343751335.db2.gz CYSCIWOGJGUWHI-NTSWFWBYSA-N 0 0 118.151 1.117 50 0 ADAARN CC(C)(C)c1ncnc(Cl)n1 107123588 343742017 /nfs/dbraw/zinc/74/20/17/343742017.db2.gz IORDUCIBYMFXQP-UHFFFAOYSA-N 0 0 171.631 1.823 50 0 ADAARN c1cnc2c(c1)NCC21CCOCC1 118092808 343774414 /nfs/dbraw/zinc/77/44/14/343774414.db2.gz IXQHZIZAYHDVMX-UHFFFAOYSA-N 0 0 190.246 1.555 50 0 ADAARN CC1(C)CC(CO)CC(C)(C)O1 118346502 343775415 /nfs/dbraw/zinc/77/54/15/343775415.db2.gz CRUHQSBSNGCXBO-UHFFFAOYSA-N 0 0 172.268 1.963 50 0 ADAARN CC(C)(C)[S@](C)(=N)=O 118563908 343776210 /nfs/dbraw/zinc/77/62/10/343776210.db2.gz ZJUMQDAODKLMFI-MRVPVSSYSA-N 0 0 135.232 1.461 50 0 in-vitro ADAARN C[S@@](=N)(=O)C1CCCCC1 118558204 343776211 /nfs/dbraw/zinc/77/62/11/343776211.db2.gz NZOGGUYRXOWSOB-SNVBAGLBSA-N 0 0 161.270 1.996 50 0 ADAARN Cc1noc(-c2ccc(N)cn2)n1 128410209 343830514 /nfs/dbraw/zinc/83/05/14/343830514.db2.gz SMKOOXNQYHVCAF-UHFFFAOYSA-N 0 0 176.179 1.022 50 0 ADAARN Cc1c(C(C)C)c(=O)[nH]c2ccnn12 129032949 343843119 /nfs/dbraw/zinc/84/31/19/343843119.db2.gz QSECMCCQWPOBRP-UHFFFAOYSA-N 0 0 191.234 1.454 50 0 ADAARN CC(C)c1cc(=O)[nH]c2ccnn12 129032182 343843139 /nfs/dbraw/zinc/84/31/39/343843139.db2.gz RSMTXWNSLHCLSU-UHFFFAOYSA-N 0 0 177.207 1.146 50 0 ADAARN Cc1cc(N)cc(C(=O)N(C)C)c1 131927791 343891203 /nfs/dbraw/zinc/89/12/03/343891203.db2.gz SCTCCXRVXDNVGX-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN Brc1ncnc2[nH]ccc12 14628905 166008854 /nfs/dbraw/zinc/00/88/54/166008854.db2.gz ZFGUUMUJFWDZAB-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN Brc1cnc2[nH]ccc2n1 21303791 166008870 /nfs/dbraw/zinc/00/88/70/166008870.db2.gz KTKMLXBEBKGQGL-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cccn2ncnc12 30677873 166008882 /nfs/dbraw/zinc/00/88/82/166008882.db2.gz NATZWIFAAIXCTQ-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cnc2[nH]cnc2c1 13635304 166008908 /nfs/dbraw/zinc/00/89/08/166008908.db2.gz XPHWCAKVRKUXLK-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnccn1 8698473 166008932 /nfs/dbraw/zinc/00/89/32/166008932.db2.gz WGFCNCNTGOFBBF-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1cn[nH]c1 967315 166008965 /nfs/dbraw/zinc/00/89/65/166008965.db2.gz WVGCPEDBFHEHEZ-UHFFFAOYSA-N 0 0 146.975 1.172 50 0 in-vitro ADAARN Brc1n[nH]c(C2CC2)n1 42383906 166008991 /nfs/dbraw/zinc/00/89/91/166008991.db2.gz CWTBMXDHWRHCQT-UHFFFAOYSA-N 0 0 188.028 1.445 50 0 in-vitro ADAARN Brc1cnn2ncccc12 64034111 166009038 /nfs/dbraw/zinc/00/90/38/166009038.db2.gz KJJXLSMSVBLMDA-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cnco1 95642431 166009054 /nfs/dbraw/zinc/00/90/54/166009054.db2.gz OVMJOYYXECNYJX-UHFFFAOYSA-N 0 0 147.959 1.437 50 0 ADAARN Brc1ccncc1 158596 166009063 /nfs/dbraw/zinc/00/90/63/166009063.db2.gz BSDGZUDFPKIYQG-UHFFFAOYSA-N 0 0 157.998 1.844 50 0 in-vitro ADAARN Brc1cnc2cnccn12 12356947 166009097 /nfs/dbraw/zinc/00/90/97/166009097.db2.gz OZNGJOXLTIENCF-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccc2nncn2c1 12471957 166009108 /nfs/dbraw/zinc/00/91/08/166009108.db2.gz PFKZKSHKBBUZKU-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccnc2[nH]cnc12 45028268 166009112 /nfs/dbraw/zinc/00/91/12/166009112.db2.gz DEFSPWZHYXXHLB-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccnn1C1CC1 75842674 166009118 /nfs/dbraw/zinc/00/91/18/166009118.db2.gz KSPUQQYZNKOIMO-UHFFFAOYSA-N 0 0 187.040 1.981 50 0 in-vitro ADAARN Brc1cnc2cc[nH]c2n1 72194109 166009130 /nfs/dbraw/zinc/00/91/30/166009130.db2.gz JOCWQJGZBIFQLM-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cocn1 95762058 166009141 /nfs/dbraw/zinc/00/91/41/166009141.db2.gz FECNEVFIYVUTEP-UHFFFAOYSA-N 0 0 147.959 1.437 50 0 ADAARN Brc1cn2c(n1)CCC2 84326686 166009147 /nfs/dbraw/zinc/00/91/47/166009147.db2.gz BMXJCILXNYCNJM-UHFFFAOYSA-N 0 0 187.040 1.592 50 0 ADAARN Brc1cncs1 4198797 166009172 /nfs/dbraw/zinc/00/91/72/166009172.db2.gz DWUPYMSVAPQXMS-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 in-vitro ADAARN Brc1ncns1 59138051 166009179 /nfs/dbraw/zinc/00/91/79/166009179.db2.gz UBUUGFLYVXDUPG-UHFFFAOYSA-N 0 0 165.015 1.301 50 0 in-vitro ADAARN Brc1cnc2cccnn12 22115773 166009181 /nfs/dbraw/zinc/00/91/81/166009181.db2.gz KJQVHOFAWISYDO-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1nccc2nc[nH]c12 44137726 166009188 /nfs/dbraw/zinc/00/91/88/166009188.db2.gz BHRISABNDGCDRK-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1[nH]nc2ncccc12 39232994 166009199 /nfs/dbraw/zinc/00/91/99/166009199.db2.gz ZGHQNXGPKYUHJW-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnn2c1CCC2 95762327 166009203 /nfs/dbraw/zinc/00/92/03/166009203.db2.gz ASLSBGAOXZIHHP-UHFFFAOYSA-N 0 0 187.040 1.592 50 0 in-vitro ADAARN Brc1ncc[nH]1 2577854 166009205 /nfs/dbraw/zinc/00/92/05/166009205.db2.gz AXHRGVJWDJDYPO-UHFFFAOYSA-N 0 0 146.975 1.172 50 0 in-vitro ADAARN Brc1ncnc2[nH]cnc12 5783717 166009230 /nfs/dbraw/zinc/00/92/30/166009230.db2.gz CTGFGRDVWBZYNB-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vivo ADAARN Brc1ccn2nncc2c1 34773654 166009233 /nfs/dbraw/zinc/00/92/33/166009233.db2.gz VCKGJTYTDCITGX-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccncn1 20358092 166009238 /nfs/dbraw/zinc/00/92/38/166009238.db2.gz XDADSGBUZWZQQQ-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1cccc2n[nH]nc12 26506837 166009243 /nfs/dbraw/zinc/00/92/43/166009243.db2.gz DNJANJSHTMOQOV-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnn2cccnc12 40448375 166009254 /nfs/dbraw/zinc/00/92/54/166009254.db2.gz MFJWRPLBWPDHGV-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cnn(C2CC2)c1 41367549 166009259 /nfs/dbraw/zinc/00/92/59/166009259.db2.gz PCWRBBLXAOCSQC-UHFFFAOYSA-N 0 0 187.040 1.981 50 0 ADAARN Brc1ccnc2ncoc12 95095457 166009301 /nfs/dbraw/zinc/00/93/01/166009301.db2.gz GDBJFHNKXMBMTP-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 in-vitro ADAARN Brc1ccn2ccnc2n1 82384694 166009307 /nfs/dbraw/zinc/00/93/07/166009307.db2.gz QNMPFHNDEOTXNR-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1[nH]nc2cnccc12 39262014 166009320 /nfs/dbraw/zinc/00/93/20/166009320.db2.gz ANQCOJNSEVIFFL-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cccnn1 39088801 166009326 /nfs/dbraw/zinc/00/93/26/166009326.db2.gz ILYSUJOMLYXAOC-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1cncc2nccn12 5117651 166009333 /nfs/dbraw/zinc/00/93/33/166009333.db2.gz VNOIGNRRWFGLBD-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cnc2nonc2c1 35323425 166009372 /nfs/dbraw/zinc/00/93/72/166009372.db2.gz QXKXHPFMLXFTDP-UHFFFAOYSA-N 0 0 199.995 1.380 50 0 in-vitro ADAARN Brc1nnc2cc[nH]cc1-2 35270070 166009392 /nfs/dbraw/zinc/00/93/92/166009392.db2.gz NUCFNMOPTGEHQA-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccn2ncncc12 82384690 166009403 /nfs/dbraw/zinc/00/94/03/166009403.db2.gz UHGYITTVLZNRNT-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1cncc2c[nH]nc12 85999830 166009441 /nfs/dbraw/zinc/00/94/41/166009441.db2.gz AIFRKKWUAVZXQP-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cccn2cnnc12 71790406 166009465 /nfs/dbraw/zinc/00/94/65/166009465.db2.gz VGXAZVRSJKLGGG-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cncc2n[nH]cc12 66346764 166009494 /nfs/dbraw/zinc/00/94/94/166009494.db2.gz KFGSMEJCZZYNNG-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ncnc2cc[nH]c12 40448451 166009502 /nfs/dbraw/zinc/00/95/02/166009502.db2.gz GIEGPOBSICWSPU-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN Brc1cnc2n[nH]nc2c1 19857217 166009549 /nfs/dbraw/zinc/00/95/49/166009549.db2.gz YKWWQNVTTSHHGH-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vitro ADAARN Brc1cnoc1 4235230 166009596 /nfs/dbraw/zinc/00/95/96/166009596.db2.gz IRDVIGFQMLUJAM-UHFFFAOYSA-N 0 0 147.959 1.437 50 0 in-vitro ADAARN Brc1nnc2ccccn12 39193569 166009604 /nfs/dbraw/zinc/00/96/04/166009604.db2.gz BOKHADJFZUWNSH-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1ccon1 30677654 166009619 /nfs/dbraw/zinc/00/96/19/166009619.db2.gz GQMPHUXGZCDVGQ-UHFFFAOYSA-N 0 0 147.959 1.437 50 0 in-vitro ADAARN Brc1ncnn2cccc12 44136793 166009626 /nfs/dbraw/zinc/00/96/26/166009626.db2.gz YQVMCGYJLCKMEN-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1cnc2ocnc2c1 41209753 166009700 /nfs/dbraw/zinc/00/97/00/166009700.db2.gz ZFNFJJDYESCFHJ-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 in-vitro ADAARN Brc1cnc2c(c1)NCC2 89212377 166009731 /nfs/dbraw/zinc/00/97/31/166009731.db2.gz BIRKDOWDMXGMJW-UHFFFAOYSA-N 0 0 199.051 1.812 50 0 ADAARN Brc1cnn2ccncc12 95831402 166009738 /nfs/dbraw/zinc/00/97/38/166009738.db2.gz BQEQQUBYZMIBOT-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1nc2cccnc2[nH]1 95093406 166009756 /nfs/dbraw/zinc/00/97/56/166009756.db2.gz FINBQSYQJRHYSA-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN Brc1cncnc1 967317 166009772 /nfs/dbraw/zinc/00/97/72/166009772.db2.gz GYCPLYCTMDTEPU-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1ccnc2n[nH]cc12 38538116 166009802 /nfs/dbraw/zinc/00/98/02/166009802.db2.gz JVFQAGXECPOKFX-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccc2nonc2c1 158675 166009809 /nfs/dbraw/zinc/00/98/09/166009809.db2.gz ZWDFFESFCIACQC-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 in-vitro ADAARN Brc1nccn1C1CC1 58520535 166009815 /nfs/dbraw/zinc/00/98/15/166009815.db2.gz VYOKFMUUKWPBAJ-UHFFFAOYSA-N 0 0 187.040 1.981 50 0 ADAARN Brc1nccc2n[nH]cc12 87493330 166009839 /nfs/dbraw/zinc/00/98/39/166009839.db2.gz OPTKCRUGKAZNCI-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccn2nccc2n1 64033446 166009841 /nfs/dbraw/zinc/00/98/41/166009841.db2.gz DIYTVASYDOBYQA-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccc2ncnn2c1 12471795 166009849 /nfs/dbraw/zinc/00/98/49/166009849.db2.gz CXRXKDSDRWLKTK-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1[nH]nc2nccnc12 40448765 166009850 /nfs/dbraw/zinc/00/98/50/166009850.db2.gz TVXWHRBXOWQEJD-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vitro ADAARN Brc1cnc2nccn2c1 16125217 166009855 /nfs/dbraw/zinc/00/98/55/166009855.db2.gz BQMWMOQCMFLRQQ-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1nccn2ccnc12 34076430 166009856 /nfs/dbraw/zinc/00/98/56/166009856.db2.gz ONYMKASWIDXNGH-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1[nH]nc2cccnc12 35270071 166009858 /nfs/dbraw/zinc/00/98/58/166009858.db2.gz SXDNKFXWUFUOBP-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccnnc1 26439052 166009876 /nfs/dbraw/zinc/00/98/76/166009876.db2.gz BZJSAOCTEXRSME-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1ccn2cnnc2c1 44831678 166009880 /nfs/dbraw/zinc/00/98/80/166009880.db2.gz JDEILNJRIPGRER-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ncnc2n[nH]cc12 40448442 166009888 /nfs/dbraw/zinc/00/98/88/166009888.db2.gz HOMHDMLNECTTGL-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vitro ADAARN Brc1nccc2c[nH]nc12 45067963 166009936 /nfs/dbraw/zinc/00/99/36/166009936.db2.gz TZZAHSRLUFTAFW-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnn2c1NCC2 1725036 166009960 /nfs/dbraw/zinc/00/99/60/166009960.db2.gz XXESRZTZFPKCDG-UHFFFAOYSA-N 0 0 188.028 1.071 50 0 ADAARN Brc1cccc2nonc12 32234237 166009972 /nfs/dbraw/zinc/00/99/72/166009972.db2.gz FXQKWDMHOOXMRV-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 in-vitro ADAARN Brc1cnc2ccnn2c1 44682172 166010047 /nfs/dbraw/zinc/01/00/47/166010047.db2.gz VDHTXLUCUNPVLO-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1cnc2ncoc2c1 71289190 166010055 /nfs/dbraw/zinc/01/00/55/166010055.db2.gz LUCOFXKHJMMXQZ-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 in-vitro ADAARN Brc1ccc[nH]1 39188976 166010065 /nfs/dbraw/zinc/01/00/65/166010065.db2.gz SAQAERNKMHATDZ-UHFFFAOYSA-N 0 0 145.987 1.777 50 0 ADAARN Brc1ccc2nccn2n1 67425267 166010076 /nfs/dbraw/zinc/01/00/76/166010076.db2.gz CFUOULAGZMUPNF-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1nc2ccccn2n1 71863916 166010154 /nfs/dbraw/zinc/01/01/54/166010154.db2.gz MJUSCWWLVUDRHT-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cn2ccnc2cn1 20358109 166010190 /nfs/dbraw/zinc/01/01/90/166010190.db2.gz KKMWDXNBIKMCEH-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cnc2ncccn12 3883867 166010208 /nfs/dbraw/zinc/01/02/08/166010208.db2.gz GNHZXUKWLSWKHB-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccccn1 158586 166010222 /nfs/dbraw/zinc/01/02/22/166010222.db2.gz IMRWILPUOVGIMU-UHFFFAOYSA-N 0 0 157.998 1.844 50 0 in-vitro ADAARN Brc1nnc(C2CC2)o1 71500319 166010253 /nfs/dbraw/zinc/01/02/53/166010253.db2.gz CDPWXZZYEQFJFI-UHFFFAOYSA-N 0 0 189.012 1.710 50 0 in-vitro ADAARN Brc1c[nH]cc2ncnc1-2 26459890 166010266 /nfs/dbraw/zinc/01/02/66/166010266.db2.gz UOGAFIAGSJONEX-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccsn1 34529590 166010304 /nfs/dbraw/zinc/01/03/04/166010304.db2.gz OTNWEAKNUYQUKP-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 in-vitro ADAARN Brc1cnc2nc[nH]c2n1 88189329 166010328 /nfs/dbraw/zinc/01/03/28/166010328.db2.gz GXPYKUNCAMSMDZ-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vitro ADAARN Brc1ccnc2c[nH]nc12 80441547 166010382 /nfs/dbraw/zinc/01/03/82/166010382.db2.gz UYPCJEWLLVESSX-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnc2n[nH]cc2c1 2547938 166010440 /nfs/dbraw/zinc/01/04/40/166010440.db2.gz BASYLPMLKGQZOG-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccc2c[nH]nc2n1 80441521 166010450 /nfs/dbraw/zinc/01/04/50/166010450.db2.gz GRLXWXRTASHOBS-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1cnc2n1CCC2 16124762 166010455 /nfs/dbraw/zinc/01/04/55/166010455.db2.gz PDWIPFQOYQLXTK-UHFFFAOYSA-N 0 0 187.040 1.592 50 0 in-vitro ADAARN Brc1ccns1 34929291 166010486 /nfs/dbraw/zinc/01/04/86/166010486.db2.gz XNONRNKAYRHZDJ-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 ADAARN Brc1nncs1 4277253 166010494 /nfs/dbraw/zinc/01/04/94/166010494.db2.gz DQBCRVIBTFHJLM-UHFFFAOYSA-N 0 0 165.015 1.301 50 0 in-vitro ADAARN Brc1ncccn1 1569572 166010510 /nfs/dbraw/zinc/01/05/10/166010510.db2.gz PGFIHORVILKHIA-UHFFFAOYSA-N 0 0 158.986 1.239 50 0 in-vitro ADAARN Brc1cnc2c(c1)CCN2 19045854 166010522 /nfs/dbraw/zinc/01/05/22/166010522.db2.gz UZGNFPCHQUHZAI-UHFFFAOYSA-N 0 0 199.051 1.812 50 0 in-vitro ADAARN Brc1cncn1C1CC1 95829790 166010550 /nfs/dbraw/zinc/01/05/50/166010550.db2.gz YIXZAZVJTMUAKO-UHFFFAOYSA-N 0 0 187.040 1.981 50 0 ADAARN Brc1ccnc2c1CCN2 95764015 166010561 /nfs/dbraw/zinc/01/05/61/166010561.db2.gz QMLSOSJYPRBJCX-UHFFFAOYSA-N 0 0 199.051 1.812 50 0 in-vitro ADAARN Brc1ncco1 34410770 166010573 /nfs/dbraw/zinc/01/05/73/166010573.db2.gz YCHPNSOKVRTPES-UHFFFAOYSA-N 0 0 147.959 1.437 50 0 in-vitro ADAARN Brc1cncc2ncoc12 95830166 166010595 /nfs/dbraw/zinc/01/05/95/166010595.db2.gz DRWOBNSSVJNXJC-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 ADAARN Brc1cccnc1 158591 166010606 /nfs/dbraw/zinc/01/06/06/166010606.db2.gz NYPYPOZNGOXYSU-UHFFFAOYSA-N 0 0 157.998 1.844 50 0 in-vitro ADAARN Brc1cnc2c[nH]nc2c1 32915118 166010645 /nfs/dbraw/zinc/01/06/45/166010645.db2.gz FONNZZMIJPHSJP-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccnc2ccnn12 79031971 166010704 /nfs/dbraw/zinc/01/07/04/166010704.db2.gz YJWUFQQFTWOGBS-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1cccc2ncnn12 30677880 166010709 /nfs/dbraw/zinc/01/07/09/166010709.db2.gz FTRKHVUBTUHSQK-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1ccn2ncnc2c1 30677876 166010724 /nfs/dbraw/zinc/01/07/24/166010724.db2.gz VGJYOOVSVQHZPL-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cscn1 4198774 166010726 /nfs/dbraw/zinc/01/07/26/166010726.db2.gz VDTIGYKLTROQAH-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 in-vitro ADAARN Brc1nccs1 1592420 166010736 /nfs/dbraw/zinc/01/07/36/166010736.db2.gz RXNZFHIEDZEUQM-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 in-vitro ADAARN Brc1nccn2nccc12 72233167 166010740 /nfs/dbraw/zinc/01/07/40/166010740.db2.gz VLNBPLSGORMPBW-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN Brc1cccc2nncn12 38538082 166010748 /nfs/dbraw/zinc/01/07/48/166010748.db2.gz HKIWBYJVFCZPIW-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 in-vitro ADAARN C#Cc1cccc(N2C(=O)C=CC2=O)c1 100232 166042492 /nfs/dbraw/zinc/04/24/92/166042492.db2.gz ZZZLOLMQTUYXDM-UHFFFAOYSA-N 0 0 197.193 1.097 50 0 ADAARN C(=C/c1ccco1)\CN1CCOCC1 23281846 166043629 /nfs/dbraw/zinc/04/36/29/166043629.db2.gz QCVZBQYHXWRXGO-HNQUOIGGSA-N 0 0 193.246 1.625 50 0 ADAARN C(=C/c1ccccc1)\Cn1cncn1 408010 166044422 /nfs/dbraw/zinc/04/44/22/166044422.db2.gz QIXCXMCTKPLSML-QPJJXVBHSA-N 0 0 185.230 1.992 50 0 ADAARN C(=C/N1CCOCC1)\c1ccccc1 71773607 166044760 /nfs/dbraw/zinc/04/47/60/166044760.db2.gz XWLLGMTXHZNRDQ-VOTSOKGWSA-N 0 0 189.258 1.990 50 0 ADAARN C/C(=C/c1ccccc1)CC(N)=O 2029423 166048552 /nfs/dbraw/zinc/04/85/52/166048552.db2.gz KAJZGRFYZKWYDX-CLFYSBASSA-N 0 0 175.231 1.965 50 0 ADAARN C/C(=C/C(N)=O)C(C)(C)C 1689849 166049036 /nfs/dbraw/zinc/04/90/36/166049036.db2.gz IVZXTSKOMNRMCD-WAYWQWQTSA-N 0 0 141.214 1.464 50 0 in-vitro ADAARN C/C(=C/CC[C@H](C)CCO)CO 43762784 166049056 /nfs/dbraw/zinc/04/90/56/166049056.db2.gz FZBXHGXRUNRMTQ-QFQXNISHSA-N 0 0 172.268 1.724 50 0 ADAARN C/C(=C\C(N)=O)C(C)(C)C 4742574 166049683 /nfs/dbraw/zinc/04/96/83/166049683.db2.gz IVZXTSKOMNRMCD-AATRIKPKSA-N 0 0 141.214 1.464 50 0 in-vitro ADAARN C/C(=C\Br)CO 12416533 166049747 /nfs/dbraw/zinc/04/97/47/166049747.db2.gz VFZCSFMDONRPQB-DUXPYHPUSA-N 0 0 151.003 1.277 50 0 in-vitro ADAARN C/C(=C\C(N)=O)c1ccccc1 71772962 166049992 /nfs/dbraw/zinc/04/99/92/166049992.db2.gz MPKSATATGYKQTP-BQYQJAHWSA-N 0 0 161.204 1.575 50 0 ADAARN C/C(=C\C[C@H](C)O)CN1CCOCC1 19877893 166051594 /nfs/dbraw/zinc/05/15/94/166051594.db2.gz KTWDFYADAJXZMB-LFJXOHPOSA-N 0 0 199.294 1.036 50 0 ADAARN C/C(=C\C[C@@H](C)O)CN1CCOCC1 19877892 166051832 /nfs/dbraw/zinc/05/18/32/166051832.db2.gz KTWDFYADAJXZMB-JNZVDCKRSA-N 0 0 199.294 1.036 50 0 ADAARN C/C(=C\CO)[Si](C)(C)C 169832265 166052003 /nfs/dbraw/zinc/05/20/03/166052003.db2.gz GKOGHVIVVDWESU-FNORWQNLSA-N 0 0 144.290 1.802 50 0 ADAARN C/C(=C\c1ccccc1)CC(N)=O 33844914 166052250 /nfs/dbraw/zinc/05/22/50/166052250.db2.gz KAJZGRFYZKWYDX-VQHVLOKHSA-N 0 0 175.231 1.965 50 0 in-vitro ADAARN C/C(Cl)=C/CN1CCOCC1 20806522 166056278 /nfs/dbraw/zinc/05/62/78/166056278.db2.gz YVLRODSZQFGBAV-WAPJZHGLSA-N 0 0 175.659 1.461 50 0 ADAARN C/C=C(\C)C(=O)OC(C)C 2566029 166058976 /nfs/dbraw/zinc/05/89/76/166058976.db2.gz VUPBIVVRPJDWNW-FNORWQNLSA-N 0 0 142.198 1.904 50 0 ADAARN C/C=C(\C)C(=O)OC 12358698 166059092 /nfs/dbraw/zinc/05/90/92/166059092.db2.gz YYJWBYNQJLBIGS-SNAWJCMRSA-N 0 0 114.144 1.126 50 0 ADAARN C/C=C(\Br)C(=O)OC 2584407 166059151 /nfs/dbraw/zinc/05/91/51/166059151.db2.gz DMKWWKUPZZAUQL-ARJAWSKDSA-N 0 0 179.013 1.458 50 0 in-vitro ADAARN C/C=C(\C)[C@H](O)CC(=O)OCC 3124978 166059172 /nfs/dbraw/zinc/05/91/72/166059172.db2.gz QELGBWNTBSXPOI-RXLGXGPVSA-N 0 0 172.224 1.267 50 0 ADAARN C/C=C(\C)C(=O)OCCCCO 87492935 166059703 /nfs/dbraw/zinc/05/97/03/166059703.db2.gz QTMYSQFCIUGVEG-FPYGCLRLSA-N 0 0 172.224 1.268 50 0 ADAARN C/C=C(\C)C(=O)OCCC 2566033 166059905 /nfs/dbraw/zinc/05/99/05/166059905.db2.gz RZWMDOQSXWAAMC-FNORWQNLSA-N 0 0 142.198 1.906 50 0 ADAARN C/C=C(\C)CN1CCN(C(C)=O)CC1 23281818 166060041 /nfs/dbraw/zinc/06/00/41/166060041.db2.gz XSXUTVWZTNHIBH-ONNFQVAWSA-N 0 0 196.294 1.117 50 0 ADAARN C/C=C(\C)[C@@H](O)CC(=O)OCC 3124976 166060279 /nfs/dbraw/zinc/06/02/79/166060279.db2.gz QELGBWNTBSXPOI-IPWDFOCMSA-N 0 0 172.224 1.267 50 0 ADAARN C/C=C/C=C\[C@@H](C)O 43762117 166060918 /nfs/dbraw/zinc/06/09/18/166060918.db2.gz HOYTUZSQPWVIAK-FRXMCEDWSA-N 0 0 112.172 1.500 50 0 ADAARN C/C=C/C=C/COC(C)=O 2039490 166061619 /nfs/dbraw/zinc/06/16/19/166061619.db2.gz PXVKYPFROMBALG-VNKDHWASSA-N 0 0 140.182 1.682 50 0 endogenous,in-man ADAARN C/C=C/C=C\CO 13546465 166061787 /nfs/dbraw/zinc/06/17/87/166061787.db2.gz MEIRRNXMZYDVDW-IAROGAJJSA-N 0 0 98.145 1.111 50 0 ADAARN C/C=C/C=C\COC(C)=O 31484904 166061825 /nfs/dbraw/zinc/06/18/25/166061825.db2.gz PXVKYPFROMBALG-ICWBMWKASA-N 0 0 140.182 1.682 50 0 ADAARN C/C=C/C=C/CO 2041062 166061847 /nfs/dbraw/zinc/06/18/47/166061847.db2.gz MEIRRNXMZYDVDW-MQQKCMAXSA-N 0 0 98.145 1.111 50 0 in-vitro,metabolite ADAARN C/C=C/C=C\[C@H](C)O 43762118 166061859 /nfs/dbraw/zinc/06/18/59/166061859.db2.gz HOYTUZSQPWVIAK-LRSRSJHMSA-N 0 0 112.172 1.500 50 0 ADAARN C/C=C/COC(C)=O 2168392 166063707 /nfs/dbraw/zinc/06/37/07/166063707.db2.gz WNHXJHGRIHUOTG-ONEGZZNKSA-N 0 0 114.144 1.126 50 0 ADAARN C/C=C/COC(=O)n1ccnc1 95100094 166063712 /nfs/dbraw/zinc/06/37/12/166063712.db2.gz JGNHUWISNXLDCV-NSCUHMNNSA-N 0 0 166.180 1.444 50 0 ADAARN C/C=C/OCC 1693281 166064605 /nfs/dbraw/zinc/06/46/05/166064605.db2.gz XDHOEHJVXXTEDV-HWKANZROSA-N 0 0 86.134 1.557 50 0 in-vitro ADAARN C/C=C/Cl 1693304 166064816 /nfs/dbraw/zinc/06/48/16/166064816.db2.gz OWXJKYNZGFSVRC-NSCUHMNNSA-N 0 0 76.526 1.759 50 0 ADAARN C/C=C/[C@H](O)CCC 2164155 166064858 /nfs/dbraw/zinc/06/48/58/166064858.db2.gz DODCYMXUZOEOQF-MZTFZBDOSA-N 0 0 114.188 1.724 50 0 ADAARN C/C=C/S(=O)(=O)c1ccc(N)cc1 4704601 166064960 /nfs/dbraw/zinc/06/49/60/166064960.db2.gz OJTNXVJBWLWSNK-FARCUNLSSA-N 0 0 197.259 1.576 50 0 ADAARN C/C=C/OC 2386353 166065230 /nfs/dbraw/zinc/06/52/30/166065230.db2.gz QHMVQKOXILNZQR-ONEGZZNKSA-N 0 0 72.107 1.166 50 0 ADAARN C/C=C/[C@@H](O)CCC 2164152 166065401 /nfs/dbraw/zinc/06/54/01/166065401.db2.gz DODCYMXUZOEOQF-OHCKJTPYSA-N 0 0 114.188 1.724 50 0 ADAARN C/C=C/N1C(=O)c2ccccc2C1=O 71774349 166065418 /nfs/dbraw/zinc/06/54/18/166065418.db2.gz RQGWOIYIEIOALO-FARCUNLSSA-N 0 0 187.198 1.816 50 0 ADAARN C/C=C/S(=O)(=O)c1ccccc1 1722039 166065746 /nfs/dbraw/zinc/06/57/46/166065746.db2.gz BWSNBXGFQGTUOK-KRXBUXKQSA-N 0 0 182.244 1.994 50 0 ADAARN C/C=C1\CN(Cc2ccccc2)C1=O 38865935 166067091 /nfs/dbraw/zinc/06/70/91/166067091.db2.gz YMEXRJDKXRXBNF-BIIKFXOESA-N 0 0 187.242 1.975 50 0 ADAARN C/C=C/n1nnc2ccccc21 5282691 166067290 /nfs/dbraw/zinc/06/72/90/166067290.db2.gz DRWHCTRTNUOACY-FARCUNLSSA-N 0 0 159.192 1.922 50 0 ADAARN C/C=C\C(=O)O[C@H](C)COCCC 4530938 166068305 /nfs/dbraw/zinc/06/83/05/166068305.db2.gz CWQGZCDGEMKQAA-XTULLQBASA-N 0 0 186.251 1.921 50 0 ADAARN C/C=C\C(OCC)OCC 13380306 166068479 /nfs/dbraw/zinc/06/84/79/166068479.db2.gz ZUMISMXLQDKQDS-DAXSKMNVSA-N 0 0 144.214 1.962 50 0 ADAARN C/C=C\C(=O)O[C@@H](C)COCCC 4530939 166068527 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166154453 /nfs/dbraw/zinc/15/44/53/166154453.db2.gz FEHCAXYVAIQYCK-UHFFFAOYSA-N 0 0 187.242 1.757 50 0 ADAARN C=CC(=O)NCC1CCCCC1 34402376 166154802 /nfs/dbraw/zinc/15/48/02/166154802.db2.gz XJKTZVTYQXQHHB-UHFFFAOYSA-N 0 0 167.252 1.869 50 0 in-vitro ADAARN C=CC(=O)NC(C)(C)C 1680818 166154985 /nfs/dbraw/zinc/15/49/85/166154985.db2.gz XFHJDMUEHUHAJW-UHFFFAOYSA-N 0 0 127.187 1.087 50 0 in-vitro ADAARN C=CC(=O)N1CCO[C@H]2CCCC[C@H]21 37832150 166155004 /nfs/dbraw/zinc/15/50/04/166155004.db2.gz NSNHBZCXTHOXMW-ZJUUUORDSA-N 0 0 195.262 1.342 50 0 ADAARN C=CC(=O)NCC1CCC1 36334849 166155006 /nfs/dbraw/zinc/15/50/06/166155006.db2.gz IBDGTLLMJAURSH-UHFFFAOYSA-N 0 0 139.198 1.089 50 0 ADAARN C=CC(=O)N1CCc2ccccc21 36334122 166155008 /nfs/dbraw/zinc/15/50/08/166155008.db2.gz MBODXUXQQPORNR-UHFFFAOYSA-N 0 0 173.215 1.762 50 0 in-vitro ADAARN C=CC(=O)NC(C)(C)CC(C)=O 1717544 166155047 /nfs/dbraw/zinc/15/50/47/166155047.db2.gz OMNKZBIFPJNNIO-UHFFFAOYSA-N 0 0 169.224 1.046 50 0 in-vitro ADAARN 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/nfs/dbraw/zinc/15/62/62/166156262.db2.gz ZAFZRVWMRSEQCX-WDEREUQCSA-N 0 0 187.242 1.845 50 0 ADAARN C=CC(=O)NCc1ccc(C)s1 50226527 166156485 /nfs/dbraw/zinc/15/64/85/166156485.db2.gz OYERALAREFOCHQ-UHFFFAOYSA-N 0 0 181.260 1.859 50 0 ADAARN C=CC(=O)N[C@@H](C)c1cccc(O)c1 37001603 166156513 /nfs/dbraw/zinc/15/65/13/166156513.db2.gz PDILTNCCYXWZRH-QMMMGPOBSA-N 0 0 191.230 1.755 50 0 ADAARN C=CC(=O)N[C@@H]1CCCC[C@@H]1C 36334118 166156559 /nfs/dbraw/zinc/15/65/59/166156559.db2.gz IRAHEYWURCHCIO-DTWKUNHWSA-N 0 0 167.252 1.867 50 0 ADAARN C=CC(=O)N[C@@H](CO)c1ccccc1 63000529 166156634 /nfs/dbraw/zinc/15/66/34/166156634.db2.gz VRRHHXRRTSZQQL-JTQLQIEISA-N 0 0 191.230 1.022 50 0 ADAARN C=CC(=O)Nc1cc(C)cc(C)n1 38416112 166156886 /nfs/dbraw/zinc/15/68/86/166156886.db2.gz AUCUAZQZSBAJPD-UHFFFAOYSA-N 0 0 176.219 1.823 50 0 ADAARN C=CC(=O)NCc1cccc(OC)c1 36334369 166156992 /nfs/dbraw/zinc/15/69/92/166156992.db2.gz DEIOOKRZULAQBV-UHFFFAOYSA-N 0 0 191.230 1.497 50 0 ADAARN C=CC(=O)N[C@H]1CCCc2occc21 40801617 166157124 /nfs/dbraw/zinc/15/71/24/166157124.db2.gz BGLVUADLSAIYRR-VIFPVBQESA-N 0 0 191.230 1.959 50 0 ADAARN C=CC(=O)NCc1ccccc1 2146763 166157466 /nfs/dbraw/zinc/15/74/66/166157466.db2.gz OHLHOLGYGRKZMU-UHFFFAOYSA-N 0 0 161.204 1.489 50 0 in-vitro ADAARN C=CC(=O)N[C@@H]1CCCc2occc21 40801613 166157524 /nfs/dbraw/zinc/15/75/24/166157524.db2.gz BGLVUADLSAIYRR-SECBINFHSA-N 0 0 191.230 1.959 50 0 ADAARN C=CC(=O)Nc1cc(N)ccc1F 36278090 166157559 /nfs/dbraw/zinc/15/75/59/166157559.db2.gz QIKIAJNORQVISB-UHFFFAOYSA-N 0 0 180.182 1.532 50 0 in-vitro ADAARN C=CC(=O)Nc1cc(C)on1 32626742 166157578 /nfs/dbraw/zinc/15/75/78/166157578.db2.gz WMKYFMQVPQEVFU-UHFFFAOYSA-N 0 0 152.153 1.108 50 0 in-vitro ADAARN C=CC(=O)N[C@H](C)c1cnn(C)c1C 37000100 166157621 /nfs/dbraw/zinc/15/76/21/166157621.db2.gz KLJKRWQIRVCUIM-SSDOTTSWSA-N 0 0 193.250 1.092 50 0 ADAARN C=CC(=O)N[C@H]1CCCC[C@@H]1C 36334116 166157633 /nfs/dbraw/zinc/15/76/33/166157633.db2.gz IRAHEYWURCHCIO-IUCAKERBSA-N 0 0 167.252 1.867 50 0 ADAARN C=CC(=O)Nc1cc(C(C)C)no1 36334874 166157676 /nfs/dbraw/zinc/15/76/76/166157676.db2.gz WDBGPPPJLPXXHZ-UHFFFAOYSA-N 0 0 180.207 1.923 50 0 ADAARN C=CC(=O)N[C@H]1CCCC[C@H]1C 36334115 166157686 /nfs/dbraw/zinc/15/76/86/166157686.db2.gz IRAHEYWURCHCIO-BDAKNGLRSA-N 0 0 167.252 1.867 50 0 ADAARN C=CC(=O)N[C@H](CO)c1ccccc1 63000530 166157738 /nfs/dbraw/zinc/15/77/38/166157738.db2.gz VRRHHXRRTSZQQL-SNVBAGLBSA-N 0 0 191.230 1.022 50 0 ADAARN C=CC(=O)OC(C)(C)C 1577265 166158006 /nfs/dbraw/zinc/15/80/06/166158006.db2.gz ISXSCDLOGDJUNJ-UHFFFAOYSA-N 0 0 128.171 1.514 50 0 ADAARN C=CC(=O)OCC(F)(F)C(F)F 2584317 166158011 /nfs/dbraw/zinc/15/80/11/166158011.db2.gz VHJHZYSXJKREEE-UHFFFAOYSA-N 0 0 186.104 1.616 50 0 in-vitro ADAARN C=CC(=O)Nc1ccc(OC)nc1 36334099 166158057 /nfs/dbraw/zinc/15/80/57/166158057.db2.gz QSEGZGHGAISHTO-UHFFFAOYSA-N 0 0 178.191 1.215 50 0 ADAARN C=CC(=O)OCCCCCCO 5192790 166158080 /nfs/dbraw/zinc/15/80/80/166158080.db2.gz OCIFJWVZZUDMRL-UHFFFAOYSA-N 0 0 172.224 1.268 50 0 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166224624 /nfs/dbraw/zinc/22/46/24/166224624.db2.gz LOMHPDKAIATDPF-UHFFFAOYSA-N 0 0 140.573 1.773 50 0 ADAARN C=Cc1cccnc1F 209822495 166224647 /nfs/dbraw/zinc/22/46/47/166224647.db2.gz FKXCZRQUUBWFCO-UHFFFAOYSA-N 0 0 123.130 1.864 50 0 ADAARN C=Cc1cccnc1N 39054275 166224656 /nfs/dbraw/zinc/22/46/56/166224656.db2.gz JFAHJNALCSSUGN-UHFFFAOYSA-N 0 0 120.155 1.307 50 0 ADAARN C=Cn1cc(C=O)c(C)n1 849609 166224674 /nfs/dbraw/zinc/22/46/74/166224674.db2.gz MGWNBNOCZFGASD-UHFFFAOYSA-N 0 0 136.154 1.105 50 0 ADAARN C=Cc1nc(OC)cc(OC)n1 95093054 166224689 /nfs/dbraw/zinc/22/46/89/166224689.db2.gz RVXNNXWHBOTAFA-UHFFFAOYSA-N 0 0 166.180 1.137 50 0 in-vitro ADAARN C=Cc1ccncc1 1769024 166224693 /nfs/dbraw/zinc/22/46/93/166224693.db2.gz KFDVPJUYSDEJTH-UHFFFAOYSA-N 0 0 105.140 1.725 50 0 in-vitro ADAARN C=Cc1ncccc1C(=O)OC 98086103 166224695 /nfs/dbraw/zinc/22/46/95/166224695.db2.gz NAZOSVZGLIDALI-UHFFFAOYSA-N 0 0 163.176 1.511 50 0 ADAARN C=Cc1nccnc1C 1435981 166224729 /nfs/dbraw/zinc/22/47/29/166224729.db2.gz QNTVHLKUWSRHIO-UHFFFAOYSA-N 0 0 120.155 1.428 50 0 endogenous,in-man ADAARN C=Cc1cnccn1 152334 166224754 /nfs/dbraw/zinc/22/47/54/166224754.db2.gz KANZWHBYRHQMKZ-UHFFFAOYSA-N 0 0 106.128 1.120 50 0 in-vitro ADAARN C=Cc1cnn(C)c1 78210722 166224760 /nfs/dbraw/zinc/22/47/60/166224760.db2.gz NRUZFGSVBJNUEO-UHFFFAOYSA-N 0 0 108.144 1.063 50 0 in-vitro ADAARN C=Cc1ccoc1 5158062 166224778 /nfs/dbraw/zinc/22/47/78/166224778.db2.gz CYFIOEQOOFDASY-UHFFFAOYSA-N 0 0 94.113 1.923 50 0 ADAARN C=Cn1ccnc1C 394845 166224783 /nfs/dbraw/zinc/22/47/83/166224783.db2.gz BDHGFCVQWMDIQX-UHFFFAOYSA-N 0 0 108.144 1.292 50 0 in-vitro ADAARN C=Cc1cccnc1 2039882 166224792 /nfs/dbraw/zinc/22/47/92/166224792.db2.gz DPZYLEIWHTWHCU-UHFFFAOYSA-N 0 0 105.140 1.725 50 0 in-vitro ADAARN C=Cc1nc(C(C)=O)c(C)[nH]1 20283430 166224826 /nfs/dbraw/zinc/22/48/26/166224826.db2.gz QKFNEZWKQZMBEM-UHFFFAOYSA-N 0 0 150.181 1.564 50 0 in-vitro ADAARN C=Cc1ccco1 2003979 166224833 /nfs/dbraw/zinc/22/48/33/166224833.db2.gz QQBUHYQVKJQAOB-UHFFFAOYSA-N 0 0 94.113 1.923 50 0 ADAARN C=Cc1ncc(C(=O)OCC)o1 98179196 166224839 /nfs/dbraw/zinc/22/48/39/166224839.db2.gz RHKCNOBFNDEJTR-UHFFFAOYSA-N 0 0 167.164 1.494 50 0 ADAARN C=Cc1cnc2ccccn12 24551568 166224846 /nfs/dbraw/zinc/22/48/46/166224846.db2.gz WMQIKNOIHXVCOA-UHFFFAOYSA-N 0 0 144.177 1.977 50 0 ADAARN C=Cc1ncncc1Br 91366389 166224850 /nfs/dbraw/zinc/22/48/50/166224850.db2.gz SEDPESMXZNGSEC-UHFFFAOYSA-N 0 0 185.024 1.882 50 0 in-vitro ADAARN C=Cc1cncc(C)n1 32149475 166224859 /nfs/dbraw/zinc/22/48/59/166224859.db2.gz KZXOOWGVLDEHDT-UHFFFAOYSA-N 0 0 120.155 1.428 50 0 ADAARN C=Cn1cc(Cl)cn1 40162905 166224861 /nfs/dbraw/zinc/22/48/61/166224861.db2.gz YHIKJZWEAVLCHM-UHFFFAOYSA-N 0 0 128.562 1.637 50 0 ADAARN C=Cc1ccccn1 1769022 166224865 /nfs/dbraw/zinc/22/48/65/166224865.db2.gz KGIGUEBEKRSTEW-UHFFFAOYSA-N 0 0 105.140 1.725 50 0 in-vitro ADAARN C=Cc1cncnc1 32298910 166224917 /nfs/dbraw/zinc/22/49/17/166224917.db2.gz HXXVIKZQIFTJOQ-UHFFFAOYSA-N 0 0 106.128 1.120 50 0 ADAARN C=Cc1cncs1 34122633 166224927 /nfs/dbraw/zinc/22/49/27/166224927.db2.gz SZMYFESRCUFULU-UHFFFAOYSA-N 0 0 111.169 1.786 50 0 in-vitro ADAARN C=Cn1ncc(C=O)c1C 4866975 166226169 /nfs/dbraw/zinc/22/61/69/166226169.db2.gz IKBOKXLFAZAAKQ-UHFFFAOYSA-N 0 0 136.154 1.105 50 0 ADAARN C=Cn1cnc2ccccc2c1=O 518699 166226193 /nfs/dbraw/zinc/22/61/93/166226193.db2.gz OVFSZBJQQPPLIB-UHFFFAOYSA-N 0 0 172.187 1.497 50 0 ADAARN C=Cn1cnc2c(SC)ncnc21 30835799 166226437 /nfs/dbraw/zinc/22/64/37/166226437.db2.gz AQTFPLGSSXXKCP-UHFFFAOYSA-N 0 0 192.247 1.649 50 0 ADAARN C=Cn1nc(C)c2ccccc2c1=O 822834 166226465 /nfs/dbraw/zinc/22/64/65/166226465.db2.gz IPNGHXCPGPIEKH-UHFFFAOYSA-N 0 0 186.214 1.805 50 0 ADAARN CC(=N)c1c(O)cc(O)cc1O 100038314 166231824 /nfs/dbraw/zinc/23/18/24/166231824.db2.gz DGZVLIQCYZFBLF-UHFFFAOYSA-N 0 0 167.164 1.191 50 0 ADAARN CC(=O)C12CC(C(C)=O)(C1)C2 38312192 166234497 /nfs/dbraw/zinc/23/44/97/166234497.db2.gz VBZKYGFCGJCPCT-UHFFFAOYSA-N 0 0 152.193 1.335 50 0 in-vitro ADAARN CC(=O)C1(Br)CC1 39071462 166234501 /nfs/dbraw/zinc/23/45/01/166234501.db2.gz REWROPAHGVWQGQ-UHFFFAOYSA-N 0 0 163.014 1.503 50 0 in-vitro ADAARN CC(=O)C(F)(F)F 1693867 166234576 /nfs/dbraw/zinc/23/45/76/166234576.db2.gz FHUDAMLDXFJHJE-UHFFFAOYSA-N 0 0 112.050 1.138 50 0 in-vitro ADAARN CC(=O)C1(C)CCOCC1 149952584 166234828 /nfs/dbraw/zinc/23/48/28/166234828.db2.gz SMABWJMSNURPPV-UHFFFAOYSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN CC(=O)C(C)(C)C(C)=O 1675408 166235144 /nfs/dbraw/zinc/23/51/44/166235144.db2.gz SWGDHTSWHSSMLE-UHFFFAOYSA-N 0 0 128.171 1.191 50 0 ADAARN CC(=O)C(C)(C)Cl 1659967 166235370 /nfs/dbraw/zinc/23/53/70/166235370.db2.gz FTJRNNIDCLELRD-UHFFFAOYSA-N 0 0 120.579 1.593 50 0 ADAARN CC(=O)C1(C)CC1 1627116 166235423 /nfs/dbraw/zinc/23/54/23/166235423.db2.gz OQBCJXUAQQMTRW-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 ADAARN CC(=O)C1([NH3+])CCCCC1 4344130 166235432 /nfs/dbraw/zinc/23/54/32/166235432.db2.gz RQDNTWYRVSVNSZ-UHFFFAOYSA-N 0 0 141.214 1.237 50 0 in-vitro ADAARN CC(=O)C(Cl)(Cl)Cl 1641054 166235452 /nfs/dbraw/zinc/23/54/52/166235452.db2.gz SMZHKGXSEAGRTI-UHFFFAOYSA-N 0 0 161.415 1.946 50 0 in-vitro ADAARN CC(=O)C(F)(F)Cl 39410378 166235473 /nfs/dbraw/zinc/23/54/73/166235473.db2.gz UMUCWGONGYAOJJ-UHFFFAOYSA-N 0 0 128.505 1.407 50 0 ADAARN CC(=O)C(C)C 1699949 166235545 /nfs/dbraw/zinc/23/55/45/166235545.db2.gz SYBYTAAJFKOIEJ-UHFFFAOYSA-N 0 0 86.134 1.231 50 0 in-vitro,metabolite ADAARN CC(=O)C1(O)CCCCC1 1663843 166235583 /nfs/dbraw/zinc/23/55/83/166235583.db2.gz JKAKPUWJSRMKFH-UHFFFAOYSA-N 0 0 142.198 1.271 50 0 ADAARN CC(=O)C(F)(F)C(F)F 2530897 166235588 /nfs/dbraw/zinc/23/55/88/166235588.db2.gz LXHNMFBSYHBCLY-UHFFFAOYSA-N 0 0 144.067 1.476 50 0 in-vitro ADAARN CC(=O)C(F)(F)C(F)(F)F 1675519 166235593 /nfs/dbraw/zinc/23/55/93/166235593.db2.gz ZHJANTJICQVKOI-UHFFFAOYSA-N 0 0 162.057 1.773 50 0 in-vitro ADAARN CC(=O)C1(F)CC1 38292291 166235622 /nfs/dbraw/zinc/23/56/22/166235622.db2.gz AYGXRNZDYVFABZ-UHFFFAOYSA-N 0 0 102.108 1.078 50 0 in-vitro ADAARN CC(=O)C(CC1CCC1)=C(C)O 306146048 166235673 /nfs/dbraw/zinc/23/56/73/166235673.db2.gz PSWUUWDDKSMFRO-UHFFFAOYSA-N 0 0 168.236 1.971 50 0 ADAARN CC(=O)C1(Cl)CC1 22112861 166235732 /nfs/dbraw/zinc/23/57/32/166235732.db2.gz KADOHHPNWMXGNG-UHFFFAOYSA-N 0 0 118.563 1.347 50 0 ADAARN CC(=O)C1CCC1 2384765 166236776 /nfs/dbraw/zinc/23/67/76/166236776.db2.gz JPJOOTWNILDNAW-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN CC(=O)C1CCCC1 1681283 166236882 /nfs/dbraw/zinc/23/68/82/166236882.db2.gz LKENTYLPIUIMFG-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN CC(=O)C1CN(C(=O)OC(C)(C)C)C1 82911858 166236900 /nfs/dbraw/zinc/23/69/00/166236900.db2.gz KRFZYPWUCOYOML-UHFFFAOYSA-N 0 0 199.250 1.442 50 0 in-vitro ADAARN CC(O)=CC(=O)C(C)(C)C 4807339 166236964 /nfs/dbraw/zinc/23/69/64/166236964.db2.gz LCLCVVVHIPPHCG-UHFFFAOYSA-N 0 0 142.198 1.581 50 0 in-vitro ADAARN CC(=O)C1CCC2(CC1)OCCO2 95628503 166236976 /nfs/dbraw/zinc/23/69/76/166236976.db2.gz JQOQTIDXAITFEU-UHFFFAOYSA-N 0 0 184.235 1.509 50 0 in-vitro ADAARN CC(=O)C1CCSCC1 60258011 166237041 /nfs/dbraw/zinc/23/70/41/166237041.db2.gz DTDVABNLQCBXLH-UHFFFAOYSA-N 0 0 144.239 1.719 50 0 in-vitro ADAARN CC(=O)C1CCOCC1 39068351 166237232 /nfs/dbraw/zinc/23/72/32/166237232.db2.gz VNMXIOWPBADSIC-UHFFFAOYSA-N 0 0 128.171 1.002 50 0 in-vitro ADAARN CC(=O)C1C2CC=CCC1C2C(C)=O 44143725 166237325 /nfs/dbraw/zinc/23/73/25/166237325.db2.gz JFSJYVDSVXDHKK-UHFFFAOYSA-N 0 0 192.258 1.993 50 0 ADAARN CC(=O)CC(=O)NC1CCCCC1 564149 166238207 /nfs/dbraw/zinc/23/82/07/166238207.db2.gz FLCPERRDPXWFDK-UHFFFAOYSA-N 0 0 183.251 1.414 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1ccccc1F 237017 166238221 /nfs/dbraw/zinc/23/82/21/166238221.db2.gz SNNJOLBZQNBODQ-UHFFFAOYSA-N 0 0 195.193 1.743 50 0 in-vitro ADAARN CC(=O)CC(=O)OCc1ccccc1 1673347 166238243 /nfs/dbraw/zinc/23/82/43/166238243.db2.gz WOFAGNLBCJWEOE-UHFFFAOYSA-N 0 0 192.214 1.709 50 0 endogenous,in-man ADAARN CC(=O)CC(=O)OC1CCCCC1 1687994 166238326 /nfs/dbraw/zinc/23/83/26/166238326.db2.gz GJOSRMAVDXJBCZ-UHFFFAOYSA-N 0 0 184.235 1.841 50 0 ADAARN CC(=O)CC(=O)Nc1ccc(C)cc1 226125 166238358 /nfs/dbraw/zinc/23/83/58/166238358.db2.gz MJGLMEMIYDUEHA-UHFFFAOYSA-N 0 0 191.230 1.913 50 0 ADAARN CC(=O)CC(=O)NC1CCCC1 564150 166238361 /nfs/dbraw/zinc/23/83/61/166238361.db2.gz FRSZNJZKRMQMOU-UHFFFAOYSA-N 0 0 169.224 1.024 50 0 ADAARN CC(=O)CC(=O)N[C@H](C)CCC(C)C 1855910 166238483 /nfs/dbraw/zinc/23/84/83/166238483.db2.gz NDOJWLCHAUMMPF-SECBINFHSA-N 0 0 199.294 1.906 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1cccc(C)c1 236166 166238557 /nfs/dbraw/zinc/23/85/57/166238557.db2.gz MFAHORNLUJVSKK-UHFFFAOYSA-N 0 0 191.230 1.913 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1ncc(C)s1 6925340 166238587 /nfs/dbraw/zinc/23/85/87/166238587.db2.gz YNYWBNGSORXRHP-UHFFFAOYSA-N 0 0 198.247 1.369 50 0 ADAARN CC(=O)CC(=O)Oc1ccccc1 31308579 166238677 /nfs/dbraw/zinc/23/86/77/166238677.db2.gz PFENPVAFZTUOOM-UHFFFAOYSA-N 0 0 178.187 1.571 50 0 in-vitro ADAARN CC(=O)CC(=O)N1[C@H](C)CCC[C@H]1C 1700370 166238695 /nfs/dbraw/zinc/23/86/95/166238695.db2.gz CTCYPVYXWWAIJW-RKDXNWHRSA-N 0 0 197.278 1.755 50 0 ADAARN CC(=O)CC(=O)Nc1cccc(C)n1 564004 166238902 /nfs/dbraw/zinc/23/89/02/166238902.db2.gz RCUFPCZPNROCFP-UHFFFAOYSA-N 0 0 192.218 1.308 50 0 ADAARN CC(=O)CC(=O)Nc1cc(C)ccn1 8656444 166238946 /nfs/dbraw/zinc/23/89/46/166238946.db2.gz LYKNMRJOZGSSPV-UHFFFAOYSA-N 0 0 192.218 1.308 50 0 in-vitro ADAARN CC(O)=CC(=O)C1(C)CC1 87364765 166239026 /nfs/dbraw/zinc/23/90/26/166239026.db2.gz TVMNZCFYXCOIGC-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1nc(C)cs1 1620683 166239052 /nfs/dbraw/zinc/23/90/52/166239052.db2.gz YTHNCQICYKCLCC-UHFFFAOYSA-N 0 0 198.247 1.369 50 0 ADAARN CC(O)=CC(=O)OC(C)(C)C 1675679 166239112 /nfs/dbraw/zinc/23/91/12/166239112.db2.gz JKUYRAMKJLMYLO-UHFFFAOYSA-N 0 0 158.197 1.307 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1ccccc1 3594588 166239129 /nfs/dbraw/zinc/23/91/29/166239129.db2.gz DYRDKSSFIWVSNM-UHFFFAOYSA-N 0 0 177.203 1.604 50 0 in-vitro ADAARN CC(=O)CC(=O)OCCC(C)C 1850874 166239179 /nfs/dbraw/zinc/23/91/79/166239179.db2.gz XHRGPLDMNNGHCX-UHFFFAOYSA-N 0 0 172.224 1.555 50 0 endogenous,in-man ADAARN CC(=O)CC(=O)N1CCC[C@@H](C)C1 1655673 166239226 /nfs/dbraw/zinc/23/92/26/166239226.db2.gz IFEKQKFWZADYMY-MRVPVSSYSA-N 0 0 183.251 1.224 50 0 in-vitro ADAARN CC(O)=CC(=O)C1CCC1 72194354 166239243 /nfs/dbraw/zinc/23/92/43/166239243.db2.gz HKRKQPSKAPDZLT-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN CC(=O)CC(=O)N1CCC(C)CC1 1655674 166239255 /nfs/dbraw/zinc/23/92/55/166239255.db2.gz AAGZUVHKIKECLF-UHFFFAOYSA-N 0 0 183.251 1.224 50 0 ADAARN CC(=O)CC(=O)N1CCCC[C@H]1C 4578826 166239294 /nfs/dbraw/zinc/23/92/94/166239294.db2.gz JWNFIWRPCZDYNI-MRVPVSSYSA-N 0 0 183.251 1.367 50 0 in-vitro ADAARN CC(=O)CC(=O)OCC(C)C 2522787 166239296 /nfs/dbraw/zinc/23/92/96/166239296.db2.gz ZYXNLVMBIHVDRH-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 endogenous,in-man ADAARN CC(=O)CC(=O)N1[C@@H](C)CCC[C@@H]1C 4578697 166239397 /nfs/dbraw/zinc/23/93/97/166239397.db2.gz CTCYPVYXWWAIJW-IUCAKERBSA-N 0 0 197.278 1.755 50 0 ADAARN CC(=O)CC(F)(F)F 2555212 166239408 /nfs/dbraw/zinc/23/94/08/166239408.db2.gz BTXXTMOWISPQSJ-UHFFFAOYSA-N 0 0 126.077 1.528 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1ccc(F)cc1 1388166 166239409 /nfs/dbraw/zinc/23/94/09/166239409.db2.gz PCGMZJHAOYYUHF-UHFFFAOYSA-N 0 0 195.193 1.743 50 0 in-vitro ADAARN CC(=O)CC(=O)N(C)c1ccccc1 1665060 166239415 /nfs/dbraw/zinc/23/94/15/166239415.db2.gz IQYZGBSHBFRNED-UHFFFAOYSA-N 0 0 191.230 1.629 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1nccs1 28233 166239459 /nfs/dbraw/zinc/23/94/59/166239459.db2.gz IWMDVLIESVGDLX-UHFFFAOYSA-N 0 0 184.220 1.061 50 0 in-vitro ADAARN CC(O)=CC(=O)C(C)C 3848396 166239523 /nfs/dbraw/zinc/23/95/23/166239523.db2.gz KHZGUWAFFHXZLC-UHFFFAOYSA-N 0 0 128.171 1.191 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1cccc(F)c1 294063 166239554 /nfs/dbraw/zinc/23/95/54/166239554.db2.gz WNODWKRJSDXRKS-UHFFFAOYSA-N 0 0 195.193 1.743 50 0 in-vitro ADAARN CC(=O)CC(=O)N1CCC[C@H](C)C1 2159993 166239580 /nfs/dbraw/zinc/23/95/80/166239580.db2.gz IFEKQKFWZADYMY-QMMMGPOBSA-N 0 0 183.251 1.224 50 0 in-vitro ADAARN CC(=O)CC(=O)N1[C@@H](C)CCC[C@H]1C 17744707 166239588 /nfs/dbraw/zinc/23/95/88/166239588.db2.gz CTCYPVYXWWAIJW-DTORHVGOSA-N 0 0 197.278 1.755 50 0 ADAARN CC(=O)CC(=O)N1CCCCCC1 4775359 166239655 /nfs/dbraw/zinc/23/96/55/166239655.db2.gz FVCYDMFGFDHYDW-UHFFFAOYSA-N 0 0 183.251 1.368 50 0 in-vitro ADAARN CC(O)=CC(=O)Cc1ccccc1 6662266 166239673 /nfs/dbraw/zinc/23/96/73/166239673.db2.gz NROOHYGFTHTDFF-UHFFFAOYSA-N 0 0 176.215 1.777 50 0 ADAARN CC(O)=CC(=O)C(F)(F)F 100009340 166239771 /nfs/dbraw/zinc/23/97/71/166239771.db2.gz SHXHPUAKLCCLDV-UHFFFAOYSA-N 0 0 154.087 1.097 50 0 ADAARN CC(O)=CC(=O)CC(C)C 4262605 166239809 /nfs/dbraw/zinc/23/98/09/166239809.db2.gz IGMOYJSFRIASIE-UHFFFAOYSA-N 0 0 142.198 1.581 50 0 ADAARN CC(=O)CC(=O)NCc1ccccc1 52869 166239818 /nfs/dbraw/zinc/23/98/18/166239818.db2.gz KOHNUEXAOQRRPI-UHFFFAOYSA-N 0 0 191.230 1.282 50 0 in-vitro ADAARN CC(=O)CC(=O)Nc1ccccc1C 439455 166239981 /nfs/dbraw/zinc/23/99/81/166239981.db2.gz TVZIWRMELPWPPR-UHFFFAOYSA-N 0 0 191.230 1.913 50 0 in-vitro ADAARN CC(=O)CC(=O)N1CCCC[C@@H]1C 1655672 166239991 /nfs/dbraw/zinc/23/99/91/166239991.db2.gz JWNFIWRPCZDYNI-QMMMGPOBSA-N 0 0 183.251 1.367 50 0 in-vitro ADAARN CC(=O)CC(C)C 1482107 166240019 /nfs/dbraw/zinc/24/00/19/166240019.db2.gz NTIZESTWPVYFNL-UHFFFAOYSA-N 0 0 100.161 1.622 50 0 endogenous,in-man ADAARN CC(=O)CC(=O)Nc1ncccc1C 1655667 166240068 /nfs/dbraw/zinc/24/00/68/166240068.db2.gz VEHGQEGILVGGNB-UHFFFAOYSA-N 0 0 192.218 1.308 50 0 ADAARN CC(=O)CC(=O)Nc1cccc(O)c1 1649127 166240192 /nfs/dbraw/zinc/24/01/92/166240192.db2.gz NEHVFMRVVFBITB-UHFFFAOYSA-N 0 0 193.202 1.310 50 0 ADAARN CC(=O)CC(=O)N[C@@H](C)CCC(C)C 1736685 166240196 /nfs/dbraw/zinc/24/01/96/166240196.db2.gz NDOJWLCHAUMMPF-VIFPVBQESA-N 0 0 199.294 1.906 50 0 in-vitro ADAARN CC(O)=CC(=O)C(F)(F)Cl 100027757 166240210 /nfs/dbraw/zinc/24/02/10/166240210.db2.gz ZPBKLXPYUKILDE-UHFFFAOYSA-N 0 0 170.542 1.366 50 0 in-vitro ADAARN CC(=O)CC(=O)NC1CCCCCC1 1632759 166240246 /nfs/dbraw/zinc/24/02/46/166240246.db2.gz GNAZFTVQGVRDNE-UHFFFAOYSA-N 0 0 197.278 1.805 50 0 in-vitro ADAARN CC(=O)C=C(O)c1[nH]cc(C)c1C 100661250 166240282 /nfs/dbraw/zinc/24/02/82/166240282.db2.gz ZCONPMRAXZVJDA-UHFFFAOYSA-N 0 0 179.219 1.793 50 0 ADAARN CC(=O)CC1(C)CC1 19088130 166240709 /nfs/dbraw/zinc/24/07/09/166240709.db2.gz NBAOSBHFUTWCHC-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN CC(=O)CC1C(=O)CC(C)(C)CC1=O 100057809 166240783 /nfs/dbraw/zinc/24/07/83/166240783.db2.gz AIZYSTCNHMEEQO-UHFFFAOYSA-N 0 0 196.246 1.540 50 0 ADAARN CC(=O)CC1CCOCC1 53765735 166240794 /nfs/dbraw/zinc/24/07/94/166240794.db2.gz WVXIQCFMHLFAIM-UHFFFAOYSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN CC(=O)CC1CC1 19088133 166240856 /nfs/dbraw/zinc/24/08/56/166240856.db2.gz CTNXHXGIKSAADL-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN CC(=O)CC1CCC1 39244995 166240869 /nfs/dbraw/zinc/24/08/69/166240869.db2.gz DSZACMSTKNWDET-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 ADAARN CC(=O)CCCc1cccnc1 34140143 166241268 /nfs/dbraw/zinc/24/12/68/166241268.db2.gz DRNYVXCVAMTSMI-UHFFFAOYSA-N 0 0 163.220 1.993 50 0 in-vitro ADAARN CC(=O)CC[C@@H]1CCC(=O)C1 43198784 166241733 /nfs/dbraw/zinc/24/17/33/166241733.db2.gz CIKTZEPQXJOEOS-MRVPVSSYSA-N 0 0 154.209 1.725 50 0 ADAARN CC(=O)CCCc1ccccn1 14987856 166241766 /nfs/dbraw/zinc/24/17/66/166241766.db2.gz JNAQSIAPRPFYPX-UHFFFAOYSA-N 0 0 163.220 1.993 50 0 ADAARN CC(=O)CC[C@@H]1CC(=O)OC1(C)C 2045306 166241855 /nfs/dbraw/zinc/24/18/55/166241855.db2.gz AWQSAIIDOMEEOD-MRVPVSSYSA-N 0 0 184.235 1.697 50 0 in-vitro ADAARN CC(=O)CCOCC(C)C 2522786 166242049 /nfs/dbraw/zinc/24/20/49/166242049.db2.gz VDVQAHFUWSAGRT-UHFFFAOYSA-N 0 0 144.214 1.638 50 0 in-vitro ADAARN CC(=O)CC[C@H]1CCC(=O)C1 43198785 166242133 /nfs/dbraw/zinc/24/21/33/166242133.db2.gz CIKTZEPQXJOEOS-QMMMGPOBSA-N 0 0 154.209 1.725 50 0 ADAARN CC(=O)CCNC(=O)OC(C)(C)C 36220449 166242136 /nfs/dbraw/zinc/24/21/36/166242136.db2.gz KMENCUFZHDXKNM-UHFFFAOYSA-N 0 0 187.239 1.490 50 0 in-vitro ADAARN CC(=O)CCOC(C)C 2522789 166242138 /nfs/dbraw/zinc/24/21/38/166242138.db2.gz MEWOUXCWMNHTIZ-UHFFFAOYSA-N 0 0 130.187 1.391 50 0 in-vitro ADAARN CC(=O)CC[C@H]1CC(=O)OC1(C)C 1669601 166242355 /nfs/dbraw/zinc/24/23/55/166242355.db2.gz AWQSAIIDOMEEOD-QMMMGPOBSA-N 0 0 184.235 1.697 50 0 in-vitro ADAARN CC(=O)COC(=O)c1ccccc1 1687102 166243067 /nfs/dbraw/zinc/24/30/67/166243067.db2.gz JJANSRGIKCRCFG-UHFFFAOYSA-N 0 0 178.187 1.432 50 0 in-vitro ADAARN CC(=O)COC(C)C 37344643 166244026 /nfs/dbraw/zinc/24/40/26/166244026.db2.gz SICINPWJIHTHON-UHFFFAOYSA-N 0 0 116.160 1.000 50 0 in-vitro ADAARN CC(=O)COC(=O)c1ccccc1N 16138988 166244112 /nfs/dbraw/zinc/24/41/12/166244112.db2.gz RHEBHZMLKFWTOI-UHFFFAOYSA-N 0 0 193.202 1.015 50 0 ADAARN CC(=O)CCc1ccco1 2031376 166244143 /nfs/dbraw/zinc/24/41/43/166244143.db2.gz GGJUJWSDTDBTLX-UHFFFAOYSA-N 0 0 138.166 1.801 50 0 endogenous,in-man ADAARN CC(=O)CCc1ccc(O)cc1 154632 166244175 /nfs/dbraw/zinc/24/41/75/166244175.db2.gz NJGBTKGETPDVIK-UHFFFAOYSA-N 0 0 164.204 1.914 50 0 endogenous,in-man ADAARN CC(=O)CCn1ccnc1C 20439847 166244192 /nfs/dbraw/zinc/24/41/92/166244192.db2.gz MRJRDSXSZGRGPA-UHFFFAOYSA-N 0 0 152.197 1.171 50 0 in-vitro ADAARN CC(=O)CCc1ccncc1 39270885 166244337 /nfs/dbraw/zinc/24/43/37/166244337.db2.gz FTFBFLRZEAZBAU-UHFFFAOYSA-N 0 0 149.193 1.603 50 0 ADAARN CC(=O)COCCc1scnc1C 50159509 166244355 /nfs/dbraw/zinc/24/43/55/166244355.db2.gz GKQUEIKCWGDNBW-UHFFFAOYSA-N 0 0 199.275 1.600 50 0 ADAARN CC(=O)C[N@H+]1CCC[C@@H](C)C1 19091915 166244409 /nfs/dbraw/zinc/24/44/09/166244409.db2.gz AIGVNAXQRMSJGZ-MRVPVSSYSA-N 0 0 155.241 1.307 50 0 in-vitro ADAARN CC(=O)C[N@H+]1CCCC[C@@H]1C 5675875 166244484 /nfs/dbraw/zinc/24/44/84/166244484.db2.gz TVZDMAGYOIZJFB-QMMMGPOBSA-N 0 0 155.241 1.450 50 0 in-vitro ADAARN CC(=O)CCc1cccnc1 59527912 166244515 /nfs/dbraw/zinc/24/45/15/166244515.db2.gz OAUNKLBPKLZUSD-UHFFFAOYSA-N 0 0 149.193 1.603 50 0 in-vitro ADAARN CC(=O)CN1Cc2ccccc2C1 50911709 166244534 /nfs/dbraw/zinc/24/45/34/166244534.db2.gz PIAZIVHSPHAERV-UHFFFAOYSA-N 0 0 175.231 1.591 50 0 in-vitro ADAARN CC(=O)COCc1ccccc1 2387253 166244604 /nfs/dbraw/zinc/24/46/04/166244604.db2.gz YHMRKVGUSQWDGZ-UHFFFAOYSA-N 0 0 164.204 1.792 50 0 in-vitro ADAARN CC(=O)C[N@H+]1CCC[C@H](C)C1 19091920 166244986 /nfs/dbraw/zinc/24/49/86/166244986.db2.gz AIGVNAXQRMSJGZ-QMMMGPOBSA-N 0 0 155.241 1.307 50 0 in-vitro ADAARN CC(=O)CCc1ccccn1 39270884 166245136 /nfs/dbraw/zinc/24/51/36/166245136.db2.gz HNIUYWFFFOHMMX-UHFFFAOYSA-N 0 0 149.193 1.603 50 0 ADAARN CC(=O)CNC(=O)OC(C)(C)C 1613350 166245186 /nfs/dbraw/zinc/24/51/86/166245186.db2.gz OZGMUQGCAFEQOX-UHFFFAOYSA-N 0 0 173.212 1.100 50 0 in-vitro ADAARN CC(=O)CNC(=O)c1ccccc1 40173619 166245245 /nfs/dbraw/zinc/24/52/45/166245245.db2.gz ZTONKKHCXJTROW-UHFFFAOYSA-N 0 0 177.203 1.005 50 0 ADAARN CC(=O)C[N@H+]1CCCC[C@H]1C 5672481 166245317 /nfs/dbraw/zinc/24/53/17/166245317.db2.gz TVZDMAGYOIZJFB-MRVPVSSYSA-N 0 0 155.241 1.450 50 0 in-vitro ADAARN CC(=O)CN1Cc2ccccc2C1=O 50130888 166245426 /nfs/dbraw/zinc/24/54/26/166245426.db2.gz VOGQHWVHARAHPT-UHFFFAOYSA-N 0 0 189.214 1.231 50 0 in-vitro ADAARN CC(=O)CCc1ccc2c(c1)OCO2 52601 166245493 /nfs/dbraw/zinc/24/54/93/166245493.db2.gz TZJLGGWGVLADDN-UHFFFAOYSA-N 0 0 192.214 1.937 50 0 endogenous,in-man ADAARN CC(=O)COc1ccccc1 1577069 166245857 /nfs/dbraw/zinc/24/58/57/166245857.db2.gz QWAVNXZAQASOML-UHFFFAOYSA-N 0 0 150.177 1.654 50 0 in-vitro ADAARN CC(=O)COc1ccc(F)c(F)c1 36324757 166245884 /nfs/dbraw/zinc/24/58/84/166245884.db2.gz BQSFXMIKYJYNEM-UHFFFAOYSA-N 0 0 186.157 1.933 50 0 in-vitro ADAARN CC(=O)COc1ccc(F)cc1 35183864 166245989 /nfs/dbraw/zinc/24/59/89/166245989.db2.gz RSUVYRBOKYIZED-UHFFFAOYSA-N 0 0 168.167 1.794 50 0 ADAARN CC(=O)CS(=O)(=O)c1ccccc1 153518 166246034 /nfs/dbraw/zinc/24/60/34/166246034.db2.gz YBLGSNMIIPIRFC-UHFFFAOYSA-N 0 0 198.243 1.049 50 0 in-vitro ADAARN CC(=O)Cc1ccc(C)cn1 19088017 166246734 /nfs/dbraw/zinc/24/67/34/166246734.db2.gz IHWRVCONMXLQQT-UHFFFAOYSA-N 0 0 149.193 1.522 50 0 in-vitro ADAARN CC(=O)C[C@]1(C)C[C@@H](C)C(=O)O1 45027634 166246808 /nfs/dbraw/zinc/24/68/08/166246808.db2.gz RAXRMYHHFHRYRG-MUWHJKNJSA-N 0 0 170.208 1.307 50 0 ADAARN CC(=O)C[C@H]1CCCO1 37464102 166246848 /nfs/dbraw/zinc/24/68/48/166246848.db2.gz LHYVBWMBMGJLLI-SSDOTTSWSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC(=O)C[C@H]1CC[C@H](C)C1=O 45071435 166246870 /nfs/dbraw/zinc/24/68/70/166246870.db2.gz UWUFHPCRNDIXRK-POYBYMJQSA-N 0 0 154.209 1.581 50 0 ADAARN CC(=O)Cc1c(C)n[nH]c1C 12372237 166246880 /nfs/dbraw/zinc/24/68/80/166246880.db2.gz RLNUZSMCJBZMAT-UHFFFAOYSA-N 0 0 152.197 1.158 50 0 in-vitro ADAARN CC(=O)Cc1ccc2c(c1)OCCO2 11803492 166246899 /nfs/dbraw/zinc/24/68/99/166246899.db2.gz BKWCNNIPHHIQBS-UHFFFAOYSA-N 0 0 192.214 1.589 50 0 ADAARN CC(=O)C[C@]1(C)C[C@H](C)C(=O)O1 45027635 166246999 /nfs/dbraw/zinc/24/69/99/166246999.db2.gz RAXRMYHHFHRYRG-RCOVLWMOSA-N 0 0 170.208 1.307 50 0 ADAARN CC(=O)C[C@H]1CCCCC1=O 62715767 166247025 /nfs/dbraw/zinc/24/70/25/166247025.db2.gz ZBEKDHUCMTXKAO-MRVPVSSYSA-N 0 0 154.209 1.725 50 0 ADAARN CC(=O)C[C@H](O)c1ccccn1 50870 166247287 /nfs/dbraw/zinc/24/72/87/166247287.db2.gz NYKHQRHPWDLZTL-VIFPVBQESA-N 0 0 165.192 1.094 50 0 biogenic ADAARN CC(=O)C[C@H]1C=CCC1 1702545 166247338 /nfs/dbraw/zinc/24/73/38/166247338.db2.gz LHAJIBPLECWWQP-QMMMGPOBSA-N 0 0 124.183 1.932 50 0 in-vitro ADAARN CC(=O)Cc1cc(C)ccn1 12397647 166247341 /nfs/dbraw/zinc/24/73/41/166247341.db2.gz NISIAOZUKDDYST-UHFFFAOYSA-N 0 0 149.193 1.522 50 0 in-vitro ADAARN CC(=O)C[C@H]1CCCC1=O 2519600 166247384 /nfs/dbraw/zinc/24/73/84/166247384.db2.gz BFMCCQBOSWKYPC-SSDOTTSWSA-N 0 0 140.182 1.335 50 0 ADAARN CC(=O)C[C@H]1CC[C@@H](C)C1=O 45071433 166247811 /nfs/dbraw/zinc/24/78/11/166247811.db2.gz UWUFHPCRNDIXRK-HTRCEHHLSA-N 0 0 154.209 1.581 50 0 ADAARN CC(=O)C[C@H]1CCOC1 74942272 166248044 /nfs/dbraw/zinc/24/80/44/166248044.db2.gz LITSHGFWFBROPL-SSDOTTSWSA-N 0 0 128.171 1.002 50 0 in-vitro ADAARN CC(=O)Cc1ccc(O)cc1 2558108 166248256 /nfs/dbraw/zinc/24/82/56/166248256.db2.gz VWMVAQHMFFZQGD-UHFFFAOYSA-N 0 0 150.177 1.524 50 0 biogenic,in-vitro ADAARN CC(=O)Cc1ccc(F)cc1 156292 166248519 /nfs/dbraw/zinc/24/85/19/166248519.db2.gz ZUEKIIWSVFBTCM-UHFFFAOYSA-N 0 0 152.168 1.957 50 0 in-vitro ADAARN CC(=O)Cc1cccs1 163136 166249085 /nfs/dbraw/zinc/24/90/85/166249085.db2.gz FOWXQMONAFWJAD-UHFFFAOYSA-N 0 0 140.207 1.880 50 0 in-vitro ADAARN CC(=O)Cn1cnc2ccccc21 34979991 166249127 /nfs/dbraw/zinc/24/91/27/166249127.db2.gz LKIVJBZMVMCCCL-UHFFFAOYSA-N 0 0 174.203 1.625 50 0 in-vitro ADAARN CC(=O)Cc1ccsc1 20252681 166249244 /nfs/dbraw/zinc/24/92/44/166249244.db2.gz CBKDLNBMOXQRLZ-UHFFFAOYSA-N 0 0 140.207 1.880 50 0 in-vitro ADAARN CC(=O)Cn1cnc(Cl)c1Cl 40162826 166249426 /nfs/dbraw/zinc/24/94/26/166249426.db2.gz DMAUXJIKCIKPOD-UHFFFAOYSA-N 0 0 193.033 1.779 50 0 ADAARN CC(=O)Cc1ccccc1O 2558106 166249479 /nfs/dbraw/zinc/24/94/79/166249479.db2.gz OCKHLUBUCIHKRG-UHFFFAOYSA-N 0 0 150.177 1.524 50 0 ADAARN CC(=O)Cn1c(=O)oc2ccccc21 122239 166249604 /nfs/dbraw/zinc/24/96/04/166249604.db2.gz LWHIBCPFPKVXAC-UHFFFAOYSA-N 0 0 191.186 1.184 50 0 ADAARN CC(=O)Cc1ccco1 1583724 166249707 /nfs/dbraw/zinc/24/97/07/166249707.db2.gz IQOJTGSBENZIOL-UHFFFAOYSA-N 0 0 124.139 1.411 50 0 endogenous,in-man ADAARN CC(=O)Cc1cccc(F)c1 2600072 166249730 /nfs/dbraw/zinc/24/97/30/166249730.db2.gz UWCPYXSRCQVABG-UHFFFAOYSA-N 0 0 152.168 1.957 50 0 ADAARN CC(=O)Cc1ncccc1C 19088014 166249736 /nfs/dbraw/zinc/24/97/36/166249736.db2.gz GBHJULOPIKRXAE-UHFFFAOYSA-N 0 0 149.193 1.522 50 0 in-vitro ADAARN CC(=O)Cn1ccc(C(F)(F)F)n1 2537948 166249766 /nfs/dbraw/zinc/24/97/66/166249766.db2.gz PXFXQBQKIGSSKH-UHFFFAOYSA-N 0 0 192.140 1.491 50 0 ADAARN CC(=O)Cc1ccncc1 8294938 166249814 /nfs/dbraw/zinc/24/98/14/166249814.db2.gz 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197.259 1.382 50 0 ADAARN CC(=O)Nc1ccc(F)cn1 2546100 166284133 /nfs/dbraw/zinc/28/41/33/166284133.db2.gz UGAKRZKIWDTOBX-UHFFFAOYSA-N 0 0 154.144 1.179 50 0 in-vitro ADAARN CC(=O)Nc1ccc(N)c(Cl)c1 34273680 166284140 /nfs/dbraw/zinc/28/41/40/166284140.db2.gz CXJJCQWIROJMNQ-UHFFFAOYSA-N 0 0 184.626 1.881 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C)cc1 80878 166284162 /nfs/dbraw/zinc/28/41/62/166284162.db2.gz YICAMJWHIUMFDI-UHFFFAOYSA-N 0 0 149.193 1.953 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C)cn1 334302 166284198 /nfs/dbraw/zinc/28/41/98/166284198.db2.gz ARHIRVVLQAQUCO-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 ADAARN CC(=O)Nc1ccc(N)c(C)c1 366314 166284203 /nfs/dbraw/zinc/28/42/03/166284203.db2.gz QXWUFIZOBXUMSM-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 in-vitro ADAARN CC(=O)Nc1ccc(CCO)cc1 4645050 166284208 /nfs/dbraw/zinc/28/42/08/166284208.db2.gz VYEJXTZQKRHBHH-UHFFFAOYSA-N 0 0 179.219 1.180 50 0 in-vitro ADAARN CC(=O)Nc1ccc(N(C)C)cc1 4773460 166284241 /nfs/dbraw/zinc/28/42/41/166284241.db2.gz XZEJXEZIWLTFJR-UHFFFAOYSA-N 0 0 178.235 1.711 50 0 ADAARN CC(=O)Nc1ccc([C@H](C)O)cc1 34155958 166284249 /nfs/dbraw/zinc/28/42/49/166284249.db2.gz AXSFXIYXBDIWQK-ZETCQYMHSA-N 0 0 179.219 1.698 50 0 ADAARN CC(=O)Nc1ccc(C(N)=O)cc1C 65362916 166284254 /nfs/dbraw/zinc/28/42/54/166284254.db2.gz VBEAGPXXLUHCNB-UHFFFAOYSA-N 0 0 192.218 1.052 50 0 ADAARN CC(=O)Nc1ccc(C(N)=S)cc1 5431641 166284271 /nfs/dbraw/zinc/28/42/71/166284271.db2.gz FHGLVCBKNBRMJM-UHFFFAOYSA-N 0 0 194.259 1.279 50 0 in-vitro ADAARN CC(=O)Nc1ccc(F)cc1F 151118 166284300 /nfs/dbraw/zinc/28/43/00/166284300.db2.gz WOHLPEUHFSHZAN-UHFFFAOYSA-N 0 0 171.146 1.923 50 0 in-vitro ADAARN CC(=O)Nc1ccc([C@@H](C)O)cc1 34155959 166284334 /nfs/dbraw/zinc/28/43/34/166284334.db2.gz AXSFXIYXBDIWQK-SSDOTTSWSA-N 0 0 179.219 1.698 50 0 ADAARN CC(=O)Nc1ccc(O)c(C(C)=O)c1 157833 166284363 /nfs/dbraw/zinc/28/43/63/166284363.db2.gz DIQSYMRVTOVKQT-UHFFFAOYSA-N 0 0 193.202 1.553 50 0 in-vitro ADAARN CC(=O)Nc1ccc(Cl)nc1 1688647 166284382 /nfs/dbraw/zinc/28/43/82/166284382.db2.gz XLJCAGLIVIQUIW-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 in-vitro ADAARN CC(=O)Nc1ccc(Cl)cn1 303935 166284402 /nfs/dbraw/zinc/28/44/02/166284402.db2.gz MCCVKQDZALWIQD-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 ADAARN CC(=O)Nc1ccc(N)cc1C 152947 166284441 /nfs/dbraw/zinc/28/44/41/166284441.db2.gz GWFPMSIIVJMYRZ-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C)cc1O 409297 166284447 /nfs/dbraw/zinc/28/44/47/166284447.db2.gz HTVPAACTHAQQAS-UHFFFAOYSA-N 0 0 165.192 1.659 50 0 ADAARN CC(=O)Nc1ccc(C)cc1N 152518 166284451 /nfs/dbraw/zinc/28/44/51/166284451.db2.gz JBJRVPVZADJOOX-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C=O)cc1 164653 166284461 /nfs/dbraw/zinc/28/44/61/166284461.db2.gz SKLUWKYNZNXSLX-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 in-vitro ADAARN CC(=O)Nc1ccc(N)cc1Cl 152945 166284476 /nfs/dbraw/zinc/28/44/76/166284476.db2.gz LWAYASXDHDEGAO-UHFFFAOYSA-N 0 0 184.626 1.881 50 0 in-vitro ADAARN CC(=O)Nc1ccc(OC(C)=O)cc1 1270 166284482 /nfs/dbraw/zinc/28/44/82/166284482.db2.gz UJAOSPFULOFZRR-UHFFFAOYSA-N 0 0 193.202 1.570 50 0 world ADAARN CC(=O)Nc1ccc(O)c(C)c1 1747085 166284485 /nfs/dbraw/zinc/28/44/85/166284485.db2.gz AVIDZQVUWISHES-UHFFFAOYSA-N 0 0 165.192 1.659 50 0 ADAARN CC(=O)Nc1ccc(F)c(N)c1 1595336 166284504 /nfs/dbraw/zinc/28/45/04/166284504.db2.gz RSZIKGBUIWSQSA-UHFFFAOYSA-N 0 0 168.171 1.366 50 0 in-vitro ADAARN CC(=O)Nc1ccc([S@@](C)=O)cc1 8691837 166284532 /nfs/dbraw/zinc/28/45/32/166284532.db2.gz WWZMVYRCULVYDJ-ZDUSSCGKSA-N 0 0 197.259 1.382 50 0 ADAARN CC(=O)Nc1ccc(F)cc1 145421 166284536 /nfs/dbraw/zinc/28/45/36/166284536.db2.gz JHEFOJNPLXSWNZ-UHFFFAOYSA-N 0 0 153.156 1.784 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C=O)s1 1701400 166284595 /nfs/dbraw/zinc/28/45/95/166284595.db2.gz RYHPGKJBLSYSCH-UHFFFAOYSA-N 0 0 169.205 1.519 50 0 in-vitro ADAARN CC(=O)Nc1ccc(O)c(F)c1 33505704 166284621 /nfs/dbraw/zinc/28/46/21/166284621.db2.gz IUKUSZOKXZUQHT-UHFFFAOYSA-N 0 0 169.155 1.490 50 0 in-vitro ADAARN CC(=O)Nc1ccc(OCCF)cc1 5383167 166284691 /nfs/dbraw/zinc/28/46/91/166284691.db2.gz LLOGGCCRQVYADV-UHFFFAOYSA-N 0 0 197.209 1.993 50 0 ADAARN CC(=O)Nc1ccc(CO)cc1 2566078 166284694 /nfs/dbraw/zinc/28/46/94/166284694.db2.gz XEYORFKUJZEQCH-UHFFFAOYSA-N 0 0 165.192 1.137 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C)c(N)c1 369402 166284697 /nfs/dbraw/zinc/28/46/97/166284697.db2.gz RBQWGHBZCHFUQU-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 ADAARN CC(=O)Nc1ccc(N)cc1F 1574393 166284737 /nfs/dbraw/zinc/28/47/37/166284737.db2.gz URXXVRGEJLUCNC-UHFFFAOYSA-N 0 0 168.171 1.366 50 0 in-vitro ADAARN CC(=O)Nc1ccc(O)cc1C 6070102 166284741 /nfs/dbraw/zinc/28/47/41/166284741.db2.gz JPLCVGBNQZNQBO-UHFFFAOYSA-N 0 0 165.192 1.659 50 0 ADAARN CC(=O)Nc1cnc2ccccc2n1 172059 166284936 /nfs/dbraw/zinc/28/49/36/166284936.db2.gz MSBOHMAQFGHLKO-UHFFFAOYSA-N 0 0 187.202 1.588 50 0 ADAARN CC(=O)Nc1ncccc1Cl 43160318 166284956 /nfs/dbraw/zinc/28/49/56/166284956.db2.gz OBYICIWKNARJHT-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 ADAARN CC(=O)Nc1ccccc1NC(C)=O 128926 166284962 /nfs/dbraw/zinc/28/49/62/166284962.db2.gz RLARNJBPODGLAZ-UHFFFAOYSA-N 0 0 192.218 1.603 50 0 in-vitro ADAARN CC(=O)Nc1ccnn1[C@H](C)C1CC1 32739319 166284983 /nfs/dbraw/zinc/28/49/83/166284983.db2.gz OXGZIJLJLCXNAF-SSDOTTSWSA-N 0 0 193.250 1.813 50 0 ADAARN CC(=O)Nc1nc(Cl)cs1 91352063 166285227 /nfs/dbraw/zinc/28/52/27/166285227.db2.gz BTTCWGSJNRDNED-UHFFFAOYSA-N 0 0 176.628 1.755 50 0 ADAARN CC(=O)Nc1ccn(C(C)C)n1 300788439 166285331 /nfs/dbraw/zinc/28/53/31/166285331.db2.gz BHOGGKQOLWLLBJ-UHFFFAOYSA-N 0 0 167.212 1.422 50 0 ADAARN CC(=O)Nc1ncc(C)s1 1688667 166285352 /nfs/dbraw/zinc/28/53/52/166285352.db2.gz VAAPKQNASNXGQY-UHFFFAOYSA-N 0 0 156.210 1.410 50 0 in-vitro ADAARN CC(=O)Nc1ncccc1C 13283037 166285384 /nfs/dbraw/zinc/28/53/84/166285384.db2.gz KPDRHCWAIOOQDT-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 in-vitro ADAARN CC(=O)Nc1ccnc(Cl)c1 2455856 166285459 /nfs/dbraw/zinc/28/54/59/166285459.db2.gz DFUPWNHYRNYOHQ-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 in-vitro ADAARN CC(=O)Nc1cccs1 281105 166285481 /nfs/dbraw/zinc/28/54/81/166285481.db2.gz FSATURPVOMZWBY-UHFFFAOYSA-N 0 0 141.195 1.707 50 0 in-vitro ADAARN CC(=O)Nc1ccsc1 402245 166285517 /nfs/dbraw/zinc/28/55/17/166285517.db2.gz QHXQVXGAEYDJCR-UHFFFAOYSA-N 0 0 141.195 1.707 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1O 404269 166285559 /nfs/dbraw/zinc/28/55/59/166285559.db2.gz ADVGKWPZRIDURE-UHFFFAOYSA-N 0 0 151.165 1.351 50 0 biogenic,in-vitro ADAARN CC(=O)Nc1ccnc(C)c1 40435344 166285565 /nfs/dbraw/zinc/28/55/65/166285565.db2.gz XSNZNZJXEGKLQG-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 ADAARN CC(=O)Nc1nccs1 125033 166285688 /nfs/dbraw/zinc/28/56/88/166285688.db2.gz WXPLRSVMGRAIGW-UHFFFAOYSA-N 0 0 142.183 1.102 50 0 in-vitro ADAARN CC(=O)Nc1nc2ccccc2[nH]1 193475 166285735 /nfs/dbraw/zinc/28/57/35/166285735.db2.gz BECUBVOEPSAYDH-UHFFFAOYSA-N 0 0 175.191 1.521 50 0 in-vitro ADAARN CC(=O)Nc1nsc(Cl)n1 4499525 166285752 /nfs/dbraw/zinc/28/57/52/166285752.db2.gz POGPISFBCPDAIR-UHFFFAOYSA-N 0 0 177.616 1.150 50 0 ADAARN CC(=O)Nc1cn2ccccc2n1 39285892 166285764 /nfs/dbraw/zinc/28/57/64/166285764.db2.gz ARXDIRDGQQSWAC-UHFFFAOYSA-N 0 0 175.191 1.293 50 0 ADAARN CC(=O)Nc1cnccc1C 22200301 166285883 /nfs/dbraw/zinc/28/58/83/166285883.db2.gz WRPYDRDMRXJIJA-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 ADAARN CC(=O)Nc1nnc(C2CC2)s1 32969088 166285970 /nfs/dbraw/zinc/28/59/70/166285970.db2.gz LBMOLOIEZRBGOB-UHFFFAOYSA-N 0 0 183.236 1.374 50 0 ADAARN CC(=O)Nn1c(C)cc(C=O)c1C 13633470 166285979 /nfs/dbraw/zinc/28/59/79/166285979.db2.gz MSFJUGZYTYMJBO-UHFFFAOYSA-N 0 0 180.207 1.007 50 0 in-vitro ADAARN CC(=O)Nc1nc(C)cs1 74157 166286007 /nfs/dbraw/zinc/28/60/07/166286007.db2.gz DPDJXTANWGNJOE-UHFFFAOYSA-N 0 0 156.210 1.410 50 0 in-vitro ADAARN CC(=O)Nc1ncc(Cl)s1 156474 166286016 /nfs/dbraw/zinc/28/60/16/166286016.db2.gz YLRXYIGXXMJPOP-UHFFFAOYSA-N 0 0 176.628 1.755 50 0 ADAARN CC(=O)Nc1nc2c([nH]1)CCCC2 36459031 166286059 /nfs/dbraw/zinc/28/60/59/166286059.db2.gz DCHGWXCDPHNOHH-UHFFFAOYSA-N 0 0 179.223 1.247 50 0 in-vitro ADAARN CC(=O)Nc1cccnc1 152540 166286061 /nfs/dbraw/zinc/28/60/61/166286061.db2.gz JVYIBLHBCPSTKF-UHFFFAOYSA-N 0 0 136.154 1.040 50 0 in-vitro ADAARN CC(=O)Nc1cccnc1Cl 3130108 166286081 /nfs/dbraw/zinc/28/60/81/166286081.db2.gz KWZIDENWDCKKPW-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 in-vitro ADAARN CC(=O)Nc1noc2ncccc12 11694946 166286108 /nfs/dbraw/zinc/28/61/08/166286108.db2.gz MFVOJMBVFMCMHY-UHFFFAOYSA-N 0 0 177.163 1.181 50 0 ADAARN CC(=O)Nc1cncc(Cl)n1 34364552 166286127 /nfs/dbraw/zinc/28/61/27/166286127.db2.gz ULFJKYKKTRODFV-UHFFFAOYSA-N 0 0 171.587 1.088 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1OC(C)=O 369325 166286386 /nfs/dbraw/zinc/28/63/86/166286386.db2.gz UGTVVIHMAMPKJT-UHFFFAOYSA-N 0 0 193.202 1.570 50 0 ADAARN CC(=O)Nc1nc(C)c(C)s1 3075968 166286552 /nfs/dbraw/zinc/28/65/52/166286552.db2.gz WWBMJZHDVBBRKS-UHFFFAOYSA-N 0 0 170.237 1.718 50 0 ADAARN CC(=O)Nc1cnc(Cl)nc1C 39126142 166286593 /nfs/dbraw/zinc/28/65/93/166286593.db2.gz KLBPXZVPNCUHGO-UHFFFAOYSA-N 0 0 185.614 1.397 50 0 in-vitro ADAARN CC(=O)Nc1ccnn1[C@@H](C)C1CC1 32739318 166286707 /nfs/dbraw/zinc/28/67/07/166286707.db2.gz OXGZIJLJLCXNAF-ZETCQYMHSA-N 0 0 193.250 1.813 50 0 ADAARN CC(=O)Nc1cnc(NC(C)=O)s1 32627710 166286746 /nfs/dbraw/zinc/28/67/46/166286746.db2.gz QNQDODBDCIYEFY-UHFFFAOYSA-N 0 0 199.235 1.060 50 0 in-vitro ADAARN CC(=O)Nc1ccncc1C 3953294 166286804 /nfs/dbraw/zinc/28/68/04/166286804.db2.gz DHUDCBCQKIWLSB-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 in-vitro ADAARN CC(=O)Nc1nc2ccccc2o1 374832 166286847 /nfs/dbraw/zinc/28/68/47/166286847.db2.gz ISCOHARSFFDOFA-UHFFFAOYSA-N 0 0 176.175 1.786 50 0 ADAARN CC(=O)Nc1nc(C)cc(Cl)n1 26948540 166286855 /nfs/dbraw/zinc/28/68/55/166286855.db2.gz YAQVCJUGWWDSKM-UHFFFAOYSA-N 0 0 185.614 1.397 50 0 ADAARN CC(=O)Nc1ccccn1 333928 166286863 /nfs/dbraw/zinc/28/68/63/166286863.db2.gz QROKOTBWFZITJZ-UHFFFAOYSA-N 0 0 136.154 1.040 50 0 in-vitro ADAARN CC(=O)Nn1c(C)ccc1C 32498074 166287141 /nfs/dbraw/zinc/28/71/41/166287141.db2.gz ATXDUEAWPUARCS-UHFFFAOYSA-N 0 0 152.197 1.195 50 0 ADAARN CC(=O)Nc1nc(C)c(C(C)=O)s1 17971906 166287147 /nfs/dbraw/zinc/28/71/47/166287147.db2.gz PFWFSSMUPFSXHE-UHFFFAOYSA-N 0 0 198.247 1.613 50 0 ADAARN CC(=O)Nc1nc2c(s1)CCCC2 4178567 166287250 /nfs/dbraw/zinc/28/72/50/166287250.db2.gz GHHGPCCCMHZHTL-UHFFFAOYSA-N 0 0 196.275 1.980 50 0 ADAARN CC(=O)Nc1ccncc1 16102283 166287266 /nfs/dbraw/zinc/28/72/66/166287266.db2.gz BIJAWQUBRNHZGE-UHFFFAOYSA-N 0 0 136.154 1.040 50 0 in-vitro ADAARN CC(=O)Nc1nc(C2CC2)cs1 39126301 166287295 /nfs/dbraw/zinc/28/72/95/166287295.db2.gz ORFZHCUWTOLCOS-UHFFFAOYSA-N 0 0 182.248 1.979 50 0 in-vitro ADAARN CC(=O)Nc1ccsc1C=O 39189526 166287305 /nfs/dbraw/zinc/28/73/05/166287305.db2.gz MVVJMHXGMCIHNE-UHFFFAOYSA-N 0 0 169.205 1.519 50 0 in-vitro ADAARN CC(=O)O/C=C/C=C/OC(C)=O 2517009 166287655 /nfs/dbraw/zinc/28/76/55/166287655.db2.gz XBRCQTOOSIDDOJ-GGWOSOGESA-N 0 0 170.164 1.140 50 0 in-vitro ADAARN CC(=O)OCc1ccc2c(n1)[C@@H](C)C2 45027765 166288015 /nfs/dbraw/zinc/28/80/15/166288015.db2.gz MSCSLLYWSWWABE-ZETCQYMHSA-N 0 0 191.230 1.804 50 0 ADAARN CC(=O)OCCc1ccccc1 388671 166288103 /nfs/dbraw/zinc/28/81/03/166288103.db2.gz MDHYEMXUFSJLGV-UHFFFAOYSA-N 0 0 164.204 1.792 50 0 endogenous,in-man ADAARN CC(=O)OC[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C 254392086 166288194 /nfs/dbraw/zinc/28/81/94/166288194.db2.gz OOLNWDDAWUWWTK-NEPJDUFXSA-N 0 0 184.235 1.363 50 0 ADAARN CC(=O)OCc1ccccc1 157134 166288218 /nfs/dbraw/zinc/28/82/18/166288218.db2.gz QUKGYYKBILRGFE-UHFFFAOYSA-N 0 0 150.177 1.750 50 0 endogenous,in-man ADAARN CC(=O)OCCc1scnc1C 120539 166288236 /nfs/dbraw/zinc/28/82/36/166288236.db2.gz CRTCWNPLKVVXIX-UHFFFAOYSA-N 0 0 185.248 1.557 50 0 endogenous,in-man ADAARN CC(=O)OCc1ccco1 388413 166288240 /nfs/dbraw/zinc/28/82/40/166288240.db2.gz CKOYRRWBOKMNRG-UHFFFAOYSA-N 0 0 140.138 1.343 50 0 endogenous,in-man ADAARN CC(=O)OC[C@H]1CCCCO1 4578576 166288325 /nfs/dbraw/zinc/28/83/25/166288325.db2.gz PQIWIDSTJDBALT-MRVPVSSYSA-N 0 0 158.197 1.119 50 0 ADAARN CC(=O)OC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C 105138496 166288373 /nfs/dbraw/zinc/28/83/73/166288373.db2.gz OOLNWDDAWUWWTK-MCNGFCJOSA-N 0 0 184.235 1.363 50 0 ADAARN CC(=O)OCc1ccc2c(n1)[C@H](C)C2 45027764 166288436 /nfs/dbraw/zinc/28/84/36/166288436.db2.gz MSCSLLYWSWWABE-SSDOTTSWSA-N 0 0 191.230 1.804 50 0 ADAARN CC(=O)OCc1cn2ccccc2n1 12604662 166288439 /nfs/dbraw/zinc/28/84/39/166288439.db2.gz HJNWYSCOXZYDRI-UHFFFAOYSA-N 0 0 190.202 1.397 50 0 ADAARN CC(=O)OCc1ccncc1C 32252758 166288478 /nfs/dbraw/zinc/28/84/78/166288478.db2.gz CEWMIVBWLKCOMW-UHFFFAOYSA-N 0 0 165.192 1.453 50 0 ADAARN CC(=O)OCc1cnc(Cl)s1 170020 166288651 /nfs/dbraw/zinc/28/86/51/166288651.db2.gz LDSPIMTWTUAJDV-UHFFFAOYSA-N 0 0 191.639 1.860 50 0 ADAARN CC(=O)OC[C@@H]1CCCCC1=O 1594279 166288719 /nfs/dbraw/zinc/28/87/19/166288719.db2.gz YEFWAPMLTMNZEB-QMMMGPOBSA-N 0 0 170.208 1.309 50 0 ADAARN CC(=O)OCc1cccc(O)c1 14443733 166288733 /nfs/dbraw/zinc/28/87/33/166288733.db2.gz OUIXENXOUKVZBO-UHFFFAOYSA-N 0 0 166.176 1.455 50 0 ADAARN CC(=O)OC[Si](C)(C)C 195764256 166288753 /nfs/dbraw/zinc/28/87/53/166288753.db2.gz TXZMVBJSLYBOMN-UHFFFAOYSA-N 0 0 146.262 1.427 50 0 ADAARN CC(=O)OCc1ccncc1Cl 39253251 166288809 /nfs/dbraw/zinc/28/88/09/166288809.db2.gz PHBGYGYRMUGBGE-UHFFFAOYSA-N 0 0 185.610 1.798 50 0 ADAARN CC(=O)OC[C@@H]1CCCCO1 393961 166288815 /nfs/dbraw/zinc/28/88/15/166288815.db2.gz PQIWIDSTJDBALT-QMMMGPOBSA-N 0 0 158.197 1.119 50 0 ADAARN CC(=O)OCc1ccc(Cl)nc1 169346 166288835 /nfs/dbraw/zinc/28/88/35/166288835.db2.gz LWRPSHVPTVBZEK-UHFFFAOYSA-N 0 0 185.610 1.798 50 0 in-vitro ADAARN CC(=O)OCc1ccccn1 1665465 166288860 /nfs/dbraw/zinc/28/88/60/166288860.db2.gz KEYZUMLVDCHSTP-UHFFFAOYSA-N 0 0 151.165 1.145 50 0 ADAARN CC(=O)OCc1ccc(C=O)o1 47425 166288907 /nfs/dbraw/zinc/28/89/07/166288907.db2.gz QAVITTVTXPZTSE-UHFFFAOYSA-N 0 0 168.148 1.155 50 0 in-vitro ADAARN CC(=O)OCc1ccncc1 13232422 166288969 /nfs/dbraw/zinc/28/89/69/166288969.db2.gz ZGXKOLGDFWQRMM-UHFFFAOYSA-N 0 0 151.165 1.145 50 0 ADAARN CC(=O)OCc1cc(C)ccn1 95932908 166289057 /nfs/dbraw/zinc/28/90/57/166289057.db2.gz JCZOSGALGZOYMA-UHFFFAOYSA-N 0 0 165.192 1.453 50 0 ADAARN CC(=O)OCc1cccc(N)c1 91365381 166289204 /nfs/dbraw/zinc/28/92/04/166289204.db2.gz BLDCMJILHPESIY-UHFFFAOYSA-N 0 0 165.192 1.332 50 0 in-vitro ADAARN CC(=O)OCCc1cccc(N)c1 95347603 166289296 /nfs/dbraw/zinc/28/92/96/166289296.db2.gz KVDUZFDDVZEHJF-UHFFFAOYSA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN CC(=O)OC[C@H]1CCCCC1=O 5664260 166289319 /nfs/dbraw/zinc/28/93/19/166289319.db2.gz YEFWAPMLTMNZEB-MRVPVSSYSA-N 0 0 170.208 1.309 50 0 ADAARN CC(=O)OCCc1ccccn1 1622062 166289370 /nfs/dbraw/zinc/28/93/70/166289370.db2.gz QJMDHSUWAIPQAF-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 ADAARN CC(=O)O[C@@H]1CC=C[C@@H]2C=C[C@@H]21 71785718 166290087 /nfs/dbraw/zinc/29/00/87/166290087.db2.gz QRHYCFVWBDDARM-KXUCPTDWSA-N 0 0 164.204 1.680 50 0 ADAARN CC(=O)O[C@@H](C)c1nnc(C)o1 95347978 166290276 /nfs/dbraw/zinc/29/02/76/166290276.db2.gz CIUSQRANEWPBHJ-BYPYZUCNSA-N 0 0 170.168 1.002 50 0 in-vitro ADAARN CC(=O)O[C@@H]1CCCCOCC1 45027766 166290337 /nfs/dbraw/zinc/29/03/37/166290337.db2.gz GXTYGLXWJYWGAT-SECBINFHSA-N 0 0 172.224 1.509 50 0 ADAARN CC(=O)O[C@@H]1C[C@@H](C)O[C@H](C)O1 2539788 166290380 /nfs/dbraw/zinc/29/03/80/166290380.db2.gz PHMNXPYGVPEQSJ-DTLFHODZSA-N 0 0 174.196 1.047 50 0 in-vitro ADAARN CC(=O)O[C@@H](C)C[C@@H](C)OC(C)=O 12401781 166290507 /nfs/dbraw/zinc/29/05/07/166290507.db2.gz CUSIRZGMYUQIBF-KNVOCYPGSA-N 0 0 188.223 1.280 50 0 in-vitro ADAARN CC(=O)O[C@@H]1CCCCCOC1 34494051 166290540 /nfs/dbraw/zinc/29/05/40/166290540.db2.gz OOJNININKVMPIE-SECBINFHSA-N 0 0 172.224 1.509 50 0 ADAARN CC(=O)O[C@@H]1CCc2cccnc21 90760297 166290565 /nfs/dbraw/zinc/29/05/65/166290565.db2.gz OBVUPALDLPJGQG-SECBINFHSA-N 0 0 177.203 1.632 50 0 in-vitro ADAARN CC(=O)O[C@H](C)CC(C)C 1555621 166290751 /nfs/dbraw/zinc/29/07/51/166290751.db2.gz CPIVYSAVIPTCCX-SSDOTTSWSA-N 0 0 144.214 1.984 50 0 ADAARN CC(=O)O[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C 71786428 166290921 /nfs/dbraw/zinc/29/09/21/166290921.db2.gz AHRDEZTWKDGLHQ-QXFUBDJGSA-N 0 0 196.246 1.553 50 0 ADAARN CC(=O)O[C@H](C)C(=O)OC(C)(C)C 6442697 166290985 /nfs/dbraw/zinc/29/09/85/166290985.db2.gz PHNMHWJIWPTKNO-ZCFIWIBFSA-N 0 0 188.223 1.280 50 0 in-vitro ADAARN CC(=O)O[C@@H]1C[C@H]2C=C[C@@H]1C2 3096226 166291153 /nfs/dbraw/zinc/29/11/53/166291153.db2.gz DRWRVXAXXGJZIO-DJLDLDEBSA-N 0 0 152.193 1.514 50 0 in-vitro ADAARN CC(=O)O[C@@H]1C[C@H](C)O[C@H](C)O1 1317725 166291156 /nfs/dbraw/zinc/29/11/56/166291156.db2.gz PHMNXPYGVPEQSJ-GEVIPFJHSA-N 0 0 174.196 1.047 50 0 in-vitro ADAARN CC(=O)O[C@@H]1C[C@H](C)O[C@@H](C)O1 4976154 166291185 /nfs/dbraw/zinc/29/11/85/166291185.db2.gz PHMNXPYGVPEQSJ-ARDNSNSESA-N 0 0 174.196 1.047 50 0 in-vitro ADAARN CC(=O)O[C@@H]1CC2CC(CC1=O)C2 45027941 166291240 /nfs/dbraw/zinc/29/12/40/166291240.db2.gz GQNCRRCAFKDHAS-SFVIPPHHSA-N 0 0 182.219 1.307 50 0 ADAARN CC(=O)O[C@@H]1C[C@@H]2C=C[C@H]1C2 158437 166291359 /nfs/dbraw/zinc/29/13/59/166291359.db2.gz DRWRVXAXXGJZIO-HRDYMLBCSA-N 0 0 152.193 1.514 50 0 ADAARN CC(=O)O[C@H](C)C(F)(F)F 4290183 166291575 /nfs/dbraw/zinc/29/15/75/166291575.db2.gz MAYNRHVBTKYGSD-GSVOUGTGSA-N 0 0 156.103 1.500 50 0 ADAARN CC(=O)O[C@@H]1C[C@@H](C)O[C@@H](C)O1 4976151 166291607 /nfs/dbraw/zinc/29/16/07/166291607.db2.gz PHMNXPYGVPEQSJ-NJUXHZRNSA-N 0 0 174.196 1.047 50 0 in-vitro ADAARN CC(=O)O[C@@H](C)C[C@H](C)OC(C)=O 2584483 166291765 /nfs/dbraw/zinc/29/17/65/166291765.db2.gz CUSIRZGMYUQIBF-BQBZGAKWSA-N 0 0 188.223 1.280 50 0 in-vitro ADAARN CC(=O)O[C@@H](C)CC(C)C 2041086 166291847 /nfs/dbraw/zinc/29/18/47/166291847.db2.gz CPIVYSAVIPTCCX-ZETCQYMHSA-N 0 0 144.214 1.984 50 0 ADAARN CC(=O)O[C@@H](C)C(F)(F)F 2579126 166291872 /nfs/dbraw/zinc/29/18/72/166291872.db2.gz MAYNRHVBTKYGSD-VKHMYHEASA-N 0 0 156.103 1.500 50 0 ADAARN CC(=O)O[C@@H]1CCCC1=O 101174954 166291901 /nfs/dbraw/zinc/29/19/01/166291901.db2.gz SHJQJHMTTPISFD-SSDOTTSWSA-N 0 0 142.154 1.154 50 0 ADAARN CC(=O)Oc1c(C)cc(CO)cc1C 19094223 166292164 /nfs/dbraw/zinc/29/21/64/166292164.db2.gz PCGGJNYPXBKTJS-UHFFFAOYSA-N 0 0 194.230 1.721 50 0 in-vitro ADAARN CC(=O)O[C@H]1C[C@@H]2C=C[C@H]1C2 3860873 166292436 /nfs/dbraw/zinc/29/24/36/166292436.db2.gz DRWRVXAXXGJZIO-VGMNWLOBSA-N 0 0 152.193 1.514 50 0 ADAARN CC(=O)O[C@H]1CC2CC(CC1=O)C2 45027942 166292844 /nfs/dbraw/zinc/29/28/44/166292844.db2.gz GQNCRRCAFKDHAS-KTOWXAHTSA-N 0 0 182.219 1.307 50 0 ADAARN CC(=O)O[C@H](C)C[C@@H](C)OC(C)=O 6036747 166292851 /nfs/dbraw/zinc/29/28/51/166292851.db2.gz CUSIRZGMYUQIBF-RNFRBKRXSA-N 0 0 188.223 1.280 50 0 in-vitro ADAARN CC(=O)O[C@H]1CCCCOCC1 45027767 166292964 /nfs/dbraw/zinc/29/29/64/166292964.db2.gz GXTYGLXWJYWGAT-VIFPVBQESA-N 0 0 172.224 1.509 50 0 ADAARN CC(=O)O[C@H](C)c1nnc(C)o1 95347977 166293102 /nfs/dbraw/zinc/29/31/02/166293102.db2.gz CIUSQRANEWPBHJ-SCSAIBSYSA-N 0 0 170.168 1.002 50 0 in-vitro ADAARN CC(=O)O[C@H]1CCCC1=O 101174957 166293282 /nfs/dbraw/zinc/29/32/82/166293282.db2.gz SHJQJHMTTPISFD-ZETCQYMHSA-N 0 0 142.154 1.154 50 0 ADAARN CC(=O)Oc1cc(C)c(C=O)o1 95496305 166293412 /nfs/dbraw/zinc/29/34/12/166293412.db2.gz CPMDDIHNBAKHDM-UHFFFAOYSA-N 0 0 168.148 1.326 50 0 ADAARN CC(=O)O[C@H]1CCCCCOC1 34494052 166293741 /nfs/dbraw/zinc/29/37/41/166293741.db2.gz OOJNININKVMPIE-VIFPVBQESA-N 0 0 172.224 1.509 50 0 ADAARN CC(=O)O[C@H]1CCc2cccnc21 90760298 166293883 /nfs/dbraw/zinc/29/38/83/166293883.db2.gz OBVUPALDLPJGQG-VIFPVBQESA-N 0 0 177.203 1.632 50 0 in-vitro ADAARN CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2 1081068 166293961 /nfs/dbraw/zinc/29/39/61/166293961.db2.gz DRWRVXAXXGJZIO-YIZRAAEISA-N 0 0 152.193 1.514 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1OC(C)=O 1641632 166294399 /nfs/dbraw/zinc/29/43/99/166294399.db2.gz FBSAITBEAPNWJG-UHFFFAOYSA-N 0 0 194.186 1.537 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1C(C)=O 137705 166294442 /nfs/dbraw/zinc/29/44/42/166294442.db2.gz WWEDAIJJBDFOOK-UHFFFAOYSA-N 0 0 178.187 1.815 50 0 in-vitro ADAARN CC(=O)Oc1cccc(C)c1 4284473 166294511 /nfs/dbraw/zinc/29/45/11/166294511.db2.gz OTGAHJPFNKQGAE-UHFFFAOYSA-N 0 0 150.177 1.920 50 0 biogenic,world ADAARN CC(=O)SCCc1ccncc1 1446463 166294539 /nfs/dbraw/zinc/29/45/39/166294539.db2.gz SKXOSCYOXNMXIT-UHFFFAOYSA-N 0 0 181.260 1.904 50 0 in-vitro ADAARN CC(=O)Oc1ccc(F)cc1 403164 166294549 /nfs/dbraw/zinc/29/45/49/166294549.db2.gz ZNOREXRHKZXVPC-UHFFFAOYSA-N 0 0 154.140 1.751 50 0 in-vitro ADAARN CC(=O)Oc1cccnc1 388199 166294679 /nfs/dbraw/zinc/29/46/79/166294679.db2.gz QZDWODWEESGPLC-UHFFFAOYSA-N 0 0 137.138 1.007 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1 388064 166294779 /nfs/dbraw/zinc/29/47/79/166294779.db2.gz IPBVNPXQWQGGJP-UHFFFAOYSA-N 0 0 136.150 1.612 50 0 endogenous,in-man ADAARN CC(=O)Oc1cccc(C(N)=S)c1 85999875 166294822 /nfs/dbraw/zinc/29/48/22/166294822.db2.gz CAPKFWIUCPAHNC-UHFFFAOYSA-N 0 0 195.243 1.246 50 0 ADAARN CC(=O)SCCC1(O)CCC1 299805549 166294850 /nfs/dbraw/zinc/29/48/50/166294850.db2.gz UFAPLDYPSGXKSZ-UHFFFAOYSA-N 0 0 174.265 1.571 50 0 ADAARN CC(=O)Oc1cccc(OC(C)=O)c1 409237 166294946 /nfs/dbraw/zinc/29/49/46/166294946.db2.gz STOUHHBZBQBYHH-UHFFFAOYSA-N 0 0 194.186 1.537 50 0 in-vitro ADAARN CC(=O)Oc1ccc(C=O)cc1 1672089 166294983 /nfs/dbraw/zinc/29/49/83/166294983.db2.gz SEVSMVUOKAMPDO-UHFFFAOYSA-N 0 0 164.160 1.424 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1C(N)=S 72284420 166295003 /nfs/dbraw/zinc/29/50/03/166295003.db2.gz UAYBTRVMCQQGQK-UHFFFAOYSA-N 0 0 195.243 1.246 50 0 ADAARN CC(=O)Oc1cccc(O)c1 2029 166295023 /nfs/dbraw/zinc/29/50/23/166295023.db2.gz ZZPKZRHERLGEKA-UHFFFAOYSA-N 0 0 152.149 1.318 50 0 in-man ADAARN CC(=O)Oc1cccc2nsnc12 5172020 166295039 /nfs/dbraw/zinc/29/50/39/166295039.db2.gz CTBOBKQTPHUAAY-UHFFFAOYSA-N 0 0 194.215 1.617 50 0 ADAARN CC(=O)Oc1cccc(C(C)=O)c1 1702373 166295102 /nfs/dbraw/zinc/29/51/02/166295102.db2.gz OTHYPAMNTUGKDK-UHFFFAOYSA-N 0 0 178.187 1.815 50 0 in-vitro ADAARN CC(=O)S[C@@H]1CCOC1 44832080 166295221 /nfs/dbraw/zinc/29/52/21/166295221.db2.gz OHYLFXFMHSJHBD-ZCFIWIBFSA-N 0 0 146.211 1.055 50 0 ADAARN CC(=O)Oc1ccc(O)cc1 1679468 166295232 /nfs/dbraw/zinc/29/52/32/166295232.db2.gz HBMCQTHGYMTCOF-UHFFFAOYSA-N 0 0 152.149 1.318 50 0 in-man ADAARN CC(=O)Oc1ccccc1O 1688153 166295297 /nfs/dbraw/zinc/29/52/97/166295297.db2.gz LSFYCRUFNRBZNC-UHFFFAOYSA-N 0 0 152.149 1.318 50 0 ADAARN CC(=O)Oc1ccc(F)cc1F 152763 166295390 /nfs/dbraw/zinc/29/53/90/166295390.db2.gz SJMMFGNAJFFWNL-UHFFFAOYSA-N 0 0 172.130 1.890 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1C 1095311 166295783 /nfs/dbraw/zinc/29/57/83/166295783.db2.gz AMZORBZSQRUXNC-UHFFFAOYSA-N 0 0 150.177 1.920 50 0 endogenous,in-man ADAARN CC(=O)Oc1sccc1N 16124417 166295790 /nfs/dbraw/zinc/29/57/90/166295790.db2.gz DJPPDIYWNKBXMN-UHFFFAOYSA-N 0 0 157.194 1.256 50 0 ADAARN CC(=O)[C@@H](C)C(=O)Nc1ccccc1 71773895 166295901 /nfs/dbraw/zinc/29/59/01/166295901.db2.gz RNZCXQSXXMSWPG-MRVPVSSYSA-N 0 0 191.230 1.850 50 0 ADAARN CC(=O)Oc1ccc2c(c1)OCC2 1677592 166295924 /nfs/dbraw/zinc/29/59/24/166295924.db2.gz OTTPPKDGMDMCAX-UHFFFAOYSA-N 0 0 178.187 1.547 50 0 ADAARN CC(=O)Oc1ccc(O)c(C(C)=O)c1 2390752 166296022 /nfs/dbraw/zinc/29/60/22/166296022.db2.gz MMOTWJGMUVIYAQ-UHFFFAOYSA-N 0 0 194.186 1.520 50 0 ADAARN CC(=O)Oc1ccccc1C=O 1672090 166296049 /nfs/dbraw/zinc/29/60/49/166296049.db2.gz JWSIJFDOWHFZTK-UHFFFAOYSA-N 0 0 164.160 1.424 50 0 in-vitro ADAARN CC(=O)Oc1ccc(OC(C)=O)cc1 254933 166296087 /nfs/dbraw/zinc/29/60/87/166296087.db2.gz AKOGNYJNGMLDOA-UHFFFAOYSA-N 0 0 194.186 1.537 50 0 in-vitro ADAARN CC(=O)Oc1ccc2c(c1)ncn2C 70974074 166296142 /nfs/dbraw/zinc/29/61/42/166296142.db2.gz MVTXXLUWNWVRCL-UHFFFAOYSA-N 0 0 190.202 1.499 50 0 ADAARN CC(=O)Oc1ccc(C(C)=O)c(O)c1 3039066 166296198 /nfs/dbraw/zinc/29/61/98/166296198.db2.gz XBBMROOTCQXGMR-UHFFFAOYSA-N 0 0 194.186 1.520 50 0 ADAARN CC(=O)Oc1ccc(CO)cc1 1675368 166296213 /nfs/dbraw/zinc/29/62/13/166296213.db2.gz FKMVNGWJGSSDCF-UHFFFAOYSA-N 0 0 166.176 1.104 50 0 in-vitro ADAARN CC(=O)Oc1ccc(F)c(N)c1 95080238 166296224 /nfs/dbraw/zinc/29/62/24/166296224.db2.gz IZJQCRSSDTVVIA-UHFFFAOYSA-N 0 0 169.155 1.333 50 0 in-vitro ADAARN CC(=O)S[C@H]1CCOC1 44832084 166296234 /nfs/dbraw/zinc/29/62/34/166296234.db2.gz OHYLFXFMHSJHBD-LURJTMIESA-N 0 0 146.211 1.055 50 0 ADAARN CC(=O)Oc1cccc(C=O)c1 2146872 166296322 /nfs/dbraw/zinc/29/63/22/166296322.db2.gz GVUMZPWBUAGJBP-UHFFFAOYSA-N 0 0 164.160 1.424 50 0 in-vitro ADAARN CC(=O)Oc1ccccc1F 2567799 166296420 /nfs/dbraw/zinc/29/64/20/166296420.db2.gz PUNIIEHHUHGISF-UHFFFAOYSA-N 0 0 154.140 1.751 50 0 ADAARN CC(=O)Oc1ccc(C(C)=O)cc1 1674871 166296485 /nfs/dbraw/zinc/29/64/85/166296485.db2.gz SMIOEQSLJNNKQF-UHFFFAOYSA-N 0 0 178.187 1.815 50 0 in-vitro ADAARN CC(=O)Oc1ccc(C)cc1 409286 166296627 /nfs/dbraw/zinc/29/66/27/166296627.db2.gz CDJJKTLOZJAGIZ-UHFFFAOYSA-N 0 0 150.177 1.920 50 0 endogenous,in-man ADAARN CC(=O)Oc1ccc2c(c1)OCO2 1583800 166296637 /nfs/dbraw/zinc/29/66/37/166296637.db2.gz QNJMUNKUQDDPCI-UHFFFAOYSA-N 0 0 180.159 1.341 50 0 in-vitro ADAARN CC(=O)Oc1ccc(C(N)=S)cc1 83342272 166296755 /nfs/dbraw/zinc/29/67/55/166296755.db2.gz LLPCWXOGSNFALS-UHFFFAOYSA-N 0 0 195.243 1.246 50 0 ADAARN CC(=O)Oc1cccc(F)c1 2512236 166296769 /nfs/dbraw/zinc/29/67/69/166296769.db2.gz IAWZWMGUTKRLQB-UHFFFAOYSA-N 0 0 154.140 1.751 50 0 in-vitro ADAARN CC(=O)[C@@H](C)[C@@H](C)C(C)=O 2014231 166298295 /nfs/dbraw/zinc/29/82/95/166298295.db2.gz GECZPGNLQXZLFU-OLQVQODUSA-N 0 0 142.198 1.437 50 0 ADAARN CC(=O)[C@@H](O)c1cccc(Cl)c1 34076089 166298313 /nfs/dbraw/zinc/29/83/13/166298313.db2.gz HTTAEBUFKZSUKE-SECBINFHSA-N 0 0 184.622 1.962 50 0 in-vitro ADAARN CC(=O)[C@@H](N)c1ccccc1F 95803988 166298517 /nfs/dbraw/zinc/29/85/17/166298517.db2.gz BYBGMLBKCQTBSF-SECBINFHSA-N 0 0 167.183 1.415 50 0 in-vitro ADAARN CC(=O)[C@@H](C)Oc1cccnc1 1396073 166298876 /nfs/dbraw/zinc/29/88/76/166298876.db2.gz ZTYZQGCDFOBQTO-MRVPVSSYSA-N 0 0 165.192 1.438 50 0 ADAARN CC(=O)[C@@H](C)Oc1ccccc1O 1382317 166299054 /nfs/dbraw/zinc/29/90/54/166299054.db2.gz AIWPGYYOUHWHRH-MRVPVSSYSA-N 0 0 180.203 1.749 50 0 in-vitro ADAARN CC(=O)[C@@H](C)[C@H](C)C(C)=O 2014233 166299263 /nfs/dbraw/zinc/29/92/63/166299263.db2.gz GECZPGNLQXZLFU-WDSKDSINSA-N 0 0 142.198 1.437 50 0 ADAARN CC(=O)[C@@H](C)NC(=O)OC(C)(C)C 34277688 166299360 /nfs/dbraw/zinc/29/93/60/166299360.db2.gz NUAKKRMYBBXGFP-ZCFIWIBFSA-N 0 0 187.239 1.489 50 0 in-vitro ADAARN CC(=O)[C@@H](N)c1ccccc1 165130 166299436 /nfs/dbraw/zinc/29/94/36/166299436.db2.gz FSTYOUCNSTZVDF-SECBINFHSA-N 0 0 149.193 1.275 50 0 ADAARN CC(=O)[C@@H]1CC12CC2 39066980 166300278 /nfs/dbraw/zinc/30/02/78/166300278.db2.gz MSSLYDWUJKWRGG-LURJTMIESA-N 0 0 110.156 1.376 50 0 ADAARN CC(=O)[C@@H]1CCOC(C)(C)C1 3881410 166300319 /nfs/dbraw/zinc/30/03/19/166300319.db2.gz UQZNRIZOPPJPQT-MRVPVSSYSA-N 0 0 156.225 1.781 50 0 ADAARN CC(=O)C1=C(O)C[C@H](C(C)C)C1 43763635 166300642 /nfs/dbraw/zinc/30/06/42/166300642.db2.gz XTJOBPYMNBWTGL-BDAKNGLRSA-N 0 0 168.236 1.827 50 0 ADAARN CC(=O)C1=C(O)CC[C@H](C)C1 34407240 166300757 /nfs/dbraw/zinc/30/07/57/166300757.db2.gz MZQYOPQAFRRAJA-XPUUQOCRSA-N 0 0 154.209 1.581 50 0 ADAARN CC(=O)[C@@H]1C[C@@H]1C 6066667 166300827 /nfs/dbraw/zinc/30/08/27/166300827.db2.gz CSEAGYCTZLEZON-UJURSFKZSA-N 0 0 98.145 1.231 50 0 ADAARN CC(=O)C1=C(O)CCCCC1 39208883 166300972 /nfs/dbraw/zinc/30/09/72/166300972.db2.gz DSOYNVOQUXAPQL-QMMMGPOBSA-N 0 0 154.209 1.725 50 0 ADAARN CC(=O)[C@@H]1CC1(F)F 95774641 166301005 /nfs/dbraw/zinc/30/10/05/166301005.db2.gz WMCSXWSBMCFRAG-BYPYZUCNSA-N 0 0 120.098 1.231 50 0 in-vitro ADAARN CC(=O)[C@@H](O)c1ccccc1 5167103 166301297 /nfs/dbraw/zinc/30/12/97/166301297.db2.gz ZBFFNPODXBJBPW-SECBINFHSA-N 0 0 150.177 1.309 50 0 in-vitro ADAARN CC(=O)[C@@H]1CCCCO1 39205745 166301375 /nfs/dbraw/zinc/30/13/75/166301375.db2.gz POJLCQLDAGLUSH-ZETCQYMHSA-N 0 0 128.171 1.145 50 0 ADAARN CC(=O)C1=C(O)CCCC1 1688310 166301506 /nfs/dbraw/zinc/30/15/06/166301506.db2.gz OEKATORRSPXJHE-ZETCQYMHSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN CC(=O)[C@@H]1CCCOC1 82836352 166301919 /nfs/dbraw/zinc/30/19/19/166301919.db2.gz OYUIDNXVSDOHKE-SSDOTTSWSA-N 0 0 128.171 1.002 50 0 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CC(=O)[C@H](C)Oc1cccnc1 1396072 166306705 /nfs/dbraw/zinc/30/67/05/166306705.db2.gz ZTYZQGCDFOBQTO-QMMMGPOBSA-N 0 0 165.192 1.438 50 0 ADAARN CC(=O)[C@H](C)NC(=O)OC(C)(C)C 34277687 166306935 /nfs/dbraw/zinc/30/69/35/166306935.db2.gz NUAKKRMYBBXGFP-LURJTMIESA-N 0 0 187.239 1.489 50 0 in-vitro ADAARN CC(=O)[C@H](C)C(=O)Nc1ccccc1 71773894 166306958 /nfs/dbraw/zinc/30/69/58/166306958.db2.gz RNZCXQSXXMSWPG-QMMMGPOBSA-N 0 0 191.230 1.850 50 0 ADAARN CC(=O)[C@H](C)Oc1ccccc1O 1382316 166307055 /nfs/dbraw/zinc/30/70/55/166307055.db2.gz AIWPGYYOUHWHRH-QMMMGPOBSA-N 0 0 180.203 1.749 50 0 in-vitro ADAARN CC(=O)[C@H](O)c1ccccc1 1597413 166308094 /nfs/dbraw/zinc/30/80/94/166308094.db2.gz ZBFFNPODXBJBPW-VIFPVBQESA-N 0 0 150.177 1.309 50 0 in-vitro ADAARN CC(=O)C1=C(O)CCCCC1 39208884 166308103 /nfs/dbraw/zinc/30/81/03/166308103.db2.gz DSOYNVOQUXAPQL-MRVPVSSYSA-N 0 0 154.209 1.725 50 0 ADAARN CC(=O)[C@H]1CC12CC2 39066982 166308313 /nfs/dbraw/zinc/30/83/13/166308313.db2.gz MSSLYDWUJKWRGG-ZCFIWIBFSA-N 0 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166311413 /nfs/dbraw/zinc/31/14/13/166311413.db2.gz MZQYOPQAFRRAJA-HTRCEHHLSA-N 0 0 154.209 1.581 50 0 ADAARN CC(=O)[C@H]1C[C@@H]1C 6037994 166311430 /nfs/dbraw/zinc/31/14/30/166311430.db2.gz CSEAGYCTZLEZON-NJGYIYPDSA-N 0 0 98.145 1.231 50 0 ADAARN CC(=O)[C@](C)(O)CC(C)C 1733763 166311496 /nfs/dbraw/zinc/31/14/96/166311496.db2.gz BVYUAISSKQVRJV-MRVPVSSYSA-N 0 0 144.214 1.373 50 0 ADAARN CC(=O)[C@](C)(O)c1ccccc1 1663852 166311631 /nfs/dbraw/zinc/31/16/31/166311631.db2.gz IBWFPYRVHYLXEU-JTQLQIEISA-N 0 0 164.204 1.483 50 0 ADAARN CC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 2534410 166311663 /nfs/dbraw/zinc/31/16/63/166311663.db2.gz NIMLCWCLVJRPFY-DJLDLDEBSA-N 0 0 136.194 1.788 50 0 ADAARN CC(=O)C1=C(O)C[C@H](C(C)C)C1 43763634 166311702 /nfs/dbraw/zinc/31/17/02/166311702.db2.gz XTJOBPYMNBWTGL-RKDXNWHRSA-N 0 0 168.236 1.827 50 0 ADAARN CC(=O)[C@]1(C)CCCO1 87226612 166312190 /nfs/dbraw/zinc/31/21/90/166312190.db2.gz CMFMVWNZRVFKSG-ZETCQYMHSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC(=O)C1=C(O)CC[C@H](C)C1 34407242 166312397 /nfs/dbraw/zinc/31/23/97/166312397.db2.gz MZQYOPQAFRRAJA-POYBYMJQSA-N 0 0 154.209 1.581 50 0 ADAARN CC(=O)c1c(N)cccc1F 75926109 166313361 /nfs/dbraw/zinc/31/33/61/166313361.db2.gz DBBGVWWGWKITGW-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1c(C)nc2ccccn12 3880890 166313368 /nfs/dbraw/zinc/31/33/68/166313368.db2.gz RMDMJJKMOQLKPC-UHFFFAOYSA-N 0 0 174.203 1.845 50 0 in-vitro ADAARN CC(=O)c1c(C)nn2ccsc12 79644987 166313403 /nfs/dbraw/zinc/31/34/03/166313403.db2.gz CISBELWDKWZAOI-UHFFFAOYSA-N 0 0 180.232 1.907 50 0 ADAARN CC(=O)c1[nH]c(C)cc1C 165826 166313420 /nfs/dbraw/zinc/31/34/20/166313420.db2.gz KSZNMNSPWOIFPE-UHFFFAOYSA-N 0 0 137.182 1.834 50 0 in-vitro ADAARN CC(=O)c1c(N)sc2c1CCOC2 83744531 166313487 /nfs/dbraw/zinc/31/34/87/166313487.db2.gz JVJZOUPHTGANMQ-UHFFFAOYSA-N 0 0 197.259 1.606 50 0 in-vitro ADAARN CC(=O)c1c(Cl)ncnc1Cl 67425182 166313538 /nfs/dbraw/zinc/31/35/38/166313538.db2.gz AMOPGZSOKQKCHT-UHFFFAOYSA-N 0 0 191.017 1.986 50 0 in-vitro ADAARN CC(=O)c1c(C)c[nH]c1C 76519 166313542 /nfs/dbraw/zinc/31/35/42/166313542.db2.gz VGZCKCJMYREIKA-UHFFFAOYSA-N 0 0 137.182 1.834 50 0 in-vitro ADAARN CC(=O)C1=CCC=C1 95762554 166313584 /nfs/dbraw/zinc/31/35/84/166313584.db2.gz JQEVQHDUSXJRPG-UHFFFAOYSA-N 0 0 107.132 1.608 50 0 ADAARN CC(=O)c1c(F)cnc2[nH]ccc12 66054264 166313708 /nfs/dbraw/zinc/31/37/08/166313708.db2.gz QOCUJDISJMTOMI-UHFFFAOYSA-N 0 0 178.166 1.905 50 0 in-vitro ADAARN CC(=O)c1c(C)cc(C)[nH]c1=O 3029895 166313864 /nfs/dbraw/zinc/31/38/64/166313864.db2.gz FPZYYMHZCULYSO-UHFFFAOYSA-N 0 0 165.192 1.194 50 0 in-vitro ADAARN CC(=O)c1c(C)nc2sccn12 4094798 166313893 /nfs/dbraw/zinc/31/38/93/166313893.db2.gz UOGOENQNMWUIRE-UHFFFAOYSA-N 0 0 180.232 1.907 50 0 in-vitro ADAARN CC(=O)c1c(C)nc(C)[nH]c1=S 14248136 166313970 /nfs/dbraw/zinc/31/39/70/166313970.db2.gz HSVILJCLICGFSS-UHFFFAOYSA-N 0 0 182.248 1.585 50 0 ADAARN CC(=O)c1c(C)cccc1N 34246977 166314133 /nfs/dbraw/zinc/31/41/33/166314133.db2.gz 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/nfs/dbraw/zinc/31/47/90/166314790.db2.gz NCBHHBZOTLBPLZ-UHFFFAOYSA-N 0 0 175.191 1.240 50 0 ADAARN CC(=O)c1c(C)cccc1O 14488641 166314826 /nfs/dbraw/zinc/31/48/26/166314826.db2.gz ZFUSOVIZZGBORZ-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 ADAARN CC(=O)c1c(C)cc(O)cc1O 1713872 166315028 /nfs/dbraw/zinc/31/50/28/166315028.db2.gz GQXZUABNLSWQJA-UHFFFAOYSA-N 0 0 166.176 1.609 50 0 ADAARN CC(=O)c1c(C)n[nH]c1C 331035 166315171 /nfs/dbraw/zinc/31/51/71/166315171.db2.gz XVFAWYIDDRHPNV-UHFFFAOYSA-N 0 0 138.170 1.229 50 0 in-vitro ADAARN CC(=O)c1c(Cl)cnn1C 2536684 166315181 /nfs/dbraw/zinc/31/51/81/166315181.db2.gz DDHPCKHKJWNLCL-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 ADAARN CC(=O)c1c(N)cc(F)cc1F 95930562 166315342 /nfs/dbraw/zinc/31/53/42/166315342.db2.gz CJKCNBKIGYNVKB-UHFFFAOYSA-N 0 0 171.146 1.750 50 0 ADAARN CC(=O)c1cc(C(F)(F)F)[nH]n1 82398048 166315589 /nfs/dbraw/zinc/31/55/89/166315589.db2.gz ZCINKELYVYKGIL-UHFFFAOYSA-N 0 0 178.113 1.631 50 0 ADAARN CC(=O)c1c(O)ccc2[nH]c(C)nc12 15686571 166315637 /nfs/dbraw/zinc/31/56/37/166315637.db2.gz WFFWSALLZYHSPP-UHFFFAOYSA-N 0 0 190.202 1.780 50 0 ADAARN CC(=O)c1c[nH]c2cnccc12 36466328 166315979 /nfs/dbraw/zinc/31/59/79/166315979.db2.gz VVNOWWBAXYETQZ-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1c(O)nc2ccccn12 64810 166316674 /nfs/dbraw/zinc/31/66/74/166316674.db2.gz JJKWOCRVMRBLGY-UHFFFAOYSA-N 0 0 176.175 1.243 50 0 ADAARN CC(=O)c1c[nH]cc1C 76525 166316678 /nfs/dbraw/zinc/31/66/78/166316678.db2.gz CBTWAEGIWMBHTC-UHFFFAOYSA-N 0 0 123.155 1.526 50 0 ADAARN CC(=O)c1c(O)cccc1O 157768 166316718 /nfs/dbraw/zinc/31/67/18/166316718.db2.gz YPTJKHVBDCRKNF-UHFFFAOYSA-N 0 0 152.149 1.300 50 0 endogenous,in-man ADAARN CC(=O)c1cc(C)cc(O)c1 75538702 166316723 /nfs/dbraw/zinc/31/67/23/166316723.db2.gz ZIGKLMJHSYSKRY-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 ADAARN CC(=O)c1cnc2cc[nH]cc1-2 16678144 166316725 /nfs/dbraw/zinc/31/67/25/166316725.db2.gz KMSUSEBNIYINGN-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 ADAARN CC(=O)c1c(O)cc(O)cc1O 157773 166316808 /nfs/dbraw/zinc/31/68/08/166316808.db2.gz XLEYFDVVXLMULC-UHFFFAOYSA-N 0 0 168.148 1.006 50 0 endogenous,in-man ADAARN CC(=O)c1c(O)cc(C)cc1O 21298191 166316884 /nfs/dbraw/zinc/31/68/84/166316884.db2.gz CUYUORWXJSURNV-UHFFFAOYSA-N 0 0 166.176 1.609 50 0 biogenic,in-vitro ADAARN CC(=O)c1c(O)ccc2[nH]cnc12 12380059 166317048 /nfs/dbraw/zinc/31/70/48/166317048.db2.gz PDCKDXXHFAABGT-UHFFFAOYSA-N 0 0 176.175 1.471 50 0 ADAARN CC(=O)c1c(O)nc2sccn12 64959 166317083 /nfs/dbraw/zinc/31/70/83/166317083.db2.gz SCTHYTZYKBTAEE-UHFFFAOYSA-N 0 0 182.204 1.304 50 0 ADAARN CC(=O)c1cc(C(F)(F)F)nn1C 2536693 166317153 /nfs/dbraw/zinc/31/71/53/166317153.db2.gz VGYXGSWKLZXQRB-UHFFFAOYSA-N 0 0 192.140 1.642 50 0 ADAARN CC(=O)c1cnc2ccccc2c1O 17314849 166317242 /nfs/dbraw/zinc/31/72/42/166317242.db2.gz NZXUIQMHGFPOHI-UHFFFAOYSA-N 0 0 187.198 1.731 50 0 biogenic,in-vitro ADAARN CC(=O)c1cc(C)cc(N)c1O 2569642 166317307 /nfs/dbraw/zinc/31/73/07/166317307.db2.gz UFIFDZMJARCOCP-UHFFFAOYSA-N 0 0 165.192 1.485 50 0 in-vitro ADAARN CC(=O)c1cc(C(C)=O)c(O)cc1O 157769 166317375 /nfs/dbraw/zinc/31/73/75/166317375.db2.gz GEYCQLIOGQPPFM-UHFFFAOYSA-N 0 0 194.186 1.503 50 0 in-vitro ADAARN CC(=O)c1c[nH]c2ncccc12 16678143 166317511 /nfs/dbraw/zinc/31/75/11/166317511.db2.gz OGMZQWPOZWMDQS-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1cc(C(F)(F)F)n(C)n1 95093599 166317514 /nfs/dbraw/zinc/31/75/14/166317514.db2.gz AXVNGFQJUSHUFY-UHFFFAOYSA-N 0 0 192.140 1.642 50 0 ADAARN CC(=O)c1c(O)cccc1F 2572867 166317553 /nfs/dbraw/zinc/31/75/53/166317553.db2.gz PSNPXFMLAVLPPP-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1cc(C)ccc1N 39069635 166317589 /nfs/dbraw/zinc/31/75/89/166317589.db2.gz GKLCEWGCNFPALN-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 in-vitro ADAARN CC(=O)c1cc(C)cc(C)n1 39069626 166317602 /nfs/dbraw/zinc/31/76/02/166317602.db2.gz IWZFETYQIYPLIE-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 ADAARN CC(=O)c1cc(C)ccc1O 88245 166317612 /nfs/dbraw/zinc/31/76/12/166317612.db2.gz YNPDFBFVMJNGKZ-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 endogenous,in-man ADAARN CC(=O)c1c(O)ccc(C)c1O 3124734 166317647 /nfs/dbraw/zinc/31/76/47/166317647.db2.gz QAWBTVDBXWOTRD-UHFFFAOYSA-N 0 0 166.176 1.609 50 0 ADAARN CC(=O)c1c[nH]c2cccnc12 38234076 166317652 /nfs/dbraw/zinc/31/76/52/166317652.db2.gz YDIDFHMKZOAPOL-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1cc(C)cc2nc(N)oc12 228902548 166317659 /nfs/dbraw/zinc/31/76/59/166317659.db2.gz GIODBSZDBCHHBZ-UHFFFAOYSA-N 0 0 190.202 1.921 50 0 ADAARN CC(=O)c1c[nH]c2nccnc12 83269417 166317763 /nfs/dbraw/zinc/31/77/63/166317763.db2.gz GCYNHVZUXWFTIQ-UHFFFAOYSA-N 0 0 161.164 1.161 50 0 ADAARN CC(=O)c1c[nH]cc1C(C)=O 2519512 166317844 /nfs/dbraw/zinc/31/78/44/166317844.db2.gz OUJCBSHOCPFMKG-UHFFFAOYSA-N 0 0 151.165 1.420 50 0 ADAARN CC(=O)c1c[nH]c2ncnc(Cl)c12 90756328 166317888 /nfs/dbraw/zinc/31/78/88/166317888.db2.gz KXOFBMPFLUKIJL-UHFFFAOYSA-N 0 0 195.609 1.814 50 0 ADAARN CC(=O)c1c[nH]c(C(=O)NC(C)C)c1 12977610 166317964 /nfs/dbraw/zinc/31/79/64/166317964.db2.gz LZNMOEKUAJXKPA-UHFFFAOYSA-N 0 0 194.234 1.356 50 0 ADAARN CC(=O)c1c[nH]c(C=O)c1 39068810 166317974 /nfs/dbraw/zinc/31/79/74/166317974.db2.gz YTVCNLYEPORLTG-UHFFFAOYSA-N 0 0 137.138 1.030 50 0 ADAARN CC(=O)c1cc(O)cc(O)c1 2242686 166318382 /nfs/dbraw/zinc/31/83/82/166318382.db2.gz WQXWIKCZNIGMAP-UHFFFAOYSA-N 0 0 152.149 1.300 50 0 endogenous,in-man ADAARN CC(=O)c1cc(Cl)ccn1 38540741 166318512 /nfs/dbraw/zinc/31/85/12/166318512.db2.gz BHKULLGEGMMZQD-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1cc(C=O)n(C)c1 15014838 166318518 /nfs/dbraw/zinc/31/85/18/166318518.db2.gz OWBXRSMVPDNIEH-UHFFFAOYSA-N 0 0 151.165 1.040 50 0 in-vitro ADAARN CC(=O)c1cc(F)cc(F)c1O 152767 166318520 /nfs/dbraw/zinc/31/85/20/166318520.db2.gz MCDJUVXLLXTCFP-UHFFFAOYSA-N 0 0 172.130 1.873 50 0 in-vitro ADAARN CC(=O)c1cc(N)c(O)c(F)c1 41652474 166318528 /nfs/dbraw/zinc/31/85/28/166318528.db2.gz SGWPVPZKFNZEHO-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 ADAARN CC(=O)c1cc(Cl)nc(Cl)n1 95764126 166318569 /nfs/dbraw/zinc/31/85/69/166318569.db2.gz QWFPWSVCWFERSW-UHFFFAOYSA-N 0 0 191.017 1.986 50 0 ADAARN CC(=O)c1cc(F)c(N)c(F)c1 39953663 166318696 /nfs/dbraw/zinc/31/86/96/166318696.db2.gz MLPXEMBDRBECQR-UHFFFAOYSA-N 0 0 171.146 1.750 50 0 in-vitro ADAARN CC(=O)c1cc(Cl)c(=O)[nH]c1C 91294506 166318712 /nfs/dbraw/zinc/31/87/12/166318712.db2.gz QLYZDONRCQRJNB-UHFFFAOYSA-N 0 0 185.610 1.539 50 0 ADAARN CC(=O)c1cc(C)nc(C)c1 39069620 166318727 /nfs/dbraw/zinc/31/87/27/166318727.db2.gz FLQWILGTHKHWNV-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 in-vitro ADAARN CC(=O)c1cc(O)cc(F)c1 84426800 166318829 /nfs/dbraw/zinc/31/88/29/166318829.db2.gz XEMPDCDMXJCUOW-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 ADAARN CC(=O)c1cc(N)cc(C(C)=O)c1 5833499 166318842 /nfs/dbraw/zinc/31/88/42/166318842.db2.gz XUVYQFMQZZYSLO-UHFFFAOYSA-N 0 0 177.203 1.674 50 0 in-vitro ADAARN CC(=O)c1cc(N)ccc1C 39069636 166319210 /nfs/dbraw/zinc/31/92/10/166319210.db2.gz AIQBRIXHBHSDMG-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 in-vitro ADAARN CC(=O)c1cc(F)ccc1N 21298704 166319255 /nfs/dbraw/zinc/31/92/55/166319255.db2.gz JCBLTXXNEXJVFT-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1cc(N)cnc1C 200211391 166319279 /nfs/dbraw/zinc/31/92/79/166319279.db2.gz GNERKKRPIXXQDF-UHFFFAOYSA-N 0 0 150.181 1.175 50 0 in-vitro ADAARN CC(=O)c1cc(Cl)c(=O)oc1C 3075342 166319445 /nfs/dbraw/zinc/31/94/45/166319445.db2.gz CWSYLGFOIWPRPC-UHFFFAOYSA-N 0 0 186.594 1.804 50 0 ADAARN CC(=O)c1cc(Cl)ncc1N 95764028 166319545 /nfs/dbraw/zinc/31/95/45/166319545.db2.gz KCZATQCAWVTNJF-UHFFFAOYSA-N 0 0 170.599 1.520 50 0 ADAARN CC(=O)c1cc(C)on1 32501215 166319548 /nfs/dbraw/zinc/31/95/48/166319548.db2.gz KYVXYWKQFCSMHL-UHFFFAOYSA-N 0 0 125.127 1.186 50 0 in-vitro ADAARN CC(=O)c1cc(C)ns1 82409995 166319709 /nfs/dbraw/zinc/31/97/09/166319709.db2.gz AZTCKFIGYKOLKV-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 ADAARN CC(=O)c1cc(O)ccc1O 164902 166319737 /nfs/dbraw/zinc/31/97/37/166319737.db2.gz WLDWSGZHNBANIO-UHFFFAOYSA-N 0 0 152.149 1.300 50 0 endogenous,in-man ADAARN CC(=O)c1cc(F)ccc1O 152766 166319880 /nfs/dbraw/zinc/31/98/80/166319880.db2.gz KOFFXZYMDLWRHX-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1cc(N)ccc1F 2576659 166319983 /nfs/dbraw/zinc/31/99/83/166319983.db2.gz WYTBQTMYNBKLHE-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1cc(Cl)ncn1 95763986 166320092 /nfs/dbraw/zinc/32/00/92/166320092.db2.gz QVHIQLLZSWXCBL-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1cc(C=O)cs1 3130242 166320160 /nfs/dbraw/zinc/32/01/60/166320160.db2.gz VKJNQKRCLQBBBZ-UHFFFAOYSA-N 0 0 154.190 1.763 50 0 in-vitro ADAARN CC(=O)c1cc(O)ccc1N 13352583 166320313 /nfs/dbraw/zinc/32/03/13/166320313.db2.gz UAYRCOSFOXJQAB-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1cc(O)ccc1F 14989323 166320507 /nfs/dbraw/zinc/32/05/07/166320507.db2.gz IYTWDJSAUFFBRM-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1cc(O)c(C)cc1O 3051350 166320665 /nfs/dbraw/zinc/32/06/65/166320665.db2.gz RYZUSWFYHRXXRU-UHFFFAOYSA-N 0 0 166.176 1.609 50 0 ADAARN CC(=O)c1cc(N)ccc1O 157862 166320776 /nfs/dbraw/zinc/32/07/76/166320776.db2.gz SXLHPBDGZHWKSX-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1ccc(C)cc1N 34190886 166321089 /nfs/dbraw/zinc/32/10/89/166321089.db2.gz BDSDVMMCXGKRJO-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 ADAARN CC(=O)c1cc2c(cc1O)C[C@H](C)O2 4160041 166321094 /nfs/dbraw/zinc/32/10/94/166321094.db2.gz ZVKILWBZDDECOT-LURJTMIESA-N 0 0 192.214 1.918 50 0 ADAARN CC(=O)c1cc2ccccc2oc1=O 57909 166321108 /nfs/dbraw/zinc/32/11/08/166321108.db2.gz CSPIFKKOBWYOEX-UHFFFAOYSA-N 0 0 188.182 1.996 50 0 in-vitro ADAARN CC(=O)c1ccc(C)c(O)c1 14488646 166321203 /nfs/dbraw/zinc/32/12/03/166321203.db2.gz MFJCFSDSJMSMQK-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 in-vitro ADAARN CC(=O)c1cc2c(cc1O)C[C@@H](C)O2 4160040 166321215 /nfs/dbraw/zinc/32/12/15/166321215.db2.gz ZVKILWBZDDECOT-ZCFIWIBFSA-N 0 0 192.214 1.918 50 0 ADAARN CC(=O)c1ccc(-n2ccnn2)cc1 38950320 166321310 /nfs/dbraw/zinc/32/13/10/166321310.db2.gz DZNSIRNGVCUROE-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 ADAARN CC(=O)c1ccc(C(C)(C)C)[nH]c1=O 8729712 166321555 /nfs/dbraw/zinc/32/15/55/166321555.db2.gz JHUIYLMJMURDCO-UHFFFAOYSA-N 0 0 193.246 1.875 50 0 in-vitro ADAARN CC(=O)c1ccc(C)c(F)n1 95763811 166321756 /nfs/dbraw/zinc/32/17/56/166321756.db2.gz BAFJEJRDJWPSMQ-UHFFFAOYSA-N 0 0 153.156 1.732 50 0 ADAARN CC(=O)c1cc[nH]c1 153020 166321848 /nfs/dbraw/zinc/32/18/48/166321848.db2.gz KHHSXHXUQVNBGA-UHFFFAOYSA-N 0 0 109.128 1.217 50 0 in-vitro ADAARN CC(=O)c1cc2c(cc1O)OCO2 11919707 166321849 /nfs/dbraw/zinc/32/18/49/166321849.db2.gz FFTMFTKIHAFVGZ-UHFFFAOYSA-N 0 0 180.159 1.324 50 0 in-vitro ADAARN CC(=O)c1cc2n(n1)CCC2 83268117 166321852 /nfs/dbraw/zinc/32/18/52/166321852.db2.gz TUIXVXUNWLUOTI-UHFFFAOYSA-N 0 0 150.181 1.032 50 0 ADAARN CC(=O)c1ccc(C)c(N)c1 1591218 166321897 /nfs/dbraw/zinc/32/18/97/166321897.db2.gz MCQYTLIHRDCHHT-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 in-vitro ADAARN CC(=O)c1cc2cnccc2[nH]c1=O 154204 166321916 /nfs/dbraw/zinc/32/19/16/166321916.db2.gz KFVXSMTUTDPPFM-UHFFFAOYSA-N 0 0 188.186 1.126 50 0 in-vitro ADAARN CC(=O)c1ccc(-n2cnnc2)cc1 86662540 166321994 /nfs/dbraw/zinc/32/19/94/166321994.db2.gz MCRIBVWZSGVQOE-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1cc2c(cc1N)OCO2 154822 166322043 /nfs/dbraw/zinc/32/20/43/166322043.db2.gz DWTHYSZSRJOMSC-UHFFFAOYSA-N 0 0 179.175 1.200 50 0 in-vitro ADAARN CC(=O)c1cc2c(cc1N)OCCO2 3681422 166322317 /nfs/dbraw/zinc/32/23/17/166322317.db2.gz IYNHYCZHYHZGMW-UHFFFAOYSA-N 0 0 193.202 1.243 50 0 in-vitro ADAARN CC(=O)c1ccc(C)cc1O 157793 166322344 /nfs/dbraw/zinc/32/23/44/166322344.db2.gz LYKDOWJROLHYOT-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 biogenic,in-vitro ADAARN CC(=O)c1ccc(C(C)=O)o1 2173163 166322835 /nfs/dbraw/zinc/32/28/35/166322835.db2.gz HJULPPMMCXMWJA-UHFFFAOYSA-N 0 0 152.149 1.685 50 0 ADAARN CC(=O)c1ccc(-n2cncn2)cc1 3440375 166322847 /nfs/dbraw/zinc/32/28/47/166322847.db2.gz KSFALYRBPWXTPD-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1cc2n(n1)CCCC2 83269624 166322940 /nfs/dbraw/zinc/32/29/40/166322940.db2.gz XVSMJKPTSVSBAS-UHFFFAOYSA-N 0 0 164.208 1.422 50 0 ADAARN CC(=O)c1cc2c(cc1C)OCO2 1704071 166323005 /nfs/dbraw/zinc/32/30/05/166323005.db2.gz KAVOCUHQVRBQAL-UHFFFAOYSA-N 0 0 178.187 1.926 50 0 ADAARN CC(=O)c1ccc(C(=O)N(C)C)s1 39996826 166323054 /nfs/dbraw/zinc/32/30/54/166323054.db2.gz FAXTUNFTMRULEB-UHFFFAOYSA-N 0 0 197.259 1.653 50 0 ADAARN CC(=O)c1cc2ccccc2[nH]c1=O 11727882 166323252 /nfs/dbraw/zinc/32/32/52/166323252.db2.gz YFNDTCZARIEYNK-UHFFFAOYSA-N 0 0 187.198 1.731 50 0 in-vitro ADAARN CC(=O)c1ccc(C(=O)N(C)C)cc1 98179130 166323262 /nfs/dbraw/zinc/32/32/62/166323262.db2.gz KADXGLUHGAXACG-UHFFFAOYSA-N 0 0 191.230 1.591 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(C)c1N 95080050 166323581 /nfs/dbraw/zinc/32/35/81/166323581.db2.gz SVTQXVPJLCQUAX-UHFFFAOYSA-N 0 0 165.192 1.485 50 0 in-vitro ADAARN CC(=O)c1ccc(F)nc1F 71624686 166323794 /nfs/dbraw/zinc/32/37/94/166323794.db2.gz KVBDQWJQRISCAV-UHFFFAOYSA-N 0 0 157.119 1.562 50 0 ADAARN CC(=O)c1ccc([S@@](C)=O)cc1 34618503 166323800 /nfs/dbraw/zinc/32/38/00/166323800.db2.gz NTUFNCGULZBNCK-LBPRGKRZSA-N 0 0 182.244 1.627 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(N)c1 34133818 166323848 /nfs/dbraw/zinc/32/38/48/166323848.db2.gz OMLRRXLWJXURTK-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1ccc(N)cc1C 34246979 166323860 /nfs/dbraw/zinc/32/38/60/166323860.db2.gz RUHKTMSHDAAPRH-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(C(C)=O)c1O 5167583 166323903 /nfs/dbraw/zinc/32/39/03/166323903.db2.gz AONRSNZGOMBWPX-UHFFFAOYSA-N 0 0 194.186 1.503 50 0 ADAARN CC(=O)c1ccc(O)cc1 330136 166323969 /nfs/dbraw/zinc/32/39/69/166323969.db2.gz TXFPEBPIARQUIG-UHFFFAOYSA-N 0 0 136.150 1.595 50 0 biogenic,in-vitro ADAARN CC(=O)c1ccc2c(c1)CCN2 1701691 166324017 /nfs/dbraw/zinc/32/40/17/166324017.db2.gz GYMZRGMAWRJZPV-UHFFFAOYSA-N 0 0 161.204 1.857 50 0 in-vitro ADAARN CC(=O)c1ccc2[nH]cnc2c1 36197504 166324038 /nfs/dbraw/zinc/32/40/38/166324038.db2.gz PLHBJRPIYKTQOU-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)CC(=O)N2C 26516366 166324062 /nfs/dbraw/zinc/32/40/62/166324062.db2.gz AHQIHGKKAIQSII-UHFFFAOYSA-N 0 0 189.214 1.408 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)CC(=O)N2 19269461 166324179 /nfs/dbraw/zinc/32/41/79/166324179.db2.gz HRMQSJQDTTZJPC-UHFFFAOYSA-N 0 0 175.187 1.384 50 0 in-vitro ADAARN CC(=O)c1ccc(N)c(F)c1 20310704 166324191 /nfs/dbraw/zinc/32/41/91/166324191.db2.gz HAGOSDNWHSSVDX-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1ccc(N(C)C)cc1O 72294350 166324251 /nfs/dbraw/zinc/32/42/51/166324251.db2.gz PKUCBGNNGAEELT-UHFFFAOYSA-N 0 0 179.219 1.661 50 0 in-vitro ADAARN CC(=O)c1ccc(N)cc1O 157818 166324292 /nfs/dbraw/zinc/32/42/92/166324292.db2.gz QQZFVONVJPXCSQ-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1ccc(N)c(O)c1 26895550 166324305 /nfs/dbraw/zinc/32/43/05/166324305.db2.gz WZAPYTYGOKOEEK-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1ccc(O)cc1O 38028 166324340 /nfs/dbraw/zinc/32/43/40/166324340.db2.gz SULYEHHGGXARJS-UHFFFAOYSA-N 0 0 152.149 1.300 50 0 endogenous,in-man ADAARN CC(=O)c1ccc(N(C)C)cc1 265980 166324480 /nfs/dbraw/zinc/32/44/80/166324480.db2.gz HUDYANRNMZDQGA-UHFFFAOYSA-N 0 0 163.220 1.955 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)CCN2C 19722103 166324551 /nfs/dbraw/zinc/32/45/51/166324551.db2.gz YYLSIIQLPZYTTJ-UHFFFAOYSA-N 0 0 175.231 1.882 50 0 ADAARN CC(=O)c1ccc(NC=O)cc1 3080942 166324702 /nfs/dbraw/zinc/32/47/02/166324702.db2.gz GFPJVIAZPWVQRL-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 ADAARN CC(=O)c1ccc(CO)cc1 32172945 166324717 /nfs/dbraw/zinc/32/47/17/166324717.db2.gz RRENWXJYWGKSKD-UHFFFAOYSA-N 0 0 150.177 1.382 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)COC2 39071193 166324895 /nfs/dbraw/zinc/32/48/95/166324895.db2.gz BWYLJWWBDQIWPZ-UHFFFAOYSA-N 0 0 162.188 1.919 50 0 ADAARN CC(=O)c1ccc(OCCO)cc1 2163752 166325005 /nfs/dbraw/zinc/32/50/05/166325005.db2.gz GAGUQISURGFYNC-UHFFFAOYSA-N 0 0 180.203 1.260 50 0 ADAARN CC(=O)c1ccc(F)cc1N 34245848 166325099 /nfs/dbraw/zinc/32/50/99/166325099.db2.gz CTGQOICFEKCNSV-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)CCC(=O)N2 19397180 166325137 /nfs/dbraw/zinc/32/51/37/166325137.db2.gz FXPPYJRCOQZMIL-UHFFFAOYSA-N 0 0 189.214 1.774 50 0 in-vitro ADAARN CC(=O)c1ccc2[nH]c(=O)[nH]c2c1 9646724 166325156 /nfs/dbraw/zinc/32/51/56/166325156.db2.gz WHQVLSZDGFJRJL-UHFFFAOYSA-N 0 0 176.175 1.059 50 0 in-vitro ADAARN CC(=O)c1ccc(NCCO)cc1 1691640 166325168 /nfs/dbraw/zinc/32/51/68/166325168.db2.gz UTFWDAGLPYYPIN-UHFFFAOYSA-N 0 0 179.219 1.293 50 0 ADAARN CC(=O)c1ccc(F)cc1O 2512486 166325189 /nfs/dbraw/zinc/32/51/89/166325189.db2.gz HLTBTUXAMVOKIH-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)CCO2 4027271 166325253 /nfs/dbraw/zinc/32/52/53/166325253.db2.gz MMVUJVASBDVNGJ-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 biogenic,in-vitro ADAARN CC(=O)c1ccc(Cl)nc1 161835 166325273 /nfs/dbraw/zinc/32/52/73/166325273.db2.gz UXSNZYGTQTXRAD-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1ccc(N)c(N)c1 5833517 166325274 /nfs/dbraw/zinc/32/52/74/166325274.db2.gz FFVSGYAQHXJFAL-UHFFFAOYSA-N 0 0 150.181 1.054 50 0 in-vitro ADAARN CC(=O)c1ccc(F)c(O)c1 36533668 166325286 /nfs/dbraw/zinc/32/52/86/166325286.db2.gz WZADRGNQKQFMHI-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(C)c1 164888 166325300 /nfs/dbraw/zinc/32/53/00/166325300.db2.gz LXBHHIZIQVZGFN-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 in-man ADAARN CC(=O)c1ccc(F)c(N)c1 21985959 166325352 /nfs/dbraw/zinc/32/53/52/166325352.db2.gz LUKSDHOQKVTGGT-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 in-vitro ADAARN CC(=O)c1ccc2[nH]c(=O)oc2c1 58193 166325355 /nfs/dbraw/zinc/32/53/55/166325355.db2.gz QXBNAXVXLAHDTE-UHFFFAOYSA-N 0 0 177.159 1.324 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(CCO)c1 12505786 166325356 /nfs/dbraw/zinc/32/53/56/166325356.db2.gz KLCSKEIAIWQUEE-UHFFFAOYSA-N 0 0 180.203 1.130 50 0 biogenic,in-vitro ADAARN CC(=O)c1ccc(N)cc1 157539 166325365 /nfs/dbraw/zinc/32/53/65/166325365.db2.gz GPRYKVSEZCQIHD-UHFFFAOYSA-N 0 0 135.166 1.471 50 0 in-vitro ADAARN CC(=O)c1ccc(O)cc1C 1691583 166325449 /nfs/dbraw/zinc/32/54/49/166325449.db2.gz IAMNVCJECQWBLZ-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 in-vitro ADAARN CC(=O)c1ccc2[nH]c(=O)sc2c1 58191 166325548 /nfs/dbraw/zinc/32/55/48/166325548.db2.gz UFRAIEFXNRTICG-UHFFFAOYSA-N 0 0 193.227 1.792 50 0 ADAARN CC(=O)c1ccc(OC=O)cc1O 8048250 166325584 /nfs/dbraw/zinc/32/55/84/166325584.db2.gz CRVBSMIQHOUPJI-UHFFFAOYSA-N 0 0 180.159 1.130 50 0 ADAARN CC(=O)c1ccc(F)nc1 39068961 166325627 /nfs/dbraw/zinc/32/56/27/166325627.db2.gz BQQPPKSWFCUWCN-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1ccc(F)cn1 82046932 166325758 /nfs/dbraw/zinc/32/57/58/166325758.db2.gz VSPHPRHMHNAYBJ-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1ccc(Cl)nn1 64033432 166325767 /nfs/dbraw/zinc/32/57/67/166325767.db2.gz FSVMLIDYMQRPDD-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(CO)c1 507760 166325775 /nfs/dbraw/zinc/32/57/75/166325775.db2.gz VRNWCXMMNFZAJN-UHFFFAOYSA-N 0 0 166.176 1.087 50 0 in-vitro ADAARN CC(=O)c1ccc2n[nH]cc2c1 31893117 166325864 /nfs/dbraw/zinc/32/58/64/166325864.db2.gz WYLOAPVBIBQLJT-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1ccc(S(C)(=O)=O)cc1 153497 166325901 /nfs/dbraw/zinc/32/59/01/166325901.db2.gz KAVZYDHKJNABPC-UHFFFAOYSA-N 0 0 198.243 1.293 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(C)c1O 163302 166325972 /nfs/dbraw/zinc/32/59/72/166325972.db2.gz KMTLZBUHQPQFAV-UHFFFAOYSA-N 0 0 166.176 1.609 50 0 in-vitro ADAARN CC(=O)c1ccc(NC(N)=O)cc1 1641412 166326001 /nfs/dbraw/zinc/32/60/01/166326001.db2.gz NOFYCZGGZKBMJN-UHFFFAOYSA-N 0 0 178.191 1.380 50 0 in-vitro ADAARN CC(=O)c1ccc(NN)cc1 3676532 166326036 /nfs/dbraw/zinc/32/60/36/166326036.db2.gz KSCXBGRIQVSKJE-UHFFFAOYSA-N 0 0 150.181 1.175 50 0 in-vitro ADAARN CC(=O)c1ccc([S@](C)=O)cc1 34618501 166326192 /nfs/dbraw/zinc/32/61/92/166326192.db2.gz NTUFNCGULZBNCK-GFCCVEGCSA-N 0 0 182.244 1.627 50 0 in-vitro ADAARN CC(=O)c1ccc(NC(N)=S)cc1 5713079 166326243 /nfs/dbraw/zinc/32/62/43/166326243.db2.gz VVIUKYOXYSWCOF-UHFFFAOYSA-N 0 0 194.259 1.545 50 0 in-vitro ADAARN CC(=O)c1ccc(Cl)cn1 34333835 166326253 /nfs/dbraw/zinc/32/62/53/166326253.db2.gz VVYMEQBXUFPILB-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1ccc(O)c(C(C)=O)c1 366886 166326302 /nfs/dbraw/zinc/32/63/02/166326302.db2.gz GKWLKAFZCJLZIG-UHFFFAOYSA-N 0 0 178.187 1.797 50 0 ADAARN CC(=O)c1cccc(C(C)=O)n1 1081261 166326532 /nfs/dbraw/zinc/32/65/32/166326532.db2.gz BEZVGIHGZPLGBL-UHFFFAOYSA-N 0 0 163.176 1.487 50 0 in-vitro ADAARN CC(=O)c1cccc(CO)c1 34424778 166326548 /nfs/dbraw/zinc/32/65/48/166326548.db2.gz HVDBVWZKUQYGPL-UHFFFAOYSA-N 0 0 150.177 1.382 50 0 in-vitro ADAARN CC(=O)c1cccc(N)c1O 2586023 166326680 /nfs/dbraw/zinc/32/66/80/166326680.db2.gz NLLYXOVHEQVWJF-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1cccc2oc(=O)[nH]c12 13305131 166326841 /nfs/dbraw/zinc/32/68/41/166326841.db2.gz FZAQRVWPQCXSPC-UHFFFAOYSA-N 0 0 177.159 1.324 50 0 endogenous,in-man ADAARN CC(=O)c1ccc2nccnc2c1 26443314 166326853 /nfs/dbraw/zinc/32/68/53/166326853.db2.gz DZJNWCSVQXNMFO-UHFFFAOYSA-N 0 0 172.187 1.832 50 0 ADAARN CC(=O)c1cccc(C)c1N 5161163 166326885 /nfs/dbraw/zinc/32/68/85/166326885.db2.gz SIAKXVRAWQIXRD-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 ADAARN CC(=O)c1cccc2c1C(=O)NC2 91368557 166326905 /nfs/dbraw/zinc/32/69/05/166326905.db2.gz NOKNXIGZLZCGBA-UHFFFAOYSA-N 0 0 175.187 1.133 50 0 in-vitro ADAARN CC(=O)c1ccc[nH]1 153027 166326911 /nfs/dbraw/zinc/32/69/11/166326911.db2.gz IGJQUJNPMOYEJY-UHFFFAOYSA-N 0 0 109.128 1.217 50 0 endogenous,in-man ADAARN CC(=O)c1cccc(NC=O)c1 3081003 166326925 /nfs/dbraw/zinc/32/69/25/166326925.db2.gz WOUIHWHNWKWHPT-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 in-vitro ADAARN CC(=O)c1cccc2c[nH]nc12 36533314 166326943 /nfs/dbraw/zinc/32/69/43/166326943.db2.gz BTLVDERQIQFTRL-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1cccc(F)c1N 39069942 166326955 /nfs/dbraw/zinc/32/69/55/166326955.db2.gz HPRQOLBJHOAIQK-UHFFFAOYSA-N 0 0 153.156 1.611 50 0 ADAARN CC(=O)c1cccc(N2CCC2=O)c1 166608773 166326964 /nfs/dbraw/zinc/32/69/64/166326964.db2.gz SYXZFPHDSAVEIM-UHFFFAOYSA-N 0 0 189.214 1.626 50 0 ADAARN CC(=O)c1ccc2c(c1)NC(=O)CO2 4207040 166326978 /nfs/dbraw/zinc/32/69/78/166326978.db2.gz BKJFWHFUERNXLJ-UHFFFAOYSA-N 0 0 191.186 1.220 50 0 in-vitro ADAARN CC(=O)c1ccc2cnn(C)c2c1 36533317 166327041 /nfs/dbraw/zinc/32/70/41/166327041.db2.gz TWEFAZURHNZEOD-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 ADAARN CC(=O)c1cccc2nn(C)cc12 36533321 166327063 /nfs/dbraw/zinc/32/70/63/166327063.db2.gz SZIZXIWWAVDLEP-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1ccc2cccnc2n1 104394737 166327081 /nfs/dbraw/zinc/32/70/81/166327081.db2.gz DUMNPJGEKDCKPC-UHFFFAOYSA-N 0 0 172.187 1.832 50 0 ADAARN CC(=O)c1ccc2nn(C)cc2c1 36533323 166327091 /nfs/dbraw/zinc/32/70/91/166327091.db2.gz PHIUTXLMCSJVNX-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 ADAARN CC(=O)c1cccc(F)n1 1732272 166327098 /nfs/dbraw/zinc/32/70/98/166327098.db2.gz FUQLSKITBLFONX-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 ADAARN CC(=O)c1ccc2c(c1N)OCCO2 3622539 166327305 /nfs/dbraw/zinc/32/73/05/166327305.db2.gz QFVBGQSEENKMNA-UHFFFAOYSA-N 0 0 193.202 1.243 50 0 ADAARN CC(=O)c1ccc2c(c1)OCC(=O)N2 16321992 166327333 /nfs/dbraw/zinc/32/73/33/166327333.db2.gz ACFYAUKMPJWHID-UHFFFAOYSA-N 0 0 191.186 1.220 50 0 in-vitro ADAARN CC(=O)c1cccc2cn(C)nc12 36533327 166327396 /nfs/dbraw/zinc/32/73/96/166327396.db2.gz UPNZBUHIUFAUGN-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 ADAARN CC(=O)c1cccc(O)c1F 75926786 166327425 /nfs/dbraw/zinc/32/74/25/166327425.db2.gz DHQLBLUQZYGIAG-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1cccc2cnn(C)c12 36533319 166327440 /nfs/dbraw/zinc/32/74/40/166327440.db2.gz XGYYSLYITFEONB-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1ccc2oc(=O)[nH]c2c1 34469791 166327443 /nfs/dbraw/zinc/32/74/43/166327443.db2.gz OBVGYSAEPAIRLR-UHFFFAOYSA-N 0 0 177.159 1.324 50 0 ADAARN CC(=O)c1cccc(-n2cnnc2)c1 86662543 166327519 /nfs/dbraw/zinc/32/75/19/166327519.db2.gz FNXYBMILANRLDX-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 ADAARN CC(=O)c1cccc(C=O)c1 2563910 166327546 /nfs/dbraw/zinc/32/75/46/166327546.db2.gz QVNFUJVNBRCKNJ-UHFFFAOYSA-N 0 0 148.161 1.702 50 0 ADAARN CC(=O)c1ccc2c(c1)NC(=O)CN2 59916462 166327559 /nfs/dbraw/zinc/32/75/59/166327559.db2.gz HCGVJALEHMCHGT-UHFFFAOYSA-N 0 0 190.202 1.253 50 0 ADAARN CC(=O)c1ccc2c(c1)OCC2 39071179 166327575 /nfs/dbraw/zinc/32/75/75/166327575.db2.gz FGMNFKJFNHRARH-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 ADAARN CC(=O)c1cccc(Cl)n1 35854895 166327579 /nfs/dbraw/zinc/32/75/79/166327579.db2.gz KFBYRBFYHOJYTG-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1cccc(S(C)(=O)=O)c1 82384533 166327606 /nfs/dbraw/zinc/32/76/06/166327606.db2.gz KXBGSIFAYKVMKG-UHFFFAOYSA-N 0 0 198.243 1.293 50 0 in-vitro ADAARN CC(=O)c1ccc2c[nH]nc2c1 36533312 166327640 /nfs/dbraw/zinc/32/76/40/166327640.db2.gz PCVRYEUFVDIBFI-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1cccc2[nH]cnc12 82850177 166327666 /nfs/dbraw/zinc/32/76/66/166327666.db2.gz HQWFHRRBDCBYQS-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 ADAARN CC(=O)c1cccc2c1OCC2 39071222 166327671 /nfs/dbraw/zinc/32/76/71/166327671.db2.gz MSFONFAIHVPZHN-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 in-vitro ADAARN CC(=O)c1cccc(N)c1 157542 166327752 /nfs/dbraw/zinc/32/77/52/166327752.db2.gz CKQHAYFOPRIUOM-UHFFFAOYSA-N 0 0 135.166 1.471 50 0 in-vitro ADAARN CC(=O)c1ccc2c(cnn2C)c1 31893136 166327788 /nfs/dbraw/zinc/32/77/88/166327788.db2.gz NDQKQWAVLOAVRY-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1cccc(O)c1C 39069704 166327916 /nfs/dbraw/zinc/32/79/16/166327916.db2.gz ZGMOESHBYCGMDS-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 ADAARN CC(=O)c1ccc2oc(N)nc2c1 97757417 166327953 /nfs/dbraw/zinc/32/79/53/166327953.db2.gz BOUWFGOKSUXCSR-UHFFFAOYSA-N 0 0 176.175 1.613 50 0 ADAARN CC(=O)c1cccc(NC(N)=S)c1 2390132 166327970 /nfs/dbraw/zinc/32/79/70/166327970.db2.gz NTHCFGIAOBBZFD-UHFFFAOYSA-N 0 0 194.259 1.545 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)NCCO2 19755545 166328002 /nfs/dbraw/zinc/32/80/02/166328002.db2.gz KJYZRXVGOQBIJW-UHFFFAOYSA-N 0 0 177.203 1.694 50 0 ADAARN CC(=O)c1cccc(C)c1O 1678783 166328008 /nfs/dbraw/zinc/32/80/08/166328008.db2.gz GUGXENROMIJRPN-UHFFFAOYSA-N 0 0 150.177 1.903 50 0 in-vitro ADAARN CC(=O)c1cccc(N(C)C(C)=O)c1 16123524 166328144 /nfs/dbraw/zinc/32/81/44/166328144.db2.gz FTTSEBPNAOFITJ-UHFFFAOYSA-N 0 0 191.230 1.872 50 0 in-vitro ADAARN CC(=O)c1ccc2nccn2c1 82850180 166328163 /nfs/dbraw/zinc/32/81/63/166328163.db2.gz OVXVHBLEQBCOCU-UHFFFAOYSA-N 0 0 160.176 1.537 50 0 ADAARN CC(=O)c1ccc2c(c1)OCO2 154661 166328257 /nfs/dbraw/zinc/32/82/57/166328257.db2.gz BMHMKWXYXFBWMI-UHFFFAOYSA-N 0 0 164.160 1.618 50 0 biogenic,in-vitro ADAARN CC(=O)c1cccc2c1cnn2C 36533315 166328389 /nfs/dbraw/zinc/32/83/89/166328389.db2.gz JWKGENUMGZSMLE-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1ccc2cn(C)nc2c1 36533325 166328411 /nfs/dbraw/zinc/32/84/11/166328411.db2.gz DRSPJVFUAZEMSY-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1cccc(F)c1O 34448494 166328429 /nfs/dbraw/zinc/32/84/29/166328429.db2.gz WXTHZWWWCICGAN-UHFFFAOYSA-N 0 0 154.140 1.734 50 0 in-vitro ADAARN CC(=O)c1cccc(N)c1C 39048414 166328463 /nfs/dbraw/zinc/32/84/63/166328463.db2.gz XRGZUSXNHIQMNA-UHFFFAOYSA-N 0 0 149.193 1.780 50 0 ADAARN CC(=O)c1cccc(O)c1 157435 166328476 /nfs/dbraw/zinc/32/84/76/166328476.db2.gz LUJMEECXHPYQOF-UHFFFAOYSA-N 0 0 136.150 1.595 50 0 biogenic,in-vitro ADAARN CC(=O)c1cccc2nc(N)oc12 62498605 166328482 /nfs/dbraw/zinc/32/84/82/166328482.db2.gz XDOGVUIZHJFHFG-UHFFFAOYSA-N 0 0 176.175 1.613 50 0 ADAARN CC(=O)c1cccc2oc(N)nc12 228902908 166328491 /nfs/dbraw/zinc/32/84/91/166328491.db2.gz HOEGUQOIGSPUSN-UHFFFAOYSA-N 0 0 176.175 1.613 50 0 ADAARN CC(=O)c1cccc(N(C)C)c1 2522784 166328508 /nfs/dbraw/zinc/32/85/08/166328508.db2.gz KYEMJVGXLJXCSM-UHFFFAOYSA-N 0 0 163.220 1.955 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)NCC2 34060579 166328519 /nfs/dbraw/zinc/32/85/19/166328519.db2.gz IPLQKFTXVNWKGX-UHFFFAOYSA-N 0 0 161.204 1.857 50 0 in-vitro ADAARN CC(=O)c1cccc(O)c1N 2037774 166328561 /nfs/dbraw/zinc/32/85/61/166328561.db2.gz DIIASMSSGMRMQF-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN CC(=O)c1ccc2c(c1)ncn2C 31893092 166328563 /nfs/dbraw/zinc/32/85/63/166328563.db2.gz VAIJTGGDAUZFAD-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 ADAARN CC(=O)c1cccc2[nH]ncc12 36533310 166328617 /nfs/dbraw/zinc/32/86/17/166328617.db2.gz KNEPJECVXQDROO-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1cccc(C)n1 1690027 166328679 /nfs/dbraw/zinc/32/86/79/166328679.db2.gz FPQMUQPPAYCAME-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 endogenous,in-man ADAARN CC(=O)c1ccc2c(c1)OCCO2 3861306 166328743 /nfs/dbraw/zinc/32/87/43/166328743.db2.gz HGVWMTAIIYNQSI-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN CC(=O)c1cccc(-n2ccnn2)c1 82879421 166328755 /nfs/dbraw/zinc/32/87/55/166328755.db2.gz AEDNPNIFSJCYBF-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1cccc2c1OCO2 34135995 166328766 /nfs/dbraw/zinc/32/87/66/166328766.db2.gz OFSKUXTYCXGOIU-UHFFFAOYSA-N 0 0 164.160 1.618 50 0 in-vitro ADAARN CC(=O)c1ccco1 157401 166329259 /nfs/dbraw/zinc/32/92/59/166329259.db2.gz IEMMBWWQXVXBEU-UHFFFAOYSA-N 0 0 110.112 1.482 50 0 endogenous,in-man ADAARN CC(=O)c1ccsc1 334460 166329352 /nfs/dbraw/zinc/32/93/52/166329352.db2.gz RNIDWJDZNNVFDY-UHFFFAOYSA-N 0 0 126.180 1.951 50 0 endogenous,in-man ADAARN CC(=O)c1cccnc1F 8698255 166329355 /nfs/dbraw/zinc/32/93/55/166329355.db2.gz KEEHTCBOJCVCNO-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1ccccc1NC=O 163315 166329358 /nfs/dbraw/zinc/32/93/58/166329358.db2.gz WAEJUYSDAMMJMI-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 in-vitro ADAARN CC(=O)c1cn2cc(C)ccc2n1 82868231 166329390 /nfs/dbraw/zinc/32/93/90/166329390.db2.gz RPDNDVDPLAOFFG-UHFFFAOYSA-N 0 0 174.203 1.845 50 0 in-vitro ADAARN CC(=O)c1cnc(C)s1 54159096 166329392 /nfs/dbraw/zinc/32/93/92/166329392.db2.gz ANUKYNIYGCGGNK-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 in-vitro ADAARN CC(=O)c1ccnc(Cl)n1 82046754 166329405 /nfs/dbraw/zinc/32/94/05/166329405.db2.gz ITCRDUUQMVEFAV-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1cnc(C(F)(F)F)nc1 82390702 166329440 /nfs/dbraw/zinc/32/94/40/166329440.db2.gz PYPMJCITMDCSQX-UHFFFAOYSA-N 0 0 190.124 1.698 50 0 ADAARN CC(=O)c1ccccc1S(C)(=O)=O 39256601 166329454 /nfs/dbraw/zinc/32/94/54/166329454.db2.gz WSKOAKKDKHMMAU-UHFFFAOYSA-N 0 0 198.243 1.293 50 0 ADAARN CC(=O)c1ccn(C)c1 2539414 166329489 /nfs/dbraw/zinc/32/94/89/166329489.db2.gz SZYIVZGXCXFXDN-UHFFFAOYSA-N 0 0 123.155 1.228 50 0 in-vitro ADAARN CC(=O)c1cccnc1N(C)C 95221234 166329507 /nfs/dbraw/zinc/32/95/07/166329507.db2.gz QHVAQGBTCSFCGC-UHFFFAOYSA-N 0 0 164.208 1.350 50 0 ADAARN CC(=O)c1cnc(Cl)nc1 34132842 166329555 /nfs/dbraw/zinc/32/95/55/166329555.db2.gz LISVHIVILJZRDH-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1cccnc1C 13306840 166329564 /nfs/dbraw/zinc/32/95/64/166329564.db2.gz NNBYTRDSKTZTGA-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 ADAARN CC(=O)c1ccns1 12650017 166329683 /nfs/dbraw/zinc/32/96/83/166329683.db2.gz MBWMPBZHWMUNDQ-UHFFFAOYSA-N 0 0 127.168 1.346 50 0 in-vitro ADAARN CC(=O)c1ccnn1C(C)(C)C 75844525 166329716 /nfs/dbraw/zinc/32/97/16/166329716.db2.gz BFIWLESJJCZTKT-UHFFFAOYSA-N 0 0 166.224 1.841 50 0 ADAARN CC(=O)c1cn2c(n1)CCCC2 39071568 166329788 /nfs/dbraw/zinc/32/97/88/166329788.db2.gz LZWLPZFKVZUHMH-UHFFFAOYSA-N 0 0 164.208 1.422 50 0 in-vitro ADAARN CC(=O)c1ccccc1N(C)C 19871165 166329842 /nfs/dbraw/zinc/32/98/42/166329842.db2.gz WUWUMGUYJOCPGG-UHFFFAOYSA-N 0 0 163.220 1.955 50 0 in-vitro ADAARN CC(=O)c1cnc(C)c(C)c1 95763886 166329890 /nfs/dbraw/zinc/32/98/90/166329890.db2.gz OKBQIMWZTMCYPB-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 ADAARN CC(=O)c1ccncc1F 39068958 166330001 /nfs/dbraw/zinc/33/00/01/166330001.db2.gz PPULDLJGJZUOBS-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1ccccc1C=O 2563911 166330048 /nfs/dbraw/zinc/33/00/48/166330048.db2.gz VDEAMZDXUCYOQJ-UHFFFAOYSA-N 0 0 148.161 1.702 50 0 ADAARN CC(=O)c1cn(C(C)C)c(=O)s1 67351034 166330106 /nfs/dbraw/zinc/33/01/06/166330106.db2.gz OZFIYCKOKYJNSB-UHFFFAOYSA-N 0 0 185.248 1.693 50 0 ADAARN CC(=O)c1cnc(C)cc1C 34191689 166330229 /nfs/dbraw/zinc/33/02/29/166330229.db2.gz JSVYKRABSVRQRH-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 in-vitro ADAARN CC(=O)c1cn(-c2ccccc2)nn1 33814399 166330236 /nfs/dbraw/zinc/33/02/36/166330236.db2.gz XGJNBFOAUGABHH-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1cnc(Cl)cn1 44560058 166330253 /nfs/dbraw/zinc/33/02/53/166330253.db2.gz NMMJHUZSTPHGCA-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1ccoc1 334128 166330293 /nfs/dbraw/zinc/33/02/93/166330293.db2.gz GCCKHXWBNPBUOD-UHFFFAOYSA-N 0 0 110.112 1.482 50 0 in-vitro ADAARN CC(=O)c1ccncc1C 13306848 166330387 /nfs/dbraw/zinc/33/03/87/166330387.db2.gz MWTAIRKNMHLZBS-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 endogenous,in-man ADAARN CC(=O)c1ccncc1 1555299 166330419 /nfs/dbraw/zinc/33/04/19/166330419.db2.gz WMQUKDQWMMOHSA-UHFFFAOYSA-N 0 0 121.139 1.284 50 0 in-vitro ADAARN CC(=O)c1cnc(N(C)C)s1 339751 166330423 /nfs/dbraw/zinc/33/04/23/166330423.db2.gz UCABLVINQYWAPR-UHFFFAOYSA-N 0 0 170.237 1.412 50 0 aggregator ADAARN CC(=O)c1cccn1C 1561741 166330499 /nfs/dbraw/zinc/33/04/99/166330499.db2.gz NZFLWVDXYUGFAV-UHFFFAOYSA-N 0 0 123.155 1.228 50 0 endogenous,in-man ADAARN CC(=O)c1cnc(Cl)s1 36533672 166330535 /nfs/dbraw/zinc/33/05/35/166330535.db2.gz FEFASRDHSOUVEG-UHFFFAOYSA-N 0 0 161.613 1.999 50 0 ADAARN CC(=O)c1cccs1 157402 166330559 /nfs/dbraw/zinc/33/05/59/166330559.db2.gz WYJOVVXUZNRJQY-UHFFFAOYSA-N 0 0 126.180 1.951 50 0 endogenous,in-man ADAARN CC(=O)c1ccnc(Cl)c1 12336499 166330607 /nfs/dbraw/zinc/33/06/07/166330607.db2.gz ZJCGPQZERFBGSM-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1cnc(Cl)nc1Cl 26440857 166330694 /nfs/dbraw/zinc/33/06/94/166330694.db2.gz LQPFSUBPAKSGQX-UHFFFAOYSA-N 0 0 191.017 1.986 50 0 ADAARN CC(=O)c1ccnc(C)c1 13306845 166330767 /nfs/dbraw/zinc/33/07/67/166330767.db2.gz NIGBUKPEJHINOG-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 endogenous,in-man ADAARN CC(=O)c1cn(C(C)C)nn1 39069935 166330949 /nfs/dbraw/zinc/33/09/49/166330949.db2.gz WQBUQCVXDZQIOV-UHFFFAOYSA-N 0 0 153.185 1.062 50 0 in-vitro ADAARN CC(=O)c1cccnc1Cl 2513861 166330962 /nfs/dbraw/zinc/33/09/62/166330962.db2.gz WIWIOUAFBHZLNQ-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1cnc(N(C)C)nc1C 3130147 166331111 /nfs/dbraw/zinc/33/11/11/166331111.db2.gz YNLSTXWLLJYXIJ-UHFFFAOYSA-N 0 0 179.223 1.054 50 0 ADAARN CC(=O)c1ccccc1 896628 166331136 /nfs/dbraw/zinc/33/11/36/166331136.db2.gz KWOLFJPFCHCOCG-UHFFFAOYSA-N 0 0 120.151 1.889 50 0 endogenous,world ADAARN CC(=O)c1ccnc(Cl)c1N 2524930 166331149 /nfs/dbraw/zinc/33/11/49/166331149.db2.gz ILNWFHDCOPCVDZ-UHFFFAOYSA-N 0 0 170.599 1.520 50 0 in-vitro ADAARN CC(=O)c1ccn2ccnc2c1 82850181 166331208 /nfs/dbraw/zinc/33/12/08/166331208.db2.gz NUOQSUYSPVAFNO-UHFFFAOYSA-N 0 0 160.176 1.537 50 0 in-vitro ADAARN CC(=O)c1ccsn1 82836173 166331320 /nfs/dbraw/zinc/33/13/20/166331320.db2.gz UVLNTEYLVSFUIH-UHFFFAOYSA-N 0 0 127.168 1.346 50 0 ADAARN CC(=O)c1ccnc(F)c1 34143956 166331344 /nfs/dbraw/zinc/33/13/44/166331344.db2.gz OJYXKBMRTTZINQ-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1ccccn1 1655483 166331394 /nfs/dbraw/zinc/33/13/94/166331394.db2.gz AJKVQEKCUACUMD-UHFFFAOYSA-N 0 0 121.139 1.284 50 0 endogenous,in-man ADAARN CC(=O)c1cn2ccccc2n1 38350271 166331407 /nfs/dbraw/zinc/33/14/07/166331407.db2.gz GCYDHNHJLGOKSB-UHFFFAOYSA-N 0 0 160.176 1.537 50 0 in-vitro ADAARN CC(=O)c1ccccc1-n1ccnn1 82879425 166331417 /nfs/dbraw/zinc/33/14/17/166331417.db2.gz VCEJGOCGWVXUMU-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1ccnc2[nH]ccc12 79047719 166331419 /nfs/dbraw/zinc/33/14/19/166331419.db2.gz LREYCLZAMNJBSI-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1ccncc1Cl 38540754 166331434 /nfs/dbraw/zinc/33/14/34/166331434.db2.gz USENXBJIUNFKAX-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1cnc(C)nc1C 1711128 166331439 /nfs/dbraw/zinc/33/14/39/166331439.db2.gz ULFYOIKCNJOCFW-UHFFFAOYSA-N 0 0 150.181 1.296 50 0 ADAARN CC(=O)c1cccnc1 1587582 166331457 /nfs/dbraw/zinc/33/14/57/166331457.db2.gz WEGYGNROSJDEIW-UHFFFAOYSA-N 0 0 121.139 1.284 50 0 endogenous,in-man ADAARN CC(=O)c1cnc2ccccn12 34726173 166331750 /nfs/dbraw/zinc/33/17/50/166331750.db2.gz GVIYJQYRNBCBJR-UHFFFAOYSA-N 0 0 160.176 1.537 50 0 in-vitro ADAARN CC(=O)c1csc(C)n1 15855283 166331829 /nfs/dbraw/zinc/33/18/29/166331829.db2.gz UJIGIKQKDDJTJL-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 in-vitro ADAARN CC(=O)c1cnccc1Cl 34213830 166331845 /nfs/dbraw/zinc/33/18/45/166331845.db2.gz NTNGUMAHAAURPE-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 ADAARN CC(=O)c1coc(C)n1 59200711 166331848 /nfs/dbraw/zinc/33/18/48/166331848.db2.gz ISOKAIBBJGQLEO-UHFFFAOYSA-N 0 0 125.127 1.186 50 0 in-vitro ADAARN CC(=O)c1cnc(NC2CC2)nc1C 58827096 166331862 /nfs/dbraw/zinc/33/18/62/166331862.db2.gz RGZVAHCNCYHAEH-UHFFFAOYSA-N 0 0 191.234 1.562 50 0 ADAARN CC(=O)c1cncc(C)c1 32142939 166331910 /nfs/dbraw/zinc/33/19/10/166331910.db2.gz DIASEPULVQSMAS-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 in-vitro ADAARN CC(=O)c1cnc2n[nH]cc2c1 95836349 166332248 /nfs/dbraw/zinc/33/22/48/166332248.db2.gz GFUNQLJFYIHSMM-UHFFFAOYSA-N 0 0 161.164 1.161 50 0 ADAARN CC(=O)c1nc(C)cnc1C 2516013 166332314 /nfs/dbraw/zinc/33/23/14/166332314.db2.gz JFUVDGXTDCVGHA-UHFFFAOYSA-N 0 0 150.181 1.296 50 0 endogenous,in-man ADAARN CC(=O)c1conc1C 38582198 166332409 /nfs/dbraw/zinc/33/24/09/166332409.db2.gz YYKKQMMAXAOXCI-UHFFFAOYSA-N 0 0 125.127 1.186 50 0 in-vitro ADAARN CC(=O)c1csc(Cl)n1 71792982 166332429 /nfs/dbraw/zinc/33/24/29/166332429.db2.gz OVFBRHYGFKFHCW-UHFFFAOYSA-N 0 0 161.613 1.999 50 0 ADAARN CC(=O)c1nc2c(s1)COCC2 71026799 166332453 /nfs/dbraw/zinc/33/24/53/166332453.db2.gz IPRNTYPYUBUSDV-UHFFFAOYSA-N 0 0 183.232 1.418 50 0 ADAARN CC(=O)c1cncs1 12650585 166332460 /nfs/dbraw/zinc/33/24/60/166332460.db2.gz DBNLYQBYTOYCGO-UHFFFAOYSA-N 0 0 127.168 1.346 50 0 in-vitro ADAARN CC(=O)c1cnn(C(C)=O)c1C 39072042 166332472 /nfs/dbraw/zinc/33/24/72/166332472.db2.gz ZXZFTAQXRNWCEQ-UHFFFAOYSA-N 0 0 166.180 1.054 50 0 ADAARN CC(=O)c1nc(N)sc1C 19094429 166332475 /nfs/dbraw/zinc/33/24/75/166332475.db2.gz WKWHVCYMDPRLLR-UHFFFAOYSA-N 0 0 156.210 1.236 50 0 in-vitro ADAARN CC(=O)c1cnc2cc(C)nn2c1C 95992 166332478 /nfs/dbraw/zinc/33/24/78/166332478.db2.gz MYWBEGOUWKJCEB-UHFFFAOYSA-N 0 0 189.218 1.549 50 0 in-vitro ADAARN CC(=O)c1cnc2ccnn2c1C 31775989 166332523 /nfs/dbraw/zinc/33/25/23/166332523.db2.gz XSYUAWKMIYXTAV-UHFFFAOYSA-N 0 0 175.191 1.240 50 0 in-vitro ADAARN CC(=O)c1nc(Cl)ncc1C 77032026 166332531 /nfs/dbraw/zinc/33/25/31/166332531.db2.gz NXAHJYYUFCTRQN-UHFFFAOYSA-N 0 0 170.599 1.641 50 0 in-vitro ADAARN CC(=O)c1cnc2ccccc2n1 12359267 166332573 /nfs/dbraw/zinc/33/25/73/166332573.db2.gz SWGILLQQUULMJB-UHFFFAOYSA-N 0 0 172.187 1.832 50 0 in-vitro ADAARN CC(=O)c1cnccc1C 8764112 166332615 /nfs/dbraw/zinc/33/26/15/166332615.db2.gz LCEINQHGZAFADC-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 in-vitro ADAARN CC(=O)c1cnc2[nH]ccc2c1 14401070 166332716 /nfs/dbraw/zinc/33/27/16/166332716.db2.gz NKVUYPVQGPCIJO-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1nc(C)n(C)c1C 82841529 166332723 /nfs/dbraw/zinc/33/27/23/166332723.db2.gz AHFYCVRCQZFVAN-UHFFFAOYSA-N 0 0 152.197 1.240 50 0 ADAARN CC(=O)c1cncc(Cl)n1 85210455 166332780 /nfs/dbraw/zinc/33/27/80/166332780.db2.gz HQOFSCOBIUJHSV-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 ADAARN CC(=O)c1cnccc1F 71624310 166332785 /nfs/dbraw/zinc/33/27/85/166332785.db2.gz BSLIWMJVTPIDJL-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 ADAARN CC(=O)c1cnn2c1CCCC2 34295227 166332799 /nfs/dbraw/zinc/33/27/99/166332799.db2.gz PMTKHIBVGPJZPL-UHFFFAOYSA-N 0 0 164.208 1.422 50 0 in-vitro ADAARN CC(=O)c1n[nH]c(C(C)=O)c1C 2519567 166332805 /nfs/dbraw/zinc/33/28/05/166332805.db2.gz PRDZVPWWOLOCOM-UHFFFAOYSA-N 0 0 166.180 1.123 50 0 ADAARN CC(=O)c1cnc2ccc(Cl)nn12 38339249 166332846 /nfs/dbraw/zinc/33/28/46/166332846.db2.gz ODNBVEIAQAZNNM-UHFFFAOYSA-N 0 0 195.609 1.585 50 0 in-vitro ADAARN CC(=O)c1nc(-c2cccnc2)no1 70996615 166332851 /nfs/dbraw/zinc/33/28/51/166332851.db2.gz HULPUKADLLHSEY-UHFFFAOYSA-N 0 0 189.174 1.334 50 0 ADAARN CC(=O)c1csnc1C 44154604 166332867 /nfs/dbraw/zinc/33/28/67/166332867.db2.gz FDTUVMVXHAPFDJ-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 ADAARN CC(=O)c1cncc(F)c1 39050560 166332886 /nfs/dbraw/zinc/33/28/86/166332886.db2.gz ZFUZBTNPVIGXTL-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1cnn(C(C)C)c1 26545666 166333071 /nfs/dbraw/zinc/33/30/71/166333071.db2.gz BIWZOSZMTVEENZ-UHFFFAOYSA-N 0 0 152.197 1.667 50 0 in-vitro ADAARN CC(=O)c1cnc2c(c1)ncn2C 38534135 166333155 /nfs/dbraw/zinc/33/31/55/166333155.db2.gz ZXPWMGARFLKJSQ-UHFFFAOYSA-N 0 0 175.191 1.171 50 0 in-vitro ADAARN CC(=O)c1nc(C)c(C)s1 2506754 166333161 /nfs/dbraw/zinc/33/31/61/166333161.db2.gz NQBBXAHMYZUTSW-UHFFFAOYSA-N 0 0 155.222 1.963 50 0 ADAARN CC(=O)c1cnn2ccccc12 34333796 166333222 /nfs/dbraw/zinc/33/32/22/166333222.db2.gz DLFXTDZTIWAORF-UHFFFAOYSA-N 0 0 160.176 1.537 50 0 ADAARN CC(=O)c1cnc2sccn12 82403034 166333232 /nfs/dbraw/zinc/33/32/32/166333232.db2.gz UKVRANSBZGWPKY-UHFFFAOYSA-N 0 0 166.205 1.598 50 0 ADAARN CC(=O)c1[nH]nc2ncccc12 80443648 166333253 /nfs/dbraw/zinc/33/32/53/166333253.db2.gz RWGVRVNZMKAADM-UHFFFAOYSA-N 0 0 161.164 1.161 50 0 in-vitro ADAARN CC(=O)c1nc(-c2ccccc2)no1 70996735 166333301 /nfs/dbraw/zinc/33/33/01/166333301.db2.gz ITQGVTVDDYRSMS-UHFFFAOYSA-N 0 0 188.186 1.939 50 0 ADAARN CC(=O)c1coc(C2CC2)n1 83268152 166333333 /nfs/dbraw/zinc/33/33/33/166333333.db2.gz ADZJMDCEWYUQOV-UHFFFAOYSA-N 0 0 151.165 1.755 50 0 in-vitro ADAARN CC(=O)c1cnn(C(C)C)c1C 26545670 166333461 /nfs/dbraw/zinc/33/34/61/166333461.db2.gz FNNJGGBLVDVUME-UHFFFAOYSA-N 0 0 166.224 1.975 50 0 in-vitro ADAARN CC(=O)c1cscn1 6357117 166333469 /nfs/dbraw/zinc/33/34/69/166333469.db2.gz SUCLFBXGJZQZEH-UHFFFAOYSA-N 0 0 127.168 1.346 50 0 in-vitro ADAARN CC(=O)c1nc(C)sc1C 3411319 166333526 /nfs/dbraw/zinc/33/35/26/166333526.db2.gz OJPIXALUIAHSQX-UHFFFAOYSA-N 0 0 155.222 1.963 50 0 in-vitro ADAARN CC(=O)c1nc(C)oc1C 34353947 166333567 /nfs/dbraw/zinc/33/35/67/166333567.db2.gz XWLBBTGITHATTI-UHFFFAOYSA-N 0 0 139.154 1.494 50 0 ADAARN CC(=O)c1cnnn1-c1ccccc1 72186966 166333659 /nfs/dbraw/zinc/33/36/59/166333659.db2.gz MDYMMHBEOBCCRX-UHFFFAOYSA-N 0 0 187.202 1.470 50 0 in-vitro ADAARN CC(=O)c1cnc2cccnc2c1 66054235 166333696 /nfs/dbraw/zinc/33/36/96/166333696.db2.gz QBCLQROIFXPZDW-UHFFFAOYSA-N 0 0 172.187 1.832 50 0 in-vitro ADAARN CC(=O)c1nc2cc(F)ccc2[nH]1 14988354 166333794 /nfs/dbraw/zinc/33/37/94/166333794.db2.gz HKXGXGVWIPRDEP-UHFFFAOYSA-N 0 0 178.166 1.905 50 0 in-vitro ADAARN CC(=O)c1nc(C)co1 39068151 166333907 /nfs/dbraw/zinc/33/39/07/166333907.db2.gz QWCWQBUXEVVGJY-UHFFFAOYSA-N 0 0 125.127 1.186 50 0 in-vitro ADAARN CC(=O)c1nc(C)[nH]c1C 39383418 166334008 /nfs/dbraw/zinc/33/40/08/166334008.db2.gz HEUBFSYOZRPRTD-UHFFFAOYSA-N 0 0 138.170 1.229 50 0 ADAARN CC(=O)c1nc(C)cs1 25723359 166334040 /nfs/dbraw/zinc/33/40/40/166334040.db2.gz QPUIPSFYQGKAFL-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 ADAARN CC(=O)c1cnoc1C 169509 166334063 /nfs/dbraw/zinc/33/40/63/166334063.db2.gz MPBLCMAVTWOWNH-UHFFFAOYSA-N 0 0 125.127 1.186 50 0 in-vitro ADAARN CC(=O)c1nc(C)ccc1C 39069619 166334074 /nfs/dbraw/zinc/33/40/74/166334074.db2.gz NSCQDMOBBRXRGG-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 ADAARN CC(=O)c1cncc(Cl)c1 95628665 166334097 /nfs/dbraw/zinc/33/40/97/166334097.db2.gz CHFDQPBFYDYBIJ-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 in-vitro ADAARN CC(=O)c1n[nH]c2ccccc12 16696733 166334107 /nfs/dbraw/zinc/33/41/07/166334107.db2.gz BJEQUPDOOXOTLG-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1ncccc1C 30678451 166334249 /nfs/dbraw/zinc/33/42/49/166334249.db2.gz SYISHRLXIIZBHJ-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 in-vitro ADAARN CC(=O)c1sc2ncnn2c1C 170009 166334469 /nfs/dbraw/zinc/33/44/69/166334469.db2.gz KXOWOWVIBUGLEU-UHFFFAOYSA-N 0 0 181.220 1.302 50 0 in-vitro ADAARN CC(=O)c1nccs1 164484 166334600 /nfs/dbraw/zinc/33/46/00/166334600.db2.gz MOMFXATYAINJML-UHFFFAOYSA-N 0 0 127.168 1.346 50 0 endogenous,in-man ADAARN CC(=O)c1ncc(C)cc1C 39051896 166334725 /nfs/dbraw/zinc/33/47/25/166334725.db2.gz UQZDMUZXJFQIOP-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 ADAARN CC(=O)c1ncc(F)cc1F 66054735 166334895 /nfs/dbraw/zinc/33/48/95/166334895.db2.gz DLGIFMVJOGACLY-UHFFFAOYSA-N 0 0 157.119 1.562 50 0 in-vitro ADAARN CC(=O)c1oc(C)nc1C 154095 166334983 /nfs/dbraw/zinc/33/49/83/166334983.db2.gz YJWCNOMJKJYKLQ-UHFFFAOYSA-N 0 0 139.154 1.494 50 0 endogenous,in-man ADAARN CC(=O)c1sc(NC(C)C)nc1N 35323895 166335143 /nfs/dbraw/zinc/33/51/43/166335143.db2.gz DGKLPGLKGPSPJC-UHFFFAOYSA-N 0 0 199.279 1.748 50 0 ADAARN CC(=O)c1nccnc1Cl 66055024 166335248 /nfs/dbraw/zinc/33/52/48/166335248.db2.gz LMFLUWCATJHPFJ-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 in-vitro ADAARN CC(=O)c1sc(N)nc1C 122671 166335253 /nfs/dbraw/zinc/33/52/53/166335253.db2.gz PKUKCASRNJIQNU-UHFFFAOYSA-N 0 0 156.210 1.236 50 0 in-vitro ADAARN CC(=O)c1nn(C)c2ccccc12 82048407 166335388 /nfs/dbraw/zinc/33/53/88/166335388.db2.gz OWDFLCBDWKYAHG-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 ADAARN CC(=O)c1ncc(C)nc1C 2516010 166335457 /nfs/dbraw/zinc/33/54/57/166335457.db2.gz UCGOSAWBWFUKDT-UHFFFAOYSA-N 0 0 150.181 1.296 50 0 endogenous,in-man ADAARN CC(=O)c1ncc(Cl)s1 22007391 166335592 /nfs/dbraw/zinc/33/55/92/166335592.db2.gz UKLGUUBFTAJPJP-UHFFFAOYSA-N 0 0 161.613 1.999 50 0 ADAARN CC(=O)c1sc(C)nc1C 159554 166335729 /nfs/dbraw/zinc/33/57/29/166335729.db2.gz BLQOKWQUTLNKON-UHFFFAOYSA-N 0 0 155.222 1.963 50 0 endogenous,in-man ADAARN CC(=O)c1nn(C)cc1Cl 2536681 166335742 /nfs/dbraw/zinc/33/57/42/166335742.db2.gz YRGNTRFMFVNZPK-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 ADAARN CC(=O)c1ncccc1F 8698164 166335771 /nfs/dbraw/zinc/33/57/71/166335771.db2.gz CCZMVVFNNQQTFC-UHFFFAOYSA-N 0 0 139.129 1.423 50 0 in-vitro ADAARN CC(=O)c1sc(=S)[nH]c1C 2036825 166335938 /nfs/dbraw/zinc/33/59/38/166335938.db2.gz CVQAKSAYAODIKY-UHFFFAOYSA-N 0 0 173.262 1.943 50 0 ADAARN CC(=O)c1nc2ccccc2n1C 305707 166335982 /nfs/dbraw/zinc/33/59/82/166335982.db2.gz KVWZNOQTUQEVGN-UHFFFAOYSA-N 0 0 174.203 1.776 50 0 in-vitro ADAARN CC(=O)c1nnccc1C(F)(F)F 145165661 166336012 /nfs/dbraw/zinc/33/60/12/166336012.db2.gz DZDXPMIQCLKSAK-UHFFFAOYSA-N 0 0 190.124 1.698 50 0 ADAARN CC(=O)c1ncccc1Cl 34334356 166336056 /nfs/dbraw/zinc/33/60/56/166336056.db2.gz GMXZSVFWDQBSFR-UHFFFAOYSA-N 0 0 155.584 1.938 50 0 ADAARN CC(=O)c1nc2ccccc2[nH]1 260175 166336094 /nfs/dbraw/zinc/33/60/94/166336094.db2.gz UYFMRVDIXXOWLR-UHFFFAOYSA-N 0 0 160.176 1.766 50 0 in-vitro ADAARN CC(=O)c1ncsc1C 82409983 166336182 /nfs/dbraw/zinc/33/61/82/166336182.db2.gz UFXXGLKLMLAWDQ-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 ADAARN CC(=O)c1occc1C 13306796 166336363 /nfs/dbraw/zinc/33/63/63/166336363.db2.gz RJBGVAIXGHZIDY-UHFFFAOYSA-N 0 0 124.139 1.791 50 0 endogenous,in-man ADAARN CC(=O)c1ncc(C)s1 32167373 166336406 /nfs/dbraw/zinc/33/64/06/166336406.db2.gz ZGOBPVBSAXXNES-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 in-vitro ADAARN CC(=O)n1ncc2ccccc21 1711852 166336874 /nfs/dbraw/zinc/33/68/74/166336874.db2.gz ODFXXBQMLWHOAH-UHFFFAOYSA-N 0 0 160.176 1.696 50 0 ADAARN CC(=O)n1nc(C)cc1C 1399769 166336906 /nfs/dbraw/zinc/33/69/06/166336906.db2.gz XDYMIRMFIZXRQH-UHFFFAOYSA-N 0 0 138.170 1.160 50 0 in-vitro ADAARN CC(=O)c1scnc1C 6069129 166337329 /nfs/dbraw/zinc/33/73/29/166337329.db2.gz MBLHLRLBSIWLMG-UHFFFAOYSA-N 0 0 141.195 1.654 50 0 in-vitro ADAARN CC(=O)n1cc(C=O)c2cccnc21 34926272 166337580 /nfs/dbraw/zinc/33/75/80/166337580.db2.gz LWAZRVDLUPXTIJ-UHFFFAOYSA-N 0 0 188.186 1.509 50 0 in-vitro ADAARN CC(=O)c1sccc1N 159898 166337707 /nfs/dbraw/zinc/33/77/07/166337707.db2.gz MMLSKDGCLMDHAJ-UHFFFAOYSA-N 0 0 141.195 1.533 50 0 ADAARN CC(=O)n1cc2ccc(F)cc2n1 95215834 166337779 /nfs/dbraw/zinc/33/77/79/166337779.db2.gz XIAXIBCMAWSLAE-UHFFFAOYSA-N 0 0 178.166 1.836 50 0 ADAARN CC(=O)n1c(=O)oc2ccccc21 58192 166337813 /nfs/dbraw/zinc/33/78/13/166337813.db2.gz KIIQPJPWSJBTGN-UHFFFAOYSA-N 0 0 177.159 1.255 50 0 biogenic,in-vitro ADAARN CC(=O)n1nc(C(F)(F)F)cc1C 2526343 166337990 /nfs/dbraw/zinc/33/79/90/166337990.db2.gz VLFSEIYWMBKMHO-UHFFFAOYSA-N 0 0 192.140 1.870 50 0 ADAARN CC(=O)n1ncc2cc(O)ccc21 142195603 166338204 /nfs/dbraw/zinc/33/82/04/166338204.db2.gz KNWHCZXVMBGJRE-UHFFFAOYSA-N 0 0 176.175 1.402 50 0 ADAARN CC(=O)c1snnc1C 39069183 166338390 /nfs/dbraw/zinc/33/83/90/166338390.db2.gz YUBNLAJRDTXTQJ-UHFFFAOYSA-N 0 0 142.183 1.049 50 0 ADAARN CC(=S)NC(C)C 59819343 166338444 /nfs/dbraw/zinc/33/84/44/166338444.db2.gz BOFBNSQUQQUDRF-UHFFFAOYSA-N 0 0 117.217 1.332 50 0 ADAARN CC(=O)n1ncc2cc(Cl)ncc21 12647892 166338553 /nfs/dbraw/zinc/33/85/53/166338553.db2.gz MBQYZUMHHMYCBJ-UHFFFAOYSA-N 0 0 195.609 1.745 50 0 in-vitro ADAARN CC(=O)n1ncc2nc(Cl)ncc21 89157518 166338684 /nfs/dbraw/zinc/33/86/84/166338684.db2.gz UOLFCRWSCMPVIA-UHFFFAOYSA-N 0 0 196.597 1.140 50 0 ADAARN CC(=O)n1c(N)nc2ccccc21 11535804 166338739 /nfs/dbraw/zinc/33/87/39/166338739.db2.gz ORKAXQUWISLPHR-UHFFFAOYSA-N 0 0 175.191 1.279 50 0 ADAARN CC(=O)c1scc2c1OCCO2 82393365 166338773 /nfs/dbraw/zinc/33/87/73/166338773.db2.gz DPBYMEYRTBZPDY-UHFFFAOYSA-N 0 0 184.216 1.722 50 0 ADAARN CC(=O)n1nnc2ccccc21 3164434 166338837 /nfs/dbraw/zinc/33/88/37/166338837.db2.gz NIIUIBKEGRPPDK-UHFFFAOYSA-N 0 0 161.164 1.091 50 0 in-vitro ADAARN CC(=O)n1c(=O)sc2ccccc21 58190 166338855 /nfs/dbraw/zinc/33/88/55/166338855.db2.gz PRMLFIZLUYYHCS-UHFFFAOYSA-N 0 0 193.227 1.723 50 0 ADAARN CC(=O)n1ccc2cc(N)ccc21 40434541 166338964 /nfs/dbraw/zinc/33/89/64/166338964.db2.gz MNKQEYHXWMJMGA-UHFFFAOYSA-N 0 0 174.203 1.884 50 0 in-vitro ADAARN CC(C)(C(=O)[O-])[C@@H]1CCC[NH2+]C1 83271736 166340357 /nfs/dbraw/zinc/34/03/57/166340357.db2.gz ZMIONHLHHCOZBE-SSDOTTSWSA-N 0 0 171.240 1.097 50 0 ADAARN CC(C)(C(=O)[O-])[C@H]1CCC[NH2+]C1 83271737 166340893 /nfs/dbraw/zinc/34/08/93/166340893.db2.gz ZMIONHLHHCOZBE-ZETCQYMHSA-N 0 0 171.240 1.097 50 0 ADAARN CC(C)(C(=O)[O-])[NH+]1CCCCC1 11798909 166341116 /nfs/dbraw/zinc/34/11/16/166341116.db2.gz HGQPYEFYBJOTTF-UHFFFAOYSA-N 0 0 171.240 1.336 50 0 biogenic,in-vitro ADAARN CC(C)(C(=O)[O-])C1CC[NH2+]CC1 82400463 166342121 /nfs/dbraw/zinc/34/21/21/166342121.db2.gz JVKWPAGLRNGSIO-UHFFFAOYSA-N 0 0 171.240 1.097 50 0 ADAARN CC(C)(C)/C=C/C(=O)N1CCOC1=O 5495928 166342882 /nfs/dbraw/zinc/34/28/82/166342882.db2.gz XRKNYVAZFVNTRZ-SNAWJCMRSA-N 0 0 197.234 1.568 50 0 ADAARN CC(C)(C(N)=O)c1ccccc1 1555262 166342961 /nfs/dbraw/zinc/34/29/61/166342961.db2.gz VKLQYTLWERZJEP-UHFFFAOYSA-N 0 0 163.220 1.450 50 0 in-vitro ADAARN CC(C)(C(N)=O)c1ccc(N)cc1 68576899 166344007 /nfs/dbraw/zinc/34/40/07/166344007.db2.gz PPTJZCLHYPQDSJ-UHFFFAOYSA-N 0 0 178.235 1.032 50 0 in-vitro ADAARN CC(C)(C)C(=O)n1ccnc1 22065916 166344630 /nfs/dbraw/zinc/34/46/30/166344630.db2.gz BJUOCCZDOGJHPV-UHFFFAOYSA-N 0 0 152.197 1.569 50 0 in-vitro ADAARN CC(C)(C)C(=O)NC1CC1 5900761 166344795 /nfs/dbraw/zinc/34/47/95/166344795.db2.gz OWXPHZLYDIDNFZ-UHFFFAOYSA-N 0 0 141.214 1.311 50 0 ADAARN CC(C)(C)C(=O)Nc1c[nH]ccc1=O 8700485 166344881 /nfs/dbraw/zinc/34/48/81/166344881.db2.gz DSVBYRRFYZWOBF-UHFFFAOYSA-N 0 0 194.234 1.360 50 0 in-vitro ADAARN CC(C)(C)C(=O)Nc1cccc(N)n1 19736830 166344915 /nfs/dbraw/zinc/34/49/15/166344915.db2.gz ZEQSQAMGUMPKIB-UHFFFAOYSA-N 0 0 193.250 1.648 50 0 ADAARN CC(C)(C)C(=O)c1ncco1 43210530 166345065 /nfs/dbraw/zinc/34/50/65/166345065.db2.gz FAOCFSRVXIICNE-UHFFFAOYSA-N 0 0 153.181 1.903 50 0 ADAARN CC(C)(C)C(=O)Nc1ccncc1O 4234519 166345076 /nfs/dbraw/zinc/34/50/76/166345076.db2.gz HZNFSZMIMUTCGG-UHFFFAOYSA-N 0 0 194.234 1.772 50 0 in-vitro ADAARN CC(C)(C)C(=O)NC1=NCCS1 4834080 166345119 /nfs/dbraw/zinc/34/51/19/166345119.db2.gz 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166412495 /nfs/dbraw/zinc/41/24/95/166412495.db2.gz RCUMJJBGXUQSOF-UHFFFAOYSA-N 0 0 164.204 1.727 50 0 in-vitro ADAARN CC(C)(O)c1cccnc1 19801687 166412733 /nfs/dbraw/zinc/41/27/33/166412733.db2.gz QYTIJLGACUHBPY-UHFFFAOYSA-N 0 0 137.182 1.309 50 0 in-vitro ADAARN CC(C)(O)c1cn2ccccc2n1 86156 166413161 /nfs/dbraw/zinc/41/31/61/166413161.db2.gz GNAWEAYVCCOZPL-UHFFFAOYSA-N 0 0 176.219 1.562 50 0 ADAARN CC(C)=C=CCCO 39115636 166413988 /nfs/dbraw/zinc/41/39/88/166413988.db2.gz JPVXYBRKKQSXLO-UHFFFAOYSA-N 0 0 112.172 1.490 50 0 ADAARN CC(C)=CCC[C@@]1(C)NC(=O)NC1=O 189088 166415364 /nfs/dbraw/zinc/41/53/64/166415364.db2.gz DWHPGBUSXZURCE-SNVBAGLBSA-N 0 0 196.250 1.331 50 0 ADAARN CC(C)=CCN1CCC(=O)CC1 2028362 166415564 /nfs/dbraw/zinc/41/55/64/166415564.db2.gz BCKOYTANVDZEIF-UHFFFAOYSA-N 0 0 167.252 1.618 50 0 ADAARN CC(C)=CCSC[C@H]([NH3+])C(=O)[O-] 1530546 166417961 /nfs/dbraw/zinc/41/79/61/166417961.db2.gz ULHWZNASVJIOEM-ZETCQYMHSA-N 0 0 189.280 1.098 50 0 endogenous,in-man ADAARN CC(C)=C[C@H]1[C@H](C(N)=O)C1(C)C 32850707 166420344 /nfs/dbraw/zinc/42/03/44/166420344.db2.gz GFXSLQNAAAQQSB-JGVFFNPUSA-N 0 0 167.252 1.710 50 0 ADAARN CC(C)=C[C@H](C)O 6020333 166420756 /nfs/dbraw/zinc/42/07/56/166420756.db2.gz SAOXPNBHKSWHGW-LURJTMIESA-N 0 0 100.161 1.333 50 0 in-vitro ADAARN CC(C)=C[C@@H]1[C@@H](C(N)=O)C1(C)C 32850704 166421219 /nfs/dbraw/zinc/42/12/19/166421219.db2.gz GFXSLQNAAAQQSB-SFYZADRCSA-N 0 0 167.252 1.710 50 0 ADAARN CC(C)C(=O)N1C[C@H](C)O[C@@H](C)C1 2742653 166424608 /nfs/dbraw/zinc/42/46/08/166424608.db2.gz MLYXDQMIWOFCIM-IUCAKERBSA-N 0 0 185.267 1.278 50 0 ADAARN CC(C)C(=O)NCCCn1cccn1 40072030 166424855 /nfs/dbraw/zinc/42/48/55/166424855.db2.gz HEOMHFURCVJPJG-UHFFFAOYSA-N 0 0 195.266 1.045 50 0 ADAARN CC(C)C(=O)OC(C)(C)C 32150238 166425402 /nfs/dbraw/zinc/42/54/02/166425402.db2.gz KVWOTUDBCFBGFJ-UHFFFAOYSA-N 0 0 144.214 1.984 50 0 in-vitro ADAARN CC(C)C(=O)NCCc1ccccn1 40025479 166426163 /nfs/dbraw/zinc/42/61/63/166426163.db2.gz 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CC(C)CCc1cc(N)n(C)n1 36938161 166453044 /nfs/dbraw/zinc/45/30/44/166453044.db2.gz YMQYSAZILLWGFS-UHFFFAOYSA-N 0 0 167.256 1.591 50 0 in-vitro ADAARN CC(C)CCn1cccn1 42439756 166454071 /nfs/dbraw/zinc/45/40/71/166454071.db2.gz RQCXTQFGXVIBOW-UHFFFAOYSA-N 0 0 138.214 1.929 50 0 in-vitro ADAARN CC(C)CNC(=O)c1ccc(=O)oc1 2231948 166468385 /nfs/dbraw/zinc/46/83/85/166468385.db2.gz UFZVCEMOIIZZQM-UHFFFAOYSA-N 0 0 195.218 1.026 50 0 ADAARN CC(C)CNC(=O)[C@@H]1C[C@H]1C 33027040 166468675 /nfs/dbraw/zinc/46/86/75/166468675.db2.gz LQOVSBNWDFNXJS-HTQZYQBOSA-N 0 0 155.241 1.415 50 0 ADAARN CC(C)CNC(=O)[C@@H]1C[C@@H]1C 33027035 166469287 /nfs/dbraw/zinc/46/92/87/166469287.db2.gz LQOVSBNWDFNXJS-JGVFFNPUSA-N 0 0 155.241 1.415 50 0 ADAARN CC(C)CNC(=O)NC1CCCC1 12922039 166469591 /nfs/dbraw/zinc/46/95/91/166469591.db2.gz XYZNYGBTYUPFDQ-UHFFFAOYSA-N 0 0 184.283 1.884 50 0 ADAARN CC(C)CNC(=O)c1ccccn1 13016828 166469810 /nfs/dbraw/zinc/46/98/10/166469810.db2.gz JAEMTZRJTPNCGX-UHFFFAOYSA-N 0 0 178.235 1.467 50 0 ADAARN CC(C)CNC(=O)OCC(F)(F)F 82168196 166469937 /nfs/dbraw/zinc/46/99/37/166469937.db2.gz PZLUNMLQLSXQAF-UHFFFAOYSA-N 0 0 199.172 1.931 50 0 in-vitro ADAARN CC(C)CNCC(F)(F)F 19519323 166470418 /nfs/dbraw/zinc/47/04/18/166470418.db2.gz MCLRCJSTBMJBHR-UHFFFAOYSA-N 0 0 155.163 1.794 50 0 in-vitro ADAARN CC(C)COc1ccc(N)cn1 19399016 166478318 /nfs/dbraw/zinc/47/83/18/166478318.db2.gz GEAQZVYOBYEUPB-UHFFFAOYSA-N 0 0 166.224 1.699 50 0 in-vitro ADAARN CC(C)CO[C@H]1C[C@@H](O)C1(C)C 68576758 166478781 /nfs/dbraw/zinc/47/87/81/166478781.db2.gz KDSKQVLSVNTWCU-BDAKNGLRSA-N 0 0 172.268 1.818 50 0 in-vitro ADAARN CC(C)CONC(=O)NC1CC1 95972766 166479369 /nfs/dbraw/zinc/47/93/69/166479369.db2.gz GUGJHYKNSZOZGA-UHFFFAOYSA-N 0 0 172.228 1.036 50 0 ADAARN CC(C)CO[C@H]1C[C@H](O)C1(C)C 68576754 166479410 /nfs/dbraw/zinc/47/94/10/166479410.db2.gz KDSKQVLSVNTWCU-IUCAKERBSA-N 0 0 172.268 1.818 50 0 in-vitro ADAARN CC(C)CSc1nncn1C 32943329 166479949 /nfs/dbraw/zinc/47/99/49/166479949.db2.gz IPUWWLJSJAZLFN-UHFFFAOYSA-N 0 0 171.269 1.563 50 0 ADAARN CC(C)CSCCO 2560460 166481484 /nfs/dbraw/zinc/48/14/84/166481484.db2.gz PSCYOFJZGIAXOL-UHFFFAOYSA-N 0 0 134.244 1.368 50 0 in-vitro ADAARN CC(C)CSc1nnc(N)s1 552899 166481486 /nfs/dbraw/zinc/48/14/86/166481486.db2.gz QDVBEQIVGZKDOV-UHFFFAOYSA-N 0 0 189.309 1.868 50 0 aggregator,in-vitro ADAARN CC(C)C[C@@H](O)C(=O)OC(C)C 2522790 166485555 /nfs/dbraw/zinc/48/55/55/166485555.db2.gz VQIAGTIGPQKFBY-MRVPVSSYSA-N 0 0 174.240 1.345 50 0 in-vitro ADAARN CC(C)C[C@@H]1CCC(=O)NC1=O 70531712 166486675 /nfs/dbraw/zinc/48/66/75/166486675.db2.gz WEZUFXFNCUIEHP-ZETCQYMHSA-N 0 0 169.224 1.085 50 0 ADAARN CC(C)C[C@@H](N)C(F)(F)F 39135227 166487353 /nfs/dbraw/zinc/48/73/53/166487353.db2.gz GAIOQBNXIHMNHE-RXMQYKEDSA-N 0 0 155.163 1.922 50 0 ADAARN CC(C)C[C@@H]1OC[C@H](C)O1 5752097 166489781 /nfs/dbraw/zinc/48/97/81/166489781.db2.gz PDVLTWPJDBXATJ-JGVFFNPUSA-N 0 0 144.214 1.794 50 0 endogenous,in-man ADAARN CC(C)C[C@H](F)Cc1cnc(=O)[nH]c1 86798 166493832 /nfs/dbraw/zinc/49/38/32/166493832.db2.gz KOQKYDMBROTSHV-VIFPVBQESA-N 0 0 198.241 1.697 50 0 ADAARN CC(C)C[C@H](C[NH3+])CC(=O)[O-] 5152 166494158 /nfs/dbraw/zinc/49/41/58/166494158.db2.gz AYXYPKUFHZROOJ-ZETCQYMHSA-N 0 0 159.229 1.082 50 0 biogenic,fda ADAARN CC(C)C[C@H]1OC[C@H](C)O1 2561202 166498072 /nfs/dbraw/zinc/49/80/72/166498072.db2.gz PDVLTWPJDBXATJ-YUMQZZPRSA-N 0 0 144.214 1.794 50 0 endogenous,in-man ADAARN CC(C)C[C@H]1C[C@@](C)(O)CCO1 33605216 166498312 /nfs/dbraw/zinc/49/83/12/166498312.db2.gz YVSNOTITPICPTB-UWVGGRQHSA-N 0 0 172.268 1.963 50 0 ADAARN CC(C)C[C@H]1C[C@](C)(O)CCO1 33605217 166498328 /nfs/dbraw/zinc/49/83/28/166498328.db2.gz YVSNOTITPICPTB-VHSXEESVSA-N 0 0 172.268 1.963 50 0 ADAARN CC(C)C[C@]1(C)CC(=O)NC1=O 36929082 166498402 /nfs/dbraw/zinc/49/84/02/166498402.db2.gz HVZOQKRESZAPHV-SECBINFHSA-N 0 0 169.224 1.085 50 0 in-vitro ADAARN CC(C)C[C@H]1OC[C@@H](C)O1 5735816 166498460 /nfs/dbraw/zinc/49/84/60/166498460.db2.gz PDVLTWPJDBXATJ-SFYZADRCSA-N 0 0 144.214 1.794 50 0 endogenous,in-man ADAARN CC(C)Cc1cc[nH]n1 26547573 166500493 /nfs/dbraw/zinc/50/04/93/166500493.db2.gz KLQAJWMVWOATSI-UHFFFAOYSA-N 0 0 124.187 1.608 50 0 in-vitro ADAARN CC(C)Cc1cc(N)on1 34939708 166501030 /nfs/dbraw/zinc/50/10/30/166501030.db2.gz DZDIGBUGYPBFNY-UHFFFAOYSA-N 0 0 140.186 1.455 50 0 in-vitro ADAARN CC(C)Cc1cc(CO)on1 34928914 166501429 /nfs/dbraw/zinc/50/14/29/166501429.db2.gz PFZOTJPIMHFDHO-UHFFFAOYSA-N 0 0 155.197 1.365 50 0 in-vitro ADAARN CC(C)Cc1ncc[nH]1 5114439 166503023 /nfs/dbraw/zinc/50/30/23/166503023.db2.gz RFXJLECGYGFJCI-UHFFFAOYSA-N 0 0 124.187 1.608 50 0 in-vitro ADAARN CC(C)Cn1ccc(CO)n1 238853891 166503426 /nfs/dbraw/zinc/50/34/26/166503426.db2.gz LOPILJYIXPPYKY-UHFFFAOYSA-N 0 0 154.213 1.031 50 0 ADAARN CC(C)Cc1ncc(N)cn1 36895496 166503444 /nfs/dbraw/zinc/50/34/44/166503444.db2.gz AEDXQYHVFVEMBA-UHFFFAOYSA-N 0 0 151.213 1.257 50 0 in-vitro ADAARN CC(C)CC1N=NC(=S)N1 15416237 166503463 /nfs/dbraw/zinc/50/34/63/166503463.db2.gz LDAIALGZZFZRTB-UHFFFAOYSA-N 0 0 157.242 1.292 50 0 ADAARN CC(C)Cc1nc(Cl)n[nH]1 36047716 166503866 /nfs/dbraw/zinc/50/38/66/166503866.db2.gz DIIASRYBLPCJHV-UHFFFAOYSA-N 0 0 159.620 1.657 50 0 ADAARN CC(C)Cn1ccnc(Cl)c1=O 83225763 166505560 /nfs/dbraw/zinc/50/55/60/166505560.db2.gz REUBHUUTGHXUBQ-UHFFFAOYSA-N 0 0 186.642 1.553 50 0 in-vitro ADAARN CC(C)Cn1nccc1N 4205591 166506115 /nfs/dbraw/zinc/50/61/15/166506115.db2.gz AGAFAORHXSFBGK-UHFFFAOYSA-N 0 0 139.202 1.121 50 0 in-vitro ADAARN CC(C)N1C=CN(C(C)C)C1 100238184 166518353 /nfs/dbraw/zinc/51/83/53/166518353.db2.gz HHSNIRLXHJNXAK-UHFFFAOYSA-N 0 0 154.257 1.850 50 0 ADAARN CC(C)N1C(=O)C(=O)c2ccccc21 2475800 166518379 /nfs/dbraw/zinc/51/83/79/166518379.db2.gz QBLFUHJXULERAQ-UHFFFAOYSA-N 0 0 189.214 1.624 50 0 in-vitro ADAARN CC(C)NC(=O)/C=C/c1ccco1 574615 166526658 /nfs/dbraw/zinc/52/66/58/166526658.db2.gz WKNYWMYRCAUICG-AATRIKPKSA-N 0 0 179.219 1.817 50 0 ADAARN CC(C)NC(=O)CCc1cccnc1 39984364 166528806 /nfs/dbraw/zinc/52/88/06/166528806.db2.gz JNAQRFZPLKBSMJ-UHFFFAOYSA-N 0 0 192.262 1.539 50 0 ADAARN CC(C)NC(=O)N/C=C/c1ccco1 3105139 166529400 /nfs/dbraw/zinc/52/94/00/166529400.db2.gz BUAJKOQJOHNENW-AATRIKPKSA-N 0 0 194.234 1.958 50 0 ADAARN CC(C)NC(=O)C1CCCC1 1456875 166530360 /nfs/dbraw/zinc/53/03/60/166530360.db2.gz QOCIULCFKZTCTC-UHFFFAOYSA-N 0 0 155.241 1.701 50 0 ADAARN CC(C)NC(=O)NCc1ccccc1 397821 166531840 /nfs/dbraw/zinc/53/18/40/166531840.db2.gz MCYFEMVPNDDDJK-UHFFFAOYSA-N 0 0 192.262 1.894 50 0 ADAARN CC(C)NC(=O)[C@@H]1CCC(=O)[C@@H](C)C1 89920212 166533305 /nfs/dbraw/zinc/53/33/05/166533305.db2.gz QRTKABYNSXFEDG-DTWKUNHWSA-N 0 0 197.278 1.516 50 0 ADAARN CC(C)NC(=O)c1ccccc1F 3164081 166534371 /nfs/dbraw/zinc/53/43/71/166534371.db2.gz XPLIUIMHBPMEQW-UHFFFAOYSA-N 0 0 181.210 1.964 50 0 ADAARN CC(C)NC(=O)c1cccnc1Cl 481428 166534508 /nfs/dbraw/zinc/53/45/08/166534508.db2.gz VOZRJJMDZPIFHZ-UHFFFAOYSA-N 0 0 198.653 1.873 50 0 ADAARN CC(C)NC(=O)c1ccsc1 12981281 166534532 /nfs/dbraw/zinc/53/45/32/166534532.db2.gz RTUCYMPHAVKSJK-UHFFFAOYSA-N 0 0 169.249 1.886 50 0 ADAARN CC(C)NC(=O)[C@H]1CCC(=O)[C@@H](C)C1 89920214 166535090 /nfs/dbraw/zinc/53/50/90/166535090.db2.gz QRTKABYNSXFEDG-IUCAKERBSA-N 0 0 197.278 1.516 50 0 ADAARN CC(C)NC(=S)Nc1ccccn1 5701606 166535911 /nfs/dbraw/zinc/53/59/11/166535911.db2.gz VOUIBGCNFWNXSC-UHFFFAOYSA-N 0 0 195.291 1.776 50 0 ADAARN CC(C)NC(=O)c1ccoc1 32841378 166535983 /nfs/dbraw/zinc/53/59/83/166535983.db2.gz MUNPETWGBVFLFP-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 ADAARN CC(C)Nc1cccccc1=O 519623 166551093 /nfs/dbraw/zinc/55/10/93/166551093.db2.gz FMWYXCHZBRHNKN-UHFFFAOYSA-N 0 0 163.220 1.867 50 0 biogenic ADAARN CC(C)Nc1ccccc1CO 34479056 166551327 /nfs/dbraw/zinc/55/13/27/166551327.db2.gz CAVIKRQEQSWYQE-UHFFFAOYSA-N 0 0 165.236 1.999 50 0 ADAARN CC(C)Nc1cnn(C)c1 35737726 166552469 /nfs/dbraw/zinc/55/24/69/166552469.db2.gz AAXUWNCTORGYIN-UHFFFAOYSA-N 0 0 139.202 1.240 50 0 ADAARN CC(C)Nc1cncc(Cl)n1 15021357 166553076 /nfs/dbraw/zinc/55/30/76/166553076.db2.gz PIWWMTHWFUORGE-UHFFFAOYSA-N 0 0 171.631 1.950 50 0 in-vitro ADAARN CC(C)Nc1nonc1NC(C)C 2587293 166553089 /nfs/dbraw/zinc/55/30/89/166553089.db2.gz TZEBNEZRMTYGAJ-UHFFFAOYSA-N 0 0 184.243 1.710 50 0 ADAARN CC(C)OC(=O)c1cccc(N)c1 1671449 166553947 /nfs/dbraw/zinc/55/39/47/166553947.db2.gz OLNWTCOHKOKNJU-UHFFFAOYSA-N 0 0 179.219 1.834 50 0 in-vitro ADAARN CC(C)OC(=O)c1cc(N)ccc1F 37474892 166554138 /nfs/dbraw/zinc/55/41/38/166554138.db2.gz TZIUEGRXBDIXIY-UHFFFAOYSA-N 0 0 197.209 1.973 50 0 ADAARN CC(C)OC(=O)c1ccc(C=O)[nH]1 82163194 166554193 /nfs/dbraw/zinc/55/41/93/166554193.db2.gz OLUQDUNHIDALDT-UHFFFAOYSA-N 0 0 181.191 1.392 50 0 ADAARN CC(C)OC(=O)c1ncccc1C=O 34616116 166554495 /nfs/dbraw/zinc/55/44/95/166554495.db2.gz QHKCUMSPCMDJCM-UHFFFAOYSA-N 0 0 193.202 1.459 50 0 in-vitro ADAARN CC(C)OC(=O)c1ccc(N)c(N)c1 34303216 166554624 /nfs/dbraw/zinc/55/46/24/166554624.db2.gz CRICWBSRSIVCOV-UHFFFAOYSA-N 0 0 194.234 1.416 50 0 ADAARN CC(C)OC(=O)[C@H](O)c1ccccc1 1693659 166554994 /nfs/dbraw/zinc/55/49/94/166554994.db2.gz SCJJMBMUZTUIJU-SNVBAGLBSA-N 0 0 194.230 1.672 50 0 in-vitro ADAARN CC(C)OC(=O)[C@H](N)c1ccccc1 19300222 166555274 /nfs/dbraw/zinc/55/52/74/166555274.db2.gz ZKEXQEOLDNOTPG-SNVBAGLBSA-N 0 0 193.246 1.638 50 0 ADAARN CC(C)OC(=O)NF 71774320 166555288 /nfs/dbraw/zinc/55/52/88/166555288.db2.gz PUSMRHSJWLGANS-UHFFFAOYSA-N 0 0 121.111 1.006 50 0 ADAARN CC(C)OC(=O)n1ccnc1 32191553 166555297 /nfs/dbraw/zinc/55/52/97/166555297.db2.gz UAILNBAKJABHNQ-UHFFFAOYSA-N 0 0 154.169 1.276 50 0 ADAARN CC(C)OC(=O)c1ccc(O)cc1 397766 166555679 /nfs/dbraw/zinc/55/56/79/166555679.db2.gz CMHMMKSPYOOVGI-UHFFFAOYSA-N 0 0 180.203 1.957 50 0 biogenic,in-vitro ADAARN CC(C)OCC(O)COC(C)C 1678724 166557577 /nfs/dbraw/zinc/55/75/77/166557577.db2.gz AJJGRBMYVRSEES-UHFFFAOYSA-N 0 0 176.256 1.197 50 0 in-vitro ADAARN CC(C)OCn1cnc(Cl)n1 253400116 166558918 /nfs/dbraw/zinc/55/89/18/166558918.db2.gz DQCVOCYASJARAF-UHFFFAOYSA-N 0 0 175.619 1.314 50 0 ADAARN CC(C)Oc1ccc(C=O)cc1O 34559270 166560269 /nfs/dbraw/zinc/56/02/69/166560269.db2.gz XDTDOWPDIKPVLY-UHFFFAOYSA-N 0 0 180.203 1.992 50 0 ADAARN CC(C)Oc1ccc(CO)cc1 1695429 166560671 /nfs/dbraw/zinc/56/06/71/166560671.db2.gz ZNJLQCPPAZECMW-UHFFFAOYSA-N 0 0 166.220 1.966 50 0 in-vitro ADAARN CC(C)Oc1ccc(C(N)=S)cn1 19488655 166561187 /nfs/dbraw/zinc/56/11/87/166561187.db2.gz ZGIBMBNFHRKDQE-UHFFFAOYSA-N 0 0 196.275 1.503 50 0 in-vitro ADAARN CC(C)Oc1ccc(C=O)cn1 8698221 166561556 /nfs/dbraw/zinc/56/15/56/166561556.db2.gz BNNHZEKFKMAUEZ-UHFFFAOYSA-N 0 0 165.192 1.681 50 0 in-vitro ADAARN CC(C)Oc1ccc(Cl)nn1 180723 166561668 /nfs/dbraw/zinc/56/16/68/166561668.db2.gz NHMXJNVELORMBG-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 in-vitro ADAARN CC(C)Oc1ccc(O)cc1O 261493700 166562291 /nfs/dbraw/zinc/56/22/91/166562291.db2.gz HKYYULKNJMPQRU-UHFFFAOYSA-N 0 0 168.192 1.885 50 0 ADAARN CC(C)Oc1ccnc(Cl)n1 51848871 166563502 /nfs/dbraw/zinc/56/35/02/166563502.db2.gz NWKPCTJWFJSBAY-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 ADAARN CC(C)Oc1cncc(Cl)n1 19421001 166563849 /nfs/dbraw/zinc/56/38/49/166563849.db2.gz JQXBZEQRXQPLOC-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 in-vitro ADAARN CC(C)Oc1ncccc1C=O 12359575 166563960 /nfs/dbraw/zinc/56/39/60/166563960.db2.gz GNTQOKGIVMJHQG-UHFFFAOYSA-N 0 0 165.192 1.681 50 0 in-vitro ADAARN CC(C)Sc1ncc[nH]1 60306933 166567253 /nfs/dbraw/zinc/56/72/53/166567253.db2.gz HSQPCUWZLDLVHC-UHFFFAOYSA-N 0 0 142.227 1.910 50 0 in-vitro ADAARN CC(C)[C@@H](C)NC(=O)n1ccnc1 32628615 166571726 /nfs/dbraw/zinc/57/17/26/166571726.db2.gz SBJZLABHPUBBKJ-MRVPVSSYSA-N 0 0 181.239 1.485 50 0 ADAARN CC(C)[C@@H](N)C(F)(F)F 35622856 166576999 /nfs/dbraw/zinc/57/69/99/166576999.db2.gz YGGUXSPKQBCCRM-SCSAIBSYSA-N 0 0 141.136 1.532 50 0 in-vitro ADAARN CC(C)[C@@H](O)c1nccn1C 20283467 166582753 /nfs/dbraw/zinc/58/27/53/166582753.db2.gz FXCOPWVSPDUKDP-SSDOTTSWSA-N 0 0 154.213 1.110 50 0 in-vitro ADAARN CC(C)[C@@H](O)c1ccccc1N 75853419 166583881 /nfs/dbraw/zinc/58/38/81/166583881.db2.gz WBTAGTVNDPLRSJ-SNVBAGLBSA-N 0 0 165.236 1.958 50 0 in-vitro ADAARN CC(C)[C@@H](O)c1ccccn1 34743871 166584947 /nfs/dbraw/zinc/58/49/47/166584947.db2.gz CWQKDQOZSPOCRK-SECBINFHSA-N 0 0 151.209 1.771 50 0 in-vitro ADAARN CC(C)[C@@H]1CC[C@@H](C(=O)[O-])[C@H](C)[NH2+]1 299805538 166585626 /nfs/dbraw/zinc/58/56/26/166585626.db2.gz SPNZXSUREKFZGT-YIZRAAEISA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@@H]1CC[C@@H](C)C[C@@]1([NH3+])C(=O)[O-] 19439280 166586387 /nfs/dbraw/zinc/58/63/87/166586387.db2.gz JQVZBHFMBLSPCF-YWVKMMECSA-N 0 0 199.294 1.861 50 0 in-vitro ADAARN CC(C)[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](C)[NH2+]1 299805536 166587918 /nfs/dbraw/zinc/58/79/18/166587918.db2.gz SPNZXSUREKFZGT-HLTSFMKQSA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@@H]1CCNC(=O)CC1 39212548 166587946 /nfs/dbraw/zinc/58/79/46/166587946.db2.gz KSLKLDCFPUXPSH-QMMMGPOBSA-N 0 0 155.241 1.559 50 0 in-vitro ADAARN CC(C)[C@@H]1[NH2+][C@H](C)CC[C@@H]1C(=O)[O-] 299805233 166591767 /nfs/dbraw/zinc/59/17/67/166591767.db2.gz DSKXFXDGOHMKOG-VGMNWLOBSA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@@H]1[NH2+][C@H](C)CC[C@H]1C(=O)[O-] 299805230 166591870 /nfs/dbraw/zinc/59/18/70/166591870.db2.gz DSKXFXDGOHMKOG-HLTSFMKQSA-N 0 0 185.267 1.484 50 0 ADAARN CC(C)[C@@H]1NC(=O)C12CC=CC2 307447660 166593165 /nfs/dbraw/zinc/59/31/65/166593165.db2.gz IZOWYEJBPOAWDA-QMMMGPOBSA-N 0 0 165.236 1.477 50 0 ADAARN CC(C)[C@@H]1NC(=O)C12CCCC2 299805271 166593221 /nfs/dbraw/zinc/59/32/21/166593221.db2.gz GQLVLYDHEIOTQD-QMMMGPOBSA-N 0 0 167.252 1.701 50 0 ADAARN CC(C)[C@@]1(C)CNC(=O)C1 47218698 166595605 /nfs/dbraw/zinc/59/56/05/166595605.db2.gz GFEZYKGTSSAURX-MRVPVSSYSA-N 0 0 141.214 1.169 50 0 ADAARN CC(C)[C@@](C)(O)[C@](C)(O)C(C)C 3121848 166596366 /nfs/dbraw/zinc/59/63/66/166596366.db2.gz PAERCZBBMPMLQD-NXEZZACHSA-N 0 0 174.284 1.800 50 0 ADAARN CC(C)[C@H](C(=O)[O-])[NH+]1CCCC1 11946084 166598777 /nfs/dbraw/zinc/59/87/77/166598777.db2.gz XXAWWQYJXDAKIM-MRVPVSSYSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC(C)[C@H](C)NC(=O)[C@H]1CCCO1 13021105 166600434 /nfs/dbraw/zinc/60/04/34/166600434.db2.gz IGRLZGOCWFKWRD-DTWKUNHWSA-N 0 0 185.267 1.326 50 0 ADAARN CC(C)[C@H](O)C(C)(C)CO 389508 166611402 /nfs/dbraw/zinc/61/14/02/166611402.db2.gz JCTXKRPTIMZBJT-ZETCQYMHSA-N 0 0 146.230 1.022 50 0 ADAARN CC(C)[C@H](O)C(=O)OC(C)(C)C 2539914 166611813 /nfs/dbraw/zinc/61/18/13/166611813.db2.gz XQTIFSCLEWPKCF-ZETCQYMHSA-N 0 0 174.240 1.345 50 0 in-vitro ADAARN CC(C)[C@H]1CCNC(=O)CC1 39212547 166613849 /nfs/dbraw/zinc/61/38/49/166613849.db2.gz KSLKLDCFPUXPSH-MRVPVSSYSA-N 0 0 155.241 1.559 50 0 in-vitro ADAARN CC(C)[C@H]1CC[C@@H](C)C[C@@]1([NH3+])C(=O)[O-] 19439282 166616393 /nfs/dbraw/zinc/61/63/93/166616393.db2.gz JQVZBHFMBLSPCF-KKZNHRDASA-N 0 0 199.294 1.861 50 0 in-vitro ADAARN CC(C)[C@H]1CC[C@@H](C)CC(=O)N1 3624438 166617248 /nfs/dbraw/zinc/61/72/48/166617248.db2.gz PUUQDDMRHVFUDQ-RKDXNWHRSA-N 0 0 169.268 1.947 50 0 ADAARN CC(C)[C@H]1NC(=O)C12CCC2 238852411 166620023 /nfs/dbraw/zinc/62/00/23/166620023.db2.gz FVZQBHGHWLYLMP-SSDOTTSWSA-N 0 0 153.225 1.311 50 0 in-vitro ADAARN CC(C)[C@H]1OC[C@H](C)O1 1871733 166621001 /nfs/dbraw/zinc/62/10/01/166621001.db2.gz NWXXKKDLGZLEGH-BQBZGAKWSA-N 0 0 130.187 1.404 50 0 endogenous,in-man ADAARN CC(C)[C@H]1OC[C@@H](C)O1 1871735 166621310 /nfs/dbraw/zinc/62/13/10/166621310.db2.gz NWXXKKDLGZLEGH-RQJHMYQMSA-N 0 0 130.187 1.404 50 0 endogenous,in-man ADAARN CC(C)[C@](C)(O)[C@@](C)(O)C(C)C 3121849 166621404 /nfs/dbraw/zinc/62/14/04/166621404.db2.gz PAERCZBBMPMLQD-UWVGGRQHSA-N 0 0 174.284 1.800 50 0 ADAARN CC(C)[C@]1(C)C[C@@H]1CO 88158679 166622378 /nfs/dbraw/zinc/62/23/78/166622378.db2.gz NECBMSPYYHGLCF-SFYZADRCSA-N 0 0 128.215 1.661 50 0 in-vitro ADAARN CC(C)[C@]1(C)C[C@H]1CO 88158681 166623811 /nfs/dbraw/zinc/62/38/11/166623811.db2.gz NECBMSPYYHGLCF-YUMQZZPRSA-N 0 0 128.215 1.661 50 0 in-vitro ADAARN CC(C)c1cc(C=O)on1 34283484 166627196 /nfs/dbraw/zinc/62/71/96/166627196.db2.gz WUWQUXNKNVGYRW-UHFFFAOYSA-N 0 0 139.154 1.611 50 0 in-vitro ADAARN CC(C)c1cc(N)n(C)n1 2548134 166628359 /nfs/dbraw/zinc/62/83/59/166628359.db2.gz KGEGNOFPNKTJNU-UHFFFAOYSA-N 0 0 139.202 1.126 50 0 ADAARN CC(C)c1cc2ncc(N)cn2n1 71467823 166628902 /nfs/dbraw/zinc/62/89/02/166628902.db2.gz GZHCABOUOCHBKC-UHFFFAOYSA-N 0 0 176.223 1.435 50 0 ADAARN CC(C)c1cccc(=O)[nH]1 39213071 166634641 /nfs/dbraw/zinc/63/46/41/166634641.db2.gz XNDNTUOEUNAQAX-UHFFFAOYSA-N 0 0 137.182 1.498 50 0 in-vitro ADAARN CC(C)c1cnc(CO)s1 39103490 166635686 /nfs/dbraw/zinc/63/56/86/166635686.db2.gz XODKQYZRBFCYEY-UHFFFAOYSA-N 0 0 157.238 1.759 50 0 in-vitro ADAARN CC(C)c1csc(N)n1 3888949 166635704 /nfs/dbraw/zinc/63/57/04/166635704.db2.gz LGPVXXJBWWYOSL-UHFFFAOYSA-N 0 0 142.227 1.849 50 0 in-vitro ADAARN CC(C)c1cnc(N)s1 38948732 166636511 /nfs/dbraw/zinc/63/65/11/166636511.db2.gz MENMPXBUKLPJKR-UHFFFAOYSA-N 0 0 142.227 1.849 50 0 in-vitro ADAARN CC(C)c1n[nH]c(=O)n1C(C)C 39104376 166637079 /nfs/dbraw/zinc/63/70/79/166637079.db2.gz IXQIDUXMYQUANV-UHFFFAOYSA-N 0 0 169.228 1.276 50 0 ADAARN CC(C)c1nc(C(F)F)n[nH]1 41057099 166637308 /nfs/dbraw/zinc/63/73/08/166637308.db2.gz IOIXQNULIKCUTE-UHFFFAOYSA-N 0 0 161.155 1.866 50 0 in-vitro ADAARN CC(C)c1[nH]nc2ncc(N)cc12 82398693 166637403 /nfs/dbraw/zinc/63/74/03/166637403.db2.gz OXVCFOBYANAFTI-UHFFFAOYSA-N 0 0 176.223 1.664 50 0 ADAARN CC(C)c1coc(N)n1 50266322 166637509 /nfs/dbraw/zinc/63/75/09/166637509.db2.gz WIOHEPKTAHGOHM-UHFFFAOYSA-N 0 0 126.159 1.380 50 0 in-vitro ADAARN CC(C)c1nc(Cl)n[nH]1 36047656 166637639 /nfs/dbraw/zinc/63/76/39/166637639.db2.gz JDIJNDYVYVYVND-UHFFFAOYSA-N 0 0 145.593 1.582 50 0 in-vitro ADAARN CC(C)c1nc(C=O)co1 49584873 166638730 /nfs/dbraw/zinc/63/87/30/166638730.db2.gz BGRKZZBBYVTFAJ-UHFFFAOYSA-N 0 0 139.154 1.611 50 0 in-vitro ADAARN CC(C)c1nc(Cl)no1 49584987 166639763 /nfs/dbraw/zinc/63/97/63/166639763.db2.gz FFTIXTYCNSSYIA-UHFFFAOYSA-N 0 0 146.577 1.846 50 0 in-vitro ADAARN CC(C)c1nccc(CO)n1 39103129 166643019 /nfs/dbraw/zinc/64/30/19/166643019.db2.gz GKLDEKRGJVZZPL-UHFFFAOYSA-N 0 0 152.197 1.092 50 0 ADAARN CC(C)c1ncc2n1C(=O)NCC2 96345779 166643343 /nfs/dbraw/zinc/64/33/43/166643343.db2.gz RWJXGSMWDCOHSE-UHFFFAOYSA-N 0 0 179.223 1.120 50 0 ADAARN CC(C)c1ncsc1N 39134879 166644842 /nfs/dbraw/zinc/64/48/42/166644842.db2.gz BOPCJXDJCSOVGI-UHFFFAOYSA-N 0 0 142.227 1.849 50 0 in-vitro ADAARN CC(C)c1nnc2cc(Cl)ncn12 36903811 166645091 /nfs/dbraw/zinc/64/50/91/166645091.db2.gz YNJASWJILWICRD-UHFFFAOYSA-N 0 0 196.641 1.901 50 0 in-vitro ADAARN CC(C)c1ncccc1CO 39103050 166645462 /nfs/dbraw/zinc/64/54/62/166645462.db2.gz OCWUXGVRLMGZRE-UHFFFAOYSA-N 0 0 151.209 1.697 50 0 in-vitro ADAARN CC(C)c1nnc2ccc(Cl)nn12 32500169 166646002 /nfs/dbraw/zinc/64/60/02/166646002.db2.gz SORYZUZFCWVNBT-UHFFFAOYSA-N 0 0 196.641 1.901 50 0 ADAARN CC(C)n1c(=O)[nH]c2cnccc21 4531732 166647025 /nfs/dbraw/zinc/64/70/25/166647025.db2.gz SWQWCISGBJNYFW-UHFFFAOYSA-N 0 0 177.207 1.306 50 0 ADAARN CC(C)c1ocnc1CO 42383983 166647226 /nfs/dbraw/zinc/64/72/26/166647226.db2.gz WKKPLMDFAIAYRT-UHFFFAOYSA-N 0 0 141.170 1.290 50 0 in-vitro ADAARN CC(C)c1nnc2n1CCN[C@@H]2C 53710734 166647719 /nfs/dbraw/zinc/64/77/19/166647719.db2.gz PQTBEXHIKUVLSH-SSDOTTSWSA-N 0 0 180.255 1.066 50 0 in-vitro ADAARN CC(C)c1nsc(N)n1 2506755 166647787 /nfs/dbraw/zinc/64/77/87/166647787.db2.gz LSGLMPMOLFSULL-UHFFFAOYSA-N 0 0 143.215 1.244 50 0 ADAARN CC(C)n1ccc(=O)[nH]1 95631112 166649959 /nfs/dbraw/zinc/64/99/59/166649959.db2.gz MWKDYFHECTXSQY-UHFFFAOYSA-N 0 0 126.159 1.170 50 0 in-vitro ADAARN CC(C)n1cc(N)cn1 11920287 166650204 /nfs/dbraw/zinc/65/02/04/166650204.db2.gz OEXNVHXUPNHOPP-UHFFFAOYSA-N 0 0 125.175 1.046 50 0 in-vitro ADAARN CC(C)n1ccc(=O)[nH]c1=S 47844063 166650459 /nfs/dbraw/zinc/65/04/59/166650459.db2.gz RIQBRFVUPPIKHP-UHFFFAOYSA-N 0 0 170.237 1.487 50 0 in-vitro ADAARN CC(C)n1cc(C(=O)NCCF)cn1 77471793 166650917 /nfs/dbraw/zinc/65/09/17/166650917.db2.gz FLUCXULNUUNCSB-UHFFFAOYSA-N 0 0 199.229 1.163 50 0 ADAARN CC(C)n1ccc(N)n1 11920277 166651252 /nfs/dbraw/zinc/65/12/52/166651252.db2.gz MECWXEINLHIGIW-UHFFFAOYSA-N 0 0 125.175 1.046 50 0 in-vitro ADAARN CC(C)n1ncc(N)c1C1CC1 20314696 166652260 /nfs/dbraw/zinc/65/22/60/166652260.db2.gz LVESYDJCYODKFP-UHFFFAOYSA-N 0 0 165.240 1.924 50 0 in-vitro ADAARN CC(C)n1cncc1C=O 39078411 166653521 /nfs/dbraw/zinc/65/35/21/166653521.db2.gz VGIWEUWQSDSUIF-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 in-vitro ADAARN CC(F)(F)c1cnccn1 38528623 166654474 /nfs/dbraw/zinc/65/44/74/166654474.db2.gz OXKFWGSACYGCSY-UHFFFAOYSA-N 0 0 144.124 1.588 50 0 in-vitro ADAARN CC(F)(F)C(F)F 2569636 166655408 /nfs/dbraw/zinc/65/54/08/166655408.db2.gz XWUSALIIUZARQE-UHFFFAOYSA-N 0 0 116.057 1.907 50 0 ADAARN CC(F)(F)c1ncncc1C=O 95643280 166656883 /nfs/dbraw/zinc/65/68/83/166656883.db2.gz BOGAIPUCLFBJAK-UHFFFAOYSA-N 0 0 172.134 1.401 50 0 ADAARN CC(O)(C(F)(F)F)C(F)(F)F 2003940 166657177 /nfs/dbraw/zinc/65/71/77/166657177.db2.gz FQDXJYBXPOMIBX-UHFFFAOYSA-N 0 0 182.063 1.862 50 0 in-vitro ADAARN CC/C(C)=C/CO 5761775 166657956 /nfs/dbraw/zinc/65/79/56/166657956.db2.gz QFXSWGXWZXSGLC-GQCTYLIASA-N 0 0 100.161 1.335 50 0 ADAARN CC/C=C(\C)CO 2039394 166659248 /nfs/dbraw/zinc/65/92/48/166659248.db2.gz KIKXGIRAIYTCRB-GQCTYLIASA-N 0 0 100.161 1.335 50 0 ADAARN CC/N=c1\sccn1CC 101922147 166660337 /nfs/dbraw/zinc/66/03/37/166660337.db2.gz USLLYQZCQJDAJK-FPLPWBNLSA-N 0 0 156.254 1.490 50 0 ADAARN CC/C=C\CCOC(C)=O 5225119 166660469 /nfs/dbraw/zinc/66/04/69/166660469.db2.gz NPFVOOAXDOBMCE-PLNGDYQASA-N 0 0 142.198 1.906 50 0 endogenous,in-man ADAARN CC/C=C\CCOC(=O)[C@@H](C)O 14507030 166661681 /nfs/dbraw/zinc/66/16/81/166661681.db2.gz NNLLMULULOBXBY-PULIVWKDSA-N 0 0 172.224 1.267 50 0 endogenous,in-man ADAARN CC1(C)C(=O)C[C@@H]2C[C@@H]2C1=O 261493908 166664321 /nfs/dbraw/zinc/66/43/21/166664321.db2.gz LTDAJLUBCHLYMI-WDSKDSINSA-N 0 0 152.193 1.191 50 0 ADAARN CC1(C)C(=O)Nc2cc(N)ccc21 34100572 166664451 /nfs/dbraw/zinc/66/44/51/166664451.db2.gz IWARVYFPBLDOAK-UHFFFAOYSA-N 0 0 176.219 1.499 50 0 in-vitro ADAARN CC1(C)C(C(N)=O)C1(C)C 5762019 166664658 /nfs/dbraw/zinc/66/46/58/166664658.db2.gz JLFAFRJZNUBKDM-UHFFFAOYSA-N 0 0 141.214 1.154 50 0 ADAARN CC1(C)C(=O)Nc2ccc(CO)cc21 82530408 166665005 /nfs/dbraw/zinc/66/50/05/166665005.db2.gz CCRHJRFNRKIETR-UHFFFAOYSA-N 0 0 191.230 1.409 50 0 ADAARN CC1(C)C(=O)CCc2sc(N)nc21 169811215 166665147 /nfs/dbraw/zinc/66/51/47/166665147.db2.gz AFXWBYHBKNUUMQ-UHFFFAOYSA-N 0 0 196.275 1.518 50 0 ADAARN CC1(C)C(=O)N[C@H]1c1ccncc1 169158328 166665194 /nfs/dbraw/zinc/66/51/94/166665194.db2.gz KYLMCPQKMNYJGT-QMMMGPOBSA-N 0 0 176.219 1.279 50 0 ADAARN CC1(C)C(=O)[C@@H]2CCO[C@@H]21 68576730 166665223 /nfs/dbraw/zinc/66/52/23/166665223.db2.gz IBUYIUUEKIEMMA-FSPLSTOPSA-N 0 0 140.182 1.000 50 0 ADAARN CC1(C)C(=O)[C@@H]2CCCO[C@H]21 32155573 166665708 /nfs/dbraw/zinc/66/57/08/166665708.db2.gz KLTAJTHKXFNMDQ-POYBYMJQSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN CC1(C)C(=O)N(Cl)C(=O)N1Cl 1665567 166666000 /nfs/dbraw/zinc/66/60/00/166666000.db2.gz KEQGZUUPPQEDPF-UHFFFAOYSA-N 0 0 197.021 1.337 50 0 in-vitro ADAARN CC1(C)C(=O)N[C@@H]1c1ccncc1 169158368 166666061 /nfs/dbraw/zinc/66/60/61/166666061.db2.gz KYLMCPQKMNYJGT-MRVPVSSYSA-N 0 0 176.219 1.279 50 0 ADAARN CC1(C)C(=O)Nc2ccccc21 87221 166666073 /nfs/dbraw/zinc/66/60/73/166666073.db2.gz KEZHRKOVLKUYCQ-UHFFFAOYSA-N 0 0 161.204 1.916 50 0 ADAARN CC1(C(N)=O)CCCC1 390795 166666096 /nfs/dbraw/zinc/66/60/96/166666096.db2.gz IGQVSVIYRURIET-UHFFFAOYSA-N 0 0 127.187 1.052 50 0 ADAARN CC1(C)C(=O)[C@H]2CCO[C@H]21 68576728 166666169 /nfs/dbraw/zinc/66/61/69/166666169.db2.gz IBUYIUUEKIEMMA-IYSWYEEDSA-N 0 0 140.182 1.000 50 0 ADAARN CC1(C)C(=O)N[C@@H]1c1cccs1 196740022 166666171 /nfs/dbraw/zinc/66/61/71/166666171.db2.gz CNENNOKFMPWWOB-SSDOTTSWSA-N 0 0 181.260 1.945 50 0 ADAARN CC1(C)C(=O)Oc2ccc(O)cc21 32172986 166666192 /nfs/dbraw/zinc/66/61/92/166666192.db2.gz IUJRLZVTCMCJIF-UHFFFAOYSA-N 0 0 178.187 1.589 50 0 ADAARN CC1(C)CC(=O)CS1 85224114 166666962 /nfs/dbraw/zinc/66/69/62/166666962.db2.gz GXWNDIVHXHDXLJ-UHFFFAOYSA-N 0 0 130.212 1.471 50 0 ADAARN CC1(C)CC(=O)CC(C)(C)N1N=O 4409139 166667103 /nfs/dbraw/zinc/66/71/03/166667103.db2.gz PBOJDTWOZVDRPH-UHFFFAOYSA-N 0 0 184.239 1.890 50 0 ADAARN CC1(C)CC(=O)[C@@H]2O[C@]2(C)C1 159803 166667430 /nfs/dbraw/zinc/66/74/30/166667430.db2.gz ROTNQFPVXVZSRL-IONNQARKSA-N 0 0 154.209 1.533 50 0 in-vitro ADAARN CC1(C)CC(=O)C1 87222723 166667663 /nfs/dbraw/zinc/66/76/63/166667663.db2.gz QKBARYIIIXIZGP-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN CC1(C)CC(=O)CC[C@@H]1O 95698941 166667731 /nfs/dbraw/zinc/66/77/31/166667731.db2.gz TVEFGDBEVBAUDD-ZETCQYMHSA-N 0 0 142.198 1.127 50 0 in-vitro ADAARN CC1(C)CC(=O)CC(C)(C)N1O 1583090 166668008 /nfs/dbraw/zinc/66/80/08/166668008.db2.gz KMEUSKGEUADGET-UHFFFAOYSA-N 0 0 171.240 1.598 50 0 in-vitro ADAARN CC1(C)CC(=O)C(C)(C)O1 166099 166668036 /nfs/dbraw/zinc/66/80/36/166668036.db2.gz HWFLEGUPVIFSJN-UHFFFAOYSA-N 0 0 142.198 1.533 50 0 in-vitro ADAARN CC1(C)CC(=O)c2cnc(N)nc2C1 4499427 166669161 /nfs/dbraw/zinc/66/91/61/166669161.db2.gz IVSMYCAEYJVVAD-UHFFFAOYSA-N 0 0 191.234 1.214 50 0 in-vitro ADAARN CC1(C)CCC(=O)[C@@H]2O[C@H]2C1 101049227 166669363 /nfs/dbraw/zinc/66/93/63/166669363.db2.gz TXDAMPAYAKRLEZ-YUMQZZPRSA-N 0 0 154.209 1.533 50 0 ADAARN CC1(C)CC(O)CC(C)(C)N1O 5575 166669387 /nfs/dbraw/zinc/66/93/87/166669387.db2.gz CSGAUKGQUCHWDP-UHFFFAOYSA-N 0 0 173.256 1.390 50 0 in-vitro ADAARN CC1(C)CC(=O)c2c(N)ncnc2C1 3999417 166669446 /nfs/dbraw/zinc/66/94/46/166669446.db2.gz DYPFWRCGECJCBK-UHFFFAOYSA-N 0 0 191.234 1.214 50 0 biogenic,in-vivo ADAARN CC1(C)CCC(=O)[C@@H]2O[C@@H]2C1 45071135 166670554 /nfs/dbraw/zinc/67/05/54/166670554.db2.gz TXDAMPAYAKRLEZ-SFYZADRCSA-N 0 0 154.209 1.533 50 0 ADAARN CC1(C)CCC(=O)C1 32302956 166670633 /nfs/dbraw/zinc/67/06/33/166670633.db2.gz JSYAQLZSGHPSJD-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 ADAARN CC1(C)CC(c2cc(N)n[nH]2)C1 238204395 166670799 /nfs/dbraw/zinc/67/07/99/166670799.db2.gz UIMCYVKGSUSINE-UHFFFAOYSA-N 0 0 165.240 1.896 50 0 in-vitro ADAARN CC1(C)CCC(O)CC1 2145618 166671989 /nfs/dbraw/zinc/67/19/89/166671989.db2.gz VUQOIZPFYIVUKD-UHFFFAOYSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC1(C)CCCN(S(C)(=O)=O)C1 71787463 166672344 /nfs/dbraw/zinc/67/23/44/166672344.db2.gz QBXRICXYBCTWDD-UHFFFAOYSA-N 0 0 191.296 1.068 50 0 ADAARN CC1(C)CCC([NH3+])(C(=O)[O-])CC1 70654454 166672834 /nfs/dbraw/zinc/67/28/34/166672834.db2.gz IEFQYFFTBQOEBR-UHFFFAOYSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN CC1(C)CCNC(=O)CC1 34478603 166675671 /nfs/dbraw/zinc/67/56/71/166675671.db2.gz PLCFEDJJWIYOSK-UHFFFAOYSA-N 0 0 141.214 1.313 50 0 in-vitro ADAARN CC1(C)CCc2c[nH]nc2C1 95835667 166680131 /nfs/dbraw/zinc/68/01/31/166680131.db2.gz XQGNCGWYJNMRTK-UHFFFAOYSA-N 0 0 150.225 1.925 50 0 in-vitro ADAARN CC1(C)CC[C@H](O)C1 39319657 166680449 /nfs/dbraw/zinc/68/04/49/166680449.db2.gz QKFKROULLRFXMV-LURJTMIESA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN CC1(C)CNC(=O)c2cc(N)ccc21 78286670 166681720 /nfs/dbraw/zinc/68/17/20/166681720.db2.gz DLAFMKJKXRCLES-UHFFFAOYSA-N 0 0 190.246 1.290 50 0 ADAARN CC1(C)CN(c2nccs2)C1=O 1383246 166682392 /nfs/dbraw/zinc/68/23/92/166682392.db2.gz BNDCOIZRAXQMJB-UHFFFAOYSA-N 0 0 182.248 1.516 50 0 ADAARN CC1(C)C[C@@H](O)c2c(O)cccc2O1 168193436 166685437 /nfs/dbraw/zinc/68/54/37/166685437.db2.gz CRULODLPSXBZGL-MRVPVSSYSA-N 0 0 194.230 1.987 50 0 ADAARN CC1(C)C[C@@H](C(N)=S)CCO1 13638109 166685468 /nfs/dbraw/zinc/68/54/68/166685468.db2.gz CALPJUFDEFFSDI-LURJTMIESA-N 0 0 173.281 1.478 50 0 ADAARN CC1(C)CO[PH](=O)OC1 150364618 166685576 /nfs/dbraw/zinc/68/55/76/166685576.db2.gz QHXZLTUNAVKFIT-UHFFFAOYSA-N 0 0 150.114 1.449 50 0 ADAARN CC1(C)CS1 2556932 166685726 /nfs/dbraw/zinc/68/57/26/166685726.db2.gz HGJOFJDIHKHKAU-UHFFFAOYSA-N 0 0 88.175 1.512 50 0 in-vitro ADAARN CC1(C)CSCC(=O)C1 72194276 166686158 /nfs/dbraw/zinc/68/61/58/166686158.db2.gz XFNFKMFAIBWJOM-UHFFFAOYSA-N 0 0 144.239 1.719 50 0 ADAARN CC1(C)C[C@@H](C(F)(F)F)C(=O)O1 4283664 166686162 /nfs/dbraw/zinc/68/61/62/166686162.db2.gz NSQKIHBAKTVICL-SCSAIBSYSA-N 0 0 182.141 1.890 50 0 ADAARN CC1(C)C[C@H](O)CCC1=O 95093112 166689044 /nfs/dbraw/zinc/68/90/44/166689044.db2.gz WJMNRGQKIFUQAB-ZCFIWIBFSA-N 0 0 142.198 1.127 50 0 ADAARN CC1(C)C[C@H](O)C(C)(C)O1 2011354 166689670 /nfs/dbraw/zinc/68/96/70/166689670.db2.gz GKSJXWYSYWFBEY-LURJTMIESA-N 0 0 144.214 1.325 50 0 in-vitro ADAARN CC1(C)C[C@H](C(F)(F)F)C(=O)O1 2569735 166690003 /nfs/dbraw/zinc/69/00/03/166690003.db2.gz NSQKIHBAKTVICL-BYPYZUCNSA-N 0 0 182.141 1.890 50 0 ADAARN CC1(C)Cc2ccc(N)cc2NC1=O 34248716 166691283 /nfs/dbraw/zinc/69/12/83/166691283.db2.gz QFOPFHQWDUUJGQ-UHFFFAOYSA-N 0 0 190.246 1.790 50 0 ADAARN CC1(C)Cc2n[nH]cc2[C@@H](O)C1 72415141 166692261 /nfs/dbraw/zinc/69/22/61/166692261.db2.gz ZSXSNTMXBUWFDQ-QMMMGPOBSA-N 0 0 166.224 1.416 50 0 ADAARN CC1(C)NC(=O)Cc2cc(N)ccc21 98213582 166692933 /nfs/dbraw/zinc/69/29/33/166692933.db2.gz WWEUEGWWTRLVLQ-UHFFFAOYSA-N 0 0 190.246 1.176 50 0 ADAARN CC1(C)NC(=O)[C@]2(C)C[C@]12C 45070274 166693573 /nfs/dbraw/zinc/69/35/73/166693573.db2.gz KLLCTGRQBPVHLQ-DTWKUNHWSA-N 0 0 153.225 1.311 50 0 ADAARN CC1(C)NC(=O)N(c2ccccc2)N1 99096 166693583 /nfs/dbraw/zinc/69/35/83/166693583.db2.gz XJXPBRAVNRXHHS-UHFFFAOYSA-N 0 0 191.234 1.457 50 0 ADAARN CC1(C)NC(=O)Nc2ccc(N)cc21 255190373 166693652 /nfs/dbraw/zinc/69/36/52/166693652.db2.gz WWCHNIOTAHZTBN-UHFFFAOYSA-N 0 0 191.234 1.639 50 0 ADAARN CC1(C)NC(=O)c2cc(N)ccc21 95707325 166693814 /nfs/dbraw/zinc/69/38/14/166693814.db2.gz CNEOSDMZQDEVKJ-UHFFFAOYSA-N 0 0 176.219 1.247 50 0 in-vitro ADAARN CC1(C)NC(=S)NC1(C)C 71772947 166694823 /nfs/dbraw/zinc/69/48/23/166694823.db2.gz KKOLLCGNDRMSSZ-UHFFFAOYSA-N 0 0 158.270 1.021 50 0 ADAARN CC1(C)N=C(c2ccccc2)C(=O)N1 4890507 166695008 /nfs/dbraw/zinc/69/50/08/166695008.db2.gz AFDOVYSTWKDBKG-UHFFFAOYSA-N 0 0 188.230 1.342 50 0 ADAARN CC1(C)NC(=O)c2ccccc2O1 116030 166695017 /nfs/dbraw/zinc/69/50/17/166695017.db2.gz RXDGEARQCVVVIF-UHFFFAOYSA-N 0 0 177.203 1.545 50 0 in-vitro ADAARN CC1(C)OC[C@@](C)(CCCO)O1 43199222 166696578 /nfs/dbraw/zinc/69/65/78/166696578.db2.gz ZWFCLXDYXYMEFX-SECBINFHSA-N 0 0 174.240 1.301 50 0 ADAARN CC1(C)OC[C@@H](CF)O1 107263228 166696715 /nfs/dbraw/zinc/69/67/15/166696715.db2.gz PLPKYQILAXCCPU-RXMQYKEDSA-N 0 0 134.150 1.107 50 0 ADAARN CC1(C)Oc2ccccc2OC1=O 4645114 166697487 /nfs/dbraw/zinc/69/74/87/166697487.db2.gz ANJYTPRMGQGFPS-UHFFFAOYSA-N 0 0 178.187 1.763 50 0 ADAARN CC1(C)Oc2cccc(O)c2O1 401313 166698656 /nfs/dbraw/zinc/69/86/56/166698656.db2.gz CSSWBRMYHJVCPZ-UHFFFAOYSA-N 0 0 166.176 1.900 50 0 in-vitro ADAARN CC1(C)[C@H]2C[C@@H](O)[C@@](C)(O)[C@@H]1C2 4343221 166701494 /nfs/dbraw/zinc/70/14/94/166701494.db2.gz MOILFCKRQFQVFS-DQUBFYRCSA-N 0 0 170.252 1.164 50 0 ADAARN CC1(C)[C@H]2C[C@H](C(=O)[O-])[C@](C)([NH3+])[C@@H]1C2 72481827 166701813 /nfs/dbraw/zinc/70/18/13/166701813.db2.gz RVNVDAUGIAPWLP-RFOGZPIASA-N 0 0 197.278 1.471 50 0 ADAARN CC1(C)[C@H]2CC[C@]1(C)C(=O)NC(=O)C2 45070087 166702334 /nfs/dbraw/zinc/70/23/34/166702334.db2.gz FSQIYYWZBAOJPP-WRWORJQWSA-N 0 0 195.262 1.475 50 0 ADAARN CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)CC2=O 4041857 166704078 /nfs/dbraw/zinc/70/40/78/166704078.db2.gz WUMGBNKQVYHUFP-MNOVXSKESA-N 0 0 195.262 1.257 50 0 biogenic ADAARN CC1(F)CN(C(=O)OC(C)(C)C)C1 91305449 166706321 /nfs/dbraw/zinc/70/63/21/166706321.db2.gz AGXAHUBWNJNHPD-UHFFFAOYSA-N 0 0 189.230 1.965 50 0 in-vitro ADAARN CC1(CO)CCC1 32152979 166706882 /nfs/dbraw/zinc/70/68/82/166706882.db2.gz VLBAFQVSLHQELL-UHFFFAOYSA-N 0 0 100.161 1.169 50 0 in-vitro ADAARN CC12CC(O)CC1(C)CC(O)C2 391310 166710320 /nfs/dbraw/zinc/71/03/20/166710320.db2.gz ZMPDUOMWOOBWIO-UHFFFAOYSA-N 0 0 170.252 1.308 50 0 ADAARN CC12CC(=O)CC1(C)CC(=O)C2 135410 166710668 /nfs/dbraw/zinc/71/06/68/166710668.db2.gz KGZWVKASYOPUET-UHFFFAOYSA-N 0 0 166.220 1.725 50 0 in-vitro ADAARN CC12CCC(O)(CC1)C(=O)C2 2572334 166711310 /nfs/dbraw/zinc/71/13/10/166711310.db2.gz UKDCUJVACGUDOM-UHFFFAOYSA-N 0 0 154.209 1.271 50 0 ADAARN CC1=C(C)C(=O)OC(C)(C)O1 43794468 166713819 /nfs/dbraw/zinc/71/38/19/166713819.db2.gz NZEPEQVPVAXLSY-UHFFFAOYSA-N 0 0 156.181 1.590 50 0 ADAARN CC1=CC=CC1 1848468 166720223 /nfs/dbraw/zinc/72/02/23/166720223.db2.gz NFWSQSCIDYBUOU-UHFFFAOYSA-N 0 0 80.130 1.893 50 0 in-vitro ADAARN CC1=CC(C)(C)OC(=O)C1 1721536 166720655 /nfs/dbraw/zinc/72/06/55/166720655.db2.gz NHUXODGJQOPQHG-UHFFFAOYSA-N 0 0 140.182 1.658 50 0 ADAARN CC1=Nc2nonc2N=C(C)C1 100928543 166720973 /nfs/dbraw/zinc/72/09/73/166720973.db2.gz LVIYRPGITKJBSL-UHFFFAOYSA-N 0 0 164.168 1.491 50 0 ADAARN CC1=CCC(CO)(CO)[C@H](C)C1 3881362 166721323 /nfs/dbraw/zinc/72/13/23/166721323.db2.gz RJKQYZAMIARAGR-SECBINFHSA-N 0 0 170.252 1.334 50 0 ADAARN CC1=CCC(=O)CC1 5457402 166722362 /nfs/dbraw/zinc/72/23/62/166722362.db2.gz POKCGQXKNIJLCR-UHFFFAOYSA-N 0 0 110.156 1.686 50 0 in-vitro ADAARN CC1=CC[C@@H](CO)CC1 5427167 166725706 /nfs/dbraw/zinc/72/57/06/166725706.db2.gz TXBCFLDVMGKXEO-MRVPVSSYSA-N 0 0 126.199 1.725 50 0 in-vitro ADAARN CC1=CS(=O)(=O)c2ccccc21 5767354 166730587 /nfs/dbraw/zinc/73/05/87/166730587.db2.gz DCAZNDCIMXHKOS-UHFFFAOYSA-N 0 0 180.228 1.835 50 0 in-vitro ADAARN CC1=C[C@@H](O)CCC1 4528633 166730753 /nfs/dbraw/zinc/73/07/53/166730753.db2.gz XNDZQQSKSQTQQD-ZETCQYMHSA-N 0 0 112.172 1.478 50 0 ADAARN CC1=C[C@@H](C)C(=O)N(C)C(C)=C1 1721921 166731040 /nfs/dbraw/zinc/73/10/40/166731040.db2.gz ICBFYUMYWPGHSH-MRVPVSSYSA-N 0 0 165.236 1.945 50 0 ADAARN CC1=C[C@@H](O)[C@H]2C[C@@H]1C2(C)C 1081109 166731175 /nfs/dbraw/zinc/73/11/75/166731175.db2.gz WONIGEXYPVIKFS-DJLDLDEBSA-N 0 0 152.237 1.970 50 0 endogenous,in-man ADAARN CC1=C[C@H](C)C(=O)N(CCO)C(C)=C1 71787001 166731783 /nfs/dbraw/zinc/73/17/83/166731783.db2.gz CGOBIORDBRZDMB-VIFPVBQESA-N 0 0 195.262 1.307 50 0 ADAARN CC1=C[C@H](C)[C@H]2C(=O)N[C@]2(C)C1 45027688 166732183 /nfs/dbraw/zinc/73/21/83/166732183.db2.gz GLKFDURQETVZTJ-OYNCUSHFSA-N 0 0 165.236 1.477 50 0 ADAARN CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C 4410593 166732191 /nfs/dbraw/zinc/73/21/91/166732191.db2.gz WONIGEXYPVIKFS-YIZRAAEISA-N 0 0 152.237 1.970 50 0 endogenous,in-man ADAARN CC1=C[C@@](C)(C(N)=O)CC1 39063786 166732296 /nfs/dbraw/zinc/73/22/96/166732296.db2.gz JDUDTFDYQYMFCR-QMMMGPOBSA-N 0 0 139.198 1.218 50 0 ADAARN CC1=C[C@H](O)[C@H](C(C)C)C[C@H]1O 14588748 166732350 /nfs/dbraw/zinc/73/23/50/166732350.db2.gz CDEBGVXOFDWUAF-AEJSXWLSSA-N 0 0 170.252 1.330 50 0 biogenic ADAARN CC1C(=O)[C@@H](C)C[C@H](C)C1=O 100810812 166740801 /nfs/dbraw/zinc/74/08/01/166740801.db2.gz FYGKCPHQIIGXCP-WDSKDSINSA-N 0 0 154.209 1.437 50 0 ADAARN CC1CC(C)(CO)C1 96509274 166741318 /nfs/dbraw/zinc/74/13/18/166741318.db2.gz DFXWSYFBNZVJTQ-UHFFFAOYSA-N 0 0 114.188 1.415 50 0 ADAARN CC1CCC(NS(C)(=O)=O)CC1 14251824 166746299 /nfs/dbraw/zinc/74/62/99/166746299.db2.gz KVWFRFHLAHUTDH-UHFFFAOYSA-N 0 0 191.296 1.114 50 0 ADAARN CC1CCC([NH3+])(CC(=O)[O-])CC1 72220527 166746704 /nfs/dbraw/zinc/74/67/04/166746704.db2.gz NNFMQQHATTUKJC-UHFFFAOYSA-N 0 0 171.240 1.369 50 0 ADAARN CC1CC[NH+]([C@@H](C(=O)[O-])C(C)C)CC1 11799286 166748080 /nfs/dbraw/zinc/74/80/80/166748080.db2.gz OMBUQXYIMLNQSA-SNVBAGLBSA-N 0 0 199.294 1.828 50 0 in-vitro ADAARN CC1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 35751092 166748183 /nfs/dbraw/zinc/74/81/83/166748183.db2.gz OADGMBRWTFDNBJ-VIFPVBQESA-N 0 0 185.267 1.582 50 0 ADAARN CC1CC[NH+](C[C@H](C)C(=O)[O-])CC1 35759266 166748352 /nfs/dbraw/zinc/74/83/52/166748352.db2.gz CBUSJOHWAFIYJR-VIFPVBQESA-N 0 0 185.267 1.439 50 0 ADAARN CC1CCN(O)CC1 33800269 166748523 /nfs/dbraw/zinc/74/85/23/166748523.db2.gz BZAGVQIGRQBXSD-UHFFFAOYSA-N 0 0 115.176 1.108 50 0 ADAARN CCC(=CC(=O)OC)CC 32187837 166755693 /nfs/dbraw/zinc/75/56/93/166755693.db2.gz KHCHUBDYIXGFBM-UHFFFAOYSA-N 0 0 142.198 1.906 50 0 ADAARN CCC(=O)CCCC(=O)OC 39249187 166756707 /nfs/dbraw/zinc/75/67/07/166756707.db2.gz HIMIBFCIVOXHAY-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 in-vitro ADAARN CCC(=O)CC1(NC(C)=O)CCC1 972768 166757188 /nfs/dbraw/zinc/75/71/88/166757188.db2.gz UXBGQLAIFFNPFO-UHFFFAOYSA-N 0 0 183.251 1.414 50 0 ADAARN CCC(=O)CC 1648158 166757234 /nfs/dbraw/zinc/75/72/34/166757234.db2.gz FDPIMTJIUBPUKL-UHFFFAOYSA-N 0 0 86.134 1.376 50 0 in-vitro ADAARN CCC(=O)C=C(O)CC 388711 166757280 /nfs/dbraw/zinc/75/72/80/166757280.db2.gz DGCTVLNZTFDPDJ-UHFFFAOYSA-N 0 0 128.171 1.335 50 0 in-vitro ADAARN CCC(=O)Cc1cccnc1 1675557 166757920 /nfs/dbraw/zinc/75/79/20/166757920.db2.gz WMTHSBOLQVKBQL-UHFFFAOYSA-N 0 0 149.193 1.603 50 0 ADAARN CCC(=O)Cc1ccc2c(c1)OCO2 2576943 166759120 /nfs/dbraw/zinc/75/91/20/166759120.db2.gz SWKXHWCUDGJLNA-UHFFFAOYSA-N 0 0 192.214 1.937 50 0 in-vitro ADAARN CCC(=O)Cc1ccco1 507885 166759259 /nfs/dbraw/zinc/75/92/59/166759259.db2.gz GLDGYLKTISAERO-UHFFFAOYSA-N 0 0 138.166 1.801 50 0 in-vitro ADAARN CCC(=O)N1C(=O)OC[C@@H]1C(C)C 389575 166762180 /nfs/dbraw/zinc/76/21/80/166762180.db2.gz HOWPHXVPNNPSAZ-SSDOTTSWSA-N 0 0 185.223 1.400 50 0 in-vitro ADAARN CCC(=O)N(C)[C@H](C)C1CC1 58377668 166762365 /nfs/dbraw/zinc/76/23/65/166762365.db2.gz UDLSAOMCKUEGDL-SSDOTTSWSA-N 0 0 155.241 1.653 50 0 ADAARN CCC(=O)N1CCc2ccc(N)cc21 19874684 166764373 /nfs/dbraw/zinc/76/43/73/166764373.db2.gz SGAIHXQUGMRBEB-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 ADAARN CCC(=O)NCCc1ccccc1 1566626 166765340 /nfs/dbraw/zinc/76/53/40/166765340.db2.gz IABUULYQQIHCIL-UHFFFAOYSA-N 0 0 177.247 1.755 50 0 ADAARN CCC(=O)NCC(C)C 1599030 166765572 /nfs/dbraw/zinc/76/55/72/166765572.db2.gz QTVUDNOFBZLOHM-UHFFFAOYSA-N 0 0 129.203 1.169 50 0 ADAARN CCC(=O)NCc1ccc(F)cc1 5307263 166767082 /nfs/dbraw/zinc/76/70/82/166767082.db2.gz MOOYRFOCKHADCB-UHFFFAOYSA-N 0 0 181.210 1.852 50 0 ADAARN CCC(=O)NC(=O)Nc1ccccc1 400474 166767345 /nfs/dbraw/zinc/76/73/45/166767345.db2.gz AOWYFOXIGANBGA-UHFFFAOYSA-N 0 0 192.218 1.745 50 0 ADAARN CCC(=O)N[C@@H](C)c1ccco1 32739441 166768426 /nfs/dbraw/zinc/76/84/26/166768426.db2.gz CQWIHZNKWRZODC-ZETCQYMHSA-N 0 0 167.208 1.867 50 0 ADAARN CCC(=O)NOCc1ccccc1 58412532 166769176 /nfs/dbraw/zinc/76/91/76/166769176.db2.gz AJFCFEDBJWOPAO-UHFFFAOYSA-N 0 0 179.219 1.644 50 0 ADAARN CCC(=O)Nc1ccc(OC)c(N)c1 20342972 166769980 /nfs/dbraw/zinc/76/99/80/166769980.db2.gz KQGBYRNFIMZEBI-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 ADAARN CCC(=O)Nc1ccc(C(N)=O)cc1 493225 166770061 /nfs/dbraw/zinc/77/00/61/166770061.db2.gz PRQPARZANZSYKT-UHFFFAOYSA-N 0 0 192.218 1.134 50 0 ADAARN CCC(=O)NC1N=NC(=S)S1 34301026 166770128 /nfs/dbraw/zinc/77/01/28/166770128.db2.gz XELFBHWGNQVNQG-UHFFFAOYSA-N 0 0 189.265 1.175 50 0 ADAARN CCC(=O)Nc1ccc(N)c(C)c1 8703479 166770146 /nfs/dbraw/zinc/77/01/46/166770146.db2.gz OUJIFNKGBAHLPA-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN CCC(=O)Nc1ncc(C)s1 13019574 166770658 /nfs/dbraw/zinc/77/06/58/166770658.db2.gz WQEJTLRSBBMKOS-UHFFFAOYSA-N 0 0 170.237 1.800 50 0 ADAARN CCC(=O)Nc1ccn(C(C)C)n1 300904816 166771021 /nfs/dbraw/zinc/77/10/21/166771021.db2.gz WWZJWEJDOUIZPV-UHFFFAOYSA-N 0 0 181.239 1.813 50 0 ADAARN CCC(=O)Nc1nc2ccccc2[nH]1 363136 166771240 /nfs/dbraw/zinc/77/12/40/166771240.db2.gz YAURMDVFWWAYJC-UHFFFAOYSA-N 0 0 189.218 1.911 50 0 ADAARN CCC(=O)Nc1ccc(OC)cc1N 8703563 166771330 /nfs/dbraw/zinc/77/13/30/166771330.db2.gz YGJJWAQBSFELGN-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 in-vitro ADAARN CCC(=O)Nc1cccc(CO)c1 37975001 166771407 /nfs/dbraw/zinc/77/14/07/166771407.db2.gz OXMAESUKCBCFLT-UHFFFAOYSA-N 0 0 179.219 1.527 50 0 in-vitro ADAARN CCC(=O)Nc1ccc2c(c1)OCO2 362195 166771637 /nfs/dbraw/zinc/77/16/37/166771637.db2.gz YYZAIRCRSGDQPV-UHFFFAOYSA-N 0 0 193.202 1.764 50 0 in-vitro ADAARN CCC(=O)Nc1ccc(OC)nc1 32958576 166771656 /nfs/dbraw/zinc/77/16/56/166771656.db2.gz QZSOJJORJCWQCL-UHFFFAOYSA-N 0 0 180.207 1.439 50 0 ADAARN CCC(=O)Oc1c(C)occc1=O 2384606 166772827 /nfs/dbraw/zinc/77/28/27/166772827.db2.gz NBKYPRRBTKRGLE-UHFFFAOYSA-N 0 0 182.175 1.264 50 0 endogenous,in-man ADAARN CCC(=O)[C@H](C(=O)OC)C(C)C 43502555 166773056 /nfs/dbraw/zinc/77/30/56/166773056.db2.gz RKCXVGAMCLHQOP-MRVPVSSYSA-N 0 0 172.224 1.411 50 0 in-vitro ADAARN CCC(=O)Oc1sc(N)nc1C 12358812 166774418 /nfs/dbraw/zinc/77/44/18/166774418.db2.gz MDLLJERWTRIZAK-UHFFFAOYSA-N 0 0 186.236 1.349 50 0 ADAARN CCC(=O)c1c(N)cc(C)oc1=O 1430484 166775051 /nfs/dbraw/zinc/77/50/51/166775051.db2.gz KFCSAISTELIOPX-UHFFFAOYSA-N 0 0 181.191 1.123 50 0 ADAARN CCC(=O)[C@H]1CCOC1 71790329 166775999 /nfs/dbraw/zinc/77/59/99/166775999.db2.gz YVODTXUQMATKMV-LURJTMIESA-N 0 0 128.171 1.002 50 0 in-vitro ADAARN CCC(=O)[C@H]1C[C@H]1C 83806794 166776603 /nfs/dbraw/zinc/77/66/03/166776603.db2.gz PXVFECJNBXXKBM-RITPCOANSA-N 0 0 112.172 1.622 50 0 ADAARN CCC(=O)c1ccc[nH]1 1574407 166776652 /nfs/dbraw/zinc/77/66/52/166776652.db2.gz AEJPPSRYXGEVDT-UHFFFAOYSA-N 0 0 123.155 1.607 50 0 endogenous,in-man ADAARN CCC(=O)c1c[nH]cn1 104583159 166776723 /nfs/dbraw/zinc/77/67/23/166776723.db2.gz KLQYXTXNODUHGR-UHFFFAOYSA-N 0 0 124.143 1.002 50 0 ADAARN CCC(=O)c1ccc(N)cc1 1666631 166776766 /nfs/dbraw/zinc/77/67/66/166776766.db2.gz FSWXOANXOQPCFF-UHFFFAOYSA-N 0 0 149.193 1.862 50 0 in-vitro ADAARN CCC(=O)[C@]1(CC)CCCO1 43762878 166776948 /nfs/dbraw/zinc/77/69/48/166776948.db2.gz SNNDUQWNZWKONI-VIFPVBQESA-N 0 0 156.225 1.925 50 0 ADAARN CCC(=O)c1ccccc1O 391093 166778269 /nfs/dbraw/zinc/77/82/69/166778269.db2.gz KDUWXMIHHIVXER-UHFFFAOYSA-N 0 0 150.177 1.985 50 0 in-vitro ADAARN CCC(=O)c1nccs1 2020149 166778282 /nfs/dbraw/zinc/77/82/82/166778282.db2.gz TYRAENAWSLPSLW-UHFFFAOYSA-N 0 0 141.195 1.736 50 0 endogenous,in-man ADAARN CCC(=O)c1ncccn1 37464315 166778389 /nfs/dbraw/zinc/77/83/89/166778389.db2.gz QDRHBSOSIPLHIU-UHFFFAOYSA-N 0 0 136.154 1.069 50 0 in-vitro ADAARN CCC(=O)c1cccnc1 1995302 166778409 /nfs/dbraw/zinc/77/84/09/166778409.db2.gz VDNKJMUNLKAGAM-UHFFFAOYSA-N 0 0 135.166 1.674 50 0 in-vitro ADAARN CCC(=O)c1ccncc1 1663885 166779723 /nfs/dbraw/zinc/77/97/23/166779723.db2.gz AFHFHXVRHACYSR-UHFFFAOYSA-N 0 0 135.166 1.674 50 0 in-vitro ADAARN CCC(=O)c1cncnc1 52886697 166779847 /nfs/dbraw/zinc/77/98/47/166779847.db2.gz CKEDKCUEBHHQII-UHFFFAOYSA-N 0 0 136.154 1.069 50 0 ADAARN CCC(C)(C)OC 1850912 166782767 /nfs/dbraw/zinc/78/27/67/166782767.db2.gz HVZJRWJGKQPSFL-UHFFFAOYSA-N 0 0 102.177 1.821 50 0 ADAARN CCC(C)(C)O 1481970 166783726 /nfs/dbraw/zinc/78/37/26/166783726.db2.gz MSXVEPNJUHWQHW-UHFFFAOYSA-N 0 0 88.150 1.167 50 0 endogenous,world ADAARN CCC(C)(OC)OC 5818974 166785607 /nfs/dbraw/zinc/78/56/07/166785607.db2.gz OXQHJIGWZNIQDS-UHFFFAOYSA-N 0 0 118.176 1.405 50 0 in-vitro ADAARN CCC(C)(C)c1cc(N)n(CCO)n1 54403350 166787226 /nfs/dbraw/zinc/78/72/26/166787226.db2.gz QSQPZRMJIZRCJR-UHFFFAOYSA-N 0 0 197.282 1.145 50 0 in-vitro ADAARN CCC(C)(O)CC 1701824 166787725 /nfs/dbraw/zinc/78/77/25/166787725.db2.gz FRDAATYAJDYRNW-UHFFFAOYSA-N 0 0 102.177 1.557 50 0 ADAARN CCC(CC)NC(N)=S 34971890 166796311 /nfs/dbraw/zinc/79/63/11/166796311.db2.gz XHYQVOGCMGVXLB-UHFFFAOYSA-N 0 0 146.259 1.008 50 0 in-vitro ADAARN CCC(CC)c1nccc(=O)[nH]1 51690381 166800072 /nfs/dbraw/zinc/80/00/72/166800072.db2.gz BAGZEIPKWBIVRN-UHFFFAOYSA-N 0 0 166.224 1.674 50 0 ADAARN CCC(CC)[C@@H]1OC(=O)[C@H](C)O1 394234 166800950 /nfs/dbraw/zinc/80/09/50/166800950.db2.gz SLUHYAVYJOYFIV-RCOVLWMOSA-N 0 0 172.224 1.711 50 0 ADAARN CCC(F)(F)CC(=O)OC 95147707 166801142 /nfs/dbraw/zinc/80/11/42/166801142.db2.gz KYZPTYKWCVHPIR-UHFFFAOYSA-N 0 0 152.140 1.595 50 0 ADAARN CCC(CC)[C@H](C)O 2164114 166801163 /nfs/dbraw/zinc/80/11/63/166801163.db2.gz NEHRITNOSGFGGS-LURJTMIESA-N 0 0 116.204 1.803 50 0 ADAARN CCC(CC)[C@@H]1OC(=O)[C@@H](C)O1 394236 166801464 /nfs/dbraw/zinc/80/14/64/166801464.db2.gz SLUHYAVYJOYFIV-MUWHJKNJSA-N 0 0 172.224 1.711 50 0 ADAARN CCC(F)(CC)C(=O)OC 252479383 166801518 /nfs/dbraw/zinc/80/15/18/166801518.db2.gz BDYQZQAUYXYCJC-UHFFFAOYSA-N 0 0 148.177 1.688 50 0 ADAARN CCC(CC)[C@H]1OC(=O)[C@H](C)O1 394235 166801621 /nfs/dbraw/zinc/80/16/21/166801621.db2.gz SLUHYAVYJOYFIV-IMTBSYHQSA-N 0 0 172.224 1.711 50 0 ADAARN CCC(O)(C1CC1)C1CC1 44713463 166803375 /nfs/dbraw/zinc/80/33/75/166803375.db2.gz HNYGTVORZJCAIQ-UHFFFAOYSA-N 0 0 140.226 1.948 50 0 in-vitro ADAARN CCC(O)(CC)[C@@H]1CCOC1 68576733 166803499 /nfs/dbraw/zinc/80/34/99/166803499.db2.gz INPOKKSGYSVTKC-MRVPVSSYSA-N 0 0 158.241 1.574 50 0 in-vitro ADAARN CCC1(CC)CNC(=O)C1 47218696 166804316 /nfs/dbraw/zinc/80/43/16/166804316.db2.gz ILEMADCQUAAWKD-UHFFFAOYSA-N 0 0 141.214 1.313 50 0 ADAARN CCC1(C)OCCO1 389624 166804417 /nfs/dbraw/zinc/80/44/17/166804417.db2.gz UPZFLZYXYGBAPL-UHFFFAOYSA-N 0 0 116.160 1.159 50 0 ADAARN CCC1(CC)C(=O)C[C@@H]1OC 78210702 166805129 /nfs/dbraw/zinc/80/51/29/166805129.db2.gz ZKVKBFLJQRIBKD-QMMMGPOBSA-N 0 0 156.225 1.781 50 0 in-vitro ADAARN CCC1(CC)COC(=O)OC1 398884 166805263 /nfs/dbraw/zinc/80/52/63/166805263.db2.gz JJCRWNPMISIXJF-UHFFFAOYSA-N 0 0 158.197 1.960 50 0 ADAARN CCC1(CC)CCNC1=O 13755863 166806034 /nfs/dbraw/zinc/80/60/34/166806034.db2.gz WYPUMACPRYGQOM-UHFFFAOYSA-N 0 0 141.214 1.313 50 0 ADAARN CCC1(CC)COCCO1 59849093 166806314 /nfs/dbraw/zinc/80/63/14/166806314.db2.gz ONNDGYXYNGPSJT-UHFFFAOYSA-N 0 0 144.214 1.592 50 0 ADAARN CCC1(CC)[C@H](O)C[C@H]1OC 78210726 166807615 /nfs/dbraw/zinc/80/76/15/166807615.db2.gz WYWRFMVMTHVBHL-HTQZYQBOSA-N 0 0 158.241 1.572 50 0 in-vitro ADAARN CCC1=NC(C)(C)CO1 156967 166810001 /nfs/dbraw/zinc/81/00/01/166810001.db2.gz FGURMUFTHTVTAL-UHFFFAOYSA-N 0 0 127.187 1.604 50 0 ADAARN CCC12COP(OC1)OC2 404665 166810986 /nfs/dbraw/zinc/81/09/86/166810986.db2.gz QRUSNTDXJQBKBI-UHFFFAOYSA-N 0 0 162.125 1.687 50 0 ADAARN CCC1=NO[C@](O)(CC)C12CC2 13625051 166811243 /nfs/dbraw/zinc/81/12/43/166811243.db2.gz DAOAOVXVNGUXPJ-SECBINFHSA-N 0 0 169.224 1.661 50 0 ADAARN CCC12COP(=O)(OC1)OC2 1698775 166811568 /nfs/dbraw/zinc/81/15/68/166811568.db2.gz BYEFHDZWRALTEN-UHFFFAOYSA-N 0 0 178.124 1.568 50 0 ADAARN CCCC(=O)CCC(=O)OCC 2379060 166817965 /nfs/dbraw/zinc/81/79/65/166817965.db2.gz UEHFASAMWCNVSV-UHFFFAOYSA-N 0 0 172.224 1.699 50 0 ADAARN CCCC(=O)C(F)(F)F 1675527 166819067 /nfs/dbraw/zinc/81/90/67/166819067.db2.gz NOKZRKZHFDRIOJ-UHFFFAOYSA-N 0 0 140.104 1.918 50 0 ADAARN CCCC(=O)N1CCCCC1 1732507 166820327 /nfs/dbraw/zinc/82/03/27/166820327.db2.gz QANVSPFERJBPTO-UHFFFAOYSA-N 0 0 155.241 1.799 50 0 ADAARN CCCC(=O)N1CCSCC1 281151 166821671 /nfs/dbraw/zinc/82/16/71/166821671.db2.gz QFUYORFZQGDIGS-UHFFFAOYSA-N 0 0 173.281 1.362 50 0 ADAARN CCCC(=O)N1C[C@H](C)O[C@@H](C)C1 5217932 166830345 /nfs/dbraw/zinc/83/03/45/166830345.db2.gz LCNITFANPAPNTA-IUCAKERBSA-N 0 0 185.267 1.422 50 0 ADAARN CCCC(=O)NCc1csc(C)n1 21785868 166830712 /nfs/dbraw/zinc/83/07/12/166830712.db2.gz ILQGXBJXMIJLHR-UHFFFAOYSA-N 0 0 198.291 1.868 50 0 ADAARN CCCC(=O)NCCSC 2895842 166831119 /nfs/dbraw/zinc/83/11/19/166831119.db2.gz MYJXBKVCWDIDEY-UHFFFAOYSA-N 0 0 161.270 1.266 50 0 ADAARN CCCC(=O)C1=C(O)CCC1 37634069 166831760 /nfs/dbraw/zinc/83/17/60/166831760.db2.gz QNGOSLIZDOFFED-SSDOTTSWSA-N 0 0 154.209 1.725 50 0 ADAARN CCCC(=O)Nc1c(C)n[nH]c1C 177097 166832065 /nfs/dbraw/zinc/83/20/65/166832065.db2.gz YCTQOGOFEYWARP-UHFFFAOYSA-N 0 0 181.239 1.765 50 0 ADAARN CCCC(=O)[C@@H](CC)C(=O)OC 5819660 166832088 /nfs/dbraw/zinc/83/20/88/166832088.db2.gz BCOAUCOBZITYQI-SSDOTTSWSA-N 0 0 172.224 1.555 50 0 ADAARN CCCC(=O)[C@@H](C)C(=O)OC 43502607 166832276 /nfs/dbraw/zinc/83/22/76/166832276.db2.gz WSHHRAFOJRISDH-ZCFIWIBFSA-N 0 0 158.197 1.165 50 0 ADAARN CCCC(=O)OCCCC(C)=O 3668826 166832505 /nfs/dbraw/zinc/83/25/05/166832505.db2.gz VSSOMYASXMOOHB-UHFFFAOYSA-N 0 0 172.224 1.699 50 0 ADAARN CCCC(=O)[C@H](C)C(=O)OCC 2011552 166832622 /nfs/dbraw/zinc/83/26/22/166832622.db2.gz ZHDUQUQKEAZVPG-ZETCQYMHSA-N 0 0 172.224 1.555 50 0 in-vitro ADAARN CCCC(=O)C1=C(O)CCC1 37634067 166833151 /nfs/dbraw/zinc/83/31/51/166833151.db2.gz QNGOSLIZDOFFED-ZETCQYMHSA-N 0 0 154.209 1.725 50 0 ADAARN CCCC(=O)[C@H](O)CCC 1576855 166833788 /nfs/dbraw/zinc/83/37/88/166833788.db2.gz BVEYJWQCMOVMAR-SSDOTTSWSA-N 0 0 144.214 1.517 50 0 endogenous,in-man ADAARN CCCC(C)(C)O 1648167 166834297 /nfs/dbraw/zinc/83/42/97/166834297.db2.gz WFRBDWRZVBPBDO-UHFFFAOYSA-N 0 0 102.177 1.557 50 0 ADAARN CCCC(CCC)S(N)(=O)=O 50350233 166834355 /nfs/dbraw/zinc/83/43/55/166834355.db2.gz DDISBAPURLOUNP-UHFFFAOYSA-N 0 0 179.285 1.244 50 0 ADAARN CCCC(=S)OC 5225878 166834364 /nfs/dbraw/zinc/83/43/64/166834364.db2.gz WRSAYLZFQLMHKQ-UHFFFAOYSA-N 0 0 118.201 1.760 50 0 ADAARN CCCC(C)(C)CO 1691292 166835082 /nfs/dbraw/zinc/83/50/82/166835082.db2.gz QTOMCRXZFDHJOL-UHFFFAOYSA-N 0 0 116.204 1.805 50 0 ADAARN CCCC(OC)OC 5819732 166836669 /nfs/dbraw/zinc/83/66/69/166836669.db2.gz DZKUKLGGGNLHNY-UHFFFAOYSA-N 0 0 118.176 1.405 50 0 in-vitro ADAARN CCCC(O)CCC 1648182 166838235 /nfs/dbraw/zinc/83/82/35/166838235.db2.gz YVBCULSIZWMTFY-UHFFFAOYSA-N 0 0 116.204 1.948 50 0 biogenic,in-vitro ADAARN CCCC1(C(=O)OC)CC1 39087409 166838468 /nfs/dbraw/zinc/83/84/68/166838468.db2.gz SECOYFKWXVXXPF-UHFFFAOYSA-N 0 0 142.198 1.740 50 0 ADAARN CCCC=C(C(=O)OC)C(=O)OC 2835845 166840972 /nfs/dbraw/zinc/84/09/72/166840972.db2.gz GWXKCEDJZQBQQY-UHFFFAOYSA-N 0 0 186.207 1.059 50 0 ADAARN CCCCC(=O)N(C)C 2168747 166841589 /nfs/dbraw/zinc/84/15/89/166841589.db2.gz BNODIVYXTGTUPS-UHFFFAOYSA-N 0 0 129.203 1.265 50 0 ADAARN CCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 1733455 166842038 /nfs/dbraw/zinc/84/20/38/166842038.db2.gz DEZBVYKDIIJFKN-NXEZZACHSA-N 0 0 199.294 1.812 50 0 ADAARN CCCCC(=O)C=C(C)O 4552334 166842156 /nfs/dbraw/zinc/84/21/56/166842156.db2.gz GJYXGIIWJFZCLN-UHFFFAOYSA-N 0 0 142.198 1.725 50 0 in-vitro ADAARN CCCCC(=O)CC1OCCO1 85652275 166843129 /nfs/dbraw/zinc/84/31/29/166843129.db2.gz YXAFRULUCJWJQU-UHFFFAOYSA-N 0 0 172.224 1.509 50 0 ADAARN CCCCC(=O)[C@H](C)C(=O)OC 86323362 166844791 /nfs/dbraw/zinc/84/47/91/166844791.db2.gz PMYHSLZZCNJJOC-ZETCQYMHSA-N 0 0 172.224 1.555 50 0 in-vitro ADAARN CCCCC(=O)Nc1nnc(C)s1 2048807 166845343 /nfs/dbraw/zinc/84/53/43/166845343.db2.gz WBARGUKCYZWRGM-UHFFFAOYSA-N 0 0 199.279 1.975 50 0 ADAARN CCCCC(F)(F)C(=O)OC 31176422 166845903 /nfs/dbraw/zinc/84/59/03/166845903.db2.gz IFDDCHNVOYMLOZ-UHFFFAOYSA-N 0 0 166.167 1.985 50 0 ADAARN CCCCCC(N)=S 19277392 166848817 /nfs/dbraw/zinc/84/88/17/166848817.db2.gz SDELOLXCTBXEAW-UHFFFAOYSA-N 0 0 131.244 1.853 50 0 in-vitro ADAARN CCCCCCNC(=O)NC 1738720 166852541 /nfs/dbraw/zinc/85/25/41/166852541.db2.gz XQGJMFADIWWUSH-UHFFFAOYSA-N 0 0 158.245 1.496 50 0 ADAARN CCCCCC[C@@H](C)NN 19168143 166854167 /nfs/dbraw/zinc/85/41/67/166854167.db2.gz FODQIVGFADUBKE-MRVPVSSYSA-N 0 0 144.262 1.809 50 0 in-man ADAARN CCCCCCOCCO 2041054 166855802 /nfs/dbraw/zinc/85/58/02/166855802.db2.gz UPGSWASWQBLSKZ-UHFFFAOYSA-N 0 0 146.230 1.576 50 0 in-vitro ADAARN CCCCCC[C@H]([NH3+])C(=O)[O-] 1570971 166856483 /nfs/dbraw/zinc/85/64/83/166856483.db2.gz AKVBCGQVQXPRLD-ZETCQYMHSA-N 0 0 159.229 1.369 50 0 endogenous,in-man ADAARN CCCCCC[C@@]1(C(=O)OC)CO1 26281254 166856823 /nfs/dbraw/zinc/85/68/23/166856823.db2.gz SDWMEAGXTCTSBU-JTQLQIEISA-N 0 0 186.251 1.899 50 0 in-vitro ADAARN CCCCCC[C@@](C)([NH3+])C(=O)[O-] 2048392 166856828 /nfs/dbraw/zinc/85/68/28/166856828.db2.gz ZVGFZQSYGLIZHE-SECBINFHSA-N 0 0 173.256 1.759 50 0 in-vitro ADAARN CCCCCC[C@H]([NH3+])CC(=O)[O-] 2839276 166857532 /nfs/dbraw/zinc/85/75/32/166857532.db2.gz JSJXIPXCQNHXJA-QMMMGPOBSA-N 0 0 173.256 1.759 50 0 ADAARN CCCCCC[C@@H]1CC(=O)NC(=O)N1 4124589 166858102 /nfs/dbraw/zinc/85/81/02/166858102.db2.gz DLIWSMITPYTIOP-MRVPVSSYSA-N 0 0 198.266 1.555 50 0 ADAARN CCCCCC[C@]1(C(=O)OC)CO1 26281261 166860232 /nfs/dbraw/zinc/86/02/32/166860232.db2.gz SDWMEAGXTCTSBU-SNVBAGLBSA-N 0 0 186.251 1.899 50 0 in-vitro ADAARN CCCCCNC(=O)c1cnccn1 2772551 166861819 /nfs/dbraw/zinc/86/18/19/166861819.db2.gz VNZPUJQTBHDKFD-UHFFFAOYSA-N 0 0 193.250 1.397 50 0 ADAARN CCCCCNC(=O)n1ccnc1 32628537 166864220 /nfs/dbraw/zinc/86/42/20/166864220.db2.gz MOEGSHGOAYPMPB-UHFFFAOYSA-N 0 0 181.239 1.631 50 0 ADAARN CCCCCNc1[nH]c(=O)nnc1C 1810497 166868241 /nfs/dbraw/zinc/86/82/41/166868241.db2.gz DTWHVTUYTYWUKZ-UHFFFAOYSA-N 0 0 196.254 1.075 50 0 ADAARN CCCCCOCCO 2555267 166869433 /nfs/dbraw/zinc/86/94/33/166869433.db2.gz QVQDALFNSIKMBH-UHFFFAOYSA-N 0 0 132.203 1.186 50 0 ADAARN CCCCCSc1nc(N)n[nH]1 2241155 166872136 /nfs/dbraw/zinc/87/21/36/166872136.db2.gz OJPAOXDEZGVRKF-UHFFFAOYSA-N 0 0 186.284 1.669 50 0 ADAARN CCCCC[C@H](N)C(=O)OC 34260375 166875288 /nfs/dbraw/zinc/87/52/88/166875288.db2.gz NXLWJLAACOWDMK-ZETCQYMHSA-N 0 0 159.229 1.067 50 0 in-vitro ADAARN CCCCC[C@H](C)n1[nH]c(=O)cc1N 2604582 166875514 /nfs/dbraw/zinc/87/55/14/166875514.db2.gz FNVKNQYEKMQPPY-QMMMGPOBSA-N 0 0 197.282 1.900 50 0 ADAARN CCCCCc1nnc(N)s1 1870940 166877786 /nfs/dbraw/zinc/87/77/86/166877786.db2.gz ZTUVGDVRIPDQSI-UHFFFAOYSA-N 0 0 171.269 1.853 50 0 in-vitro ADAARN CCCCCn1c(C)cc(=O)[nH]c1=O 3165561 166878154 /nfs/dbraw/zinc/87/81/54/166878154.db2.gz QYRTYPWIDSDWEW-UHFFFAOYSA-N 0 0 196.250 1.035 50 0 ADAARN CCCCCc1nc(N)n[nH]1 3723192 166879238 /nfs/dbraw/zinc/87/92/38/166879238.db2.gz SJWBRHQDZKICLD-UHFFFAOYSA-N 0 0 154.217 1.120 50 0 ADAARN CCCCF 2038676 166879502 /nfs/dbraw/zinc/87/95/02/166879502.db2.gz FCBJLBCGHCTPAQ-UHFFFAOYSA-N 0 0 76.114 1.756 50 0 ADAARN CCCCN1C(=O)C(C)=C(C)[C@H]1O 13896059 166889804 /nfs/dbraw/zinc/88/98/04/166889804.db2.gz GWDXJMVQRIZMFM-SECBINFHSA-N 0 0 183.251 1.284 50 0 ADAARN CCCCNC(=O)Nc1cc(C)on1 2668869 166895090 /nfs/dbraw/zinc/89/50/90/166895090.db2.gz GHAYSGRDULBOCD-UHFFFAOYSA-N 0 0 197.238 1.905 50 0 ADAARN CCCCNC(=O)c1ccc(=O)oc1 35170217 166895576 /nfs/dbraw/zinc/89/55/76/166895576.db2.gz XHJKIVZVFNFYES-UHFFFAOYSA-N 0 0 195.218 1.170 50 0 ADAARN CCCCNC(=O)N(C)C 2584524 166895694 /nfs/dbraw/zinc/89/56/94/166895694.db2.gz XJQKHXXRLQIHMS-UHFFFAOYSA-N 0 0 144.218 1.058 50 0 in-vitro ADAARN CCCCNC(=O)c1ccc(N)cn1 83982714 166896834 /nfs/dbraw/zinc/89/68/34/166896834.db2.gz NDJFNINTLPVGRV-UHFFFAOYSA-N 0 0 193.250 1.194 50 0 in-vitro ADAARN CCCCOC(=O)C1=C(O)CCC1 2044192 166905017 /nfs/dbraw/zinc/90/50/17/166905017.db2.gz QYSLBQOEWQZYPF-QMMMGPOBSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN CCCCOC(=O)[C@H]1CC1(F)F 4290576 166905330 /nfs/dbraw/zinc/90/53/30/166905330.db2.gz JHIWVOJDXOSYLW-ZCFIWIBFSA-N 0 0 178.178 1.985 50 0 in-vitro ADAARN CCCCOCCOCCOC 5514153 166907901 /nfs/dbraw/zinc/90/79/01/166907901.db2.gz HYLLZXPMJRMUHH-UHFFFAOYSA-N 0 0 176.256 1.466 50 0 ADAARN CCCCO[C@@H](C)CO[C@H](C)CO 2564427 166908528 /nfs/dbraw/zinc/90/85/28/166908528.db2.gz WMDZKDKPYCNCDZ-ZJUUUORDSA-N 0 0 190.283 1.589 50 0 ADAARN CCCCOc1ccc(C(N)=O)cc1 2512509 166908870 /nfs/dbraw/zinc/90/88/70/166908870.db2.gz FGVYXJOVJVWXQQ-UHFFFAOYSA-N 0 0 193.246 1.964 50 0 in-vitro ADAARN CCCCOc1cccc(C(N)=O)c1 8565318 166909451 /nfs/dbraw/zinc/90/94/51/166909451.db2.gz DSCIKRRACNLYCA-UHFFFAOYSA-N 0 0 193.246 1.964 50 0 ADAARN CCCCOc1ccccc1C(N)=O 2001174 166910118 /nfs/dbraw/zinc/91/01/18/166910118.db2.gz VPTQXJGFCHOGAN-UHFFFAOYSA-N 0 0 193.246 1.964 50 0 ADAARN CCCCSCCO 1640796 166911861 /nfs/dbraw/zinc/91/18/61/166911861.db2.gz ARRJJHJQSNPJFV-UHFFFAOYSA-N 0 0 134.244 1.512 50 0 ADAARN CCCCSCC[C@@H]([NH3+])C(=O)[O-] 4262113 166911930 /nfs/dbraw/zinc/91/19/30/166911930.db2.gz LAXXPOJCFVMVAX-SSDOTTSWSA-N 0 0 191.296 1.322 50 0 in-vitro ADAARN CCCCSc1nc[nH]n1 5597332 166912172 /nfs/dbraw/zinc/91/21/72/166912172.db2.gz FFENFALNXCQJAW-UHFFFAOYSA-N 0 0 157.242 1.697 50 0 ADAARN CCCCSC[C@@H](O)COCC 2875090 166913378 /nfs/dbraw/zinc/91/33/78/166913378.db2.gz JJFVINIJIFAVCI-VIFPVBQESA-N 0 0 192.324 1.917 50 0 ADAARN CCCC[C@H](CC)C(N)=O 2038048 166924153 /nfs/dbraw/zinc/92/41/53/166924153.db2.gz GMORVOQOIHISPT-ZETCQYMHSA-N 0 0 143.230 1.688 50 0 in-vitro ADAARN CCCC[C@H](NC(C)=O)C(C)=O 39258800 166926070 /nfs/dbraw/zinc/92/60/70/166926070.db2.gz CCAFDOQZXNRZPT-VIFPVBQESA-N 0 0 171.240 1.270 50 0 ADAARN CCCC[C@H]([NH3+])CCC(=O)[O-] 2896156 166926100 /nfs/dbraw/zinc/92/61/00/166926100.db2.gz BHHSNENRHJXQQX-ZETCQYMHSA-N 0 0 159.229 1.369 50 0 ADAARN CCCC[C@H](O)c1ccc[n+]([O-])c1 1574023 166929752 /nfs/dbraw/zinc/92/97/52/166929752.db2.gz JCYIJJNVIISDIF-JTQLQIEISA-N 0 0 181.235 1.544 50 0 ADAARN CCCC[S@@](=O)CCCCCO 35326171 166930802 /nfs/dbraw/zinc/93/08/02/166930802.db2.gz LLMNBGGBYHAMMF-LBPRGKRZSA-N 0 0 192.324 1.698 50 0 ADAARN CCCCc1cnc(N)nc1 25491146 166932834 /nfs/dbraw/zinc/93/28/34/166932834.db2.gz PEGFTXKDCHKJCQ-UHFFFAOYSA-N 0 0 151.213 1.401 50 0 in-vitro ADAARN CCCCc1nc(Cl)c(CO)[nH]1 4692810 166933081 /nfs/dbraw/zinc/93/30/81/166933081.db2.gz DXSZKDOOHOBZMT-UHFFFAOYSA-N 0 0 188.658 1.898 50 0 in-vitro ADAARN CCCCc1cccnn1 59026532 166933142 /nfs/dbraw/zinc/93/31/42/166933142.db2.gz XHQORXRKXJXPBL-UHFFFAOYSA-N 0 0 136.198 1.819 50 0 in-vitro ADAARN CCCCn1cc(C=O)c(C)n1 4907120 166934462 /nfs/dbraw/zinc/93/44/62/166934462.db2.gz LLKWRJLYBFSPEL-UHFFFAOYSA-N 0 0 166.224 1.804 50 0 ADAARN CCCCn1ccc(C(=O)OC)n1 12395918 166934624 /nfs/dbraw/zinc/93/46/24/166934624.db2.gz UDDDGXRBZSCGAY-UHFFFAOYSA-N 0 0 182.223 1.470 50 0 ADAARN CCCCn1cccn1 5832565 166935361 /nfs/dbraw/zinc/93/53/61/166935361.db2.gz FMPJPCHSXGNEMD-UHFFFAOYSA-N 0 0 124.187 1.683 50 0 in-vitro ADAARN CCCF 2040581 166935732 /nfs/dbraw/zinc/93/57/32/166935732.db2.gz JRHNUZCXXOTJCA-UHFFFAOYSA-N 0 0 62.087 1.366 50 0 ADAARN CCCCn1nccc1C(=O)OC 12395916 166936081 /nfs/dbraw/zinc/93/60/81/166936081.db2.gz MKJDTUWJSLHYES-UHFFFAOYSA-N 0 0 182.223 1.470 50 0 ADAARN CCC[NH+](CCC)CCCC(=O)[O-] 11955526 166955060 /nfs/dbraw/zinc/95/50/60/166955060.db2.gz KFIQIGCCTMBCOH-UHFFFAOYSA-N 0 0 187.283 1.973 50 0 in-vitro ADAARN CCC[NH+](CCC)[C@@H](C)CC(=O)[O-] 35751740 166956289 /nfs/dbraw/zinc/95/62/89/166956289.db2.gz GRFULYBGUGEPNX-VIFPVBQESA-N 0 0 187.283 1.972 50 0 ADAARN CCCN1C(=O)C(=O)c2ccccc21 1914800 166957207 /nfs/dbraw/zinc/95/72/07/166957207.db2.gz SSUNBCWMOHUMAX-UHFFFAOYSA-N 0 0 189.214 1.626 50 0 in-vitro ADAARN CCCN1CCCC1=O 16698313 166961177 /nfs/dbraw/zinc/96/11/77/166961177.db2.gz DCALJVULAGICIX-UHFFFAOYSA-N 0 0 127.187 1.019 50 0 in-vitro ADAARN CCC[N@@H+]1CCCC[C@@H]1C(=O)[O-] 21952186 166962956 /nfs/dbraw/zinc/96/29/56/166962956.db2.gz LHQWZZQCEJHGMZ-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN CCCN1C(=O)c2ccccc2[C@H]1O 4616603 166964110 /nfs/dbraw/zinc/96/41/10/166964110.db2.gz IRTFQHFOWRLQEI-SNVBAGLBSA-N 0 0 191.230 1.543 50 0 ADAARN CCCNC(=O)C1CCCC1 5468538 166977125 /nfs/dbraw/zinc/97/71/25/166977125.db2.gz SDYXKSIXQDVNFR-UHFFFAOYSA-N 0 0 155.241 1.703 50 0 ADAARN CCCNC(=O)CCC 1634042 166977945 /nfs/dbraw/zinc/97/79/45/166977945.db2.gz TUDFZSGUEDLTJC-UHFFFAOYSA-N 0 0 129.203 1.313 50 0 ADAARN CCCNC(=O)Cc1cccc(N)c1 20155008 166978801 /nfs/dbraw/zinc/97/88/01/166978801.db2.gz SLWQDMOTVOFGSG-UHFFFAOYSA-N 0 0 192.262 1.338 50 0 ADAARN CCCNC(=O)Nc1ccc(C)cn1 16957833 166979076 /nfs/dbraw/zinc/97/90/76/166979076.db2.gz VXPNBNQRRCJPQX-UHFFFAOYSA-N 0 0 193.250 1.922 50 0 ADAARN CCCNC(=O)NCCC 1845933 166979125 /nfs/dbraw/zinc/97/91/25/166979125.db2.gz AWHORBWDEKTQAX-UHFFFAOYSA-N 0 0 144.218 1.106 50 0 in-vitro ADAARN CCCNC(=O)c1occc1C 12552900 166981707 /nfs/dbraw/zinc/98/17/07/166981707.db2.gz XUCRFPTYZRDMTD-UHFFFAOYSA-N 0 0 167.208 1.728 50 0 ADAARN CCCNC(=O)c1ccc(N)cc1 1762230 166981749 /nfs/dbraw/zinc/98/17/49/166981749.db2.gz MPSUFQMXTCIJCF-UHFFFAOYSA-N 0 0 178.235 1.409 50 0 in-vitro ADAARN CCCNC(=O)c1cc(C2CC2)n[nH]1 71328480 166981907 /nfs/dbraw/zinc/98/19/07/166981907.db2.gz LTOFWPUSYCQBGS-UHFFFAOYSA-N 0 0 193.250 1.427 50 0 ADAARN CCCNC(=O)c1ccco1 5430998 166981969 /nfs/dbraw/zinc/98/19/69/166981969.db2.gz CGOIKKOEFBUPMP-UHFFFAOYSA-N 0 0 153.181 1.419 50 0 ADAARN CCCNC(=O)c1ccc(OC)cc1 1596282 166982479 /nfs/dbraw/zinc/98/24/79/166982479.db2.gz DCTXOCAIFUZKRH-UHFFFAOYSA-N 0 0 193.246 1.835 50 0 ADAARN CCCNC(=O)c1c(C)noc1C 13329829 166982984 /nfs/dbraw/zinc/98/29/84/166982984.db2.gz GUJGEKHMVZXVTI-UHFFFAOYSA-N 0 0 182.223 1.431 50 0 ADAARN CCCNC(=O)c1ccccn1 33028727 166982995 /nfs/dbraw/zinc/98/29/95/166982995.db2.gz ZKMAXNQPYAWJKG-UHFFFAOYSA-N 0 0 164.208 1.221 50 0 ADAARN CCCNC(=O)c1ccc(C)nc1 32895491 166983333 /nfs/dbraw/zinc/98/33/33/166983333.db2.gz QXPHVVHPNAHPGZ-UHFFFAOYSA-N 0 0 178.235 1.530 50 0 ADAARN CCCNC(=O)c1cccs1 5431001 166983588 /nfs/dbraw/zinc/98/35/88/166983588.db2.gz ZJJYCXCPUAOXFI-UHFFFAOYSA-N 0 0 169.249 1.888 50 0 ADAARN CCCNC(=O)[C@H]1C[C@@H]1C 70186788 166983649 /nfs/dbraw/zinc/98/36/49/166983649.db2.gz VRDNAEQRSULRGT-BQBZGAKWSA-N 0 0 141.214 1.169 50 0 ADAARN CCCNC(=O)c1ccc(C)c(N)c1 19092763 166983903 /nfs/dbraw/zinc/98/39/03/166983903.db2.gz WKCKYTBTONLULO-UHFFFAOYSA-N 0 0 192.262 1.717 50 0 ADAARN CCCNS(=O)(=O)c1ccccc1 2746518 166992975 /nfs/dbraw/zinc/99/29/75/166992975.db2.gz OKPTYPHVKNNPSG-UHFFFAOYSA-N 0 0 199.275 1.375 50 0 ADAARN CCC[NH2+][C@H](CC(C)C)C(=O)[O-] 37182768 167000144 /nfs/dbraw/zinc/00/01/44/167000144.db2.gz JTPOUDKPAGSBBA-MRVPVSSYSA-N 0 0 173.256 1.485 50 0 ADAARN CCCNc1ccc(Cl)nn1 15021430 167005193 /nfs/dbraw/zinc/00/51/93/167005193.db2.gz QXJWIXPQOHPVFC-UHFFFAOYSA-N 0 0 171.631 1.952 50 0 in-vitro ADAARN CCCNc1cc(Cl)ncn1 15021261 167005811 /nfs/dbraw/zinc/00/58/11/167005811.db2.gz XWORSYQRPFDXTA-UHFFFAOYSA-N 0 0 171.631 1.952 50 0 ADAARN CCCNc1cc(C(=O)[O-])cc[nH+]1 19844543 167005814 /nfs/dbraw/zinc/00/58/14/167005814.db2.gz PZWGBONJHOBLRM-UHFFFAOYSA-N 0 0 180.207 1.602 50 0 ADAARN CCCNc1cc(Cl)nc(N)n1 1669585 167006226 /nfs/dbraw/zinc/00/62/26/167006226.db2.gz CJLHKXMIVVKVIW-UHFFFAOYSA-N 0 0 186.646 1.534 50 0 ADAARN CCCNc1ccc(C(N)=O)cc1N 35330615 167006416 /nfs/dbraw/zinc/00/64/16/167006416.db2.gz BGGBNCIGGWWNLO-UHFFFAOYSA-N 0 0 193.250 1.190 50 0 ADAARN CCCNC1N=NC(=S)S1 4206935 167007580 /nfs/dbraw/zinc/00/75/80/167007580.db2.gz NJQJHXZXNVNCMI-UHFFFAOYSA-N 0 0 175.282 1.649 50 0 in-vitro ADAARN CCCNc1ncnc2nc[nH]c12 2719604 167007647 /nfs/dbraw/zinc/00/76/47/167007647.db2.gz CIAUYDNALIJKPK-UHFFFAOYSA-N 0 0 177.211 1.175 50 0 ADAARN CCCNc1ncnc2c1cnn2C 1680615 167007830 /nfs/dbraw/zinc/00/78/30/167007830.db2.gz JPVMCSXKFPMWDB-UHFFFAOYSA-N 0 0 191.238 1.185 50 0 ADAARN CCCNc1ncc(C=O)cn1 19091553 167008210 /nfs/dbraw/zinc/00/82/10/167008210.db2.gz CDTAUWPTFJUTKJ-UHFFFAOYSA-N 0 0 165.196 1.111 50 0 in-vitro ADAARN CCCNc1ncc(O)cn1 261494311 167008217 /nfs/dbraw/zinc/00/82/17/167008217.db2.gz USMCCQYAHOQNQT-UHFFFAOYSA-N 0 0 153.185 1.004 50 0 ADAARN CCCNc1ncc(Cl)cn1 168029528 167008280 /nfs/dbraw/zinc/00/82/80/167008280.db2.gz SZVFBKHADMTBQJ-UHFFFAOYSA-N 0 0 171.631 1.952 50 0 ADAARN CCCNc1nccc(OC)n1 40449139 167008303 /nfs/dbraw/zinc/00/83/03/167008303.db2.gz AWHGFNKCNQYTRY-UHFFFAOYSA-N 0 0 167.212 1.307 50 0 ADAARN CCCNn1c(C)n[nH]c1=S 12396540 167008370 /nfs/dbraw/zinc/00/83/70/167008370.db2.gz DBBFZDQQJDWSKD-UHFFFAOYSA-N 0 0 172.257 1.203 50 0 in-vitro ADAARN CCCNc1ncnc(Cl)c1N 4243246 167008431 /nfs/dbraw/zinc/00/84/31/167008431.db2.gz GYPKKOOUKYMZRZ-UHFFFAOYSA-N 0 0 186.646 1.534 50 0 in-vitro ADAARN CCCNc1[nH]c(=S)nnc1C 1907385 167008686 /nfs/dbraw/zinc/00/86/86/167008686.db2.gz ZKWNACLKHKGZAA-UHFFFAOYSA-N 0 0 184.268 1.665 50 0 ADAARN CCCNc1ncccc1N 20278608 167009174 /nfs/dbraw/zinc/00/91/74/167009174.db2.gz QLIOGACEAYALGF-UHFFFAOYSA-N 0 0 151.213 1.486 50 0 ADAARN CCCNc1ncnc2onc(C)c12 5951931 167009412 /nfs/dbraw/zinc/00/94/12/167009412.db2.gz KGKKPMDAMDPNJB-UHFFFAOYSA-N 0 0 192.222 1.748 50 0 ADAARN CCCNc1cncc(Cl)n1 15021634 167009618 /nfs/dbraw/zinc/00/96/18/167009618.db2.gz FTDDBUCCKNVIJZ-UHFFFAOYSA-N 0 0 171.631 1.952 50 0 in-vitro ADAARN CCCNc1cccnc1 19884493 167009633 /nfs/dbraw/zinc/00/96/33/167009633.db2.gz KUVIIDSVSSBWCW-UHFFFAOYSA-N 0 0 136.198 1.904 50 0 in-vitro ADAARN CCCOCC(=O)OC(C)C 37597665 167010399 /nfs/dbraw/zinc/01/03/99/167010399.db2.gz QCJFPGLROXMJDO-UHFFFAOYSA-N 0 0 160.213 1.365 50 0 ADAARN CCCOC(=O)c1ccco1 1668235 167010633 /nfs/dbraw/zinc/01/06/33/167010633.db2.gz HSCVIIISAAEVQT-UHFFFAOYSA-N 0 0 154.165 1.846 50 0 endogenous,in-man ADAARN CCCOC(=O)c1ccc(=O)oc1 2288901 167010690 /nfs/dbraw/zinc/01/06/90/167010690.db2.gz DLBGDAKARSJMGD-UHFFFAOYSA-N 0 0 182.175 1.207 50 0 ADAARN CCCOC(=O)[C@@H]1CCCCN1 97575274 167010898 /nfs/dbraw/zinc/01/08/98/167010898.db2.gz CGDLELKSYAEMLJ-QMMMGPOBSA-N 0 0 171.240 1.082 50 0 ADAARN CCCOC(=O)[C@@H](C)CC 5835459 167010924 /nfs/dbraw/zinc/01/09/24/167010924.db2.gz TZFQMSDUSOTCJC-ZETCQYMHSA-N 0 0 144.214 1.986 50 0 ADAARN CCCOC(=O)c1cccc(N)c1 34765662 167010976 /nfs/dbraw/zinc/01/09/76/167010976.db2.gz WPRQYDFLCDTFGC-UHFFFAOYSA-N 0 0 179.219 1.836 50 0 ADAARN CCCOC(=O)c1cn[nH]c1C 70705930 167011008 /nfs/dbraw/zinc/01/10/08/167011008.db2.gz KYSBRYHQVUUUJU-UHFFFAOYSA-N 0 0 168.196 1.285 50 0 ADAARN CCCOC(=O)c1ccc(N)cc1 1602736 167011119 /nfs/dbraw/zinc/01/11/19/167011119.db2.gz NBFQYHKHPBMJJV-UHFFFAOYSA-N 0 0 179.219 1.836 50 0 in-man ADAARN CCCOC(=O)[C@H](N)c1ccccc1 19503759 167011403 /nfs/dbraw/zinc/01/14/03/167011403.db2.gz OTVFBDVSAVOXGJ-SNVBAGLBSA-N 0 0 193.246 1.640 50 0 ADAARN CCCOC1CCC(=O)CC1 95930398 167011442 /nfs/dbraw/zinc/01/14/42/167011442.db2.gz XHLFNRDYLLAEEV-UHFFFAOYSA-N 0 0 156.225 1.925 50 0 in-vitro ADAARN CCCOC(=O)[C@@H](N)c1ccccc1 19503757 167011513 /nfs/dbraw/zinc/01/15/13/167011513.db2.gz OTVFBDVSAVOXGJ-JTQLQIEISA-N 0 0 193.246 1.640 50 0 ADAARN CCCOC(=O)c1ccc(O)cc1 1586788 167011960 /nfs/dbraw/zinc/01/19/60/167011960.db2.gz QELSKZZBTMNZEB-UHFFFAOYSA-N 0 0 180.203 1.959 50 0 endogenous,in-man ADAARN CCCOC(OCCC)N(C)C 20254915 167011974 /nfs/dbraw/zinc/01/19/74/167011974.db2.gz NSLGQFIDCADTAS-UHFFFAOYSA-N 0 0 175.272 1.685 50 0 in-vitro ADAARN CCCOC(=O)c1ccccc1O 1586489 167012013 /nfs/dbraw/zinc/01/20/13/167012013.db2.gz LZFIOSVZIQOVFW-UHFFFAOYSA-N 0 0 180.203 1.959 50 0 in-vitro ADAARN CCCOC(=O)[C@H]1CCCCN1 37025303 167012128 /nfs/dbraw/zinc/01/21/28/167012128.db2.gz CGDLELKSYAEMLJ-MRVPVSSYSA-N 0 0 171.240 1.082 50 0 ADAARN CCCOC(=O)c1cccnc1 1718837 167012150 /nfs/dbraw/zinc/01/21/50/167012150.db2.gz CLAOCVVWIKGTOP-UHFFFAOYSA-N 0 0 165.192 1.648 50 0 ADAARN CCCOC(=O)OCCC 1655732 167012239 /nfs/dbraw/zinc/01/22/39/167012239.db2.gz VUPKGFBOKBGHFZ-UHFFFAOYSA-N 0 0 146.186 1.960 50 0 ADAARN CCCOCC 2031623 167012492 /nfs/dbraw/zinc/01/24/92/167012492.db2.gz NVJUHMXYKCUMQA-UHFFFAOYSA-N 0 0 88.150 1.433 50 0 in-vitro ADAARN CCCOC(=O)c1cccc(O)c1 2573949 167012569 /nfs/dbraw/zinc/01/25/69/167012569.db2.gz HRBDVGXLWJJWGH-UHFFFAOYSA-N 0 0 180.203 1.959 50 0 ADAARN CCCOC(=O)c1ccccn1 6880602 167012590 /nfs/dbraw/zinc/01/25/90/167012590.db2.gz ZGFCDUKAUBQIBH-UHFFFAOYSA-N 0 0 165.192 1.648 50 0 ADAARN CCCOC(=O)OC 34278496 167012845 /nfs/dbraw/zinc/01/28/45/167012845.db2.gz KKQAVHGECIBFRQ-UHFFFAOYSA-N 0 0 118.132 1.179 50 0 in-vitro ADAARN CCCOC(=O)[C@H](C)CC 2575205 167012850 /nfs/dbraw/zinc/01/28/50/167012850.db2.gz TZFQMSDUSOTCJC-SSDOTTSWSA-N 0 0 144.214 1.986 50 0 ADAARN CCCOCCC 2041060 167013061 /nfs/dbraw/zinc/01/30/61/167013061.db2.gz POLCUAVZOMRGSN-UHFFFAOYSA-N 0 0 102.177 1.823 50 0 in-vitro ADAARN CCCOC[C@@H](C)OC(C)=O 3122392 167013865 /nfs/dbraw/zinc/01/38/65/167013865.db2.gz DMFAHCVITRDZQB-SSDOTTSWSA-N 0 0 160.213 1.365 50 0 ADAARN CCCOCNC(=O)c1cccnc1 1710108 167013897 /nfs/dbraw/zinc/01/38/97/167013897.db2.gz PETRNNRHLXLXBQ-UHFFFAOYSA-N 0 0 194.234 1.196 50 0 ADAARN CCCOCCCOCCCO 2564886 167014851 /nfs/dbraw/zinc/01/48/51/167014851.db2.gz YUTGRHOAEOCWTD-UHFFFAOYSA-N 0 0 176.256 1.202 50 0 ADAARN CCCO[C@@H](C)c1nnc(N)s1 64038007 167014969 /nfs/dbraw/zinc/01/49/69/167014969.db2.gz MTAVIBBZGKMHLR-YFKPBYRVSA-N 0 0 187.268 1.608 50 0 ADAARN CCCOCc1nnc(N)s1 64038005 167014978 /nfs/dbraw/zinc/01/49/78/167014978.db2.gz CQQHGFLOLXILBH-UHFFFAOYSA-N 0 0 173.241 1.047 50 0 in-vitro ADAARN CCCOC[C@H](C)OC(C)=O 3122393 167015084 /nfs/dbraw/zinc/01/50/84/167015084.db2.gz DMFAHCVITRDZQB-ZETCQYMHSA-N 0 0 160.213 1.365 50 0 ADAARN CCCOCCc1nnc(N)s1 4299035 167015381 /nfs/dbraw/zinc/01/53/81/167015381.db2.gz NYONJKZIQKEVTO-UHFFFAOYSA-N 0 0 187.268 1.089 50 0 ADAARN CCCO[C@H](C)c1nnc(N)s1 64038009 167017642 /nfs/dbraw/zinc/01/76/42/167017642.db2.gz MTAVIBBZGKMHLR-RXMQYKEDSA-N 0 0 187.268 1.608 50 0 ADAARN CCCOc1ccc(C(=O)CN)cc1 57218525 167018005 /nfs/dbraw/zinc/01/80/05/167018005.db2.gz TULXEKSOMKGJTK-UHFFFAOYSA-N 0 0 193.246 1.617 50 0 in-vitro ADAARN CCCOc1ccc(Cl)nn1 1673302 167018108 /nfs/dbraw/zinc/01/81/08/167018108.db2.gz HXOUDDFFQRLOMP-UHFFFAOYSA-N 0 0 172.615 1.919 50 0 in-vitro ADAARN CCCOc1ccc(O)c(F)n1 261493962 167018335 /nfs/dbraw/zinc/01/83/35/167018335.db2.gz MSXDZCYRYOTVAR-UHFFFAOYSA-N 0 0 171.171 1.715 50 0 ADAARN CCCOc1cc(O)ccc1N 82523820 167018393 /nfs/dbraw/zinc/01/83/93/167018393.db2.gz IXQKJALMCUIXGF-UHFFFAOYSA-N 0 0 167.208 1.763 50 0 in-vitro ADAARN CCCOc1ccc(CO)cc1 1599407 167018497 /nfs/dbraw/zinc/01/84/97/167018497.db2.gz BUJZENMUXBWWFE-UHFFFAOYSA-N 0 0 166.220 1.968 50 0 in-vitro ADAARN CCCOc1ccc(C(=O)NC)cc1 7649314 167018545 /nfs/dbraw/zinc/01/85/45/167018545.db2.gz FYYPZXSDIANGLR-UHFFFAOYSA-N 0 0 193.246 1.835 50 0 ADAARN CCCOc1ccc[nH]c1=O 36223283 167018554 /nfs/dbraw/zinc/01/85/54/167018554.db2.gz SKOWOPLMWYNEJP-UHFFFAOYSA-N 0 0 153.181 1.164 50 0 ADAARN CCCOc1ccc(C=O)cc1CO 19094366 167018566 /nfs/dbraw/zinc/01/85/66/167018566.db2.gz HLQBRHXEHNHRJT-UHFFFAOYSA-N 0 0 194.230 1.780 50 0 in-vitro ADAARN CCCOc1ccc(O)cn1 261493679 167018614 /nfs/dbraw/zinc/01/86/14/167018614.db2.gz GYIISTNRAAROPE-UHFFFAOYSA-N 0 0 153.181 1.576 50 0 ADAARN CCCOc1ccc(C(N)=O)cc1 2750932 167018961 /nfs/dbraw/zinc/01/89/61/167018961.db2.gz NEVCFCWHYUQWOH-UHFFFAOYSA-N 0 0 179.219 1.574 50 0 ADAARN CCCOc1cc[nH]c(=S)n1 6757486 167019090 /nfs/dbraw/zinc/01/90/90/167019090.db2.gz IIGQWYZJALFTJX-UHFFFAOYSA-N 0 0 170.237 1.928 50 0 ADAARN CCCOc1ccc(N)cc1N 2470140 167019112 /nfs/dbraw/zinc/01/91/12/167019112.db2.gz FJBQGRKYDQRFQC-UHFFFAOYSA-N 0 0 166.224 1.640 50 0 ADAARN CCCOc1ccc(O)c(C=O)c1 83815129 167019479 /nfs/dbraw/zinc/01/94/79/167019479.db2.gz AGQUDWHLJXZJFM-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 ADAARN CCCOc1cccc(C(N)=O)c1 20136266 167019535 /nfs/dbraw/zinc/01/95/35/167019535.db2.gz CGBSBLJPTFJTLZ-UHFFFAOYSA-N 0 0 179.219 1.574 50 0 ADAARN CCCOc1ccc(CO)cc1OC 2661386 167019831 /nfs/dbraw/zinc/01/98/31/167019831.db2.gz QXHCGEWVQZCIMN-UHFFFAOYSA-N 0 0 196.246 1.976 50 0 ADAARN CCCOc1ccc(N)cn1 19754124 167019974 /nfs/dbraw/zinc/01/99/74/167019974.db2.gz VVLPQYRZXQIATJ-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 ADAARN CCCOc1ccc(N)c(N)c1 5139189 167020024 /nfs/dbraw/zinc/02/00/24/167020024.db2.gz UUAOMJOZLSTWIP-UHFFFAOYSA-N 0 0 166.224 1.640 50 0 in-vitro ADAARN CCCOc1ccc(C=O)c(O)c1 3281065 167020053 /nfs/dbraw/zinc/02/00/53/167020053.db2.gz SNKNJTBBHBHXLY-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 in-vitro ADAARN CCCOc1ccc(NC(N)=O)cc1 16887609 167020075 /nfs/dbraw/zinc/02/00/75/167020075.db2.gz NFYOKCWAXOECPS-UHFFFAOYSA-N 0 0 194.234 1.966 50 0 ADAARN CCCOc1ncccc1N 19754172 167020633 /nfs/dbraw/zinc/02/06/33/167020633.db2.gz UHUAVVAPKPZZQM-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 ADAARN CCCS(=O)CCC 394646 167020686 /nfs/dbraw/zinc/02/06/86/167020686.db2.gz BQCCJWMQESHLIT-UHFFFAOYSA-N 0 0 134.244 1.555 50 0 ADAARN CCCOc1cccc(N)n1 19801119 167020796 /nfs/dbraw/zinc/02/07/96/167020796.db2.gz ZYCJWHDLJBDOPP-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 ADAARN CCCOc1ncccc1C=O 12359587 167020802 /nfs/dbraw/zinc/02/08/02/167020802.db2.gz CBTKKULPWZVYOL-UHFFFAOYSA-N 0 0 165.192 1.683 50 0 in-vitro ADAARN CCCS(=O)(=O)CCC 1680425 167021071 /nfs/dbraw/zinc/02/10/71/167021071.db2.gz JEXYCADTAFPULN-UHFFFAOYSA-N 0 0 150.243 1.221 50 0 in-vitro ADAARN CCCOc1ccccc1C(=O)CN 72220109 167021083 /nfs/dbraw/zinc/02/10/83/167021083.db2.gz KCZLGJVYYJYFKR-UHFFFAOYSA-N 0 0 193.246 1.617 50 0 in-vitro ADAARN CCCOc1ccnc(Cl)n1 51848957 167021122 /nfs/dbraw/zinc/02/11/22/167021122.db2.gz FCXXPNJXBIGVFF-UHFFFAOYSA-N 0 0 172.615 1.919 50 0 in-vitro ADAARN CCCOc1cnccn1 95931766 167021208 /nfs/dbraw/zinc/02/12/08/167021208.db2.gz GNMZGUJLGRPVMC-UHFFFAOYSA-N 0 0 138.170 1.265 50 0 ADAARN CCCOc1cncc(C)n1 1560639 167021240 /nfs/dbraw/zinc/02/12/40/167021240.db2.gz RSYNIAMYGDKFMO-UHFFFAOYSA-N 0 0 152.197 1.574 50 0 ADAARN CCCOc1ncc(C)cc1O 261494094 167021283 /nfs/dbraw/zinc/02/12/83/167021283.db2.gz PRWBFWUVFXGWRF-UHFFFAOYSA-N 0 0 167.208 1.884 50 0 ADAARN CCCS(=O)(=O)c1ccc(N)cc1 19473418 167021463 /nfs/dbraw/zinc/02/14/63/167021463.db2.gz UPYAKDAOBGDGJU-UHFFFAOYSA-N 0 0 199.275 1.453 50 0 in-vitro ADAARN CCCOc1ccccc1C(N)=O 2001323 167021603 /nfs/dbraw/zinc/02/16/03/167021603.db2.gz FAVIQMSTEFBUJX-UHFFFAOYSA-N 0 0 179.219 1.574 50 0 in-vitro ADAARN CCCOc1cccnc1N 34344604 167021803 /nfs/dbraw/zinc/02/18/03/167021803.db2.gz UHHKGFKPYDOLNG-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 in-vitro ADAARN CCCS(=O)(=O)c1ccccc1N 16123534 167021862 /nfs/dbraw/zinc/02/18/62/167021862.db2.gz DEQVKVCODPHASQ-UHFFFAOYSA-N 0 0 199.275 1.453 50 0 ADAARN CCCOc1cccnc1C(=O)OC 96300645 167021948 /nfs/dbraw/zinc/02/19/48/167021948.db2.gz OBPFEJLGUCRRJB-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 in-vitro ADAARN CCCOc1ccccc1CO 9280646 167022078 /nfs/dbraw/zinc/02/20/78/167022078.db2.gz XUNHRWOLRPWIIC-UHFFFAOYSA-N 0 0 166.220 1.968 50 0 in-vitro ADAARN CCCOc1ccncc1N 37024547 167022131 /nfs/dbraw/zinc/02/21/31/167022131.db2.gz QJIDIGXQUUEECC-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 ADAARN CCCOc1cccc(CO)c1 19094386 167022213 /nfs/dbraw/zinc/02/22/13/167022213.db2.gz ZEZXJXHYTCWXCZ-UHFFFAOYSA-N 0 0 166.220 1.968 50 0 in-vitro ADAARN CCCOc1cccnn1 90449129 167022323 /nfs/dbraw/zinc/02/23/23/167022323.db2.gz SOKDEAVXEOZNKS-UHFFFAOYSA-N 0 0 138.170 1.265 50 0 ADAARN CCCS(=O)(=O)c1ccccc1 5836807 167022445 /nfs/dbraw/zinc/02/24/45/167022445.db2.gz OKHILJWKJWMSEP-UHFFFAOYSA-N 0 0 184.260 1.870 50 0 ADAARN CCCOc1nccnc1Cl 43536707 167022528 /nfs/dbraw/zinc/02/25/28/167022528.db2.gz RJNVABIKMZSGDE-UHFFFAOYSA-N 0 0 172.615 1.919 50 0 in-vitro ADAARN CCCOc1ncnc2[nH]cnc12 1718421 167022558 /nfs/dbraw/zinc/02/25/58/167022558.db2.gz UQQKEKTYLCCYSN-UHFFFAOYSA-N 0 0 178.195 1.142 50 0 ADAARN CCCS(=O)(=O)NCC1CCC1 70228165 167022594 /nfs/dbraw/zinc/02/25/94/167022594.db2.gz MKSIOQWITUFOBH-UHFFFAOYSA-N 0 0 191.296 1.116 50 0 ADAARN CCCOc1ncccc1O 201567646 167022657 /nfs/dbraw/zinc/02/26/57/167022657.db2.gz QJWUAMXQJUWFBE-UHFFFAOYSA-N 0 0 153.181 1.576 50 0 ADAARN CCCOc1ncc(O)cc1C 261494070 167022783 /nfs/dbraw/zinc/02/27/83/167022783.db2.gz PDFGDMPDZZBYEN-UHFFFAOYSA-N 0 0 167.208 1.884 50 0 ADAARN CCCSC 2038334 167023034 /nfs/dbraw/zinc/02/30/34/167023034.db2.gz ZOASGOXWEHUTKZ-UHFFFAOYSA-N 0 0 90.191 1.759 50 0 in-vitro ADAARN CCCSCC(=O)OC 20297786 167023559 /nfs/dbraw/zinc/02/35/59/167023559.db2.gz BXXWZNRMCVNWTO-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 ADAARN CCCSCC(C)=O 37353508 167024502 /nfs/dbraw/zinc/02/45/02/167024502.db2.gz MNYLCZGMHUPYLI-UHFFFAOYSA-N 0 0 132.228 1.719 50 0 ADAARN CCCSCCO 1736716 167024605 /nfs/dbraw/zinc/02/46/05/167024605.db2.gz KCWWXXYQPUDKBX-UHFFFAOYSA-N 0 0 120.217 1.122 50 0 in-vitro ADAARN CCCSC(C)=O 1850875 167024721 /nfs/dbraw/zinc/02/47/21/167024721.db2.gz SBWFWBJCYMBZEY-UHFFFAOYSA-N 0 0 118.201 1.676 50 0 endogenous,in-man ADAARN CCCSc1nc(C)cc(=O)[nH]1 8628360 167025639 /nfs/dbraw/zinc/02/56/39/167025639.db2.gz LLFARFYEGBEUFC-UHFFFAOYSA-N 0 0 184.264 1.580 50 0 ADAARN CCCSc1nccn1C 37627044 167025703 /nfs/dbraw/zinc/02/57/03/167025703.db2.gz HWCGLRCZQQANFM-UHFFFAOYSA-N 0 0 156.254 1.922 50 0 ADAARN CCCSc1ncccc1C(N)=O 2169311 167025790 /nfs/dbraw/zinc/02/57/90/167025790.db2.gz JIYBJKGFAMWNDO-UHFFFAOYSA-N 0 0 196.275 1.683 50 0 ADAARN CCCSc1nnc(C)n1C 40159111 167025956 /nfs/dbraw/zinc/02/59/56/167025956.db2.gz UQVNMKOGAMUFMV-UHFFFAOYSA-N 0 0 171.269 1.626 50 0 ADAARN CCCSc1nncn1C 40158967 167026294 /nfs/dbraw/zinc/02/62/94/167026294.db2.gz KKFCSQTXDHSKNI-UHFFFAOYSA-N 0 0 157.242 1.317 50 0 ADAARN CCC[C@@H](C)C(=O)N1CCOCC1 5591360 167026329 /nfs/dbraw/zinc/02/63/29/167026329.db2.gz VXQWKDCZXGVPGD-SECBINFHSA-N 0 0 185.267 1.281 50 0 ADAARN CCCSc1nnc(N)s1 1791479 167026387 /nfs/dbraw/zinc/02/63/87/167026387.db2.gz UWXTXBIBHSFVCG-UHFFFAOYSA-N 0 0 175.282 1.622 50 0 in-vitro ADAARN CCCSc1n[nH]c(=O)n1C1CC1 9313595 167026395 /nfs/dbraw/zinc/02/63/95/167026395.db2.gz SEGWJYVYJHSLJS-UHFFFAOYSA-N 0 0 199.279 1.408 50 0 ADAARN CCCSc1ncnc2[nH]cnc12 1718422 167026528 /nfs/dbraw/zinc/02/65/28/167026528.db2.gz BNLUVMLJJNTHSU-UHFFFAOYSA-N 0 0 194.263 1.855 50 0 in-vitro ADAARN CCC[C@@H](C(C)=O)C(=O)OCC 1866972 167026861 /nfs/dbraw/zinc/02/68/61/167026861.db2.gz VHOACUZAQKMOEQ-QMMMGPOBSA-N 0 0 172.224 1.555 50 0 ADAARN CCC[C@@H](C)C(=O)N1CCN(C)CC1 32873691 167027047 /nfs/dbraw/zinc/02/70/47/167027047.db2.gz ZRUDUICCOGJWHW-SNVBAGLBSA-N 0 0 198.310 1.197 50 0 ADAARN CCCSc1nc(O)cc(=O)[nH]1 12437136 167027560 /nfs/dbraw/zinc/02/75/60/167027560.db2.gz JNDANYQUROGPBP-UHFFFAOYSA-N 0 0 186.236 1.390 50 0 ADAARN CCCSc1nsc(N)n1 2566889 167027598 /nfs/dbraw/zinc/02/75/98/167027598.db2.gz NPUZLPUABDSQRR-UHFFFAOYSA-N 0 0 175.282 1.622 50 0 in-vitro ADAARN CCCSc1nccc(=O)[nH]1 17946278 167027663 /nfs/dbraw/zinc/02/76/63/167027663.db2.gz BZNZMDBBTRVRQI-UHFFFAOYSA-N 0 0 170.237 1.272 50 0 ADAARN CCC[C@@H](C)C(=O)CC1OCCO1 85652308 167027757 /nfs/dbraw/zinc/02/77/57/167027757.db2.gz WVIFETVMNDTXTN-MRVPVSSYSA-N 0 0 186.251 1.755 50 0 ADAARN CCCSc1ncccn1 32766784 167027768 /nfs/dbraw/zinc/02/77/68/167027768.db2.gz JKBKMIKSUBLJRK-UHFFFAOYSA-N 0 0 154.238 1.979 50 0 ADAARN CCCSc1n[nH]c(CC)n1 65592298 167027966 /nfs/dbraw/zinc/02/79/66/167027966.db2.gz IWBGJPIGQVXMCB-UHFFFAOYSA-N 0 0 171.269 1.869 50 0 ADAARN CCCSc1ncc(C=O)cn1 4487040 167028021 /nfs/dbraw/zinc/02/80/21/167028021.db2.gz WIMOKHQOYWCCPI-UHFFFAOYSA-N 0 0 182.248 1.791 50 0 in-vitro ADAARN CCC[C@@H](C)C(=O)NC[C@H]1CCCO1 30471 167028739 /nfs/dbraw/zinc/02/87/39/167028739.db2.gz UZOAALYOQJQLRJ-NXEZZACHSA-N 0 0 199.294 1.718 50 0 ADAARN CCC[C@@H](C)COC(C)=O 2036784 167029053 /nfs/dbraw/zinc/02/90/53/167029053.db2.gz UZTVUHTZGGZFCI-SSDOTTSWSA-N 0 0 144.214 1.986 50 0 ADAARN CCC[C@@H](C)C(=O)NC(C)C 5591366 167029976 /nfs/dbraw/zinc/02/99/76/167029976.db2.gz REBUELJWPORYQS-MRVPVSSYSA-N 0 0 157.257 1.947 50 0 ADAARN CCC[C@@H](C)CO 1693356 167030125 /nfs/dbraw/zinc/03/01/25/167030125.db2.gz PFNHSEQQEPMLNI-ZCFIWIBFSA-N 0 0 102.177 1.415 50 0 ADAARN CCC[C@@H](C)CCO 2019771 167030168 /nfs/dbraw/zinc/03/01/68/167030168.db2.gz YGZVAQICDGBHMD-SSDOTTSWSA-N 0 0 116.204 1.805 50 0 in-vitro ADAARN CCC[C@@H](C)C(=O)NC[C@@H]1CCCO1 5591382 167030400 /nfs/dbraw/zinc/03/04/00/167030400.db2.gz UZOAALYOQJQLRJ-ZJUUUORDSA-N 0 0 199.294 1.718 50 0 ADAARN CCC[C@@H](C)NC(=O)c1cc(C)on1 13330501 167031734 /nfs/dbraw/zinc/03/17/34/167031734.db2.gz RENKJCKSWZIZJV-SSDOTTSWSA-N 0 0 196.250 1.901 50 0 ADAARN CCC[C@@H](C)C[C@@H]([NH3+])C(=O)[O-] 44283621 167032092 /nfs/dbraw/zinc/03/20/92/167032092.db2.gz DNYSKHKXONBGNT-RNFRBKRXSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CCC[C@@H](C)C[C@H]([NH3+])C(=O)[O-] 44283617 167033109 /nfs/dbraw/zinc/03/31/09/167033109.db2.gz DNYSKHKXONBGNT-RQJHMYQMSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CCC[C@@H](C)NC(=O)c1cnccn1 12847981 167033523 /nfs/dbraw/zinc/03/35/23/167033523.db2.gz UMFOLIAWSIOLKY-MRVPVSSYSA-N 0 0 193.250 1.395 50 0 ADAARN CCC[C@@H](C)NC(=O)n1ccnc1 32628544 167033772 /nfs/dbraw/zinc/03/37/72/167033772.db2.gz QNWVTTDUTMWZHB-MRVPVSSYSA-N 0 0 181.239 1.629 50 0 ADAARN CCC[C@@H](C)OC(=O)CC(C)=O 2522816 167034950 /nfs/dbraw/zinc/03/49/50/167034950.db2.gz WWEDSTVSBCEXAD-MRVPVSSYSA-N 0 0 172.224 1.697 50 0 ADAARN CCC[C@@H](C)O 2504420 167036524 /nfs/dbraw/zinc/03/65/24/167036524.db2.gz JYVLIDXNZAXMDK-RXMQYKEDSA-N 0 0 88.150 1.167 50 0 endogenous,in-man ADAARN CCC[C@@H](C)OC(C)=O 1850401 167036969 /nfs/dbraw/zinc/03/69/69/167036969.db2.gz GQKZRWSUJHVIPE-ZCFIWIBFSA-N 0 0 130.187 1.738 50 0 endogenous,in-man ADAARN CCC[C@@H](C)[C@@H](C)O 1609504 167037040 /nfs/dbraw/zinc/03/70/40/167037040.db2.gz IRLSKJITMWPWNY-RNFRBKRXSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@@H](CC)NC(N)=O 409821 167038287 /nfs/dbraw/zinc/03/82/87/167038287.db2.gz DHUHYTWTWVDQJQ-ZCFIWIBFSA-N 0 0 144.218 1.233 50 0 ADAARN CCC[C@@H](C)[C@H](C)O 1609506 167039210 /nfs/dbraw/zinc/03/92/10/167039210.db2.gz IRLSKJITMWPWNY-RQJHMYQMSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@@H](C)n1nccc1N 19091163 167039299 /nfs/dbraw/zinc/03/92/99/167039299.db2.gz CILNDQHUPNVNLZ-SSDOTTSWSA-N 0 0 153.229 1.826 50 0 in-vitro ADAARN CCC[C@@H](C)[C@@H]([NH3+])CC(=O)[O-] 6783504 167039330 /nfs/dbraw/zinc/03/93/30/167039330.db2.gz PWXSSIOFPDHUBY-RQJHMYQMSA-N 0 0 159.229 1.225 50 0 ADAARN CCC[C@@H](C)n1[nH]c(=O)cc1N 4327077 167039445 /nfs/dbraw/zinc/03/94/45/167039445.db2.gz KRNMNDZPRMXLIZ-ZCFIWIBFSA-N 0 0 169.228 1.120 50 0 ADAARN CCC[C@@H](C)c1cc(N)n[nH]1 26515470 167039807 /nfs/dbraw/zinc/03/98/07/167039807.db2.gz VHPXWHJICJFTKE-ZCFIWIBFSA-N 0 0 153.229 1.896 50 0 in-vitro ADAARN CCC[C@@H](C)[C@H]([NH3+])CC(=O)[O-] 2510533 167040143 /nfs/dbraw/zinc/04/01/43/167040143.db2.gz PWXSSIOFPDHUBY-RNFRBKRXSA-N 0 0 159.229 1.225 50 0 ADAARN CCC[C@@H](CCCOC=O)OC=O 45070146 167040496 /nfs/dbraw/zinc/04/04/96/167040496.db2.gz SBHWWGCHOTWPGV-VIFPVBQESA-N 0 0 188.223 1.281 50 0 ADAARN CCC[C@@H](CCO)SC 409332 167041391 /nfs/dbraw/zinc/04/13/91/167041391.db2.gz JSASXSHMJYRPCM-ZETCQYMHSA-N 0 0 148.271 1.901 50 0 endogenous,in-man ADAARN CCC[C@@H](CCCC[NH3+])C(=O)[O-] 2839278 167042804 /nfs/dbraw/zinc/04/28/04/167042804.db2.gz UGFGCJUZRJTFST-QMMMGPOBSA-N 0 0 173.256 1.616 50 0 in-vitro ADAARN CCC[C@@H](N)C(F)(F)F 67794476 167044312 /nfs/dbraw/zinc/04/43/12/167044312.db2.gz YFKRQARROWXYNI-SCSAIBSYSA-N 0 0 141.136 1.676 50 0 ADAARN CCC[C@@H](N)C(=O)OC(C)(C)C 34316600 167045521 /nfs/dbraw/zinc/04/55/21/167045521.db2.gz SGGQAQREPOYSME-SSDOTTSWSA-N 0 0 173.256 1.456 50 0 in-vitro ADAARN CCC[C@@H]([NH2+]C(C)C)C(=O)[O-] 37118441 167046249 /nfs/dbraw/zinc/04/62/49/167046249.db2.gz PANVWCXSQVJPDZ-SSDOTTSWSA-N 0 0 159.229 1.238 50 0 ADAARN CCC[C@@H](O)C(F)(F)Cl 2045673 167049558 /nfs/dbraw/zinc/04/95/58/167049558.db2.gz IMEPYNYFNDKITM-SCSAIBSYSA-N 0 0 158.575 1.979 50 0 ADAARN CCC[C@@H](O)c1ccc[n+]([O-])c1 397402 167049655 /nfs/dbraw/zinc/04/96/55/167049655.db2.gz CVQSIKDLYPYIJN-SECBINFHSA-N 0 0 167.208 1.154 50 0 ADAARN CCC[C@@H](O)[C@H](CC)CO 404396 167049881 /nfs/dbraw/zinc/04/98/81/167049881.db2.gz RWLALWYNXFYRGW-HTQZYQBOSA-N 0 0 146.230 1.166 50 0 in-man ADAARN CCC[C@@H](O)C(C)C 2034384 167050230 /nfs/dbraw/zinc/05/02/30/167050230.db2.gz RGRUUTLDBCWYBL-SSDOTTSWSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@@H](O)C(=O)CC 39246854 167050267 /nfs/dbraw/zinc/05/02/67/167050267.db2.gz FRWTZJVIDOITHW-SSDOTTSWSA-N 0 0 130.187 1.127 50 0 ADAARN CCC[C@@H](O)c1nccs1 34743842 167050390 /nfs/dbraw/zinc/05/03/90/167050390.db2.gz MTSJIQPNVWSKPO-ZCFIWIBFSA-N 0 0 157.238 1.977 50 0 ADAARN CCC[C@@H](O)[C@@H](CC)CO 3860446 167050597 /nfs/dbraw/zinc/05/05/97/167050597.db2.gz RWLALWYNXFYRGW-JGVFFNPUSA-N 0 0 146.230 1.166 50 0 in-man ADAARN CCC[C@@H](O)CC 2013201 167050955 /nfs/dbraw/zinc/05/09/55/167050955.db2.gz ZOCHHNOQQHDWHG-LURJTMIESA-N 0 0 102.177 1.557 50 0 endogenous,in-man ADAARN CCC[C@@H](O)[C@H](O)CCC 32154760 167051222 /nfs/dbraw/zinc/05/12/22/167051222.db2.gz YOEZZCLQJVMZGY-HTQZYQBOSA-N 0 0 146.230 1.308 50 0 ADAARN CCC[C@@H]1CCCC(=O)O1 391824 167052305 /nfs/dbraw/zinc/05/23/05/167052305.db2.gz FYTRVXSHONWYNE-SSDOTTSWSA-N 0 0 142.198 1.882 50 0 endogenous,in-man ADAARN CCC[C@@H]1CCC(O)=C(C(=O)OC)C1 86657924 167052661 /nfs/dbraw/zinc/05/26/61/167052661.db2.gz OWTWXGYCSWZKFL-RKDXNWHRSA-N 0 0 198.262 1.945 50 0 ADAARN CCC[C@@H]1CC=CC(=O)O1 13480226 167052735 /nfs/dbraw/zinc/05/27/35/167052735.db2.gz ZFFLYUGDQAHVSE-SSDOTTSWSA-N 0 0 140.182 1.658 50 0 ADAARN CCC[C@@H]1CC(=O)CCO1 39249144 167052783 /nfs/dbraw/zinc/05/27/83/167052783.db2.gz HFDVOWYGLVKDBQ-MRVPVSSYSA-N 0 0 142.198 1.535 50 0 ADAARN CCC[C@@H]1CCC(=O)O1 388713 167053383 /nfs/dbraw/zinc/05/33/83/167053383.db2.gz VLSVVMPLPMNWBH-ZCFIWIBFSA-N 0 0 128.171 1.492 50 0 endogenous,in-man ADAARN CCC[C@@H]1CCC(O)=C(C(=O)OC)C1 86657926 167053934 /nfs/dbraw/zinc/05/39/34/167053934.db2.gz OWTWXGYCSWZKFL-BDAKNGLRSA-N 0 0 198.262 1.945 50 0 ADAARN CCC[C@@H]1CCNC(=O)CC1 35359189 167053956 /nfs/dbraw/zinc/05/39/56/167053956.db2.gz UZSPGMGMVDDEOJ-QMMMGPOBSA-N 0 0 155.241 1.703 50 0 ADAARN CCC[C@@H]1CN(C)CCC1=O 76590946 167054428 /nfs/dbraw/zinc/05/44/28/167054428.db2.gz BELSFTBEEXLRFN-MRVPVSSYSA-N 0 0 155.241 1.307 50 0 in-vitro ADAARN CCC[C@@H]1C[C@H]([C@H](C)O)OC1=O 253413458 167055087 /nfs/dbraw/zinc/05/50/87/167055087.db2.gz UVESOUCOCXAJEF-XLPZGREQSA-N 0 0 172.224 1.099 50 0 biogenic ADAARN CCC[C@@H]1C[C@H](C)OC1=O 22067463 167055463 /nfs/dbraw/zinc/05/54/63/167055463.db2.gz NMNZFIPBKPDLGC-NKWVEPMBSA-N 0 0 142.198 1.738 50 0 in-vitro ADAARN CCC[C@@H]1C[C@@H](C)C(=O)NC1=O 2409369 167055545 /nfs/dbraw/zinc/05/55/45/167055545.db2.gz NPXCOLCNQYMGSC-RNFRBKRXSA-N 0 0 169.224 1.085 50 0 ADAARN CCC[C@@H]1OC(=O)[C@@H](C)O1 394240 167055754 /nfs/dbraw/zinc/05/57/54/167055754.db2.gz MXCIUVDKEKOBPA-RITPCOANSA-N 0 0 144.170 1.075 50 0 ADAARN CCC[C@@](C)(C(=O)[O-])[NH+](C)C 37357540 167055780 /nfs/dbraw/zinc/05/57/80/167055780.db2.gz QTRRCMVRTXDXKL-QMMMGPOBSA-N 0 0 159.229 1.191 50 0 biogenic ADAARN CCC[C@@H]1OC[C@H](C)O1 393944 167055992 /nfs/dbraw/zinc/05/59/92/167055992.db2.gz WRTYJFJOOTWPJP-NKWVEPMBSA-N 0 0 130.187 1.548 50 0 in-vitro ADAARN CCC[C@@H]1C[C@@H]([C@H](C)O)OC1=O 253413457 167056184 /nfs/dbraw/zinc/05/61/84/167056184.db2.gz UVESOUCOCXAJEF-RNJXMRFFSA-N 0 0 172.224 1.099 50 0 biogenic ADAARN CCC[C@@H]1C[C@@H](C)OC1=O 22067457 167056695 /nfs/dbraw/zinc/05/66/95/167056695.db2.gz NMNZFIPBKPDLGC-RNFRBKRXSA-N 0 0 142.198 1.738 50 0 in-vitro ADAARN CCC[C@@H]1OC[C@@H](C)O1 393942 167057128 /nfs/dbraw/zinc/05/71/28/167057128.db2.gz WRTYJFJOOTWPJP-RNFRBKRXSA-N 0 0 130.187 1.548 50 0 in-vitro ADAARN CCC[C@@H]1C[C@H](C)C(=O)NC1=O 2409371 167057170 /nfs/dbraw/zinc/05/71/70/167057170.db2.gz NPXCOLCNQYMGSC-NKWVEPMBSA-N 0 0 169.224 1.085 50 0 ADAARN CCC[C@@H]1OC(=O)[C@H](C)O1 394238 167057177 /nfs/dbraw/zinc/05/71/77/167057177.db2.gz MXCIUVDKEKOBPA-WDSKDSINSA-N 0 0 144.170 1.075 50 0 ADAARN CCC[C@@](O)(C(N)=O)c1ccccc1 211008 167057624 /nfs/dbraw/zinc/05/76/24/167057624.db2.gz MTTTVCAELXLXCX-NSHDSACASA-N 0 0 193.246 1.160 50 0 ADAARN CCC[C@@]1(C(=O)OC)CCCCN1 66323525 167057843 /nfs/dbraw/zinc/05/78/43/167057843.db2.gz YNXUGRMPIGQMCM-JTQLQIEISA-N 0 0 185.267 1.472 50 0 ADAARN CCC[C@@]1(C(=O)[O-])CCC[NH2+]C1 59270616 167058489 /nfs/dbraw/zinc/05/84/89/167058489.db2.gz ALLNHOJPRMMHQL-SECBINFHSA-N 0 0 171.240 1.241 50 0 in-vitro ADAARN CCC[C@@](C)(O)CC 1641302 167058804 /nfs/dbraw/zinc/05/88/04/167058804.db2.gz KYWJZCSJMOILIZ-ZETCQYMHSA-N 0 0 116.204 1.948 50 0 ADAARN CCC[C@@](C)(O)C1CC1 32151577 167059369 /nfs/dbraw/zinc/05/93/69/167059369.db2.gz WEXFBWATVRHNFT-MRVPVSSYSA-N 0 0 128.215 1.948 50 0 ADAARN CCC[C@@](C)(O)C(C)=O 38809866 167059874 /nfs/dbraw/zinc/05/98/74/167059874.db2.gz ZTYFXEDMOYUTCM-SSDOTTSWSA-N 0 0 130.187 1.127 50 0 ADAARN CCC[C@H](C(C)=O)C(=O)OCC 2043528 167061124 /nfs/dbraw/zinc/06/11/24/167061124.db2.gz VHOACUZAQKMOEQ-MRVPVSSYSA-N 0 0 172.224 1.555 50 0 ADAARN CCC[C@H](C)C(=O)CC1OCCO1 85652311 167061577 /nfs/dbraw/zinc/06/15/77/167061577.db2.gz WVIFETVMNDTXTN-QMMMGPOBSA-N 0 0 186.251 1.755 50 0 ADAARN CCC[C@]1(CC)C(=O)NC(=O)N=C1N 2045413 167062136 /nfs/dbraw/zinc/06/21/36/167062136.db2.gz ZZJZVYTTYNGCTC-VIFPVBQESA-N 0 0 197.238 1.204 50 0 ADAARN CCC[C@H](C)C(=O)NC(C)C 5591458 167064471 /nfs/dbraw/zinc/06/44/71/167064471.db2.gz REBUELJWPORYQS-QMMMGPOBSA-N 0 0 157.257 1.947 50 0 ADAARN CCC[C@H](C)CCO 2019772 167064926 /nfs/dbraw/zinc/06/49/26/167064926.db2.gz YGZVAQICDGBHMD-ZETCQYMHSA-N 0 0 116.204 1.805 50 0 in-vitro ADAARN CCC[C@H](C)C(=O)NC[C@@H]1CCCO1 5591474 167065131 /nfs/dbraw/zinc/06/51/31/167065131.db2.gz UZOAALYOQJQLRJ-UWVGGRQHSA-N 0 0 199.294 1.718 50 0 ADAARN CCC[C@H](C)C(=O)NC[C@H]1CCCO1 30472 167065137 /nfs/dbraw/zinc/06/51/37/167065137.db2.gz UZOAALYOQJQLRJ-VHSXEESVSA-N 0 0 199.294 1.718 50 0 ADAARN CCC[C@H](C)C(=O)N1CCOCC1 5591453 167065176 /nfs/dbraw/zinc/06/51/76/167065176.db2.gz VXQWKDCZXGVPGD-VIFPVBQESA-N 0 0 185.267 1.281 50 0 ADAARN CCC[C@H](C)C(=O)N1CCN(C)CC1 32873692 167065201 /nfs/dbraw/zinc/06/52/01/167065201.db2.gz ZRUDUICCOGJWHW-JTQLQIEISA-N 0 0 198.310 1.197 50 0 ADAARN CCC[C@H](C)CO 2041128 167066211 /nfs/dbraw/zinc/06/62/11/167066211.db2.gz PFNHSEQQEPMLNI-LURJTMIESA-N 0 0 102.177 1.415 50 0 ADAARN CCC[C@H](C)C[C@@H]([NH3+])C(=O)[O-] 44283623 167066271 /nfs/dbraw/zinc/06/62/71/167066271.db2.gz DNYSKHKXONBGNT-NKWVEPMBSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CCC[C@H](C)C[C@H]([NH3+])C(=O)[O-] 44283619 167068130 /nfs/dbraw/zinc/06/81/30/167068130.db2.gz DNYSKHKXONBGNT-BQBZGAKWSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CCC[C@H](C)COC(C)=O 2036785 167068175 /nfs/dbraw/zinc/06/81/75/167068175.db2.gz UZTVUHTZGGZFCI-ZETCQYMHSA-N 0 0 144.214 1.986 50 0 ADAARN CCC[C@H](C)NC(=O)c1cnccn1 12847987 167069643 /nfs/dbraw/zinc/06/96/43/167069643.db2.gz UMFOLIAWSIOLKY-QMMMGPOBSA-N 0 0 193.250 1.395 50 0 ADAARN CCC[C@H](C)NC(=O)c1cc(C)on1 13330503 167069852 /nfs/dbraw/zinc/06/98/52/167069852.db2.gz RENKJCKSWZIZJV-ZETCQYMHSA-N 0 0 196.250 1.901 50 0 ADAARN CCC[C@H](C)NC(=O)n1ccnc1 32628545 167071606 /nfs/dbraw/zinc/07/16/06/167071606.db2.gz QNWVTTDUTMWZHB-QMMMGPOBSA-N 0 0 181.239 1.629 50 0 ADAARN CCC[C@H](C)[C@@H]([NH3+])CC(=O)[O-] 6783518 167072330 /nfs/dbraw/zinc/07/23/30/167072330.db2.gz PWXSSIOFPDHUBY-BQBZGAKWSA-N 0 0 159.229 1.225 50 0 ADAARN CCC[C@H](C)[C@H](C)O 1609507 167072647 /nfs/dbraw/zinc/07/26/47/167072647.db2.gz IRLSKJITMWPWNY-BQBZGAKWSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@H](C)[C@@H](C)O 1609505 167072850 /nfs/dbraw/zinc/07/28/50/167072850.db2.gz IRLSKJITMWPWNY-NKWVEPMBSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@H](C)n1nccc1N 19091166 167072887 /nfs/dbraw/zinc/07/28/87/167072887.db2.gz CILNDQHUPNVNLZ-ZETCQYMHSA-N 0 0 153.229 1.826 50 0 in-vitro ADAARN CCC[C@H](C)O 2539567 167073284 /nfs/dbraw/zinc/07/32/84/167073284.db2.gz JYVLIDXNZAXMDK-YFKPBYRVSA-N 0 0 88.150 1.167 50 0 endogenous,in-man ADAARN CCC[C@H](C)[C@H]([NH3+])CC(=O)[O-] 6783517 167073303 /nfs/dbraw/zinc/07/33/03/167073303.db2.gz PWXSSIOFPDHUBY-NKWVEPMBSA-N 0 0 159.229 1.225 50 0 ADAARN CCC[C@H](C)c1cc(N)n[nH]1 26515472 167073457 /nfs/dbraw/zinc/07/34/57/167073457.db2.gz VHPXWHJICJFTKE-LURJTMIESA-N 0 0 153.229 1.896 50 0 in-vitro ADAARN CCC[C@H](C)n1[nH]c(=O)cc1N 4327079 167073983 /nfs/dbraw/zinc/07/39/83/167073983.db2.gz KRNMNDZPRMXLIZ-LURJTMIESA-N 0 0 169.228 1.120 50 0 ADAARN CCC[C@H](C)OC(=O)CC(C)=O 139269274 167074711 /nfs/dbraw/zinc/07/47/11/167074711.db2.gz WWEDSTVSBCEXAD-QMMMGPOBSA-N 0 0 172.224 1.697 50 0 ADAARN CCC[C@H](C)OC(C)=O 1850403 167074756 /nfs/dbraw/zinc/07/47/56/167074756.db2.gz GQKZRWSUJHVIPE-LURJTMIESA-N 0 0 130.187 1.738 50 0 endogenous,in-man ADAARN CCC[C@H](CC)NC(N)=O 409822 167075918 /nfs/dbraw/zinc/07/59/18/167075918.db2.gz DHUHYTWTWVDQJQ-LURJTMIESA-N 0 0 144.218 1.233 50 0 ADAARN CCC[C@H](CCCOC=O)OC=O 45070148 167076013 /nfs/dbraw/zinc/07/60/13/167076013.db2.gz SBHWWGCHOTWPGV-SECBINFHSA-N 0 0 188.223 1.281 50 0 ADAARN CCC[C@H](CCO)SC 409333 167076326 /nfs/dbraw/zinc/07/63/26/167076326.db2.gz JSASXSHMJYRPCM-SSDOTTSWSA-N 0 0 148.271 1.901 50 0 endogenous,in-man ADAARN CCC[C@H](CCCC[NH3+])C(=O)[O-] 2839279 167076880 /nfs/dbraw/zinc/07/68/80/167076880.db2.gz UGFGCJUZRJTFST-MRVPVSSYSA-N 0 0 173.256 1.616 50 0 in-vitro ADAARN CCC[C@H](N)C(F)(F)F 67794475 167078655 /nfs/dbraw/zinc/07/86/55/167078655.db2.gz YFKRQARROWXYNI-BYPYZUCNSA-N 0 0 141.136 1.676 50 0 ADAARN CCC[C@H](N)C(=O)OC(C)(C)C 2556634 167080388 /nfs/dbraw/zinc/08/03/88/167080388.db2.gz SGGQAQREPOYSME-ZETCQYMHSA-N 0 0 173.256 1.456 50 0 in-vitro ADAARN CCC[C@H]([NH2+]C(C)C)C(=O)[O-] 37118440 167082381 /nfs/dbraw/zinc/08/23/81/167082381.db2.gz PANVWCXSQVJPDZ-ZETCQYMHSA-N 0 0 159.229 1.238 50 0 ADAARN CCC[C@H](O)[C@@H](CC)CO 404394 167084475 /nfs/dbraw/zinc/08/44/75/167084475.db2.gz RWLALWYNXFYRGW-YUMQZZPRSA-N 0 0 146.230 1.166 50 0 in-man ADAARN CCC[C@H](O)[C@H](CC)CO 404395 167084768 /nfs/dbraw/zinc/08/47/68/167084768.db2.gz RWLALWYNXFYRGW-SFYZADRCSA-N 0 0 146.230 1.166 50 0 in-man ADAARN CCC[C@H](O)[C@@H](C)[C@@H](C)O 3851370 167084919 /nfs/dbraw/zinc/08/49/19/167084919.db2.gz ZMWAURRHTDCQCX-RNJXMRFFSA-N 0 0 146.230 1.164 50 0 ADAARN CCC[C@H](O)[C@H](C)[C@@H](C)O 3851373 167085209 /nfs/dbraw/zinc/08/52/09/167085209.db2.gz ZMWAURRHTDCQCX-PRJMDXOYSA-N 0 0 146.230 1.164 50 0 ADAARN CCC[C@H](O)C(=O)CC 39246853 167085705 /nfs/dbraw/zinc/08/57/05/167085705.db2.gz FRWTZJVIDOITHW-ZETCQYMHSA-N 0 0 130.187 1.127 50 0 ADAARN CCC[C@H](O)C(F)(F)Cl 1675529 167085855 /nfs/dbraw/zinc/08/58/55/167085855.db2.gz IMEPYNYFNDKITM-BYPYZUCNSA-N 0 0 158.575 1.979 50 0 ADAARN CCC[C@H](O)[C@@H](O)CCC 32154756 167086151 /nfs/dbraw/zinc/08/61/51/167086151.db2.gz YOEZZCLQJVMZGY-YUMQZZPRSA-N 0 0 146.230 1.308 50 0 ADAARN CCC[C@H](O)[C@H](O)CCC 32154752 167086250 /nfs/dbraw/zinc/08/62/50/167086250.db2.gz YOEZZCLQJVMZGY-OCAPTIKFSA-N 0 0 146.230 1.308 50 0 ADAARN CCC[C@H](O)CC 1690417 167086483 /nfs/dbraw/zinc/08/64/83/167086483.db2.gz ZOCHHNOQQHDWHG-ZCFIWIBFSA-N 0 0 102.177 1.557 50 0 endogenous,in-man ADAARN CCC[C@H](O)C(C)C 1592400 167086528 /nfs/dbraw/zinc/08/65/28/167086528.db2.gz RGRUUTLDBCWYBL-ZETCQYMHSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC[C@H]1CC(=O)CCO1 39249145 167087260 /nfs/dbraw/zinc/08/72/60/167087260.db2.gz HFDVOWYGLVKDBQ-QMMMGPOBSA-N 0 0 142.198 1.535 50 0 ADAARN CCC[C@H]1CCNC(=O)CC1 35359188 167087518 /nfs/dbraw/zinc/08/75/18/167087518.db2.gz UZSPGMGMVDDEOJ-MRVPVSSYSA-N 0 0 155.241 1.703 50 0 ADAARN CCC[C@H]1CN(C)CCC1=O 76590950 167087560 /nfs/dbraw/zinc/08/75/60/167087560.db2.gz BELSFTBEEXLRFN-QMMMGPOBSA-N 0 0 155.241 1.307 50 0 in-vitro ADAARN CCC[C@H](O)c1ccc[n+]([O-])c1 397401 167087581 /nfs/dbraw/zinc/08/75/81/167087581.db2.gz CVQSIKDLYPYIJN-VIFPVBQESA-N 0 0 167.208 1.154 50 0 ADAARN CCC[C@H]1CC=CC(=O)O1 13480227 167087802 /nfs/dbraw/zinc/08/78/02/167087802.db2.gz ZFFLYUGDQAHVSE-ZETCQYMHSA-N 0 0 140.182 1.658 50 0 biogenic,in-vitro ADAARN CCC[C@H]1CCC(O)=C(C(=O)OC)C1 86657925 167088000 /nfs/dbraw/zinc/08/80/00/167088000.db2.gz OWTWXGYCSWZKFL-DTWKUNHWSA-N 0 0 198.262 1.945 50 0 ADAARN CCC[C@H](O)c1nccs1 34743840 167088113 /nfs/dbraw/zinc/08/81/13/167088113.db2.gz MTSJIQPNVWSKPO-LURJTMIESA-N 0 0 157.238 1.977 50 0 ADAARN CCC[C@H]1CCCC(=O)O1 4521745 167088549 /nfs/dbraw/zinc/08/85/49/167088549.db2.gz FYTRVXSHONWYNE-ZETCQYMHSA-N 0 0 142.198 1.882 50 0 endogenous,in-man ADAARN CCC[C@H]1CCC(O)=C(C(=O)OC)C1 86657927 167088707 /nfs/dbraw/zinc/08/87/07/167088707.db2.gz OWTWXGYCSWZKFL-IUCAKERBSA-N 0 0 198.262 1.945 50 0 ADAARN CCC[C@H]1CCC(=O)O1 388712 167089339 /nfs/dbraw/zinc/08/93/39/167089339.db2.gz VLSVVMPLPMNWBH-LURJTMIESA-N 0 0 128.171 1.492 50 0 endogenous,in-man ADAARN CCC[C@H]1C[C@H](C)OC1=O 22067466 167089876 /nfs/dbraw/zinc/08/98/76/167089876.db2.gz NMNZFIPBKPDLGC-BQBZGAKWSA-N 0 0 142.198 1.738 50 0 in-vitro ADAARN CCC[C@H]1OC[C@@H](C)O1 393941 167089922 /nfs/dbraw/zinc/08/99/22/167089922.db2.gz WRTYJFJOOTWPJP-RQJHMYQMSA-N 0 0 130.187 1.548 50 0 in-vitro ADAARN CCC[C@H]1OC(=O)[C@H](C)O1 394239 167090059 /nfs/dbraw/zinc/09/00/59/167090059.db2.gz MXCIUVDKEKOBPA-NTSWFWBYSA-N 0 0 144.170 1.075 50 0 ADAARN CCC[C@H]1OC[C@H](C)O1 393943 167090772 /nfs/dbraw/zinc/09/07/72/167090772.db2.gz WRTYJFJOOTWPJP-BQBZGAKWSA-N 0 0 130.187 1.548 50 0 in-vitro ADAARN CCC[C@H]1C[C@H](C)C(=O)NC1=O 2409370 167090798 /nfs/dbraw/zinc/09/07/98/167090798.db2.gz NPXCOLCNQYMGSC-BQBZGAKWSA-N 0 0 169.224 1.085 50 0 ADAARN CCC[C@H]1C[C@@H](C)C(=O)NC1=O 2409368 167091463 /nfs/dbraw/zinc/09/14/63/167091463.db2.gz NPXCOLCNQYMGSC-RQJHMYQMSA-N 0 0 169.224 1.085 50 0 ADAARN CCC[C@H]1OC(=O)[C@@H](C)O1 394241 167091573 /nfs/dbraw/zinc/09/15/73/167091573.db2.gz MXCIUVDKEKOBPA-PHDIDXHHSA-N 0 0 144.170 1.075 50 0 ADAARN CCC[C@H]1C[C@@H](C)OC1=O 2385010 167091778 /nfs/dbraw/zinc/09/17/78/167091778.db2.gz NMNZFIPBKPDLGC-RQJHMYQMSA-N 0 0 142.198 1.738 50 0 in-vitro ADAARN CCC[C@](O)(C(N)=O)c1ccccc1 211005 167093197 /nfs/dbraw/zinc/09/31/97/167093197.db2.gz MTTTVCAELXLXCX-LLVKDONJSA-N 0 0 193.246 1.160 50 0 ADAARN CCC[C@](C)(O)CC 2034525 167093248 /nfs/dbraw/zinc/09/32/48/167093248.db2.gz KYWJZCSJMOILIZ-SSDOTTSWSA-N 0 0 116.204 1.948 50 0 ADAARN CCC[C@](C)(O)C(C)=O 38809865 167093388 /nfs/dbraw/zinc/09/33/88/167093388.db2.gz ZTYFXEDMOYUTCM-ZETCQYMHSA-N 0 0 130.187 1.127 50 0 ADAARN CCC[C@]1(C(=O)[O-])CCC[NH2+]C1 59270615 167093536 /nfs/dbraw/zinc/09/35/36/167093536.db2.gz ALLNHOJPRMMHQL-VIFPVBQESA-N 0 0 171.240 1.241 50 0 in-vitro ADAARN CCC[C@](C)(C(=O)[O-])[NH+](C)C 37357543 167094281 /nfs/dbraw/zinc/09/42/81/167094281.db2.gz QTRRCMVRTXDXKL-MRVPVSSYSA-N 0 0 159.229 1.191 50 0 biogenic ADAARN CCC[C@](C)(O)C1CC1 32151582 167094786 /nfs/dbraw/zinc/09/47/86/167094786.db2.gz WEXFBWATVRHNFT-QMMMGPOBSA-N 0 0 128.215 1.948 50 0 ADAARN CCCc1c(C)[nH]c(=S)[nH]c1=O 18044341 167095467 /nfs/dbraw/zinc/09/54/67/167095467.db2.gz XZVYOSIHDWNKKK-UHFFFAOYSA-N 0 0 184.264 1.693 50 0 ADAARN CCC[S@](=O)c1snnc1C 5194133 167095779 /nfs/dbraw/zinc/09/57/79/167095779.db2.gz MYELFLHUQLPMIO-LLVKDONJSA-N 0 0 190.293 1.364 50 0 ADAARN CCC[C@@]1(CC)C(=O)NC(=O)N=C1N 1677072 167095842 /nfs/dbraw/zinc/09/58/42/167095842.db2.gz ZZJZVYTTYNGCTC-SECBINFHSA-N 0 0 197.238 1.204 50 0 ADAARN CCCc1c(N)n[nH]c1C(F)(F)F 26511524 167096109 /nfs/dbraw/zinc/09/61/09/167096109.db2.gz RVHFLRBYMMCJCD-UHFFFAOYSA-N 0 0 193.172 1.963 50 0 ADAARN CCC[S@@](=O)c1snnc1C 5194126 167096382 /nfs/dbraw/zinc/09/63/82/167096382.db2.gz MYELFLHUQLPMIO-NSHDSACASA-N 0 0 190.293 1.364 50 0 ADAARN CCCc1n[nH]cc1C(=O)OCC 159951 167096703 /nfs/dbraw/zinc/09/67/03/167096703.db2.gz CNHUAGMMONCJCE-UHFFFAOYSA-N 0 0 182.223 1.539 50 0 in-vitro ADAARN CCCc1c(C)n[nH]c1C 39343115 167096850 /nfs/dbraw/zinc/09/68/50/167096850.db2.gz CBPLVEKPBMMCPF-UHFFFAOYSA-N 0 0 138.214 1.979 50 0 in-vitro ADAARN CCC[C@]1(C(=O)OC)CCCCN1 66323524 167096929 /nfs/dbraw/zinc/09/69/29/167096929.db2.gz YNXUGRMPIGQMCM-SNVBAGLBSA-N 0 0 185.267 1.472 50 0 ADAARN CCCc1[nH]cnc1C=O 34087376 167097301 /nfs/dbraw/zinc/09/73/01/167097301.db2.gz AYSGWEZTYITIHQ-UHFFFAOYSA-N 0 0 138.170 1.175 50 0 ADAARN CCCc1cc(C(N)=O)ccn1 5844530 167098504 /nfs/dbraw/zinc/09/85/04/167098504.db2.gz OGXRHACCPMCVIC-UHFFFAOYSA-N 0 0 164.208 1.133 50 0 ADAARN CCCc1cc(C(=O)NC2CC2)[nH]n1 62582386 167098646 /nfs/dbraw/zinc/09/86/46/167098646.db2.gz AIJYSTTXUNPVOS-UHFFFAOYSA-N 0 0 193.250 1.254 50 0 ADAARN CCCc1cc(C(=O)OCC)n[nH]1 4807355 167098673 /nfs/dbraw/zinc/09/86/73/167098673.db2.gz SUALHSUMUQQLJP-UHFFFAOYSA-N 0 0 182.223 1.539 50 0 ADAARN CCCc1cc(=O)cc[nH]1 44118293 167098846 /nfs/dbraw/zinc/09/88/46/167098846.db2.gz UVMQOUSGQCFSAV-UHFFFAOYSA-N 0 0 137.182 1.327 50 0 ADAARN CCCc1c(C)[nH]oc1=O 20064344 167099031 /nfs/dbraw/zinc/09/90/31/167099031.db2.gz PHTBVNMRJMDEJI-UHFFFAOYSA-N 0 0 141.170 1.641 50 0 ADAARN CCCc1c(C)[nH][nH]c1=O 4277640 167099079 /nfs/dbraw/zinc/09/90/79/167099079.db2.gz HGSPSEYJWWSACE-UHFFFAOYSA-N 0 0 140.186 1.376 50 0 ADAARN CCCc1cc(=O)[nH]c(CCC)n1 37413255 167099240 /nfs/dbraw/zinc/09/92/40/167099240.db2.gz RTQKZZUTLPTPNH-UHFFFAOYSA-N 0 0 180.251 1.675 50 0 in-vitro ADAARN CCCc1cc(CN(C)C)n[nH]1 6265457 167099361 /nfs/dbraw/zinc/09/93/61/167099361.db2.gz YTEVULOLCOJFIQ-UHFFFAOYSA-N 0 0 167.256 1.424 50 0 ADAARN CCCc1cc(=O)[nH]c(=S)[nH]1 4640636 167099550 /nfs/dbraw/zinc/09/95/50/167099550.db2.gz KNAHARQHSZJURB-UHFFFAOYSA-N 0 0 170.237 1.385 50 0 fda ADAARN CCCc1cc(=O)[nH]c(C)n1 2507116 167099593 /nfs/dbraw/zinc/09/95/93/167099593.db2.gz XANOWNHHKSIJHW-UHFFFAOYSA-N 0 0 152.197 1.031 50 0 ADAARN CCCc1cc(C(N)=O)c(N)s1 6046072 167100053 /nfs/dbraw/zinc/10/00/53/167100053.db2.gz SFXHEUYUIMLWKN-UHFFFAOYSA-N 0 0 184.264 1.382 50 0 in-vitro ADAARN CCCc1cc(C(=O)NC(C)C)[nH]n1 65423299 167100188 /nfs/dbraw/zinc/10/01/88/167100188.db2.gz AYGKZICKIMMTOJ-UHFFFAOYSA-N 0 0 195.266 1.500 50 0 ADAARN CCCc1cc(=O)[nH][nH]1 143533 167100295 /nfs/dbraw/zinc/10/02/95/167100295.db2.gz NXFXPKZEULTGKQ-UHFFFAOYSA-N 0 0 126.159 1.068 50 0 ADAARN CCCc1cc(C(=O)OCC)nn1C 2527278 167100392 /nfs/dbraw/zinc/10/03/92/167100392.db2.gz RUCHDNJKZWSJHB-UHFFFAOYSA-N 0 0 196.250 1.549 50 0 in-vitro ADAARN CCCc1cc(N)no1 39612498 167100472 /nfs/dbraw/zinc/10/04/72/167100472.db2.gz ZAXLZOMDJAHIOV-UHFFFAOYSA-N 0 0 126.159 1.209 50 0 ADAARN CCCc1cc(=O)[nH]c(CC)n1 37409042 167100866 /nfs/dbraw/zinc/10/08/66/167100866.db2.gz DXNLDJJRALNGHE-UHFFFAOYSA-N 0 0 166.224 1.285 50 0 ADAARN CCCc1cc(C(=O)OCC)n(C)n1 14985154 167100900 /nfs/dbraw/zinc/10/09/00/167100900.db2.gz ZPSRHLWRTVNGSM-UHFFFAOYSA-N 0 0 196.250 1.549 50 0 ADAARN CCCc1cc(=O)[nH]c(C2CC2)n1 37409033 167100985 /nfs/dbraw/zinc/10/09/85/167100985.db2.gz TYONWTHYQYIKJF-UHFFFAOYSA-N 0 0 178.235 1.600 50 0 ADAARN CCCc1cc(N)on1 2641164 167101047 /nfs/dbraw/zinc/10/10/47/167101047.db2.gz NORVABBMTGHGCF-UHFFFAOYSA-N 0 0 126.159 1.209 50 0 ADAARN CCCc1cc(=O)[nH]c(SC)n1 5129291 167101067 /nfs/dbraw/zinc/10/10/67/167101067.db2.gz ICULGBASIPYTCI-UHFFFAOYSA-N 0 0 184.264 1.444 50 0 in-vitro ADAARN CCCc1cc(CO)on1 12398318 167101163 /nfs/dbraw/zinc/10/11/63/167101163.db2.gz YJHSTANHLVWXPJ-UHFFFAOYSA-N 0 0 141.170 1.119 50 0 ADAARN CCCc1cc(Cl)n2ncnc2n1 13534069 167101216 /nfs/dbraw/zinc/10/12/16/167101216.db2.gz OCBGXKRBMFZSNK-UHFFFAOYSA-N 0 0 196.641 1.730 50 0 in-vitro ADAARN CCCc1cc(C(=O)OC)n[nH]1 39058676 167101281 /nfs/dbraw/zinc/10/12/81/167101281.db2.gz ULVCLXDTHLSVBS-UHFFFAOYSA-N 0 0 168.196 1.149 50 0 ADAARN CCCc1cc(=O)n2ccccc2n1 55104389 167101314 /nfs/dbraw/zinc/10/13/14/167101314.db2.gz KJOCQWLVPVBPGJ-UHFFFAOYSA-N 0 0 188.230 1.647 50 0 ADAARN CCCc1c[nH]c(=S)[nH]c1=O 403541 167101609 /nfs/dbraw/zinc/10/16/09/167101609.db2.gz RWJRFPUNLXBCML-UHFFFAOYSA-N 0 0 170.237 1.385 50 0 in-vitro ADAARN CCCc1cc(=O)[nH]c(SCC)n1 8577827 167101694 /nfs/dbraw/zinc/10/16/94/167101694.db2.gz USYJPURHWWPPBO-UHFFFAOYSA-N 0 0 198.291 1.834 50 0 ADAARN CCCc1cc(C(=O)OCC)no1 26547638 167101871 /nfs/dbraw/zinc/10/18/71/167101871.db2.gz VSYYQHJRGRPPTC-UHFFFAOYSA-N 0 0 183.207 1.804 50 0 ADAARN CCCc1c(C)nc[nH]c1=O 16855731 167101886 /nfs/dbraw/zinc/10/18/86/167101886.db2.gz UAJIFHDSCLQUON-UHFFFAOYSA-N 0 0 152.197 1.031 50 0 in-vitro ADAARN CCCc1cc(C(N)=S)ccn1 3874803 167101906 /nfs/dbraw/zinc/10/19/06/167101906.db2.gz VRDIULHPQTYCLN-UHFFFAOYSA-N 0 0 180.276 1.668 50 0 world ADAARN CCCc1ccc(N)c(N)c1 34144145 167102390 /nfs/dbraw/zinc/10/23/90/167102390.db2.gz ZPZZLBVKKPQYAK-UHFFFAOYSA-N 0 0 150.225 1.804 50 0 ADAARN CCCc1cc2c(cc1N)OCO2 106347 167103057 /nfs/dbraw/zinc/10/30/57/167103057.db2.gz DDSCEGQNNBUNEF-UHFFFAOYSA-N 0 0 179.219 1.950 50 0 in-vitro ADAARN CCCc1ccc(N)cn1 34171711 167103505 /nfs/dbraw/zinc/10/35/05/167103505.db2.gz YXTRIZABVIJARS-UHFFFAOYSA-N 0 0 136.198 1.616 50 0 ADAARN CCCc1ccc(O)c(N)c1 123158 167104008 /nfs/dbraw/zinc/10/40/08/167104008.db2.gz VXTJVMWIVSZHNI-UHFFFAOYSA-N 0 0 151.209 1.927 50 0 ADAARN CCCc1cc2c(=O)nc[nH]c2s1 2532690 167104057 /nfs/dbraw/zinc/10/40/57/167104057.db2.gz YJYCTLYZGLNSLB-UHFFFAOYSA-N 0 0 194.259 1.937 50 0 ADAARN CCCc1cc[nH]n1 3636498 167104532 /nfs/dbraw/zinc/10/45/32/167104532.db2.gz QBNRQCHCKIIYGV-UHFFFAOYSA-N 0 0 110.160 1.362 50 0 in-vitro ADAARN CCCc1ccc(NN)cc1 1494954 167104559 /nfs/dbraw/zinc/10/45/59/167104559.db2.gz GUYURPJIBGUACA-UHFFFAOYSA-N 0 0 150.225 1.925 50 0 in-vitro ADAARN CCCc1ccc(S(N)(=O)=O)cc1 2941706 167104606 /nfs/dbraw/zinc/10/46/06/167104606.db2.gz CICCMHNIYTXWRF-UHFFFAOYSA-N 0 0 199.275 1.287 50 0 in-vitro ADAARN CCCc1cc2c(cc1N)OCCO2 3998658 167104644 /nfs/dbraw/zinc/10/46/44/167104644.db2.gz LCZNMDIFOWWQOZ-UHFFFAOYSA-N 0 0 193.246 1.993 50 0 ADAARN CCCc1ccc(C(N)=S)cn1 312931 167105044 /nfs/dbraw/zinc/10/50/44/167105044.db2.gz YKQPQSBHECIJFA-UHFFFAOYSA-N 0 0 180.276 1.668 50 0 ADAARN CCCc1cccc(N)n1 2504555 167105437 /nfs/dbraw/zinc/10/54/37/167105437.db2.gz JDRTXRTVJTWITJ-UHFFFAOYSA-N 0 0 136.198 1.616 50 0 in-vitro ADAARN CCCc1ccc2c(c1)C(=O)C(=O)N2 22219983 167105565 /nfs/dbraw/zinc/10/55/65/167105565.db2.gz FBYONXZHXASRNB-UHFFFAOYSA-N 0 0 189.214 1.774 50 0 in-vitro ADAARN CCCc1cnc(=S)[nH]c1 12359375 167105580 /nfs/dbraw/zinc/10/55/80/167105580.db2.gz YZFGTZRDMRKBBU-UHFFFAOYSA-N 0 0 154.238 1.718 50 0 ADAARN CCCc1cccnn1 114595326 167105954 /nfs/dbraw/zinc/10/59/54/167105954.db2.gz DQFWXEPAERVANT-UHFFFAOYSA-N 0 0 122.171 1.429 50 0 in-vitro ADAARN CCCc1cccc(S(N)(=O)=O)c1 39054577 167105966 /nfs/dbraw/zinc/10/59/66/167105966.db2.gz URRAWPBGQJUEGS-UHFFFAOYSA-N 0 0 199.275 1.287 50 0 ADAARN CCCc1n[nH]cc1C=O 4243541 167105986 /nfs/dbraw/zinc/10/59/86/167105986.db2.gz NIWZBRGCLHKEHG-UHFFFAOYSA-N 0 0 138.170 1.175 50 0 in-vitro ADAARN CCCc1cn[nH]c1 13547622 167106020 /nfs/dbraw/zinc/10/60/20/167106020.db2.gz YAXKXMVDJJMGRY-UHFFFAOYSA-N 0 0 110.160 1.362 50 0 in-vitro ADAARN CCCc1cnc(N)s1 8628398 167106044 /nfs/dbraw/zinc/10/60/44/167106044.db2.gz WURBKTNKFMMSGZ-UHFFFAOYSA-N 0 0 142.227 1.678 50 0 in-vitro ADAARN CCCc1n[nH]c(C)c1C(=O)OCC 38580614 167106063 /nfs/dbraw/zinc/10/60/63/167106063.db2.gz YOJNGMXAQBWTRK-UHFFFAOYSA-N 0 0 196.250 1.847 50 0 ADAARN CCCc1cnccn1 2509971 167107121 /nfs/dbraw/zinc/10/71/21/167107121.db2.gz DJLLTFRHLPVCEL-UHFFFAOYSA-N 0 0 122.171 1.429 50 0 endogenous,in-man ADAARN CCCc1ccccc1S(N)(=O)=O 36666973 167107157 /nfs/dbraw/zinc/10/71/57/167107157.db2.gz QZZZWEIWYVXIHQ-UHFFFAOYSA-N 0 0 199.275 1.287 50 0 in-vitro ADAARN CCCc1nc(C(F)F)n[nH]1 41057336 167107621 /nfs/dbraw/zinc/10/76/21/167107621.db2.gz NKJRYSOSAXTUHE-UHFFFAOYSA-N 0 0 161.155 1.695 50 0 in-vitro ADAARN CCCc1cncc(O)c1 72192707 167107908 /nfs/dbraw/zinc/10/79/08/167107908.db2.gz LAVZJGKJJZAPBI-UHFFFAOYSA-N 0 0 137.182 1.740 50 0 in-vitro ADAARN CCCc1nc(Br)n[nH]1 49584993 167109352 /nfs/dbraw/zinc/10/93/52/167109352.db2.gz QDVJLWXXTLKOGU-UHFFFAOYSA-N 0 0 190.044 1.520 50 0 in-vitro ADAARN CCCc1nc(C(=O)OCC)no1 64034259 167109371 /nfs/dbraw/zinc/10/93/71/167109371.db2.gz VLOLVNJIFAVYRC-UHFFFAOYSA-N 0 0 184.195 1.199 50 0 ADAARN CCCc1n[nH]c(C)n1 36960619 167109382 /nfs/dbraw/zinc/10/93/82/167109382.db2.gz PLSXIQIFBAFZGG-UHFFFAOYSA-N 0 0 125.175 1.066 50 0 in-vitro ADAARN CCCc1nc(Cl)n[nH]1 59386667 167109875 /nfs/dbraw/zinc/10/98/75/167109875.db2.gz GMDODCNLWYUEFV-UHFFFAOYSA-N 0 0 145.593 1.411 50 0 ADAARN CCCc1nc(C)c[nH]1 26898407 167110005 /nfs/dbraw/zinc/11/00/05/167110005.db2.gz BVGQGPWKBMTPNM-UHFFFAOYSA-N 0 0 124.187 1.671 50 0 in-vitro ADAARN CCCc1nc(Br)no1 54956986 167110063 /nfs/dbraw/zinc/11/00/63/167110063.db2.gz VEFOSXNCDRYUNJ-UHFFFAOYSA-N 0 0 191.028 1.785 50 0 in-vitro ADAARN CCCc1nc(C)c(CO)o1 238854610 167110433 /nfs/dbraw/zinc/11/04/33/167110433.db2.gz OMQYAXHUDNGRIO-UHFFFAOYSA-N 0 0 155.197 1.428 50 0 in-vitro ADAARN CCCc1nc(C(=O)OC)c[nH]1 51170873 167110458 /nfs/dbraw/zinc/11/04/58/167110458.db2.gz QDYSALTUYDMCBA-UHFFFAOYSA-N 0 0 168.196 1.149 50 0 ADAARN CCCc1nc(N)cs1 40539060 167110475 /nfs/dbraw/zinc/11/04/75/167110475.db2.gz VCJXBUNDHUSYQX-UHFFFAOYSA-N 0 0 142.227 1.678 50 0 ADAARN CCCc1nc(C)sc1CO 82426354 167110666 /nfs/dbraw/zinc/11/06/66/167110666.db2.gz MLMXQVIXPYPMON-UHFFFAOYSA-N 0 0 171.265 1.896 50 0 ADAARN CCCc1nc(CNCC)no1 19090769 167110998 /nfs/dbraw/zinc/11/09/98/167110998.db2.gz IGUZZOYJAYHHBV-UHFFFAOYSA-N 0 0 169.228 1.132 50 0 in-vitro ADAARN CCCc1nc(C)cc(NCCO)n1 6702844 167111513 /nfs/dbraw/zinc/11/15/13/167111513.db2.gz ABIPLWRKMDPWKQ-UHFFFAOYSA-N 0 0 195.266 1.142 50 0 in-vitro ADAARN CCCc1nc2ccccc2[nH]c1=O 17302404 167113673 /nfs/dbraw/zinc/11/36/73/167113673.db2.gz LNDVYFKYSASZJQ-UHFFFAOYSA-N 0 0 188.230 1.876 50 0 ADAARN CCCc1nc2ccccc2c(=O)[nH]1 18100210 167113720 /nfs/dbraw/zinc/11/37/20/167113720.db2.gz MFAZKHYKVSPPIB-UHFFFAOYSA-N 0 0 188.230 1.876 50 0 ADAARN CCCc1onc(N)c1C 45328630 167114381 /nfs/dbraw/zinc/11/43/81/167114381.db2.gz CUIQHRSAYFHDDY-UHFFFAOYSA-N 0 0 140.186 1.518 50 0 ADAARN CCCc1noc(N)c1C 26512407 167114605 /nfs/dbraw/zinc/11/46/05/167114605.db2.gz OATYHCSCDXJNRZ-UHFFFAOYSA-N 0 0 140.186 1.518 50 0 ADAARN CCCc1noc([C@@H](C)N)n1 19089565 167114699 /nfs/dbraw/zinc/11/46/99/167114699.db2.gz IRTRBCHYHFQLNX-RXMQYKEDSA-N 0 0 155.201 1.042 50 0 ADAARN CCCc1nnc2n1NC=CS2 8691810 167115373 /nfs/dbraw/zinc/11/53/73/167115373.db2.gz BKROVQVFCIGCHA-UHFFFAOYSA-N 0 0 182.252 1.170 50 0 ADAARN CCCc1noc(Cn2ccnc2)n1 65224635 167115523 /nfs/dbraw/zinc/11/55/23/167115523.db2.gz MYGWJDLUHVWJFT-UHFFFAOYSA-N 0 0 192.222 1.267 50 0 ADAARN CCCc1oc(C(=O)[O-])cc1C[NH3+] 528317 167115647 /nfs/dbraw/zinc/11/56/47/167115647.db2.gz RQZRPXLHCDGYIJ-UHFFFAOYSA-N 0 0 183.207 1.389 50 0 ADAARN CCCc1nnc2cc(Cl)ncn12 34962820 167115857 /nfs/dbraw/zinc/11/58/57/167115857.db2.gz UWLXRHGCZKWWHA-UHFFFAOYSA-N 0 0 196.641 1.730 50 0 in-vitro ADAARN CCCn1c(=O)[nH]c2ccccc21 8671824 167116044 /nfs/dbraw/zinc/11/60/44/167116044.db2.gz YNFLIDHXMNKSQR-UHFFFAOYSA-N 0 0 176.219 1.740 50 0 ADAARN CCCn1c(=N)n(N)c2ccccc21 4982399 167116653 /nfs/dbraw/zinc/11/66/53/167116653.db2.gz HDYATWOTTXYYDO-UHFFFAOYSA-N 0 0 190.250 1.046 50 0 ADAARN CCCc1nnc2[nH]c(=O)cc(C)n12 6733004 167116801 /nfs/dbraw/zinc/11/68/01/167116801.db2.gz JXTQKEONKHUQPZ-UHFFFAOYSA-N 0 0 192.222 1.091 50 0 ADAARN CCCn1cc(C=O)cn1 2510460 167117449 /nfs/dbraw/zinc/11/74/49/167117449.db2.gz VGOOENCTKLBWEI-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCCn1cc([C@H](C)O)c(C)n1 26546734 167117493 /nfs/dbraw/zinc/11/74/93/167117493.db2.gz ZQTLJRQVSSTREJ-QMMMGPOBSA-N 0 0 168.240 1.655 50 0 ADAARN CCCn1cc2c(C)cc(=O)[nH]c2n1 12398300 167117536 /nfs/dbraw/zinc/11/75/36/167117536.db2.gz YYCBBQKLZAWUFU-UHFFFAOYSA-N 0 0 191.234 1.443 50 0 ADAARN CCCn1ccc(=O)c(O)c1C 1631792 167117548 /nfs/dbraw/zinc/11/75/48/167117548.db2.gz BFUSTCYJXIZANF-UHFFFAOYSA-N 0 0 167.208 1.272 50 0 ADAARN CCCn1cc(C)c(N)n1 35655699 167117620 /nfs/dbraw/zinc/11/76/20/167117620.db2.gz TUBTUIOSVXIUCH-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 ADAARN CCCn1c(CC)n[nH]c1=S 2569116 167117779 /nfs/dbraw/zinc/11/77/79/167117779.db2.gz RJENIRVSJZXHDV-UHFFFAOYSA-N 0 0 171.269 1.913 50 0 ADAARN CCCn1cc(N[C@@H](C)COC)cn1 95991555 167117993 /nfs/dbraw/zinc/11/79/93/167117993.db2.gz AIXJRNODTHVGPI-VIFPVBQESA-N 0 0 197.282 1.740 50 0 ADAARN CCCn1ccc(C(=O)OC)n1 12395920 167117999 /nfs/dbraw/zinc/11/79/99/167117999.db2.gz AEOXTUZAVMBILO-UHFFFAOYSA-N 0 0 168.196 1.080 50 0 ADAARN CCCn1c(CO)nc2ccccc21 238326 167118073 /nfs/dbraw/zinc/11/80/73/167118073.db2.gz URDDBBVSKFVSAT-UHFFFAOYSA-N 0 0 190.246 1.939 50 0 in-vitro ADAARN CCCn1cc([C@@H](C)O)c(C)n1 26546731 167118135 /nfs/dbraw/zinc/11/81/35/167118135.db2.gz ZQTLJRQVSSTREJ-MRVPVSSYSA-N 0 0 168.240 1.655 50 0 ADAARN CCCn1cc(N[C@H](C)COC)cn1 95991556 167118147 /nfs/dbraw/zinc/11/81/47/167118147.db2.gz AIXJRNODTHVGPI-SECBINFHSA-N 0 0 197.282 1.740 50 0 ADAARN CCCn1cc[nH]c1=S 3441759 167118177 /nfs/dbraw/zinc/11/81/77/167118177.db2.gz YNDGTXJRYKRKDJ-UHFFFAOYSA-N 0 0 142.227 1.956 50 0 in-vitro ADAARN CCCn1cc(N)c(C)n1 2537956 167118260 /nfs/dbraw/zinc/11/82/60/167118260.db2.gz SJJYIHVZMQPOMY-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 ADAARN CCCn1cc(C=O)c(C2CC2)n1 12357819 167118409 /nfs/dbraw/zinc/11/84/09/167118409.db2.gz HYKCXXILVTZQBI-UHFFFAOYSA-N 0 0 178.235 1.983 50 0 ADAARN CCCn1c(SCC)n[nH]c1=O 40159192 167118957 /nfs/dbraw/zinc/11/89/57/167118957.db2.gz CMSZHWAABKAVNC-UHFFFAOYSA-N 0 0 187.268 1.093 50 0 ADAARN CCCn1cc(Cl)cn1 41367887 167119023 /nfs/dbraw/zinc/11/90/23/167119023.db2.gz UTNHOVXFLARMHW-UHFFFAOYSA-N 0 0 144.605 1.947 50 0 ADAARN CCCN1C(=S)N=NC1C1CC1 6493373 167119174 /nfs/dbraw/zinc/11/91/74/167119174.db2.gz PXLRBUHBRYMVSH-UHFFFAOYSA-N 0 0 183.280 1.854 50 0 in-vitro ADAARN CCCn1cc(C=O)c(C)n1 2584639 167119314 /nfs/dbraw/zinc/11/93/14/167119314.db2.gz NKYSSXDPPXGAIW-UHFFFAOYSA-N 0 0 152.197 1.414 50 0 in-vitro ADAARN CCCn1c(=NN)[nH]c2ccccc21 572737 167119339 /nfs/dbraw/zinc/11/93/39/167119339.db2.gz ADBLYFQPJPCKKG-UHFFFAOYSA-N 0 0 190.250 1.732 50 0 ADAARN CCCN1C(=S)N=NC1C 2569110 167119405 /nfs/dbraw/zinc/11/94/05/167119405.db2.gz YZHXROJGRJZQIT-UHFFFAOYSA-N 0 0 157.242 1.285 50 0 in-vitro ADAARN CCCn1cc(C(C)=O)c(C)n1 2390442 167119548 /nfs/dbraw/zinc/11/95/48/167119548.db2.gz OIOZUDUDABWWTP-UHFFFAOYSA-N 0 0 166.224 1.804 50 0 in-vitro ADAARN CCCn1nc(C)cc1C(=O)NCC 8733289 167120258 /nfs/dbraw/zinc/12/02/58/167120258.db2.gz AEHTVLXFJIWWFE-UHFFFAOYSA-N 0 0 195.266 1.351 50 0 ADAARN CCCn1ccc(C)n1 9418859 167120294 /nfs/dbraw/zinc/12/02/94/167120294.db2.gz WQJIUWZNPQTHSH-UHFFFAOYSA-N 0 0 124.187 1.602 50 0 ADAARN CCCn1cccc1C=O 20216298 167120606 /nfs/dbraw/zinc/12/06/06/167120606.db2.gz ZJVXXKFZMHRLLH-UHFFFAOYSA-N 0 0 137.182 1.711 50 0 in-vitro ADAARN CCCn1nc(C)cc1C(=O)OCC 9184293 167120615 /nfs/dbraw/zinc/12/06/15/167120615.db2.gz OPDLMFFGOHZYEK-UHFFFAOYSA-N 0 0 196.250 1.778 50 0 ADAARN CCCn1ccc(C=O)c1 85580804 167120770 /nfs/dbraw/zinc/12/07/70/167120770.db2.gz LZILQGJJPDKITG-UHFFFAOYSA-N 0 0 137.182 1.711 50 0 in-vitro ADAARN CCCn1ccnc1C=O 4244059 167120783 /nfs/dbraw/zinc/12/07/83/167120783.db2.gz COIFMOLQDBIKOF-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCCn1nc(C2CC2)cc1N 12398211 167121185 /nfs/dbraw/zinc/12/11/85/167121185.db2.gz RYGKCEMXHYSGMW-UHFFFAOYSA-N 0 0 165.240 1.753 50 0 ADAARN CCCn1ccc(C=O)n1 2538042 167121311 /nfs/dbraw/zinc/12/13/11/167121311.db2.gz XNRQWOQUTNBRGZ-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCCn1nc(N)cc1C 4298928 167121522 /nfs/dbraw/zinc/12/15/22/167121522.db2.gz FPMWRTXRUDPAQA-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 in-vitro ADAARN CCCn1nc(C)cc1C=O 72209919 167121542 /nfs/dbraw/zinc/12/15/42/167121542.db2.gz XMNQLJREUIWWHK-UHFFFAOYSA-N 0 0 152.197 1.414 50 0 ADAARN CCCn1cn[nH]c1=S 20583527 167121648 /nfs/dbraw/zinc/12/16/48/167121648.db2.gz CCHHCDJJRLONST-UHFFFAOYSA-N 0 0 143.215 1.351 50 0 ADAARN CCCn1nc(C)c(C=O)c1C 4186398 167121850 /nfs/dbraw/zinc/12/18/50/167121850.db2.gz YPNOCSHNEXPNTH-UHFFFAOYSA-N 0 0 166.224 1.722 50 0 in-vitro ADAARN CCCn1nc(C(=O)OCC)cc1C 26545567 167121951 /nfs/dbraw/zinc/12/19/51/167121951.db2.gz ZDUIBNWIABOEKN-UHFFFAOYSA-N 0 0 196.250 1.778 50 0 ADAARN CCCn1nc(C)c(CO)c1C 26545616 167122030 /nfs/dbraw/zinc/12/20/30/167122030.db2.gz MAZLEIJFGMDWCL-UHFFFAOYSA-N 0 0 168.240 1.402 50 0 ADAARN CCCn1ccccc1=O 2584490 167122047 /nfs/dbraw/zinc/12/20/47/167122047.db2.gz RBLWIBNMCJMLBU-UHFFFAOYSA-N 0 0 137.182 1.258 50 0 in-vitro ADAARN CCCn1ccnc1 403991 167122204 /nfs/dbraw/zinc/12/22/04/167122204.db2.gz IYVYLVCVXXCYRI-UHFFFAOYSA-N 0 0 110.160 1.293 50 0 in-vitro ADAARN CCCn1cnc(C=O)c1 38582237 167122258 /nfs/dbraw/zinc/12/22/58/167122258.db2.gz VLWJUYLXFWFDSW-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCCn1nc(C)cc1N 815694 167122318 /nfs/dbraw/zinc/12/23/18/167122318.db2.gz MTCLLJFZYXMFAX-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 in-vitro ADAARN CCCn1cccc1 14684328 167122587 /nfs/dbraw/zinc/12/25/87/167122587.db2.gz MFGOZCIHXVFZBC-UHFFFAOYSA-N 0 0 109.172 1.898 50 0 ADAARN CCCn1nc(C)c(N)c1C 2537954 167122632 /nfs/dbraw/zinc/12/26/32/167122632.db2.gz XUIRYBSONPAXHG-UHFFFAOYSA-N 0 0 153.229 1.492 50 0 in-vitro ADAARN CCCn1cnc2ccccc2c1=O 12415294 167122733 /nfs/dbraw/zinc/12/27/33/167122733.db2.gz XUULXKORCSQLNN-UHFFFAOYSA-N 0 0 188.230 1.807 50 0 ADAARN CCCn1cccc1C(=O)OC 60068189 167122770 /nfs/dbraw/zinc/12/27/70/167122770.db2.gz UIJLZYYUXCXFCL-UHFFFAOYSA-N 0 0 167.208 1.685 50 0 in-vitro ADAARN CCCn1nc(C)c(Cl)c1N 12357779 167122840 /nfs/dbraw/zinc/12/28/40/167122840.db2.gz MNHBHSOCKFZSQP-UHFFFAOYSA-N 0 0 173.647 1.837 50 0 ADAARN CCCn1cccn1 11920572 167122861 /nfs/dbraw/zinc/12/28/61/167122861.db2.gz BDMFEFZOOOYCKN-UHFFFAOYSA-N 0 0 110.160 1.293 50 0 in-vitro ADAARN CCCn1cncc1C=O 38415716 167122887 /nfs/dbraw/zinc/12/28/87/167122887.db2.gz CZNHVLOXIAQFJC-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 ADAARN CCCn1nc(C)cc1C 12394980 167122930 /nfs/dbraw/zinc/12/29/30/167122930.db2.gz YEAZWCVKENKOLV-UHFFFAOYSA-N 0 0 138.214 1.910 50 0 in-vitro ADAARN CCCn1ncnc1Br 72109536 167123177 /nfs/dbraw/zinc/12/31/77/167123177.db2.gz XWVHCGNAOYDRTE-UHFFFAOYSA-N 0 0 190.044 1.451 50 0 in-vitro ADAARN CCCn1ncc(N)c1C 2537957 167123323 /nfs/dbraw/zinc/12/33/23/167123323.db2.gz YDRLQVQRWYCBKR-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 ADAARN CCCn1nccc1C(=O)OC 22637779 167123559 /nfs/dbraw/zinc/12/35/59/167123559.db2.gz AYIMQUVIXIVDOQ-UHFFFAOYSA-N 0 0 168.196 1.080 50 0 ADAARN CCCn1ncc(C=O)c1C1CC1 20314720 167123577 /nfs/dbraw/zinc/12/35/77/167123577.db2.gz RVXFUNQEPPUAPL-UHFFFAOYSA-N 0 0 178.235 1.983 50 0 ADAARN CCCn1ncc(C(C)=O)c1C 2390443 167123683 /nfs/dbraw/zinc/12/36/83/167123683.db2.gz HNHSSZURMHIKRN-UHFFFAOYSA-N 0 0 166.224 1.804 50 0 in-vitro ADAARN CCCn1nnc2ccccc21 5311330 167123839 /nfs/dbraw/zinc/12/38/39/167123839.db2.gz KMHKYOIGRHFJBP-UHFFFAOYSA-N 0 0 161.208 1.841 50 0 ADAARN CCN(C(=O)C1CCC1)C1CC1 65475311 167123893 /nfs/dbraw/zinc/12/38/93/167123893.db2.gz NISYAQHWWNYYRC-UHFFFAOYSA-N 0 0 167.252 1.797 50 0 ADAARN CCCn1ncc(C=O)c1C 895957 167124026 /nfs/dbraw/zinc/12/40/26/167124026.db2.gz AUAXPAUSORRXAT-UHFFFAOYSA-N 0 0 152.197 1.414 50 0 in-vitro ADAARN CCN(C#N)c1nc(C)cc(C)n1 3285889 167124400 /nfs/dbraw/zinc/12/44/00/167124400.db2.gz VGAMRJLOQZUTHM-UHFFFAOYSA-N 0 0 176.223 1.401 50 0 ADAARN CCCn1ncc(C(=O)OCC)c1N 40926783 167124444 /nfs/dbraw/zinc/12/44/44/167124444.db2.gz BPKQWZGQNUHBDW-UHFFFAOYSA-N 0 0 197.238 1.052 50 0 ADAARN CCCn1nccc1C 12395014 167124527 /nfs/dbraw/zinc/12/45/27/167124527.db2.gz QSXMOLQKFYLQAJ-UHFFFAOYSA-N 0 0 124.187 1.602 50 0 in-vitro ADAARN CCCn1nnc2ccccc2c1=O 482075 167124560 /nfs/dbraw/zinc/12/45/60/167124560.db2.gz URTNYDOSUYKMJN-UHFFFAOYSA-N 0 0 189.218 1.202 50 0 ADAARN CCCn1ncc(N)c1C1CC1 20314687 167124799 /nfs/dbraw/zinc/12/47/99/167124799.db2.gz WXZWFYKPTVKLBG-UHFFFAOYSA-N 0 0 165.240 1.753 50 0 in-vitro ADAARN CCN(C#N)Cc1ccccc1 39424436 167124817 /nfs/dbraw/zinc/12/48/17/167124817.db2.gz UIBVIQQVYSPOIG-UHFFFAOYSA-N 0 0 160.220 1.990 50 0 ADAARN CCCn1nccc1Cl 95094214 167124847 /nfs/dbraw/zinc/12/48/47/167124847.db2.gz RLFLQBNVRRIQLR-UHFFFAOYSA-N 0 0 144.605 1.947 50 0 ADAARN CCCn1nccc1C=O 2538045 167125206 /nfs/dbraw/zinc/12/52/06/167125206.db2.gz RADYDRNLVYMXFZ-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCCn1ncc(C)c1N 806923 167125439 /nfs/dbraw/zinc/12/54/39/167125439.db2.gz KUKRPMVQKPWSLT-UHFFFAOYSA-N 0 0 139.202 1.184 50 0 in-vitro ADAARN CCN(C#N)c1ccccc1 39189078 167125931 /nfs/dbraw/zinc/12/59/31/167125931.db2.gz JOVPBMWDCCBPJH-UHFFFAOYSA-N 0 0 146.193 1.994 50 0 ADAARN CCN(C(=O)[C@H]1CCCO1)C1CC1 65520642 167126498 /nfs/dbraw/zinc/12/64/98/167126498.db2.gz YNQDUYVRCFVVMD-SECBINFHSA-N 0 0 183.251 1.176 50 0 ADAARN CCN(C(=O)[C@@H](C)O)C1CCCCC1 8428306 167126543 /nfs/dbraw/zinc/12/65/43/167126543.db2.gz MXPDXEJUBACFCK-SECBINFHSA-N 0 0 199.294 1.548 50 0 ADAARN CCN(C(=O)c1ccncc1)C1CC1 32760900 167126765 /nfs/dbraw/zinc/12/67/65/167126765.db2.gz RAGGTNMWKSEDRJ-UHFFFAOYSA-N 0 0 190.246 1.706 50 0 ADAARN CCN(C(=O)c1ccoc1)C1CC1 40059707 167126891 /nfs/dbraw/zinc/12/68/91/167126891.db2.gz ZGBIOVZFWCOKKP-UHFFFAOYSA-N 0 0 179.219 1.904 50 0 ADAARN CCN(C(=O)COC)c1ccccc1 59014329 167126978 /nfs/dbraw/zinc/12/69/78/167126978.db2.gz LOFIYTFADYWMTH-UHFFFAOYSA-N 0 0 193.246 1.686 50 0 ADAARN CCN(C(=O)[C@H](C)O)C1CCCCC1 8428307 167127972 /nfs/dbraw/zinc/12/79/72/167127972.db2.gz MXPDXEJUBACFCK-VIFPVBQESA-N 0 0 199.294 1.548 50 0 ADAARN CCN(C(=O)c1cccnc1)C1CC1 32760902 167128394 /nfs/dbraw/zinc/12/83/94/167128394.db2.gz DDTNADVOJCJMKQ-UHFFFAOYSA-N 0 0 190.246 1.706 50 0 ADAARN CCN(C(=O)[C@@H]1CCCO1)C1CC1 65520639 167128415 /nfs/dbraw/zinc/12/84/15/167128415.db2.gz YNQDUYVRCFVVMD-VIFPVBQESA-N 0 0 183.251 1.176 50 0 ADAARN CCN(C(C)=O)c1nc(C=O)cs1 4219151 167130561 /nfs/dbraw/zinc/13/05/61/167130561.db2.gz XAHVCILBDCZWKV-UHFFFAOYSA-N 0 0 198.247 1.328 50 0 in-vitro ADAARN CCN(C(N)=O)c1ccccc1C 399329 167131373 /nfs/dbraw/zinc/13/13/73/167131373.db2.gz DVVVPMHPSRJZQX-UHFFFAOYSA-N 0 0 178.235 1.900 50 0 ADAARN CCN(C)C(=O)N(C)CC 98209952 167134621 /nfs/dbraw/zinc/13/46/21/167134621.db2.gz CJKFVHIAEZFRKY-UHFFFAOYSA-N 0 0 144.218 1.010 50 0 in-vitro ADAARN CCN(C)C(=O)Nc1cnns1 97117658 167137076 /nfs/dbraw/zinc/13/70/76/167137076.db2.gz QLQDSUQMKOCUQL-UHFFFAOYSA-N 0 0 186.240 1.022 50 0 ADAARN CCN(C)C(=O)c1cccnc1Cl 37023342 167140432 /nfs/dbraw/zinc/14/04/32/167140432.db2.gz OKOCIHPHSMRJDK-UHFFFAOYSA-N 0 0 198.653 1.827 50 0 ADAARN CCN(C)C(=O)c1cccc(O)c1 37079159 167141064 /nfs/dbraw/zinc/14/10/64/167141064.db2.gz INBLQYLHYIEKCJ-UHFFFAOYSA-N 0 0 179.219 1.484 50 0 in-vitro ADAARN CCN(C)C(=O)c1ccc(Cl)nc1 37023290 167141920 /nfs/dbraw/zinc/14/19/20/167141920.db2.gz KRBIGUVPPLFHHE-UHFFFAOYSA-N 0 0 198.653 1.827 50 0 ADAARN CCN(C)C(=O)c1cccc(N)c1 37078066 167142120 /nfs/dbraw/zinc/14/21/20/167142120.db2.gz URNKFNQWYLXELN-UHFFFAOYSA-N 0 0 178.235 1.361 50 0 in-vitro ADAARN CC[N@H+](C)[C@@H](C(=O)[O-])c1ccccc1 37079062 167143572 /nfs/dbraw/zinc/14/35/72/167143572.db2.gz ZJVJPPNOQCMEPI-SNVBAGLBSA-N 0 0 193.246 1.764 50 0 in-vitro ADAARN CC[N@H+](C)[C@H](C(=O)[O-])c1ccccc1 37079061 167144294 /nfs/dbraw/zinc/14/42/94/167144294.db2.gz ZJVJPPNOQCMEPI-JTQLQIEISA-N 0 0 193.246 1.764 50 0 in-vitro ADAARN CCN(C)c1ccccn1 2525324 167148424 /nfs/dbraw/zinc/14/84/24/167148424.db2.gz MKTSSBCZDAXGGO-UHFFFAOYSA-N 0 0 136.198 1.538 50 0 in-vitro ADAARN CCN(C)c1ccc(CO)cc1 37079079 167148800 /nfs/dbraw/zinc/14/88/00/167148800.db2.gz KHXFYHWQFAZTRO-UHFFFAOYSA-N 0 0 165.236 1.635 50 0 ADAARN CCN(C)c1cccc(N)c1 37078319 167149275 /nfs/dbraw/zinc/14/92/75/167149275.db2.gz IQJLENCEZNJXRS-UHFFFAOYSA-N 0 0 150.225 1.725 50 0 in-vitro ADAARN CCN(C)c1ccccc1N 37078332 167149770 /nfs/dbraw/zinc/14/97/70/167149770.db2.gz KWMGUQRDALNQKN-UHFFFAOYSA-N 0 0 150.225 1.725 50 0 in-vitro ADAARN CCN(C)c1ccc(C=O)cn1 40538629 167149967 /nfs/dbraw/zinc/14/99/67/167149967.db2.gz CGMPPLHVHNJTEB-UHFFFAOYSA-N 0 0 164.208 1.350 50 0 in-vitro ADAARN CCN(C)c1ccnc(Cl)n1 19092894 167150326 /nfs/dbraw/zinc/15/03/26/167150326.db2.gz WYVQCIMGZVVQER-UHFFFAOYSA-N 0 0 171.631 1.586 50 0 in-vitro ADAARN CCN(C)c1ccc(N)cn1 37078331 167151001 /nfs/dbraw/zinc/15/10/01/167151001.db2.gz PCOIODSNSWYQHK-UHFFFAOYSA-N 0 0 151.213 1.120 50 0 ADAARN CCN(C)c1ccc(C=O)cc1 19093001 167151029 /nfs/dbraw/zinc/15/10/29/167151029.db2.gz JHKGPGMTHIYKKK-UHFFFAOYSA-N 0 0 163.220 1.955 50 0 in-vitro ADAARN CCN(C)c1cc(Cl)ncn1 19092984 167152025 /nfs/dbraw/zinc/15/20/25/167152025.db2.gz IAYZJRGBWVGUBB-UHFFFAOYSA-N 0 0 171.631 1.586 50 0 in-vitro ADAARN CCN(CC(=O)OC)Cc1ccco1 42255197 167158610 /nfs/dbraw/zinc/15/86/10/167158610.db2.gz JQAPBDQSCBKCSS-UHFFFAOYSA-N 0 0 197.234 1.275 50 0 ADAARN CCN(CC)C(=O)CC[C@H]1CCCO1 40073379 167160578 /nfs/dbraw/zinc/16/05/78/167160578.db2.gz CAUHCEYEJHVSQN-SNVBAGLBSA-N 0 0 199.294 1.814 50 0 ADAARN CCN(CC)C(=O)Nc1cccnc1 40012755 167160790 /nfs/dbraw/zinc/16/07/90/167160790.db2.gz RHUQFGFZGDNNIW-UHFFFAOYSA-N 0 0 193.250 1.955 50 0 ADAARN CCN(CC)C(=O)C1CC1 3096024 167161007 /nfs/dbraw/zinc/16/10/07/167161007.db2.gz VZLNARVNYHVMHK-UHFFFAOYSA-N 0 0 141.214 1.265 50 0 ADAARN CCN(CC)C(=O)N1CCCCC1 1737644 167161220 /nfs/dbraw/zinc/16/12/20/167161220.db2.gz YYERFRCBHRNMTB-UHFFFAOYSA-N 0 0 184.283 1.934 50 0 ADAARN CCN(CC)C(=O)C(F)(F)F 1653233 167161274 /nfs/dbraw/zinc/16/12/74/167161274.db2.gz CODXZFSZJFCVBE-UHFFFAOYSA-N 0 0 169.146 1.417 50 0 in-vitro ADAARN CCN(CC)C(=O)CC[C@@H]1CCCO1 40073378 167161311 /nfs/dbraw/zinc/16/13/11/167161311.db2.gz CAUHCEYEJHVSQN-JTQLQIEISA-N 0 0 199.294 1.814 50 0 ADAARN CCN(CC)C(=O)N(CC)CC 391937 167161406 /nfs/dbraw/zinc/16/14/06/167161406.db2.gz UWHSPZZUAYSGTB-UHFFFAOYSA-N 0 0 172.272 1.790 50 0 in-vitro ADAARN CCN(CC)C(=O)CCC(C)=O 1687986 167161745 /nfs/dbraw/zinc/16/17/45/167161745.db2.gz VDRYTURBQHVHLA-UHFFFAOYSA-N 0 0 171.240 1.224 50 0 ADAARN CCN(CC)C(=O)[C@@H]1CCCO1 5597811 167162123 /nfs/dbraw/zinc/16/21/23/167162123.db2.gz VJQWZUYIVOPYHF-QMMMGPOBSA-N 0 0 171.240 1.034 50 0 ADAARN CCN(CC)C(F)(F)F 39259573 167162726 /nfs/dbraw/zinc/16/27/26/167162726.db2.gz FLAUPKROWSGZNB-UHFFFAOYSA-N 0 0 141.136 1.848 50 0 ADAARN CCN(CC)C(=O)c1cccc(O)c1 19837004 167162816 /nfs/dbraw/zinc/16/28/16/167162816.db2.gz QDQUCSOCEMEZOC-UHFFFAOYSA-N 0 0 193.246 1.874 50 0 in-vitro ADAARN CCN(CC)C(=O)c1cc(C)no1 6738081 167162856 /nfs/dbraw/zinc/16/28/56/167162856.db2.gz VJHBSTACGXETFD-UHFFFAOYSA-N 0 0 182.223 1.465 50 0 ADAARN CCN(CC)C(=O)c1ccc(C)nc1 32895422 167162974 /nfs/dbraw/zinc/16/29/74/167162974.db2.gz CWAIWRBWQYOCRI-UHFFFAOYSA-N 0 0 192.262 1.872 50 0 ADAARN CCN(CC)C(=O)c1ccco1 573325 167163036 /nfs/dbraw/zinc/16/30/36/167163036.db2.gz YHJBAAKEBOWCDY-UHFFFAOYSA-N 0 0 167.208 1.762 50 0 ADAARN CCN(CC)C(=O)c1ccc(N)cc1 484776 167163372 /nfs/dbraw/zinc/16/33/72/167163372.db2.gz RNVOPVJRSRXPSX-UHFFFAOYSA-N 0 0 192.262 1.751 50 0 in-vitro ADAARN CCN(CC)C(=O)c1cccc(N)c1 394110 167163447 /nfs/dbraw/zinc/16/34/47/167163447.db2.gz PECCRTHITMTOJM-UHFFFAOYSA-N 0 0 192.262 1.751 50 0 ADAARN CCN(CC)C(=O)c1ccccn1 1865500 167163509 /nfs/dbraw/zinc/16/35/09/167163509.db2.gz JVHYAWQPQKVMGV-UHFFFAOYSA-N 0 0 178.235 1.564 50 0 ADAARN CCN(CC)C(=O)c1csc(N)n1 4674134 167163546 /nfs/dbraw/zinc/16/35/46/167163546.db2.gz YGVUISAPVBBKHQ-UHFFFAOYSA-N 0 0 199.279 1.207 50 0 ADAARN CCN(CC)C(=S)N(CC)CC 14766415 167163630 /nfs/dbraw/zinc/16/36/30/167163630.db2.gz ZSPQVOFATJEJMT-UHFFFAOYSA-N 0 0 188.340 1.955 50 0 in-vitro ADAARN CCN(CC)C(=O)c1ccc[nH]1 32814934 167163639 /nfs/dbraw/zinc/16/36/39/167163639.db2.gz MZLADEFDSLWZCD-UHFFFAOYSA-N 0 0 166.224 1.497 50 0 ADAARN CCN(CC)C(=O)c1cnc(C)cn1 12852745 167163694 /nfs/dbraw/zinc/16/36/94/167163694.db2.gz ZEGBVDPNLVGPAG-UHFFFAOYSA-N 0 0 193.250 1.267 50 0 ADAARN CCN(CC)C(=O)c1coc(C)n1 22538282 167163700 /nfs/dbraw/zinc/16/37/00/167163700.db2.gz NLDARBKAGNVNPO-UHFFFAOYSA-N 0 0 182.223 1.465 50 0 ADAARN CCN(CC)C(=O)[C@H]1CCCO1 5597815 167163734 /nfs/dbraw/zinc/16/37/34/167163734.db2.gz VJQWZUYIVOPYHF-MRVPVSSYSA-N 0 0 171.240 1.034 50 0 ADAARN CCN(CC)C(=O)c1ccoc1 15219926 167163836 /nfs/dbraw/zinc/16/38/36/167163836.db2.gz UHSKIRZPFSOLEW-UHFFFAOYSA-N 0 0 167.208 1.762 50 0 ADAARN CCN(CC)C(=O)c1ccncc1 1691733 167163994 /nfs/dbraw/zinc/16/39/94/167163994.db2.gz CDQAJSRQKGFYDY-UHFFFAOYSA-N 0 0 178.235 1.564 50 0 in-vitro ADAARN CCN(CC)C(=O)c1cccc(C)n1 32909075 167164077 /nfs/dbraw/zinc/16/40/77/167164077.db2.gz LLIKDQNTBUSWSD-UHFFFAOYSA-N 0 0 192.262 1.872 50 0 ADAARN CCN(CC)C(=O)c1ccccc1O 406334 167164156 /nfs/dbraw/zinc/16/41/56/167164156.db2.gz ZVYXEXAXXWINEH-UHFFFAOYSA-N 0 0 193.246 1.874 50 0 in-vitro ADAARN CCN(CC)C(=O)c1ccccc1N 9330623 167164267 /nfs/dbraw/zinc/16/42/67/167164267.db2.gz KHEWLEXQLKPLGN-UHFFFAOYSA-N 0 0 192.262 1.751 50 0 in-vitro ADAARN CCN(CC)C(=O)c1cccc(F)n1 72233289 167164341 /nfs/dbraw/zinc/16/43/41/167164341.db2.gz ZRCFWVFMFZRDIG-UHFFFAOYSA-N 0 0 196.225 1.703 50 0 ADAARN CCN(CC)C(=O)c1cccnc1 1814 167164581 /nfs/dbraw/zinc/16/45/81/167164581.db2.gz NCYVXEGFNDZQCU-UHFFFAOYSA-N 0 0 178.235 1.564 50 0 in-man ADAARN CCN(CC)C(=O)c1ccnc(C)n1 65516536 167164591 /nfs/dbraw/zinc/16/45/91/167164591.db2.gz MBLSTDCRYDGJKF-UHFFFAOYSA-N 0 0 193.250 1.267 50 0 ADAARN CCN(CC)C(=O)c1ccc(O)cc1 3640991 167164778 /nfs/dbraw/zinc/16/47/78/167164778.db2.gz WLRVSRJKZYZCJY-UHFFFAOYSA-N 0 0 193.246 1.874 50 0 in-vitro ADAARN CC[NH+](CC)CCSCC(=O)[O-] 19258709 167165956 /nfs/dbraw/zinc/16/59/56/167165956.db2.gz RDRAHLHBWBXXLH-UHFFFAOYSA-N 0 0 191.296 1.146 50 0 in-vitro ADAARN CC[NH+](CC)C[C@@H](C)C(=O)[O-] 35759274 167166256 /nfs/dbraw/zinc/16/62/56/167166256.db2.gz VHSXFBBONITFLH-SSDOTTSWSA-N 0 0 159.229 1.049 50 0 ADAARN CC[NH+](CC)CCCC(=O)[O-] 2000454 167167120 /nfs/dbraw/zinc/16/71/20/167167120.db2.gz XUDAWBWSOYRMRW-UHFFFAOYSA-N 0 0 159.229 1.193 50 0 ADAARN CC[NH+](CC)C[C@H](C)C(=O)[O-] 35759277 167168678 /nfs/dbraw/zinc/16/86/78/167168678.db2.gz VHSXFBBONITFLH-ZETCQYMHSA-N 0 0 159.229 1.049 50 0 ADAARN CCN(CC)N=O 3875370 167170252 /nfs/dbraw/zinc/17/02/52/167170252.db2.gz WBNQDOYYEUMPFS-UHFFFAOYSA-N 0 0 102.137 1.010 50 0 in-vitro ADAARN CC[NH+](CC)Cc1ccc(C(=O)[O-])o1 316388 167170418 /nfs/dbraw/zinc/17/04/18/167170418.db2.gz ALYTXWLGZOQUNG-UHFFFAOYSA-N 0 0 197.234 1.820 50 0 ADAARN CC[NH+](CC)Cc1cc(C(=O)[O-])co1 3184340 167170506 /nfs/dbraw/zinc/17/05/06/167170506.db2.gz OZEIPEKRWRKJII-UHFFFAOYSA-N 0 0 197.234 1.820 50 0 ADAARN CCN(CC)OCCCOC(C)=O 45069030 167171564 /nfs/dbraw/zinc/17/15/64/167171564.db2.gz DUEQXNXONJWORT-UHFFFAOYSA-N 0 0 189.255 1.213 50 0 ADAARN CCN(CC)c1ccc(Cl)nn1 35605611 167172776 /nfs/dbraw/zinc/17/27/76/167172776.db2.gz CLUVHLIUOIFYEE-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 ADAARN CCN(CC)c1ccc(CO)cn1 4287674 167172995 /nfs/dbraw/zinc/17/29/95/167172995.db2.gz OMGIPGLZKJOJSG-UHFFFAOYSA-N 0 0 180.251 1.420 50 0 in-vitro ADAARN CCN(CC)c1ccc(C=O)o1 248321 167173489 /nfs/dbraw/zinc/17/34/89/167173489.db2.gz CSLVNCXGGVYESC-UHFFFAOYSA-N 0 0 167.208 1.938 50 0 in-vitro ADAARN CCN(CC)c1cc(Cl)ncn1 15021389 167173704 /nfs/dbraw/zinc/17/37/04/167173704.db2.gz RMAAMMALNLYICW-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 in-vitro ADAARN CCN(CC)c1ccc(C=O)cn1 20231038 167173908 /nfs/dbraw/zinc/17/39/08/167173908.db2.gz PCISUIMHLSRKGR-UHFFFAOYSA-N 0 0 178.235 1.740 50 0 in-vitro ADAARN CC[NH+](CC)[C@H](C(=O)[O-])C(C)C 21514119 167174138 /nfs/dbraw/zinc/17/41/38/167174138.db2.gz XUWHRJBRJWTAPR-QMMMGPOBSA-N 0 0 173.256 1.437 50 0 biogenic ADAARN CC[NH+](CC)[C@H](C)CC(=O)[O-] 35751200 167174472 /nfs/dbraw/zinc/17/44/72/167174472.db2.gz CIXVSNIDDROFGR-SSDOTTSWSA-N 0 0 159.229 1.191 50 0 ADAARN CCN(CC)c1cncc(Cl)n1 15021387 167175368 /nfs/dbraw/zinc/17/53/68/167175368.db2.gz RCKIIPAATCGXKE-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 in-vitro ADAARN CCN(CC)c1nccnc1Cl 43537494 167175544 /nfs/dbraw/zinc/17/55/44/167175544.db2.gz PRQQDESKYWHOCF-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 ADAARN CCN(CC)c1ncccc1N 20317377 167175554 /nfs/dbraw/zinc/17/55/54/167175554.db2.gz WSKZNAZWRSCWDO-UHFFFAOYSA-N 0 0 165.240 1.510 50 0 ADAARN CCN(CC)c1ccccn1 1656256 167175604 /nfs/dbraw/zinc/17/56/04/167175604.db2.gz XRPITCBWOUOJTH-UHFFFAOYSA-N 0 0 150.225 1.928 50 0 in-vitro ADAARN CCN(CC)c1ccnc(Cl)n1 39267863 167175730 /nfs/dbraw/zinc/17/57/30/167175730.db2.gz IJBXLOODPFVVJL-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 ADAARN CCN(CC)c1nccc(Cl)n1 40887733 167175941 /nfs/dbraw/zinc/17/59/41/167175941.db2.gz MVNADFZYWTVRNK-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 ADAARN CCN(CC)c1ncc2[nH]cnc2n1 95644296 167176235 /nfs/dbraw/zinc/17/62/35/167176235.db2.gz AEKLNDWDOJGCQM-UHFFFAOYSA-N 0 0 191.238 1.199 50 0 in-vitro ADAARN CCN(CC)c1nc(C)cc(C)n1 182875 167176352 /nfs/dbraw/zinc/17/63/52/167176352.db2.gz APWZBEPOARUTTN-UHFFFAOYSA-N 0 0 179.267 1.940 50 0 ADAARN CCN(CC)c1ncc(C=O)s1 3885094 167177030 /nfs/dbraw/zinc/17/70/30/167177030.db2.gz KMNXYBHVYDCCNC-UHFFFAOYSA-N 0 0 184.264 1.802 50 0 in-vitro ADAARN CCN(CC)c1ccc(N)cn1 19093073 167177156 /nfs/dbraw/zinc/17/71/56/167177156.db2.gz OBNDQWYYQMAJDN-UHFFFAOYSA-N 0 0 165.240 1.510 50 0 in-vitro ADAARN CCN(CC)c1nccs1 3411359 167177306 /nfs/dbraw/zinc/17/73/06/167177306.db2.gz FMPDLFJFQAPPGK-UHFFFAOYSA-N 0 0 156.254 1.989 50 0 ADAARN CCN(CCCO)CC(F)(F)F 42778292 167179584 /nfs/dbraw/zinc/17/95/84/167179584.db2.gz SHANLXGSKSYCMK-UHFFFAOYSA-N 0 0 185.189 1.253 50 0 in-vitro ADAARN CCN(CCO)C(=O)OC(C)(C)C 2540506 167182612 /nfs/dbraw/zinc/18/26/12/167182612.db2.gz OPSQZIGTEBZROY-UHFFFAOYSA-N 0 0 189.255 1.236 50 0 in-vitro ADAARN CCN(CCO)c1ccc(N)cc1F 37897175 167187248 /nfs/dbraw/zinc/18/72/48/167187248.db2.gz LTRYPXWHWOBGLS-UHFFFAOYSA-N 0 0 198.241 1.227 50 0 ADAARN CCN(CCO)c1ccccc1N 37897167 167187421 /nfs/dbraw/zinc/18/74/21/167187421.db2.gz VXVRDSXRNZTBTK-UHFFFAOYSA-N 0 0 180.251 1.087 50 0 ADAARN CCN(CCO)c1ccc(C)cc1N 37897179 167187438 /nfs/dbraw/zinc/18/74/38/167187438.db2.gz DVDXCMZFHGRWDR-UHFFFAOYSA-N 0 0 194.278 1.396 50 0 ADAARN CCN(CCO)c1ccc(F)cc1N 37897173 167187907 /nfs/dbraw/zinc/18/79/07/167187907.db2.gz VPJJHUUVPAYMMI-UHFFFAOYSA-N 0 0 198.241 1.227 50 0 ADAARN CCN(CCO)c1ccc(C)cc1 406662 167188950 /nfs/dbraw/zinc/18/89/50/167188950.db2.gz WULPPMCTKHSRAO-UHFFFAOYSA-N 0 0 179.263 1.814 50 0 ADAARN CCN(CCO)c1ccc(N)cc1C 5158642 167189893 /nfs/dbraw/zinc/18/98/93/167189893.db2.gz FXWLIOZHGLWASU-UHFFFAOYSA-N 0 0 194.278 1.396 50 0 ADAARN CCN(CCO)c1cccc(C)c1 388181 167190123 /nfs/dbraw/zinc/19/01/23/167190123.db2.gz KRNUKKZDGDAWBF-UHFFFAOYSA-N 0 0 179.263 1.814 50 0 in-vitro ADAARN CCN(CCO)c1ccc(N)c(C)c1 394925 167190126 /nfs/dbraw/zinc/19/01/26/167190126.db2.gz QTLHLXYADXCVCF-UHFFFAOYSA-N 0 0 194.278 1.396 50 0 ADAARN CCN(CCO)c1ccccc1 388116 167190617 /nfs/dbraw/zinc/19/06/17/167190617.db2.gz HYVGFUIWHXLVNV-UHFFFAOYSA-N 0 0 165.236 1.505 50 0 in-vitro ADAARN CCN(N)C(=S)Nc1ccccc1 3260386 167192425 /nfs/dbraw/zinc/19/24/25/167192425.db2.gz ZEQBREUAUWXHOJ-UHFFFAOYSA-N 0 0 195.291 1.579 50 0 ADAARN CCN(Cc1ccccc1N)C(C)=O 32627221 167194483 /nfs/dbraw/zinc/19/44/83/167194483.db2.gz RPPMJECFFYZQPT-UHFFFAOYSA-N 0 0 192.262 1.637 50 0 in-vitro ADAARN CCN(Cc1cccc(N)c1)C(C)=O 32627123 167194568 /nfs/dbraw/zinc/19/45/68/167194568.db2.gz VPGBTQVDCINHEH-UHFFFAOYSA-N 0 0 192.262 1.637 50 0 in-vitro ADAARN CCN(N)c1ccccc1C 2518357 167194994 /nfs/dbraw/zinc/19/49/94/167194994.db2.gz FGGBNBLMSDRPEA-UHFFFAOYSA-N 0 0 150.225 1.695 50 0 in-vitro ADAARN CCN(c1ccccc1)S(C)(=O)=O 340503 167195101 /nfs/dbraw/zinc/19/51/01/167195101.db2.gz MFRPSQUJLQLXJD-UHFFFAOYSA-N 0 0 199.275 1.473 50 0 ADAARN CCNC(C)=CC(=O)OCC 95851149 167195292 /nfs/dbraw/zinc/19/52/92/167195292.db2.gz MRDCWMLXFWVCIR-VOTSOKGWSA-N 0 0 157.213 1.063 50 0 ADAARN CCN(N)c1ccccc1 1845872 167195659 /nfs/dbraw/zinc/19/56/59/167195659.db2.gz NQSIARGGPGHMCG-UHFFFAOYSA-N 0 0 136.198 1.387 50 0 in-vitro ADAARN CCN(N=O)C(C)(C)C 27876191 167195834 /nfs/dbraw/zinc/19/58/34/167195834.db2.gz AEMBWNDIEFEPTH-UHFFFAOYSA-N 0 0 130.191 1.788 50 0 in-vitro ADAARN CCN(N)c1cccc(C)c1 2518358 167196042 /nfs/dbraw/zinc/19/60/42/167196042.db2.gz KSNDNKBQRCZUFZ-UHFFFAOYSA-N 0 0 150.225 1.695 50 0 in-vitro ADAARN CCN(N)c1ccc(C)cc1 2518359 167196125 /nfs/dbraw/zinc/19/61/25/167196125.db2.gz IFARRRGGHHADCF-UHFFFAOYSA-N 0 0 150.225 1.695 50 0 in-vitro ADAARN CCN(N=O)C(C)C 5649566 167196213 /nfs/dbraw/zinc/19/62/13/167196213.db2.gz VGGZTNNNXAUZLB-UHFFFAOYSA-N 0 0 116.164 1.398 50 0 ADAARN CCN1C(=O)Cc2cc(N)ccc21 11755822 167197529 /nfs/dbraw/zinc/19/75/29/167197529.db2.gz PYVVLSILSIVNQC-UHFFFAOYSA-N 0 0 176.219 1.178 50 0 in-vitro ADAARN CCN1C(=O)c2ccc(F)cc2C1=O 198107 167197584 /nfs/dbraw/zinc/19/75/84/167197584.db2.gz ZZSUZRPIDCYSPM-UHFFFAOYSA-N 0 0 193.177 1.442 50 0 ADAARN CCN1C(=O)[C@@H](N)c2ccccc21 96068590 167197641 /nfs/dbraw/zinc/19/76/41/167197641.db2.gz PNRCXKLDZREYFW-VIFPVBQESA-N 0 0 176.219 1.053 50 0 in-vitro ADAARN CCN1C(=O)Cc2cc(OC)ccc21 96026271 167198250 /nfs/dbraw/zinc/19/82/50/167198250.db2.gz XOPWNYWRNPHVME-UHFFFAOYSA-N 0 0 191.230 1.604 50 0 ADAARN CCN1C(=O)Cc2ccccc21 1648314 167198487 /nfs/dbraw/zinc/19/84/87/167198487.db2.gz VSMXLKGFTKFOSB-UHFFFAOYSA-N 0 0 161.204 1.596 50 0 ADAARN CCN1C(=O)NC2(CCCCC2)C1=O 12950517 167199051 /nfs/dbraw/zinc/19/90/51/167199051.db2.gz IUTDSMIDBZWKNQ-UHFFFAOYSA-N 0 0 196.250 1.261 50 0 ADAARN CCN1C=CN(C)[C@@H]1C 100241956 167199113 /nfs/dbraw/zinc/19/91/13/167199113.db2.gz WDXRMHIGMAONJV-ZETCQYMHSA-N 0 0 126.203 1.071 50 0 ADAARN CCN1C(=O)[C@@H](N)c2cc(C)ccc21 19944078 167199214 /nfs/dbraw/zinc/19/92/14/167199214.db2.gz DIFLSZHBDJULRQ-JTQLQIEISA-N 0 0 190.246 1.361 50 0 in-vitro ADAARN CCN1C(=O)[C@H](N)c2ccccc21 19944015 167199315 /nfs/dbraw/zinc/19/93/15/167199315.db2.gz PNRCXKLDZREYFW-SECBINFHSA-N 0 0 176.219 1.053 50 0 in-vitro ADAARN CCN1C(=O)c2ccccc2C1=O 333252 167199578 /nfs/dbraw/zinc/19/95/78/167199578.db2.gz JZDSOQSUCWVBMV-UHFFFAOYSA-N 0 0 175.187 1.303 50 0 ADAARN CCN1C(=O)Cc2cc(F)ccc21 96026254 167199860 /nfs/dbraw/zinc/19/98/60/167199860.db2.gz QUDNQQGKBSIWBV-UHFFFAOYSA-N 0 0 179.194 1.735 50 0 ADAARN CC[NH+]1CCC(CC(=O)[O-])CC1 15635559 167200095 /nfs/dbraw/zinc/20/00/95/167200095.db2.gz DDHNVBMJTWHLJI-UHFFFAOYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CCN1C(=O)Cc2ccccc2C1=O 4615093 167200224 /nfs/dbraw/zinc/20/02/24/167200224.db2.gz DYSIHRSXCLNOFL-UHFFFAOYSA-N 0 0 189.214 1.231 50 0 ADAARN CCN1C(=O)[C@H](N)c2cc(C)ccc21 95942420 167200277 /nfs/dbraw/zinc/20/02/77/167200277.db2.gz DIFLSZHBDJULRQ-SNVBAGLBSA-N 0 0 190.246 1.361 50 0 in-vitro ADAARN CC[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 42784348 167204150 /nfs/dbraw/zinc/20/41/50/167204150.db2.gz RUGIGIGUQLTGGH-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 ADAARN CCN1CCN(C(=O)C(C)(C)C)CC1 20356150 167206231 /nfs/dbraw/zinc/20/62/31/167206231.db2.gz KPMXKTVNRGEGNE-UHFFFAOYSA-N 0 0 198.310 1.197 50 0 ADAARN CC[N@@H+]1CCC[C@H](CC(=O)[O-])C1 42784347 167207183 /nfs/dbraw/zinc/20/71/83/167207183.db2.gz RUGIGIGUQLTGGH-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 ADAARN CC[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 15635634 167208409 /nfs/dbraw/zinc/20/84/09/167208409.db2.gz XRUYERPASDPHOS-SECBINFHSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CCCc1ccccc1NN 2546163 167106235 /nfs/dbraw/zinc/10/62/35/167106235.db2.gz ROWYVVJIRIIDAH-UHFFFAOYSA-N 0 0 150.225 1.925 50 0 ADAARN CCCc1csc(C=O)n1 39062730 167106251 /nfs/dbraw/zinc/10/62/51/167106251.db2.gz DGKMEYOBTWLPJQ-UHFFFAOYSA-N 0 0 155.222 1.908 50 0 in-vitro ADAARN CCCc1csc(N)n1 39284760 167106256 /nfs/dbraw/zinc/10/62/56/167106256.db2.gz GYKMMCACFINSOH-UHFFFAOYSA-N 0 0 142.227 1.678 50 0 in-vitro ADAARN CCN1CCc2ccc(N)cc21 19779378 167222123 /nfs/dbraw/zinc/22/21/23/167222123.db2.gz DASPMFXHFCNQHX-UHFFFAOYSA-N 0 0 162.236 1.651 50 0 in-vitro ADAARN CCN1CCc2cc(C=O)ccc21 4384356 167225107 /nfs/dbraw/zinc/22/51/07/167225107.db2.gz TUZLCZBYRRVJER-UHFFFAOYSA-N 0 0 175.231 1.882 50 0 in-vitro ADAARN CCN1CSC(=S)N(CC)C1 19877822 167225379 /nfs/dbraw/zinc/22/53/79/167225379.db2.gz OHCTUHSHPBLSJY-UHFFFAOYSA-N 0 0 190.337 1.577 50 0 ADAARN CCN1Cc2ccc(N)cc2C1=O 44682231 167226737 /nfs/dbraw/zinc/22/67/37/167226737.db2.gz PSDSAEYHBZOZBR-UHFFFAOYSA-N 0 0 176.219 1.245 50 0 in-vitro ADAARN CCN1Cc2ccc(O)cc2C1 1655749 167227925 /nfs/dbraw/zinc/22/79/25/167227925.db2.gz HWVCMVGGHIJXRT-UHFFFAOYSA-N 0 0 163.220 1.728 50 0 ADAARN CCN1Cc2cc(N)ccc2C1=O 44682233 167228850 /nfs/dbraw/zinc/22/88/50/167228850.db2.gz JABHYVLKNVQMNM-UHFFFAOYSA-N 0 0 176.219 1.245 50 0 in-vitro ADAARN CCNC(=O)CCc1ccccc1F 72437429 167233034 /nfs/dbraw/zinc/23/30/34/167233034.db2.gz XSEZFIPRAANJLG-UHFFFAOYSA-N 0 0 195.237 1.894 50 0 ADAARN CCNC(=O)C(Cl)(Cl)Cl 2145653 167233041 /nfs/dbraw/zinc/23/30/41/167233041.db2.gz YJBLDPZJJKNQHP-UHFFFAOYSA-N 0 0 190.457 1.493 50 0 ADAARN CCNC(=O)CCc1ccccc1 5471995 167233409 /nfs/dbraw/zinc/23/34/09/167233409.db2.gz CUZZVRKUMNZZAY-UHFFFAOYSA-N 0 0 177.247 1.755 50 0 in-vitro ADAARN CCNC(=O)/C=C/c1ccc(F)cc1 6046639 167234003 /nfs/dbraw/zinc/23/40/03/167234003.db2.gz DMEWRYOUIJLZSK-VMPITWQZSA-N 0 0 193.221 1.975 50 0 ADAARN CCNC(=O)C(C)(C)C 6046643 167234590 /nfs/dbraw/zinc/23/45/90/167234590.db2.gz ICMYVGUJSCZEMG-UHFFFAOYSA-N 0 0 129.203 1.169 50 0 ADAARN CCNC(=O)/C(=C/N1CCCC1)CC 5190003 167234916 /nfs/dbraw/zinc/23/49/16/167234916.db2.gz KLNORWCMJNRTSI-MDZDMXLPSA-N 0 0 196.294 1.512 50 0 ADAARN CCNC(=O)/C(=C\N1CCCC1)CC 3075363 167235130 /nfs/dbraw/zinc/23/51/30/167235130.db2.gz KLNORWCMJNRTSI-KTKRTIGZSA-N 0 0 196.294 1.512 50 0 ADAARN CCNC(=O)CCc1ccc(F)cc1 70186878 167235216 /nfs/dbraw/zinc/23/52/16/167235216.db2.gz SLEZBGMAKQQQRI-UHFFFAOYSA-N 0 0 195.237 1.894 50 0 ADAARN CCNC(=O)COc1ccccc1F 65365658 167236290 /nfs/dbraw/zinc/23/62/90/167236290.db2.gz UTSBVWHBTAVSOV-UHFFFAOYSA-N 0 0 197.209 1.341 50 0 ADAARN CCNC(=O)COc1ccc(C)cc1 41391825 167237054 /nfs/dbraw/zinc/23/70/54/167237054.db2.gz SNTXQCFFZZSESQ-UHFFFAOYSA-N 0 0 193.246 1.510 50 0 ADAARN CCNC(=O)COc1ccc(F)cc1 19935018 167238072 /nfs/dbraw/zinc/23/80/72/167238072.db2.gz IMWHWYPLCQHVNZ-UHFFFAOYSA-N 0 0 197.209 1.341 50 0 ADAARN CCNC(=O)Cc1ccccc1F 12926341 167239680 /nfs/dbraw/zinc/23/96/80/167239680.db2.gz XZILDGHLRLBXNL-UHFFFAOYSA-N 0 0 181.210 1.504 50 0 ADAARN CCNC(=O)Cc1cc(C)ccc1C 20110669 167239925 /nfs/dbraw/zinc/23/99/25/167239925.db2.gz WRHGZMGQYMFPEC-UHFFFAOYSA-N 0 0 191.274 1.982 50 0 ADAARN CCNC(=O)Cc1cccs1 5591705 167240114 /nfs/dbraw/zinc/24/01/14/167240114.db2.gz KFBFSZIBRDCFHS-UHFFFAOYSA-N 0 0 169.249 1.427 50 0 ADAARN CCNC(=O)Cc1cccc(OC)c1 70186768 167240838 /nfs/dbraw/zinc/24/08/38/167240838.db2.gz SOEZMPWNUSHQPI-UHFFFAOYSA-N 0 0 193.246 1.374 50 0 ADAARN CCNC(=O)N(CC)CC 5650409 167241034 /nfs/dbraw/zinc/24/10/34/167241034.db2.gz HJKYLTYAGGYRAZ-UHFFFAOYSA-N 0 0 144.218 1.058 50 0 ADAARN CCNC(=O)Cc1ccccc1 967840 167241558 /nfs/dbraw/zinc/24/15/58/167241558.db2.gz QDHFDXDMKYJPSC-UHFFFAOYSA-N 0 0 163.220 1.365 50 0 in-vitro ADAARN CCNC(=O)Cc1ccsc1 33026381 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ADAARN CCNC(=O)c1cccc(N)c1 3888177 167253594 /nfs/dbraw/zinc/25/35/94/167253594.db2.gz QZANFTCIVRHFRG-UHFFFAOYSA-N 0 0 164.208 1.019 50 0 in-vitro ADAARN CCNC(=O)c1ccc(F)cc1F 23119833 167253617 /nfs/dbraw/zinc/25/36/17/167253617.db2.gz AZNJEWWLVHYJRW-UHFFFAOYSA-N 0 0 185.173 1.715 50 0 ADAARN CCNC(=O)c1cc(Cl)ccn1 14983350 167253649 /nfs/dbraw/zinc/25/36/49/167253649.db2.gz KBQBJOVQVQXLPO-UHFFFAOYSA-N 0 0 184.626 1.485 50 0 in-vitro ADAARN CCNC(=O)c1ccc(OC)c(C)c1 14291994 167253715 /nfs/dbraw/zinc/25/37/15/167253715.db2.gz VSWUCOMYAWXAQA-UHFFFAOYSA-N 0 0 193.246 1.753 50 0 ADAARN CCNC(=O)c1ccc(C)s1 33026377 167253752 /nfs/dbraw/zinc/25/37/52/167253752.db2.gz LATUYXXGIBCUOZ-UHFFFAOYSA-N 0 0 169.249 1.806 50 0 ADAARN CCNC(=O)c1ccc(F)cc1 5456529 167253823 /nfs/dbraw/zinc/25/38/23/167253823.db2.gz CEXQVUVWTKQADG-UHFFFAOYSA-N 0 0 167.183 1.575 50 0 in-vitro ADAARN CCNC(=O)c1ccc(Cl)cc1O 12976287 167253951 /nfs/dbraw/zinc/25/39/51/167253951.db2.gz CEKXTFVRFLZFOB-UHFFFAOYSA-N 0 0 199.637 1.795 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167254985 /nfs/dbraw/zinc/25/49/85/167254985.db2.gz BLBXRWJRLZAMDV-UHFFFAOYSA-N 0 0 189.218 1.084 50 0 ADAARN CCNC(=S)Nc1cccc(C)n1 5637612 167255311 /nfs/dbraw/zinc/25/53/11/167255311.db2.gz ONCXMEQBBYVONL-UHFFFAOYSA-N 0 0 195.291 1.696 50 0 ADAARN CCNC(=S)SCC 38324811 167255327 /nfs/dbraw/zinc/25/53/27/167255327.db2.gz BYYRORLJHHLQQU-UHFFFAOYSA-N 0 0 149.284 1.634 50 0 ADAARN CCNC(=O)c1occc1C 32784546 167255379 /nfs/dbraw/zinc/25/53/79/167255379.db2.gz NMIVGEDDNUWHMV-UHFFFAOYSA-N 0 0 153.181 1.338 50 0 ADAARN CCNC(=S)NC(C)(C)C 5868387 167255457 /nfs/dbraw/zinc/25/54/57/167255457.db2.gz PQNUKVMRFKBOJD-UHFFFAOYSA-N 0 0 160.286 1.269 50 0 ADAARN CCNC(=O)c1cccnc1Cl 8051451 167255493 /nfs/dbraw/zinc/25/54/93/167255493.db2.gz LAGOHZCKMJZGIY-UHFFFAOYSA-N 0 0 184.626 1.485 50 0 in-vitro ADAARN CCNC(=O)n1cc(Cl)cn1 138600 167255500 /nfs/dbraw/zinc/25/55/00/167255500.db2.gz ZVKYHBHROJKMLZ-UHFFFAOYSA-N 0 0 173.603 1.114 50 0 ADAARN CCNC(=S)Nc1cccc(O)c1 14003847 167255628 /nfs/dbraw/zinc/25/56/28/167255628.db2.gz DITIEQPMVJRKFI-UHFFFAOYSA-N 0 0 196.275 1.699 50 0 ADAARN CCNC(=O)c1ccoc1C 2737742 167255906 /nfs/dbraw/zinc/25/59/06/167255906.db2.gz ZFTNUUKLRVMKOI-UHFFFAOYSA-N 0 0 153.181 1.338 50 0 ADAARN CCNC(=O)c1[nH]nc2ccccc12 33026384 167255920 /nfs/dbraw/zinc/25/59/20/167255920.db2.gz KLARRAZTLAHUBT-UHFFFAOYSA-N 0 0 189.218 1.313 50 0 ADAARN CCNC(=S)NC1CCCCC1 1719460 167255924 /nfs/dbraw/zinc/25/59/24/167255924.db2.gz PSDFTJOTDVXMLP-UHFFFAOYSA-N 0 0 186.324 1.803 50 0 ADAARN CCNC(=O)c1ccnc(Cl)c1 19091944 167255949 /nfs/dbraw/zinc/25/59/49/167255949.db2.gz BVBWRYILTVQFEJ-UHFFFAOYSA-N 0 0 184.626 1.485 50 0 in-vitro ADAARN CCNC(=S)Nc1ccccc1N 1390253 167255968 /nfs/dbraw/zinc/25/59/68/167255968.db2.gz PEFGJKDHPHCNCY-UHFFFAOYSA-N 0 0 195.291 1.575 50 0 ADAARN CCNC(=O)c1cccn1CC 1459118 167256000 /nfs/dbraw/zinc/25/60/00/167256000.db2.gz RRYJNSYMTVCNDH-UHFFFAOYSA-N 0 0 166.224 1.258 50 0 ADAARN CCNC(=O)c1ccccc1O 5650418 167256005 /nfs/dbraw/zinc/25/60/05/167256005.db2.gz UHDKXFCUGVGVDP-UHFFFAOYSA-N 0 0 165.192 1.142 50 0 in-vitro ADAARN CCNC(=S)Nc1ccccc1 5314970 167256311 /nfs/dbraw/zinc/25/63/11/167256311.db2.gz OROCFDLTBPBLFS-UHFFFAOYSA-N 0 0 180.276 1.993 50 0 ADAARN CCNC(=S)NCc1ccccc1 4018141 167256354 /nfs/dbraw/zinc/25/63/54/167256354.db2.gz RIXUXULYJVAPIX-UHFFFAOYSA-N 0 0 194.303 1.671 50 0 ADAARN CCNC(=O)c1ccsc1 34558965 167256725 /nfs/dbraw/zinc/25/67/25/167256725.db2.gz PXBYRWXQWJIZNT-UHFFFAOYSA-N 0 0 155.222 1.498 50 0 ADAARN CCNC(=S)NCc1ccco1 8691533 167256834 /nfs/dbraw/zinc/25/68/34/167256834.db2.gz ZYQFILHNAJSISM-UHFFFAOYSA-N 0 0 184.264 1.264 50 0 ADAARN CCNCC(F)(F)F 12879836 167261341 /nfs/dbraw/zinc/26/13/41/167261341.db2.gz GFQKFGQPVBTZOV-UHFFFAOYSA-N 0 0 127.109 1.158 50 0 in-vitro ADAARN CC[NH2+]CC1CCC(C(=O)[O-])CC1 77875304 167263619 /nfs/dbraw/zinc/26/36/19/167263619.db2.gz CLMRTXGPYAKGOK-UHFFFAOYSA-N 0 0 185.267 1.487 50 0 in-vitro ADAARN Cc1nc(OC(C)C)ncc1CO 134397675 343942496 /nfs/dbraw/zinc/94/24/96/343942496.db2.gz XURLKPKNEJUSQH-UHFFFAOYSA-N 0 0 182.223 1.065 50 0 in-vitro ADAARN CC[NH2+]Cc1ccc(C(=O)[O-])cc1 10474757 167275069 /nfs/dbraw/zinc/27/50/69/167275069.db2.gz KODMOSQIPPHQDS-UHFFFAOYSA-N 0 0 179.219 1.494 50 0 in-vitro ADAARN CCNCc1nc(C(C)C)no1 19090811 167276463 /nfs/dbraw/zinc/27/64/63/167276463.db2.gz DJPLWNJQMFFLBR-UHFFFAOYSA-N 0 0 169.228 1.303 50 0 in-vitro ADAARN CCNCc1noc(CC(C)C)n1 19090782 167277907 /nfs/dbraw/zinc/27/79/07/167277907.db2.gz DXTPMUYJHKFJHL-UHFFFAOYSA-N 0 0 183.255 1.378 50 0 in-vitro ADAARN CC[NH2+]Cc1ccccc1C(=O)[O-] 10474759 167278234 /nfs/dbraw/zinc/27/82/34/167278234.db2.gz BEAXKTAHCNXWLG-UHFFFAOYSA-N 0 0 179.219 1.494 50 0 in-vitro ADAARN CCNCc1noc(C2CC2)n1 19090186 167278240 /nfs/dbraw/zinc/27/82/40/167278240.db2.gz BXEFKXYKPAWXTD-UHFFFAOYSA-N 0 0 167.212 1.057 50 0 in-vitro ADAARN CCNCc1noc(C2CCC2)n1 19090805 167278629 /nfs/dbraw/zinc/27/86/29/167278629.db2.gz VPCZENLSAGIQOF-UHFFFAOYSA-N 0 0 181.239 1.447 50 0 in-vitro ADAARN CCNS(=O)(=O)c1cccs1 241679 167280096 /nfs/dbraw/zinc/28/00/96/167280096.db2.gz ZSJVAIJAXKMYGE-UHFFFAOYSA-N 0 0 191.277 1.046 50 0 ADAARN CCNP(=O)(OCC)OCC 1662378 167280147 /nfs/dbraw/zinc/28/01/47/167280147.db2.gz GLBKTDWFAKSVGS-UHFFFAOYSA-N 0 0 181.172 1.777 50 0 ADAARN CC[NH2+][C@@H](C(=O)[O-])c1ccccc1 34091647 167280518 /nfs/dbraw/zinc/28/05/18/167280518.db2.gz JLHJCPDYFXYNFG-SECBINFHSA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN CCNS(=O)(=O)c1ccc(C)cc1 134748 167280592 /nfs/dbraw/zinc/28/05/92/167280592.db2.gz OHPZPBNDOVQJMH-UHFFFAOYSA-N 0 0 199.275 1.293 50 0 ADAARN CCN[C@@H](C)C(F)(F)F 85276944 167280647 /nfs/dbraw/zinc/28/06/47/167280647.db2.gz LKFNHDHNNPKDQV-BYPYZUCNSA-N 0 0 141.136 1.547 50 0 in-vitro ADAARN CCNS(=O)(=O)c1ccccc1C 2039972 167280865 /nfs/dbraw/zinc/28/08/65/167280865.db2.gz NATWUQFQFMZVMT-UHFFFAOYSA-N 0 0 199.275 1.293 50 0 in-vitro ADAARN CCNS(=O)(=O)c1cccc(C)c1 34286853 167281977 /nfs/dbraw/zinc/28/19/77/167281977.db2.gz BRZYPWBFHXULOO-UHFFFAOYSA-N 0 0 199.275 1.293 50 0 ADAARN CCNc1cccc(F)n1 40711871 167311140 /nfs/dbraw/zinc/31/11/40/167311140.db2.gz KLCQVZIEOLQCDR-UHFFFAOYSA-N 0 0 140.161 1.653 50 0 ADAARN CC[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] 14651354 167288011 /nfs/dbraw/zinc/28/80/11/167288011.db2.gz ZHLKFJCNKZEBNG-JTQLQIEISA-N 0 0 193.246 1.292 50 0 ADAARN CC[NH2+][C@H](C(=O)[O-])c1ccccc1 34091646 167294017 /nfs/dbraw/zinc/29/40/17/167294017.db2.gz JLHJCPDYFXYNFG-VIFPVBQESA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN CCN[C@H](C)C(F)(F)F 85276945 167296278 /nfs/dbraw/zinc/29/62/78/167296278.db2.gz LKFNHDHNNPKDQV-SCSAIBSYSA-N 0 0 141.136 1.547 50 0 in-vitro ADAARN CC[NH2+][C@H](Cc1ccccc1)C(=O)[O-] 14651357 167299217 /nfs/dbraw/zinc/29/92/17/167299217.db2.gz ZHLKFJCNKZEBNG-SNVBAGLBSA-N 0 0 193.246 1.292 50 0 ADAARN CCNc1cc(C(N)=S)ccn1 19479389 167305872 /nfs/dbraw/zinc/30/58/72/167305872.db2.gz NIXNAGLBWHHCLB-UHFFFAOYSA-N 0 0 181.264 1.148 50 0 in-vitro ADAARN CCNc1cc(Cl)ncn1 15021259 167305929 /nfs/dbraw/zinc/30/59/29/167305929.db2.gz PCOIHHDNCUROLX-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 ADAARN CCNc1cc(F)ccc1N 52119075 167306038 /nfs/dbraw/zinc/30/60/38/167306038.db2.gz GQAFYBNIYSXRBN-UHFFFAOYSA-N 0 0 154.188 1.840 50 0 in-vitro ADAARN CCNc1cc(C)nc(Cl)n1 1756567 167306211 /nfs/dbraw/zinc/30/62/11/167306211.db2.gz BUCNSHMBGFFZMV-UHFFFAOYSA-N 0 0 171.631 1.870 50 0 ADAARN CCNc1cc(C(=O)OC)ccc1N 52507992 167306350 /nfs/dbraw/zinc/30/63/50/167306350.db2.gz LGDZRELWDOJOES-UHFFFAOYSA-N 0 0 194.234 1.487 50 0 ADAARN CCNc1cc(Cl)nc(N)n1 1590016 167306563 /nfs/dbraw/zinc/30/65/63/167306563.db2.gz BVMACTVHXCMJBD-UHFFFAOYSA-N 0 0 172.619 1.144 50 0 ADAARN CCNc1cc(C)[nH]n1 39095969 167307180 /nfs/dbraw/zinc/30/71/80/167307180.db2.gz IQQRVIOZEHKZNW-UHFFFAOYSA-N 0 0 125.175 1.150 50 0 ADAARN CCNc1cc(F)ccc1C(N)=O 85346011 167307211 /nfs/dbraw/zinc/30/72/11/167307211.db2.gz CMOFGZGZXANFMA-UHFFFAOYSA-N 0 0 182.198 1.356 50 0 ADAARN CCNc1cc(C)cc2ncnn12 35047918 167307263 /nfs/dbraw/zinc/30/72/63/167307263.db2.gz WIRRJKHCFOUEOY-UHFFFAOYSA-N 0 0 176.223 1.470 50 0 ADAARN CCNc1cc(C(=O)[O-])cc[nH+]1 19844632 167307351 /nfs/dbraw/zinc/30/73/51/167307351.db2.gz HFGOWYHBNSTZBF-UHFFFAOYSA-N 0 0 166.180 1.212 50 0 in-vitro ADAARN CCNc1cc(Cl)nc(C)n1 52835846 167307600 /nfs/dbraw/zinc/30/76/00/167307600.db2.gz XAFBVHHOSNNKEI-UHFFFAOYSA-N 0 0 171.631 1.870 50 0 ADAARN CCNc1ccc(Cl)nn1 6665917 167308380 /nfs/dbraw/zinc/30/83/80/167308380.db2.gz STAKPHFAQGICDI-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 in-vitro ADAARN CCNc1ccc(N)cn1 19952780 167308640 /nfs/dbraw/zinc/30/86/40/167308640.db2.gz SIFUZPJRTJXWBE-UHFFFAOYSA-N 0 0 137.186 1.096 50 0 in-vitro ADAARN CCNc1cccnc1 19884497 167308786 /nfs/dbraw/zinc/30/87/86/167308786.db2.gz JNHZPXFARRJZQR-UHFFFAOYSA-N 0 0 122.171 1.513 50 0 in-vitro ADAARN CCNc1ccc2c(c1)OCCO2 19916296 167309018 /nfs/dbraw/zinc/30/90/18/167309018.db2.gz FQSCDFSPZNJRFL-UHFFFAOYSA-N 0 0 179.219 1.890 50 0 ADAARN CCNc1cccc(CO)c1 32174397 167309037 /nfs/dbraw/zinc/30/90/37/167309037.db2.gz ZXQDQDWDUYLEPH-UHFFFAOYSA-N 0 0 151.209 1.611 50 0 in-vitro ADAARN CCNc1cccc(O)c1 2527894 167309156 /nfs/dbraw/zinc/30/91/56/167309156.db2.gz TVKZDKSHNITMRZ-UHFFFAOYSA-N 0 0 137.182 1.824 50 0 in-vitro ADAARN CCNc1ccccc1O 1845975 167309174 /nfs/dbraw/zinc/30/91/74/167309174.db2.gz BCESCHGDVIYYPC-UHFFFAOYSA-N 0 0 137.182 1.824 50 0 ADAARN CCNc1ccc(O)cc1 2034356 167309431 /nfs/dbraw/zinc/30/94/31/167309431.db2.gz UJWHLERCFNIFNJ-UHFFFAOYSA-N 0 0 137.182 1.824 50 0 in-vitro ADAARN CCNc1ccccn1 2525323 167309460 /nfs/dbraw/zinc/30/94/60/167309460.db2.gz CXGFWBPQQXZELI-UHFFFAOYSA-N 0 0 122.171 1.513 50 0 in-vitro ADAARN CCNc1ccc(OC)nc1 19877948 167309661 /nfs/dbraw/zinc/30/96/61/167309661.db2.gz JIJIARWSDGCDSX-UHFFFAOYSA-N 0 0 152.197 1.522 50 0 ADAARN CCNc1ccccc1S(C)(=O)=O 35098434 167309741 /nfs/dbraw/zinc/30/97/41/167309741.db2.gz WBAJLCMDPPJZEC-UHFFFAOYSA-N 0 0 199.275 1.522 50 0 in-vitro ADAARN CCNc1cccnc1C 85711477 167309783 /nfs/dbraw/zinc/30/97/83/167309783.db2.gz KMFBUFMVRYPIBY-UHFFFAOYSA-N 0 0 136.198 1.822 50 0 in-vitro ADAARN CCNc1ccc(F)cc1C(N)=O 85346039 167309794 /nfs/dbraw/zinc/30/97/94/167309794.db2.gz ZRWKYWCNIAMQTC-UHFFFAOYSA-N 0 0 182.198 1.356 50 0 ADAARN CCNc1cccc(N)c1 34997238 167309820 /nfs/dbraw/zinc/30/98/20/167309820.db2.gz WLAWDMHLJNVGSV-UHFFFAOYSA-N 0 0 136.198 1.701 50 0 in-vitro ADAARN CCNc1ccnc(Cl)n1 19091606 167310310 /nfs/dbraw/zinc/31/03/10/167310310.db2.gz CQIZRQZZERNHGF-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 in-vitro ADAARN CCNc1ccc(NCCO)cc1 4552195 167310367 /nfs/dbraw/zinc/31/03/67/167310367.db2.gz AQQAUINPHJUVIB-UHFFFAOYSA-N 0 0 180.251 1.523 50 0 ADAARN CCNc1ccccc1N 5139781 167310522 /nfs/dbraw/zinc/31/05/22/167310522.db2.gz FRPAGJPHUNNVLJ-UHFFFAOYSA-N 0 0 136.198 1.701 50 0 ADAARN CCNc1ccccc1C=O 39061905 167310616 /nfs/dbraw/zinc/31/06/16/167310616.db2.gz GIVCOZFRECSQKC-UHFFFAOYSA-N 0 0 149.193 1.931 50 0 in-vitro ADAARN CCNc1ccccc1C(=O)OC 8703121 167310718 /nfs/dbraw/zinc/31/07/18/167310718.db2.gz BRBHQHMXEKVTRR-UHFFFAOYSA-N 0 0 179.219 1.905 50 0 in-vitro ADAARN CCNc1ccc(Cl)cc1C(N)=O 50744575 167310826 /nfs/dbraw/zinc/31/08/26/167310826.db2.gz UXDCFPVVORQWSZ-UHFFFAOYSA-N 0 0 198.653 1.871 50 0 ADAARN CCNc1ccnc(Cl)c1N 48524181 167310857 /nfs/dbraw/zinc/31/08/57/167310857.db2.gz SSKAATGTQVWBEN-UHFFFAOYSA-N 0 0 171.631 1.749 50 0 ADAARN CCNc1ccc2[nH]c(=O)[nH]c2c1 20095032 167310949 /nfs/dbraw/zinc/31/09/49/167310949.db2.gz SIPRNAFXUBTDGD-UHFFFAOYSA-N 0 0 177.207 1.288 50 0 in-vitro ADAARN CC[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 15635636 167209319 /nfs/dbraw/zinc/20/93/19/167209319.db2.gz XRUYERPASDPHOS-VIFPVBQESA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CCNc1cccc(C(=O)OC)c1 34937749 167311420 /nfs/dbraw/zinc/31/14/20/167311420.db2.gz SVZKZMCIAJUDGI-UHFFFAOYSA-N 0 0 179.219 1.905 50 0 ADAARN CCNc1nc(Cl)ncc1F 2025044 167311615 /nfs/dbraw/zinc/31/16/15/167311615.db2.gz YTGVSGYCQRHMSK-UHFFFAOYSA-N 0 0 175.594 1.701 50 0 ADAARN CCNc1nc(F)cc(F)n1 39511 167311780 /nfs/dbraw/zinc/31/17/80/167311780.db2.gz NLIZQOOOXXYIOT-UHFFFAOYSA-N 0 0 159.139 1.187 50 0 ADAARN CCNc1nc(Cl)ccc1N 34479310 167311912 /nfs/dbraw/zinc/31/19/12/167311912.db2.gz OEPHFGKBHIZAEN-UHFFFAOYSA-N 0 0 171.631 1.749 50 0 ADAARN CCNc1csc(N)n1 95535284 167311917 /nfs/dbraw/zinc/31/19/17/167311917.db2.gz GNCJZADCEVGSMJ-UHFFFAOYSA-N 0 0 143.215 1.157 50 0 ADAARN CCNc1ncc(C(=O)OC)s1 71790446 167312421 /nfs/dbraw/zinc/31/24/21/167312421.db2.gz DRXDLAQPPGZDMH-UHFFFAOYSA-N 0 0 186.236 1.362 50 0 in-vitro ADAARN CCNc1nccnc1Cl 43537557 167312512 /nfs/dbraw/zinc/31/25/12/167312512.db2.gz CSUTZUAJIFXLEW-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 in-vitro ADAARN CCNc1ncc(F)cn1 72194580 167312628 /nfs/dbraw/zinc/31/26/28/167312628.db2.gz SGAGTLALNMXHSE-UHFFFAOYSA-N 0 0 141.149 1.048 50 0 ADAARN CCNc1nccs1 20556872 167312655 /nfs/dbraw/zinc/31/26/55/167312655.db2.gz LUWSZVRMLJKYML-UHFFFAOYSA-N 0 0 128.200 1.575 50 0 in-vitro ADAARN CCNc1nc(SC)ncc1C=O 44126370 167312665 /nfs/dbraw/zinc/31/26/65/167312665.db2.gz GHSAKUXIRGLXHH-UHFFFAOYSA-N 0 0 197.263 1.443 50 0 in-vitro ADAARN CCNc1nc2ccccc2[nH]1 1399397 167312758 /nfs/dbraw/zinc/31/27/58/167312758.db2.gz OWKRGCMCKQWDHJ-UHFFFAOYSA-N 0 0 161.208 1.995 50 0 ADAARN CCNc1nc(C)nc(OCC)n1 2037339 167312893 /nfs/dbraw/zinc/31/28/93/167312893.db2.gz AFGWGIRVJYUUMY-UHFFFAOYSA-N 0 0 182.227 1.011 50 0 ADAARN CCNc1ncccc1N 20278619 167312911 /nfs/dbraw/zinc/31/29/11/167312911.db2.gz UQXRQVGWVGDXMS-UHFFFAOYSA-N 0 0 137.186 1.096 50 0 in-vitro ADAARN CCNc1ncnc(Cl)c1N 1604569 167313029 /nfs/dbraw/zinc/31/30/29/167313029.db2.gz CSCQRGAUEMMNAS-UHFFFAOYSA-N 0 0 172.619 1.144 50 0 in-vitro ADAARN CCNc1nc(N)c(C(C)=O)s1 4299064 167313159 /nfs/dbraw/zinc/31/31/59/167313159.db2.gz JTLFAGXHEHPGGK-UHFFFAOYSA-N 0 0 185.252 1.360 50 0 ADAARN CCNc1nc(C)cs1 21518939 167313251 /nfs/dbraw/zinc/31/32/51/167313251.db2.gz OTZRGNJOVDRNHR-UHFFFAOYSA-N 0 0 142.227 1.883 50 0 in-vitro ADAARN CCNc1ncnc(NC(C)(C)C)n1 5853901 167313268 /nfs/dbraw/zinc/31/32/68/167313268.db2.gz MDZVKKJHKIBAMW-UHFFFAOYSA-N 0 0 195.270 1.514 50 0 ADAARN CCNc1nc(C)cc(Cl)n1 72194598 167313431 /nfs/dbraw/zinc/31/34/31/167313431.db2.gz DDUVDNODUDMZLU-UHFFFAOYSA-N 0 0 171.631 1.870 50 0 ADAARN CCNc1ncccc1OC 19015209 167313939 /nfs/dbraw/zinc/31/39/39/167313939.db2.gz ZHSBBKCVTLHSHQ-UHFFFAOYSA-N 0 0 152.197 1.522 50 0 ADAARN CCNc1cnccc1C 70958151 167314044 /nfs/dbraw/zinc/31/40/44/167314044.db2.gz UHNQPPUUIATJFS-UHFFFAOYSA-N 0 0 136.198 1.822 50 0 in-vitro ADAARN CCNc1cncc(Cl)n1 16124192 167314129 /nfs/dbraw/zinc/31/41/29/167314129.db2.gz TWHYHIJEDMGXGG-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 in-vitro ADAARN CCNc1nccnc1C 84027745 167314165 /nfs/dbraw/zinc/31/41/65/167314165.db2.gz RBPSMXPZDLIHKS-UHFFFAOYSA-N 0 0 137.186 1.217 50 0 in-vitro ADAARN CCNc1nc(CC)nc(OCC)n1 186092 167314230 /nfs/dbraw/zinc/31/42/30/167314230.db2.gz OBDQAMHBCJKXJD-UHFFFAOYSA-N 0 0 196.254 1.265 50 0 ADAARN CCNc1nc(SC)ncc1CO 39039378 167314451 /nfs/dbraw/zinc/31/44/51/167314451.db2.gz QCDOUHFYODXAQJ-UHFFFAOYSA-N 0 0 199.279 1.123 50 0 ADAARN CCNc1ncccc1C 51040839 167314645 /nfs/dbraw/zinc/31/46/45/167314645.db2.gz DDVXXITYAVIOHO-UHFFFAOYSA-N 0 0 136.198 1.822 50 0 in-vitro ADAARN CCNC1N=NC(=S)S1 5303815 167315147 /nfs/dbraw/zinc/31/51/47/167315147.db2.gz OWTDUWLWAOCZOO-UHFFFAOYSA-N 0 0 161.255 1.259 50 0 in-vitro ADAARN CCO/C=C(/C)C(=O)OCC 95938368 167315767 /nfs/dbraw/zinc/31/57/67/167315767.db2.gz WZCHIWJCAAITIC-SREVYHEPSA-N 0 0 158.197 1.490 50 0 ADAARN CCO/C=C(\C)C(=O)OCC 39257424 167315849 /nfs/dbraw/zinc/31/58/49/167315849.db2.gz WZCHIWJCAAITIC-VOTSOKGWSA-N 0 0 158.197 1.490 50 0 in-vitro ADAARN CCOC(=O)CC(C)=O 101234213 167316559 /nfs/dbraw/zinc/31/65/59/167316559.db2.gz ROBJRQHNPKJRFH-SNAWJCMRSA-N 0 0 130.143 1.011 50 0 ADAARN CCOC(=O)CC(C)=O 100073285 167316573 /nfs/dbraw/zinc/31/65/73/167316573.db2.gz ROBJRQHNPKJRFH-PLNGDYQASA-N 0 0 130.143 1.011 50 0 ADAARN CCOC(=O)/C=C/C(F)F 34964111 167316607 /nfs/dbraw/zinc/31/66/07/167316607.db2.gz WACKTOQGRVMXIO-ONEGZZNKSA-N 0 0 150.124 1.371 50 0 in-vitro ADAARN CCOC(=O)C=C(C)Nc1cn[nH]c1 34638743 167316638 /nfs/dbraw/zinc/31/66/38/167316638.db2.gz OJDVXVIEZFRQAG-QPJJXVBHSA-N 0 0 195.222 1.289 50 0 ADAARN CCOC(=O)/C=C(\C)OCC 1640830 167316870 /nfs/dbraw/zinc/31/68/70/167316870.db2.gz ZOCYCSPSSNMXBU-VOTSOKGWSA-N 0 0 158.197 1.490 50 0 ADAARN CCOC(=O)C=C(NC)C(F)(F)F 15913768 167317009 /nfs/dbraw/zinc/31/70/09/167317009.db2.gz NDCZMOSQVJGZCK-PLNGDYQASA-N 0 0 197.156 1.215 50 0 ADAARN CCOC(=O)/C=C(/C)N1CCCC1 12412178 167317053 /nfs/dbraw/zinc/31/70/53/167317053.db2.gz MSOQKPXSIHLODG-HJWRWDBZSA-N 0 0 183.251 1.549 50 0 in-vitro ADAARN CCOC(=O)/C=C(\OC)C(F)(F)F 15440751 167317136 /nfs/dbraw/zinc/31/71/36/167317136.db2.gz WLLCYFXBJYFXQQ-PLNGDYQASA-N 0 0 198.140 1.642 50 0 ADAARN CCOC(=O)/C=C(\C)N(C)C 1716653 167317237 /nfs/dbraw/zinc/31/72/37/167317237.db2.gz CTKXXMXGFDQHTI-VOTSOKGWSA-N 0 0 157.213 1.015 50 0 ADAARN CCOC(=O)/C=C(/C)OCC 12370859 167317269 /nfs/dbraw/zinc/31/72/69/167317269.db2.gz ZOCYCSPSSNMXBU-SREVYHEPSA-N 0 0 158.197 1.490 50 0 ADAARN CCOC(=O)/C=C/C1CCC1 95496196 167317416 /nfs/dbraw/zinc/31/74/16/167317416.db2.gz MTSXEFJYMRCFOZ-VOTSOKGWSA-N 0 0 154.209 1.906 50 0 in-vitro ADAARN CCOC(=O)/C=C(/C)N(C)C 16929762 167317626 /nfs/dbraw/zinc/31/76/26/167317626.db2.gz CTKXXMXGFDQHTI-SREVYHEPSA-N 0 0 157.213 1.015 50 0 ADAARN CCOC(=O)/C=C(\C)N1CCCCC1 63355 167317850 /nfs/dbraw/zinc/31/78/50/167317850.db2.gz YFEMUGMOONPQQT-MDZDMXLPSA-N 0 0 197.278 1.939 50 0 ADAARN CCOC(=O)/C=C/C(C)C 33823533 167317889 /nfs/dbraw/zinc/31/78/89/167317889.db2.gz GNDHNYOKGXAMOS-AATRIKPKSA-N 0 0 142.198 1.762 50 0 ADAARN CCOC(=O)/C=C(/C)N1CCCCC1 16998195 167318299 /nfs/dbraw/zinc/31/82/99/167318299.db2.gz YFEMUGMOONPQQT-KTKRTIGZSA-N 0 0 197.278 1.939 50 0 ADAARN CCOC(=N)c1ccncc1 37928007 167318481 /nfs/dbraw/zinc/31/84/81/167318481.db2.gz VMLBGAUWXMOYSQ-UHFFFAOYSA-N 0 0 150.181 1.443 50 0 ADAARN CCOC(=O)/C=C(\C)N(CC)CC 1718312 167318536 /nfs/dbraw/zinc/31/85/36/167318536.db2.gz MNBAJVZFLPBXPG-CMDGGOBGSA-N 0 0 185.267 1.795 50 0 ADAARN CCOC(=O)/C=C/C1CC1 83292079 167318597 /nfs/dbraw/zinc/31/85/97/167318597.db2.gz HXBCPBSHJYHXQV-AATRIKPKSA-N 0 0 140.182 1.516 50 0 in-vitro ADAARN CCOC(=O)C=C(N)C(C)C 35854899 167318724 /nfs/dbraw/zinc/31/87/24/167318724.db2.gz AEXYGJRYLCZIJM-ALCCZGGFSA-N 0 0 157.213 1.048 50 0 ADAARN CCOC(=O)/C=C(\C)C1CC1 95943630 167318901 /nfs/dbraw/zinc/31/89/01/167318901.db2.gz GCWPTUQEFGYCEC-VOTSOKGWSA-N 0 0 154.209 1.906 50 0 in-vitro ADAARN CCOC(=O)/C=C(\C)N1CCCC1 156182 167319017 /nfs/dbraw/zinc/31/90/17/167319017.db2.gz MSOQKPXSIHLODG-CMDGGOBGSA-N 0 0 183.251 1.549 50 0 in-vitro ADAARN CCOC(=O)C=C(NC)C(F)(F)F 100247216 167319090 /nfs/dbraw/zinc/31/90/90/167319090.db2.gz NDCZMOSQVJGZCK-SNAWJCMRSA-N 0 0 197.156 1.215 50 0 ADAARN CCOC(=N)c1ccc(O)cc1 100009466 167319098 /nfs/dbraw/zinc/31/90/98/167319098.db2.gz DMZBPAYBICWGIH-UHFFFAOYSA-N 0 0 165.192 1.754 50 0 ADAARN CCOC(=O)C=C(N)c1ccccc1 13283511 167319310 /nfs/dbraw/zinc/31/93/10/167319310.db2.gz CGULTTSJZGXDBD-NTMALXAHSA-N 0 0 191.230 1.549 50 0 ADAARN CCOC(=O)C(=O)Cc1ccncc1 32625248 167319505 /nfs/dbraw/zinc/31/95/05/167319505.db2.gz IYSQQLBDFAGIRL-CLFYSBASSA-N 0 0 193.202 1.544 50 0 in-vitro ADAARN CCOC(=O)/C=C/C(F)(F)F 1589273 167319509 /nfs/dbraw/zinc/31/95/09/167319509.db2.gz ZKRJCMKLCDWROR-ONEGZZNKSA-N 0 0 168.114 1.668 50 0 ADAARN CCOC(=O)/C=C/c1ccc(O)cc1 40395 167320080 /nfs/dbraw/zinc/32/00/80/167320080.db2.gz ZOQCEVXVQCPESC-VMPITWQZSA-N 0 0 192.214 1.969 50 0 biogenic,in-vitro ADAARN CCOC(=O)/C=C\c1ccccc1O 32137850 167320105 /nfs/dbraw/zinc/32/01/05/167320105.db2.gz SRBYHEKXHQYMRN-FPLPWBNLSA-N 0 0 192.214 1.969 50 0 ADAARN CCOC(=O)/C=C/c1cccnc1F 84820407 167320152 /nfs/dbraw/zinc/32/01/52/167320152.db2.gz XLFQNFVSYGQCTK-AATRIKPKSA-N 0 0 195.193 1.797 50 0 ADAARN CCOC(=O)/C=C/c1ccncc1 26897653 167320169 /nfs/dbraw/zinc/32/01/69/167320169.db2.gz ABZPCWYIRGIXJP-ONEGZZNKSA-N 0 0 177.203 1.658 50 0 in-vitro ADAARN CCOC(=O)C=C1CCCCCN1 100021198 167320354 /nfs/dbraw/zinc/32/03/54/167320354.db2.gz BRZCSNCXDNQBNN-CMDGGOBGSA-N 0 0 183.251 1.597 50 0 ADAARN CCOC(=O)C(=O)CC(C)(C)C 95630164 167320356 /nfs/dbraw/zinc/32/03/56/167320356.db2.gz XEQCXXLHYGYKLJ-UHFFFAOYSA-N 0 0 172.224 1.555 50 0 ADAARN CCOC(=O)C(=O)Cc1ccccc1 14619978 167320517 /nfs/dbraw/zinc/32/05/17/167320517.db2.gz CLRHEGMAWYPMJF-UHFFFAOYSA-N 0 0 192.214 1.361 50 0 ADAARN CCOC(=O)C=C1CCCCCN1 20034912 167320584 /nfs/dbraw/zinc/32/05/84/167320584.db2.gz BRZCSNCXDNQBNN-HJWRWDBZSA-N 0 0 183.251 1.597 50 0 ADAARN CCOC(=O)/C=C/CC(=O)OCC 1691299 167320668 /nfs/dbraw/zinc/32/06/68/167320668.db2.gz JHCKGVJZNIWNJK-AATRIKPKSA-N 0 0 186.207 1.059 50 0 ADAARN CCOC(=O)C(=O)Nc1ccccc1 1687036 167320850 /nfs/dbraw/zinc/32/08/50/167320850.db2.gz YDGAUBHNAKCSKF-UHFFFAOYSA-N 0 0 193.202 1.188 50 0 biogenic,in-vitro ADAARN CCOC(=O)/C=C/c1ccccc1O 2506826 167320968 /nfs/dbraw/zinc/32/09/68/167320968.db2.gz SRBYHEKXHQYMRN-BQYQJAHWSA-N 0 0 192.214 1.969 50 0 ADAARN CCOC(=O)C(=O)C1CCCCC1 19090551 167321057 /nfs/dbraw/zinc/32/10/57/167321057.db2.gz MAOUXDYQHDQFFV-UHFFFAOYSA-N 0 0 184.235 1.699 50 0 ADAARN CCOC(=O)C(=O)CC(C)C 5854519 167321131 /nfs/dbraw/zinc/32/11/31/167321131.db2.gz MGSWAHQQBHNCEI-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 ADAARN CCOC(=O)/C=C\c1ccc(N)cc1 17302571 167321274 /nfs/dbraw/zinc/32/12/74/167321274.db2.gz NRPMBSHHBFFYBF-YVMONPNESA-N 0 0 191.230 1.845 50 0 ADAARN CCOC(=O)/C=C/c1ccc(N)cc1 157063 167321309 /nfs/dbraw/zinc/32/13/09/167321309.db2.gz NRPMBSHHBFFYBF-VMPITWQZSA-N 0 0 191.230 1.845 50 0 in-vitro ADAARN CCOC(=O)/C=C/c1ccccc1N 13402382 167321331 /nfs/dbraw/zinc/32/13/31/167321331.db2.gz ZKIDAZQBINIQSP-BQYQJAHWSA-N 0 0 191.230 1.845 50 0 in-vitro ADAARN CCOC(=O)/C=C/N1CCCC1 156446 167321435 /nfs/dbraw/zinc/32/14/35/167321435.db2.gz VFFHLZJSZHWXAJ-VMPITWQZSA-N 0 0 169.224 1.159 50 0 ADAARN CCOC(=O)/C=C/c1cccnc1N 29786657 167321596 /nfs/dbraw/zinc/32/15/96/167321596.db2.gz NPDWGWHNSIAMNE-AATRIKPKSA-N 0 0 192.218 1.240 50 0 in-vitro ADAARN CCOC(=O)/C=C/N(CC)CC 5845547 167321681 /nfs/dbraw/zinc/32/16/81/167321681.db2.gz ANTPVARYELNKNQ-BQYQJAHWSA-N 0 0 171.240 1.405 50 0 ADAARN CCOC(=O)/C=C/c1ccccn1 13000615 167321765 /nfs/dbraw/zinc/32/17/65/167321765.db2.gz KLWMOCBNXFKZOS-VOTSOKGWSA-N 0 0 177.203 1.658 50 0 in-vitro ADAARN CCOC(=O)C(=O)C1CCCC1 19090536 167321778 /nfs/dbraw/zinc/32/17/78/167321778.db2.gz WOJWUNMAGJRHCD-UHFFFAOYSA-N 0 0 170.208 1.309 50 0 ADAARN CCOC(=O)/C=C/c1ccco1 78176 167321788 /nfs/dbraw/zinc/32/17/88/167321788.db2.gz MWZBTMXISMOMAE-AATRIKPKSA-N 0 0 166.176 1.856 50 0 ADAARN CCOC(=O)/C=C\Br 12405145 167321834 /nfs/dbraw/zinc/32/18/34/167321834.db2.gz UJTJVQIYRQALIK-ARJAWSKDSA-N 0 0 179.013 1.458 50 0 in-vitro ADAARN CCOC(=O)/C=C/c1ccc(N)nc1 19735471 167321837 /nfs/dbraw/zinc/32/18/37/167321837.db2.gz GXLHWGSBMOMMOD-GQCTYLIASA-N 0 0 192.218 1.240 50 0 in-vitro ADAARN CCOC(=O)/C=C/c1cscn1 84817969 167321924 /nfs/dbraw/zinc/32/19/24/167321924.db2.gz IKQZBGNZLXTBGQ-ONEGZZNKSA-N 0 0 183.232 1.719 50 0 ADAARN CCOC(=O)/C=C/c1cccc(O)c1 1750533 167321957 /nfs/dbraw/zinc/32/19/57/167321957.db2.gz DOPAESGJVMAJIC-VOTSOKGWSA-N 0 0 192.214 1.969 50 0 ADAARN CCOC(=O)/C=C/c1cccnc1 2577194 167321984 /nfs/dbraw/zinc/32/19/84/167321984.db2.gz PIEQSBWGIODYPE-AATRIKPKSA-N 0 0 177.203 1.658 50 0 in-vitro ADAARN CCOC(=O)/C=C/c1cccc(N)c1 1676751 167322070 /nfs/dbraw/zinc/32/20/70/167322070.db2.gz UEUURYZTMLPUEE-VOTSOKGWSA-N 0 0 191.230 1.845 50 0 in-vitro ADAARN CCOC(=O)/C=C\c1cccc(O)c1 17040541 167322174 /nfs/dbraw/zinc/32/21/74/167322174.db2.gz DOPAESGJVMAJIC-SREVYHEPSA-N 0 0 192.214 1.969 50 0 ADAARN CCOC(=O)C(=O)c1cccs1 2146785 167322680 /nfs/dbraw/zinc/32/26/80/167322680.db2.gz GHOVLEQTRNXASK-UHFFFAOYSA-N 0 0 184.216 1.494 50 0 in-vitro ADAARN CCOC(=O)C1(CF)CC1 107262833 167322731 /nfs/dbraw/zinc/32/27/31/167322731.db2.gz VDOLMNJREJLNBA-UHFFFAOYSA-N 0 0 146.161 1.299 50 0 ADAARN CCOC(=O)C(C)(C)C(C)=O 1651915 167322760 /nfs/dbraw/zinc/32/27/60/167322760.db2.gz NVAHZHOCRQCUBY-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 in-vitro ADAARN CCOC(=O)C(O)(CC)CC 394157 167323030 /nfs/dbraw/zinc/32/30/30/167323030.db2.gz KWWWILDODXIJAO-UHFFFAOYSA-N 0 0 160.213 1.101 50 0 ADAARN CCOC(=O)C(F)(F)C(F)(F)F 1847426 167323063 /nfs/dbraw/zinc/32/30/63/167323063.db2.gz DBOFMRQAMAZKQY-UHFFFAOYSA-N 0 0 192.083 1.747 50 0 ADAARN CCOC(=O)C(C)(C)c1ccccn1 32302808 167323102 /nfs/dbraw/zinc/32/31/02/167323102.db2.gz BMMYGYKRBVTVHD-UHFFFAOYSA-N 0 0 193.246 1.922 50 0 in-vitro ADAARN CCOC(=O)C(C)(C)c1nccs1 71405359 167323109 /nfs/dbraw/zinc/32/31/09/167323109.db2.gz GAZGQTXCXSUOCM-UHFFFAOYSA-N 0 0 199.275 1.984 50 0 ADAARN CCOC(=O)C(C)(OCC)OCC 1671008 167323132 /nfs/dbraw/zinc/32/31/32/167323132.db2.gz BVAMIFTXHAJQHP-UHFFFAOYSA-N 0 0 190.239 1.339 50 0 in-vitro ADAARN CCOC(=O)C(F)(F)F 1755719 167323156 /nfs/dbraw/zinc/32/31/56/167323156.db2.gz STSCVKRWJPWALQ-UHFFFAOYSA-N 0 0 142.076 1.112 50 0 ADAARN CCOC(=O)C(=O)c1ncccc1C 113872124 167323211 /nfs/dbraw/zinc/32/32/11/167323211.db2.gz JFURUUYHXFIZFN-UHFFFAOYSA-N 0 0 193.202 1.136 50 0 in-vitro ADAARN CCOC(=O)C(C)(C)C 391895 167323243 /nfs/dbraw/zinc/32/32/43/167323243.db2.gz HHEIMYAXCOIQCJ-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 ADAARN CCOC(=O)C(Cl)(Cl)C(C)=O 5650499 167323254 /nfs/dbraw/zinc/32/32/54/167323254.db2.gz BLLMZKROLCVGEC-UHFFFAOYSA-N 0 0 199.033 1.312 50 0 in-vitro ADAARN CCOC(=O)C(CC)(CC)C(C)=O 2563422 167323283 /nfs/dbraw/zinc/32/32/83/167323283.db2.gz WEIQRLLXVVSKIL-UHFFFAOYSA-N 0 0 186.251 1.945 50 0 ADAARN CCOC(=O)C(=O)c1ccc(F)cc1 2245434 167323375 /nfs/dbraw/zinc/32/33/75/167323375.db2.gz RFKIEIUHZZILBI-UHFFFAOYSA-N 0 0 196.177 1.572 50 0 in-vitro ADAARN CCOC(=O)C(F)(F)CC 31176451 167323418 /nfs/dbraw/zinc/32/34/18/167323418.db2.gz XXHJMUMSGJEBTL-UHFFFAOYSA-N 0 0 152.140 1.595 50 0 ADAARN CCOC(=O)C(F)(F)CC1CC1 75411854 167323428 /nfs/dbraw/zinc/32/34/28/167323428.db2.gz GKQCAZRAOOHGOF-UHFFFAOYSA-N 0 0 178.178 1.985 50 0 in-vitro ADAARN CCOC(=O)C1(CO)CCCC1 38518587 167323467 /nfs/dbraw/zinc/32/34/67/167323467.db2.gz AUUICUZWYQYTNO-UHFFFAOYSA-N 0 0 172.224 1.102 50 0 in-vitro ADAARN CCOC(=O)C(=O)c1ccc(C)cc1 2574397 167323480 /nfs/dbraw/zinc/32/34/80/167323480.db2.gz ZGHJACPCSQNDGB-UHFFFAOYSA-N 0 0 192.214 1.741 50 0 ADAARN CCOC(=O)C1(O)CCCCC1 1683516 167323485 /nfs/dbraw/zinc/32/34/85/167323485.db2.gz LVGBBZRMRVLEFH-UHFFFAOYSA-N 0 0 172.224 1.245 50 0 in-vitro ADAARN CCOC(=O)C(CC)C(=O)OCC 1648192 167323563 /nfs/dbraw/zinc/32/35/63/167323563.db2.gz VQAZCUCWHIIFGE-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 ADAARN CCOC(=O)C(F)(F)c1ccco1 64034137 167323564 /nfs/dbraw/zinc/32/35/64/167323564.db2.gz UFNHKEQFAYJESB-UHFFFAOYSA-N 0 0 190.145 1.935 50 0 in-vitro ADAARN CCOC(=O)C(C)(C)C(=O)OCC 1646469 167323574 /nfs/dbraw/zinc/32/35/74/167323574.db2.gz UELKSYXXNGHTSE-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 in-vitro ADAARN CCOC(=O)C(C)(C)Br 1699997 167323599 /nfs/dbraw/zinc/32/35/99/167323599.db2.gz IOLQWGVDEFWYNP-UHFFFAOYSA-N 0 0 195.056 1.723 50 0 ADAARN 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/nfs/dbraw/zinc/33/04/99/167330499.db2.gz WFCOGDWJQJCTRJ-UHFFFAOYSA-N 0 0 180.150 1.164 50 0 ADAARN CCOC(=O)CCC(=O)C(F)(F)F 39629456 167330551 /nfs/dbraw/zinc/33/05/51/167330551.db2.gz SYCYZTBFHCQFQZ-UHFFFAOYSA-N 0 0 198.140 1.461 50 0 in-vitro ADAARN CCOC(=O)CCC(C)C 2584406 167330718 /nfs/dbraw/zinc/33/07/18/167330718.db2.gz OFQRUTMGVBMTFQ-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN CCOC(=O)CC(OCC)OCC 1730613 167330749 /nfs/dbraw/zinc/33/07/49/167330749.db2.gz SIALOQYKFQEKOG-UHFFFAOYSA-N 0 0 190.239 1.339 50 0 in-vitro ADAARN CCOC(=O)CCCCCO 1613257 167330848 /nfs/dbraw/zinc/33/08/48/167330848.db2.gz HYXRUZUPCFVWAH-UHFFFAOYSA-N 0 0 160.213 1.102 50 0 in-vitro ADAARN CCOC(=O)CCC(C)(F)F 44831081 167330858 /nfs/dbraw/zinc/33/08/58/167330858.db2.gz BMPDDDGLNXKZFD-UHFFFAOYSA-N 0 0 166.167 1.985 50 0 in-vitro ADAARN CCOC(=O)CC(F)(F)C(F)F 95147684 167330882 /nfs/dbraw/zinc/33/08/82/167330882.db2.gz ZRBVCJHDDZODQR-UHFFFAOYSA-N 0 0 188.120 1.840 50 0 ADAARN CCOC(=O)CCNc1ccccn1 22011551 167330903 /nfs/dbraw/zinc/33/09/03/167330903.db2.gz UITNIDFEANEWPC-UHFFFAOYSA-N 0 0 194.234 1.447 50 0 in-vitro ADAARN CCOC(=O)CCCn1ccc(C)n1 12395912 167330941 /nfs/dbraw/zinc/33/09/41/167330941.db2.gz OLDAFCMXGCBSMW-UHFFFAOYSA-N 0 0 196.250 1.535 50 0 ADAARN CCOC(=O)CC1CCOCC1 2510757 167331093 /nfs/dbraw/zinc/33/10/93/167331093.db2.gz JLMMMEDWRUVCEW-UHFFFAOYSA-N 0 0 172.224 1.366 50 0 in-vitro ADAARN CCOC(=O)CC(=S)OCC 2172086 167331147 /nfs/dbraw/zinc/33/11/47/167331147.db2.gz HQVBBXPKBIHTSO-UHFFFAOYSA-N 0 0 176.237 1.304 50 0 ADAARN CCOC(=O)CCCC(=O)C1CC1 2379038 167331263 /nfs/dbraw/zinc/33/12/63/167331263.db2.gz JXXMFAGRMYXHTA-UHFFFAOYSA-N 0 0 184.235 1.699 50 0 ADAARN CCOC(=O)CC1CCC1 38534276 167331303 /nfs/dbraw/zinc/33/13/03/167331303.db2.gz JPXIQOLOFKDUFB-UHFFFAOYSA-N 0 0 142.198 1.740 50 0 in-vitro ADAARN CCOC(=O)CCC1OCCCO1 43214327 167331387 /nfs/dbraw/zinc/33/13/87/167331387.db2.gz NCWBCOWCCBTDJL-UHFFFAOYSA-N 0 0 188.223 1.093 50 0 ADAARN CCOC(=O)CCCCCCO 2567221 167331415 /nfs/dbraw/zinc/33/14/15/167331415.db2.gz BNQBCZORUIXFRE-UHFFFAOYSA-N 0 0 174.240 1.492 50 0 ADAARN CCOC(=O)CCC(=O)C(C)(C)C 2379041 167331454 /nfs/dbraw/zinc/33/14/54/167331454.db2.gz FUCPUODHDLBLAU-UHFFFAOYSA-N 0 0 186.251 1.945 50 0 ADAARN CCOC(=O)C=C1CSC(=O)N1 6655437 167331490 /nfs/dbraw/zinc/33/14/90/167331490.db2.gz XCHHMESPEWMZJB-UHFFFAOYSA-N 0 0 187.220 1.247 50 0 ADAARN CCOC(=O)CCCC(=O)C(C)C 2580284 167331542 /nfs/dbraw/zinc/33/15/42/167331542.db2.gz ZKEHHDAMQHVJKI-UHFFFAOYSA-N 0 0 186.251 1.945 50 0 ADAARN CCOC(=O)CC1(C)OCCCO1 1599391 167331564 /nfs/dbraw/zinc/33/15/64/167331564.db2.gz XMLLBDKQPQZGDP-UHFFFAOYSA-N 0 0 188.223 1.093 50 0 ADAARN CCOC(=O)CC1CCC(=O)CC1 39261792 167331578 /nfs/dbraw/zinc/33/15/78/167331578.db2.gz XHNJFNLTFMAPQB-UHFFFAOYSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN CCOC(=O)CCc1cccnc1F 97756665 167332317 /nfs/dbraw/zinc/33/23/17/167332317.db2.gz DLHQDMWTUAOHCE-UHFFFAOYSA-N 0 0 197.209 1.716 50 0 ADAARN CCOC(=O)CN1CCCCC1 155331 167332347 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CCOC(=O)CCc1cccc(N)c1 5316724 167332747 /nfs/dbraw/zinc/33/27/47/167332747.db2.gz CUNKFKQHEJGIIB-UHFFFAOYSA-N 0 0 193.246 1.765 50 0 in-vitro ADAARN CCOC(=O)CN1CCC(CC)CC1 42338374 167332766 /nfs/dbraw/zinc/33/27/66/167332766.db2.gz WYKDHANRJHKYOX-UHFFFAOYSA-N 0 0 199.294 1.672 50 0 ADAARN CCOC(=O)CCc1cncc(N)c1 199818773 167333003 /nfs/dbraw/zinc/33/30/03/167333003.db2.gz BFRDDNFOEVMVNI-UHFFFAOYSA-N 0 0 194.234 1.160 50 0 ADAARN CCOC(=O)CNC1CCCC1 15443035 167333006 /nfs/dbraw/zinc/33/30/06/167333006.db2.gz FTUXHDGZWNYWNR-UHFFFAOYSA-N 0 0 171.240 1.082 50 0 in-vitro ADAARN CCOC(=O)CNC1CCCCC1 20035780 167333017 /nfs/dbraw/zinc/33/30/17/167333017.db2.gz NHRFJPKXIYYFMX-UHFFFAOYSA-N 0 0 185.267 1.472 50 0 in-vitro ADAARN CCOC(=O)CCc1cccc(O)c1 34496991 167333153 /nfs/dbraw/zinc/33/31/53/167333153.db2.gz ZECGNJSXCCKHDX-UHFFFAOYSA-N 0 0 194.230 1.888 50 0 in-vitro ADAARN CCOC(=O)CN(C)c1ccncc1 50086990 167333309 /nfs/dbraw/zinc/33/33/09/167333309.db2.gz AOUSURBMGCETNJ-UHFFFAOYSA-N 0 0 194.234 1.081 50 0 ADAARN CCOC(=O)CC[C@H]1CCC(=O)O1 5574748 167333385 /nfs/dbraw/zinc/33/33/85/167333385.db2.gz KUKNMYNDDJSCRX-ZETCQYMHSA-N 0 0 186.207 1.035 50 0 ADAARN CCOC(=O)CCn1nc(C)cc1C 8733271 167333501 /nfs/dbraw/zinc/33/35/01/167333501.db2.gz HIKUJAAPCOTTKR-UHFFFAOYSA-N 0 0 196.250 1.453 50 0 ADAARN CCOC(=O)CCc1ccc(N)nc1 59394453 167333645 /nfs/dbraw/zinc/33/36/45/167333645.db2.gz QJZZUAAXZQTANS-UHFFFAOYSA-N 0 0 194.234 1.160 50 0 ADAARN CCOC(=O)CCn1ccnc1C 170209 167333696 /nfs/dbraw/zinc/33/36/96/167333696.db2.gz ZWDNBRFFSIJPGQ-UHFFFAOYSA-N 0 0 182.223 1.145 50 0 in-vitro ADAARN CCOC(=O)CCc1ccccn1 13214386 167333713 /nfs/dbraw/zinc/33/37/13/167333713.db2.gz MWOKKDYGYSPXIO-UHFFFAOYSA-N 0 0 179.219 1.577 50 0 in-vitro ADAARN CCOC(=O)CCc1ccc(O)cc1 152538 167333790 /nfs/dbraw/zinc/33/37/90/167333790.db2.gz UFMFPPAZUJDUMY-UHFFFAOYSA-N 0 0 194.230 1.888 50 0 biogenic,in-vitro ADAARN CCOC(=O)CN1CCC(C)CC1 14193625 167333831 /nfs/dbraw/zinc/33/38/31/167333831.db2.gz 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/nfs/dbraw/zinc/33/50/04/167335004.db2.gz YITOTGGGSHWZDB-UHFFFAOYSA-N 0 0 194.230 1.937 50 0 in-vitro ADAARN CCOC(=O)COc1ccccn1 21304094 167335039 /nfs/dbraw/zinc/33/50/39/167335039.db2.gz OVKQSNSEARBPSV-UHFFFAOYSA-N 0 0 181.191 1.024 50 0 in-vitro ADAARN CCOC(=O)CNc1ccc(F)cc1 103752 167335069 /nfs/dbraw/zinc/33/50/69/167335069.db2.gz GRCDHRQVZPLOIP-UHFFFAOYSA-N 0 0 197.209 1.801 50 0 in-vitro ADAARN CCOC(=O)CNc1ccccc1F 20052506 167335137 /nfs/dbraw/zinc/33/51/37/167335137.db2.gz DSNIYVJASXKFFZ-UHFFFAOYSA-N 0 0 197.209 1.801 50 0 in-vitro ADAARN CCOC(=O)CO[C@H]1CCCCO1 44124901 167335174 /nfs/dbraw/zinc/33/51/74/167335174.db2.gz GZVWKAGBBACFPD-VIFPVBQESA-N 0 0 188.223 1.093 50 0 ADAARN CCOC(=O)COc1cccc(F)c1 20302531 167335192 /nfs/dbraw/zinc/33/51/92/167335192.db2.gz UOUDEEISQIAYSK-UHFFFAOYSA-N 0 0 198.193 1.768 50 0 ADAARN CCOC(=O)COCC(F)(F)F 20431373 167335311 /nfs/dbraw/zinc/33/53/11/167335311.db2.gz GRRZJRBDLWWIJU-UHFFFAOYSA-N 0 0 186.129 1.128 50 0 in-vitro ADAARN CCOC(=O)COc1ccccc1F 6046807 167335383 /nfs/dbraw/zinc/33/53/83/167335383.db2.gz CYCSUXZXAOIKFL-UHFFFAOYSA-N 0 0 198.193 1.768 50 0 ADAARN CCOC(=O)COc1ccc(F)cc1 6046803 167335395 /nfs/dbraw/zinc/33/53/95/167335395.db2.gz JZLDBMSPNHYJEW-UHFFFAOYSA-N 0 0 198.193 1.768 50 0 in-vitro ADAARN CCOC(=O)COc1ccc(C)nc1 394689 167335402 /nfs/dbraw/zinc/33/54/02/167335402.db2.gz SLQPGPDBDCSQMM-UHFFFAOYSA-N 0 0 195.218 1.332 50 0 in-vitro ADAARN CCOC(=O)COc1ccccc1C 389696 167335406 /nfs/dbraw/zinc/33/54/06/167335406.db2.gz NHFQSFIBSJPLIW-UHFFFAOYSA-N 0 0 194.230 1.937 50 0 ADAARN CCOC(=O)CNc1cccc(C)c1 1732067 167335472 /nfs/dbraw/zinc/33/54/72/167335472.db2.gz JZCIUMVCWIEEQX-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 ADAARN CCOC(=O)COc1cccnc1 6870082 167335678 /nfs/dbraw/zinc/33/56/78/167335678.db2.gz XNRUOZBZALSKNK-UHFFFAOYSA-N 0 0 181.191 1.024 50 0 in-vitro ADAARN CCOC(=O)CP(=O)(OC)OC 1847594 167335698 /nfs/dbraw/zinc/33/56/98/167335698.db2.gz HUNISAHOCCASGM-UHFFFAOYSA-N 0 0 196.139 1.035 50 0 in-vitro 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1.339 50 0 in-vitro ADAARN CCOC(=O)COC(C)(C)C 20506583 167336021 /nfs/dbraw/zinc/33/60/21/167336021.db2.gz NNNKTGUIDUXZEX-UHFFFAOYSA-N 0 0 160.213 1.365 50 0 ADAARN CCOC(=O)COc1cccc(N)c1 1671006 167336044 /nfs/dbraw/zinc/33/60/44/167336044.db2.gz IVWPPUWTINZQIK-UHFFFAOYSA-N 0 0 195.218 1.211 50 0 ADAARN CCOC(=O)CN[C@H]1CCCC[C@@H]1C 20052912 167336155 /nfs/dbraw/zinc/33/61/55/167336155.db2.gz JJFPNKFFJNYTHC-UWVGGRQHSA-N 0 0 199.294 1.718 50 0 ADAARN CCOC(=O)COCc1ccccc1 1564487 167336165 /nfs/dbraw/zinc/33/61/65/167336165.db2.gz PHSWWKXTGAJPCQ-UHFFFAOYSA-N 0 0 194.230 1.766 50 0 in-vitro ADAARN CCOC(=O)CNc1cccc(F)c1 1732036 167336231 /nfs/dbraw/zinc/33/62/31/167336231.db2.gz LLSZRAXUTMQVIF-UHFFFAOYSA-N 0 0 197.209 1.801 50 0 in-vitro ADAARN CCOC(=O)CNc1ccc(C)cc1 20056016 167336241 /nfs/dbraw/zinc/33/62/41/167336241.db2.gz RFCHXXFHULMCDW-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 in-vitro ADAARN CCOC(=O)CN[C@H]1CCCC[C@H]1C 20052916 167336258 /nfs/dbraw/zinc/33/62/58/167336258.db2.gz JJFPNKFFJNYTHC-ZJUUUORDSA-N 0 0 199.294 1.718 50 0 ADAARN CCOC(=O)COCC(C)C 26515600 167336269 /nfs/dbraw/zinc/33/62/69/167336269.db2.gz HCEAVHCXNQDCKC-UHFFFAOYSA-N 0 0 160.213 1.222 50 0 ADAARN CCOC(=O)CN[C@@H]1CCCC[C@H]1C 20052914 167336286 /nfs/dbraw/zinc/33/62/86/167336286.db2.gz JJFPNKFFJNYTHC-NXEZZACHSA-N 0 0 199.294 1.718 50 0 ADAARN CCOC(=O)C[C@@H]1CCOC[C@H]1F 261168723 167336499 /nfs/dbraw/zinc/33/64/99/167336499.db2.gz YCUPJUWZBXCTGH-JGVFFNPUSA-N 0 0 190.214 1.314 50 0 ADAARN CCOC(=O)C[C@@]1(C)OC[C@H](C)O1 1693595 167336572 /nfs/dbraw/zinc/33/65/72/167336572.db2.gz GSIXJEIRJVOUFB-CBAPKCEASA-N 0 0 188.223 1.091 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@H](C)CCCCO 169795835 167336601 /nfs/dbraw/zinc/33/66/01/167336601.db2.gz XKAKCQMESSYBHJ-SECBINFHSA-N 0 0 188.267 1.738 50 0 ADAARN CCOC(=O)C[C@H]1CCCO1 32218747 167336849 /nfs/dbraw/zinc/33/68/49/167336849.db2.gz SNSYYBGUDOYAMB-SSDOTTSWSA-N 0 0 158.197 1.119 50 0 ADAARN CCOC(=O)C[C@H]1C=CCC1 82390098 167336934 /nfs/dbraw/zinc/33/69/34/167336934.db2.gz UEPHOITVJAVVRX-QMMMGPOBSA-N 0 0 154.209 1.906 50 0 in-vitro ADAARN CCOC(=O)C[C@H]1CCCCO1 6658116 167337013 /nfs/dbraw/zinc/33/70/13/167337013.db2.gz ODBPUDIQDAAIJC-MRVPVSSYSA-N 0 0 172.224 1.509 50 0 ADAARN CCOC(=O)C[C@@H]1CCOC[C@@H]1F 261168728 167337027 /nfs/dbraw/zinc/33/70/27/167337027.db2.gz YCUPJUWZBXCTGH-YUMQZZPRSA-N 0 0 190.214 1.314 50 0 ADAARN CCOC(=O)C[C@H]1CCCCC1=O 404392 167337072 /nfs/dbraw/zinc/33/70/72/167337072.db2.gz ZZWSNYNCRUZSPR-MRVPVSSYSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN CCOC(=O)C[C@H](O)C(C)(C)C 52248818 167337259 /nfs/dbraw/zinc/33/72/59/167337259.db2.gz QVXYZSSTMJIRPF-ZETCQYMHSA-N 0 0 174.240 1.347 50 0 ADAARN CCOC(=O)C[C@@]1(C)OC[C@@H](C)O1 1693593 167337262 /nfs/dbraw/zinc/33/72/62/167337262.db2.gz GSIXJEIRJVOUFB-APPZFPTMSA-N 0 0 188.223 1.091 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@H]1CCOC[C@H]1F 261168719 167337328 /nfs/dbraw/zinc/33/73/28/167337328.db2.gz YCUPJUWZBXCTGH-HTQZYQBOSA-N 0 0 190.214 1.314 50 0 ADAARN CCOC(=O)C[C@H](O)c1ccccc1 395675 167337402 /nfs/dbraw/zinc/33/74/02/167337402.db2.gz DVIBDQWVFHDBOP-JTQLQIEISA-N 0 0 194.230 1.673 50 0 in-vitro ADAARN CCOC(=O)C[C@H]1CCCC1=O 1081513 167337470 /nfs/dbraw/zinc/33/74/70/167337470.db2.gz PJMKFKUFBDXYEC-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN CCOC(=O)C[C@H](C)SC 43618606 167337533 /nfs/dbraw/zinc/33/75/33/167337533.db2.gz OBOGJNGOEGQVPL-LURJTMIESA-N 0 0 162.254 1.691 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@H](N)c1ccco1 4312862 167337577 /nfs/dbraw/zinc/33/75/77/167337577.db2.gz ZQCIVDVXCPAUEF-ZETCQYMHSA-N 0 0 183.207 1.233 50 0 ADAARN CCOC(=O)C[C@H]1CC1(F)F 95774557 167337582 /nfs/dbraw/zinc/33/75/82/167337582.db2.gz ZRMMDRGFJWCHMN-YFKPBYRVSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN CCOC(=O)C[C@H](O)c1cccnc1 21952263 167337673 /nfs/dbraw/zinc/33/76/73/167337673.db2.gz YHUNNSMSEATGJD-VIFPVBQESA-N 0 0 195.218 1.068 50 0 in-vitro ADAARN CCOC(=O)C[C@H](C)C(=O)OCC 2166428 167337774 /nfs/dbraw/zinc/33/77/74/167337774.db2.gz XHLXMRJWRKQMCP-ZETCQYMHSA-N 0 0 188.223 1.139 50 0 in-man ADAARN CCOC(=O)C[C@H](C)c1cnn(C)c1 260597001 167337885 /nfs/dbraw/zinc/33/78/85/167337885.db2.gz WDSWGSPABXRSAM-QMMMGPOBSA-N 0 0 196.250 1.477 50 0 ADAARN CCOC(=O)C[C@H]1CCC(=O)C1 139045316 167337916 /nfs/dbraw/zinc/33/79/16/167337916.db2.gz SAOBKJVHYFWLEL-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN CCOC(=O)C[C@]1(C)OC[C@H](C)O1 1693596 167337930 /nfs/dbraw/zinc/33/79/30/167337930.db2.gz GSIXJEIRJVOUFB-IONNQARKSA-N 0 0 188.223 1.091 50 0 endogenous,in-man ADAARN CCOC(=O)C[C@@H]1CCCO1 2527918 167337988 /nfs/dbraw/zinc/33/79/88/167337988.db2.gz SNSYYBGUDOYAMB-ZETCQYMHSA-N 0 0 158.197 1.119 50 0 ADAARN CCOC(=O)C[C@]1(C)OC[C@@H](C)O1 1693594 167338002 /nfs/dbraw/zinc/33/80/02/167338002.db2.gz GSIXJEIRJVOUFB-VXNVDRBHSA-N 0 0 188.223 1.091 50 0 endogenous,in-man ADAARN CCOC(=O)Cn1ccnc1CC 41392111 167338209 /nfs/dbraw/zinc/33/82/09/167338209.db2.gz SVJZYAZXNRFUCQ-UHFFFAOYSA-N 0 0 182.223 1.009 50 0 ADAARN CCOC(=O)Cc1csc(C)n1 408422 167338393 /nfs/dbraw/zinc/33/83/93/167338393.db2.gz DWSMURKWFWKPBT-UHFFFAOYSA-N 0 0 185.248 1.557 50 0 in-vitro ADAARN CCOC(=O)N1CCCC(=O)CC1 22053886 167338789 /nfs/dbraw/zinc/33/87/89/167338789.db2.gz IBUMPBFHLUYONP-UHFFFAOYSA-N 0 0 185.223 1.198 50 0 in-vitro ADAARN CCOC(=O)Cn1cccc1 1603662 167339042 /nfs/dbraw/zinc/33/90/42/167339042.db2.gz XNFYRQFECVTJBW-UHFFFAOYSA-N 0 0 153.181 1.051 50 0 in-vitro ADAARN CCOC(=O)Cc1nnc(C(C)C)[nH]1 39288539 167339057 /nfs/dbraw/zinc/33/90/57/167339057.db2.gz QHTBCWZYGPCTCU-UHFFFAOYSA-N 0 0 197.238 1.034 50 0 ADAARN CCOC(=O)Cc1cncc(F)c1 52248348 167339082 /nfs/dbraw/zinc/33/90/82/167339082.db2.gz BCZQGAWXFCZDFC-UHFFFAOYSA-N 0 0 183.182 1.326 50 0 in-vitro ADAARN CCOC(=O)Cc1nc(C)cc(C)n1 3135427 167339326 /nfs/dbraw/zinc/33/93/26/167339326.db2.gz IVGQXKJMRMPVDP-UHFFFAOYSA-N 0 0 194.234 1.199 50 0 ADAARN CCOC(=O)N1CCCC1 394783 167339671 /nfs/dbraw/zinc/33/96/71/167339671.db2.gz WGTHNNRORWFTFA-UHFFFAOYSA-N 0 0 143.186 1.239 50 0 ADAARN CCOC(=O)N(Cl)Cl 1748985 167339734 /nfs/dbraw/zinc/33/97/34/167339734.db2.gz PCGGNOFZZFFFLU-UHFFFAOYSA-N 0 0 157.984 1.753 50 0 in-vitro ADAARN CCOC(=O)Cc1nccs1 36912358 167339841 /nfs/dbraw/zinc/33/98/41/167339841.db2.gz OTMKLBXQEYBHJE-UHFFFAOYSA-N 0 0 171.221 1.249 50 0 in-vitro ADAARN CCOC(=O)Cc1ncc(C)s1 54158986 167339946 /nfs/dbraw/zinc/33/99/46/167339946.db2.gz HCTNVNBGBWGLIE-UHFFFAOYSA-N 0 0 185.248 1.557 50 0 ADAARN CCOC(=O)N1CCCCC1 396156 167340033 /nfs/dbraw/zinc/34/00/33/167340033.db2.gz YSPVHAUJXLGZHP-UHFFFAOYSA-N 0 0 157.213 1.629 50 0 in-vitro ADAARN CCOC(=O)N(CC)OC 71773963 167340061 /nfs/dbraw/zinc/34/00/61/167340061.db2.gz ITEYKJRHFTZJSX-UHFFFAOYSA-N 0 0 147.174 1.026 50 0 ADAARN CCOC(=O)Cn1ccc(C2CC2)n1 12396139 167340144 /nfs/dbraw/zinc/34/01/44/167340144.db2.gz CAEWLRPGCTYPEW-UHFFFAOYSA-N 0 0 194.234 1.324 50 0 ADAARN CCOC(=O)Cc1scnc1C 21984647 167340279 /nfs/dbraw/zinc/34/02/79/167340279.db2.gz HFPMUOCJRDVCQR-UHFFFAOYSA-N 0 0 185.248 1.557 50 0 ADAARN CCOC(=O)N(C#N)C(=O)OCC 238263687 167340314 /nfs/dbraw/zinc/34/03/14/167340314.db2.gz MQULXGBGSVZSSN-UHFFFAOYSA-N 0 0 186.167 1.082 50 0 ADAARN CCOC(=O)Cc1nc(C)c(C)s1 41041938 167340319 /nfs/dbraw/zinc/34/03/19/167340319.db2.gz XUWPJYUWXVDIRE-UHFFFAOYSA-N 0 0 199.275 1.866 50 0 ADAARN CCOC(=O)N1CCC(=O)C1(C)C 16697855 167340326 /nfs/dbraw/zinc/34/03/26/167340326.db2.gz HWPDAUHYYHRPNF-UHFFFAOYSA-N 0 0 185.223 1.196 50 0 in-vitro ADAARN CCOC(=O)Cc1cscn1 8227930 167340425 /nfs/dbraw/zinc/34/04/25/167340425.db2.gz UMCBKPOYFXBWBZ-UHFFFAOYSA-N 0 0 171.221 1.249 50 0 in-vitro ADAARN CCOC(=O)Cc1nc(C)cs1 80381 167340534 /nfs/dbraw/zinc/34/05/34/167340534.db2.gz QFXRMMDXBTYQKG-UHFFFAOYSA-N 0 0 185.248 1.557 50 0 in-vitro ADAARN CCOC(=O)Cn1nc(C)cc1C 2565203 167340553 /nfs/dbraw/zinc/34/05/53/167340553.db2.gz AVJPOBCTDBPIGK-UHFFFAOYSA-N 0 0 182.223 1.063 50 0 ADAARN CCOC(=O)Cn1cc(Cl)cn1 2584927 167340622 /nfs/dbraw/zinc/34/06/22/167340622.db2.gz HNUZWWGBTUHKBR-UHFFFAOYSA-N 0 0 188.614 1.100 50 0 ADAARN CCOC(=O)Cc1csc(CC)n1 34924977 167340722 /nfs/dbraw/zinc/34/07/22/167340722.db2.gz KVBFDTCGTQSRNV-UHFFFAOYSA-N 0 0 199.275 1.811 50 0 in-vitro ADAARN CCOC(=O)NOCc1ccccc1 1639573 167341065 /nfs/dbraw/zinc/34/10/65/167341065.db2.gz OBBCREYLPHMEEX-UHFFFAOYSA-N 0 0 195.218 1.864 50 0 ADAARN CCOC(=O)NCCCn1ccnc1 5939549 167341084 /nfs/dbraw/zinc/34/10/84/167341084.db2.gz DLKDCYGFAYTBAO-UHFFFAOYSA-N 0 0 197.238 1.019 50 0 ADAARN CCOC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 1660257 167341092 /nfs/dbraw/zinc/34/10/92/167341092.db2.gz ANEJUHJDPGTVIO-OCAPTIKFSA-N 0 0 197.234 1.339 50 0 ADAARN CCOC(=O)NC(C)C 1652024 167341332 /nfs/dbraw/zinc/34/13/32/167341332.db2.gz JGRPZAGOYKNIAC-UHFFFAOYSA-N 0 0 131.175 1.141 50 0 ADAARN CCOC(=O)NCc1ccccc1 145618 167341338 /nfs/dbraw/zinc/34/13/38/167341338.db2.gz XSXLCQLOFRENHC-UHFFFAOYSA-N 0 0 179.219 1.933 50 0 ADAARN CCOC(=O)NC1CCC(=O)CC1 36880176 167341515 /nfs/dbraw/zinc/34/15/15/167341515.db2.gz QTWZIQLAPSOQNL-UHFFFAOYSA-N 0 0 185.223 1.244 50 0 ADAARN CCOC(=O)NC(=S)n1cccc1 71774280 167341600 /nfs/dbraw/zinc/34/16/00/167341600.db2.gz HDSOYSMLJVEQBL-UHFFFAOYSA-N 0 0 198.247 1.367 50 0 ADAARN CCOC(=O)N1CC[C@H]2CC[C@H]21 71785340 167341924 /nfs/dbraw/zinc/34/19/24/167341924.db2.gz VDYOOSWQKCCFAD-HTQZYQBOSA-N 0 0 169.224 1.627 50 0 ADAARN CCOC(=O)N1Cc2ccncc2C1 71791758 167341980 /nfs/dbraw/zinc/34/19/80/167341980.db2.gz NXDYQBHSITTWJS-UHFFFAOYSA-N 0 0 192.218 1.554 50 0 ADAARN CCOC(=O)NCc1ccsc1 38586101 167342114 /nfs/dbraw/zinc/34/21/14/167342114.db2.gz KFOAHFURHPUREH-UHFFFAOYSA-N 0 0 185.248 1.994 50 0 ADAARN CCOC(=O)NN1CCCCC1 1602935 167342166 /nfs/dbraw/zinc/34/21/66/167342166.db2.gz OSUKODCJMDUSEP-UHFFFAOYSA-N 0 0 172.228 1.133 50 0 ADAARN CCOC(=O)NCc1ccncc1 5393401 167342552 /nfs/dbraw/zinc/34/25/52/167342552.db2.gz ZCUANBZPSNQNOC-UHFFFAOYSA-N 0 0 180.207 1.328 50 0 ADAARN CCOC(=O)NC1CCC(O)CC1 20216507 167342721 /nfs/dbraw/zinc/34/27/21/167342721.db2.gz LYNCTVPCPODSQZ-UHFFFAOYSA-N 0 0 187.239 1.036 50 0 in-vitro ADAARN CCOC(=O)N1Cc2cccnc2C1 71791116 167342977 /nfs/dbraw/zinc/34/29/77/167342977.db2.gz PCBKEVNPKSZQFU-UHFFFAOYSA-N 0 0 192.218 1.554 50 0 ADAARN CCOC(=O)NCCc1ccccc1 393978 167342996 /nfs/dbraw/zinc/34/29/96/167342996.db2.gz WXDDBYFBIIAYSM-UHFFFAOYSA-N 0 0 193.246 1.975 50 0 ADAARN CCOC(=O)NN1CCCCCC1 71774256 167343110 /nfs/dbraw/zinc/34/31/10/167343110.db2.gz ZQNNUBHRSGWCJM-UHFFFAOYSA-N 0 0 186.255 1.524 50 0 ADAARN CCOC(=O)N1CCOCC1(C)C 36102086 167343376 /nfs/dbraw/zinc/34/33/76/167343376.db2.gz KISBRJODAJVXHW-UHFFFAOYSA-N 0 0 187.239 1.254 50 0 in-vitro ADAARN CCOC(=O)NCCc1ccoc1 34727741 167343413 /nfs/dbraw/zinc/34/34/13/167343413.db2.gz LRQSCKOTZYCYJA-UHFFFAOYSA-N 0 0 183.207 1.568 50 0 ADAARN CCOC(=O)NC(=S)c1ccc[nH]1 5828322 167343423 /nfs/dbraw/zinc/34/34/23/167343423.db2.gz YBGZZCBTDSZIHP-UHFFFAOYSA-N 0 0 198.247 1.436 50 0 ADAARN CCOC(=O)Nc1ccncc1 242993 167343889 /nfs/dbraw/zinc/34/38/89/167343889.db2.gz RPJQHJLOMYJUHA-UHFFFAOYSA-N 0 0 166.180 1.650 50 0 ADAARN CCOC(=O)Nc1ccccn1 331102 167343901 /nfs/dbraw/zinc/34/39/01/167343901.db2.gz QRKMGCXMJZJTGC-UHFFFAOYSA-N 0 0 166.180 1.650 50 0 ADAARN CCOC(=O)Nc1ncc(OC)cn1 392489 167343981 /nfs/dbraw/zinc/34/39/81/167343981.db2.gz DLKSIZOWABSKKH-UHFFFAOYSA-N 0 0 197.194 1.054 50 0 ADAARN CCOC(=O)Nc1n[nH]nc1Cl 4391640 167344030 /nfs/dbraw/zinc/34/40/30/167344030.db2.gz KZXRUNXKJCLDLN-UHFFFAOYSA-N 0 0 190.590 1.027 50 0 ADAARN CCOC(=O)N[C@H](C)[C@@H]1CCCO1 16604885 167344047 /nfs/dbraw/zinc/34/40/47/167344047.db2.gz GOGSBSUKKJCEFE-SFYZADRCSA-N 0 0 187.239 1.300 50 0 ADAARN CCOC(=O)OCC(F)F 34850434 167344175 /nfs/dbraw/zinc/34/41/75/167344175.db2.gz WXVCMUWGHFXASO-UHFFFAOYSA-N 0 0 154.112 1.425 50 0 in-vitro ADAARN CCOC(=O)Nc1ccncn1 61997385 167344195 /nfs/dbraw/zinc/34/41/95/167344195.db2.gz CGNPAOKNSHAATJ-UHFFFAOYSA-N 0 0 167.168 1.045 50 0 ADAARN CCOC(=O)[C@@H](C)C(C)C 162314 167344433 /nfs/dbraw/zinc/34/44/33/167344433.db2.gz UOLDHHQOKRYISV-ZETCQYMHSA-N 0 0 144.214 1.842 50 0 ADAARN CCOC(=O)Nc1cccc(O)c1 80453 167344490 /nfs/dbraw/zinc/34/44/90/167344490.db2.gz KCLZXXMMEDEBMF-UHFFFAOYSA-N 0 0 181.191 1.961 50 0 ADAARN CCOC(=O)Nc1cccc(C)n1 5325907 167344652 /nfs/dbraw/zinc/34/46/52/167344652.db2.gz IKLLPVCVBOXDTE-UHFFFAOYSA-N 0 0 180.207 1.958 50 0 ADAARN CCOC(=O)N[C@@H](C)c1ccncc1 12949439 167344673 /nfs/dbraw/zinc/34/46/73/167344673.db2.gz CWMPWXUVPZFHDB-QMMMGPOBSA-N 0 0 194.234 1.889 50 0 ADAARN CCOC(=O)Nc1ccc(C)cn1 253701 167344741 /nfs/dbraw/zinc/34/47/41/167344741.db2.gz LFWDOAOPDAIEKD-UHFFFAOYSA-N 0 0 180.207 1.958 50 0 ADAARN CCOC(=O)N[C@H]1CC[C@@H](O)CC1 103681084 167344881 /nfs/dbraw/zinc/34/48/81/167344881.db2.gz LYNCTVPCPODSQZ-ZKCHVHJHSA-N 0 0 187.239 1.036 50 0 ADAARN CCOC(=O)[C@@H](C)C1CCC1 299805524 167344922 /nfs/dbraw/zinc/34/49/22/167344922.db2.gz SCUABANXLDEEJN-ZETCQYMHSA-N 0 0 156.225 1.986 50 0 ADAARN CCOC(=O)Nc1ccc(O)cc1 20212823 167344925 /nfs/dbraw/zinc/34/49/25/167344925.db2.gz BECNKUVYBNETOM-UHFFFAOYSA-N 0 0 181.191 1.961 50 0 in-vitro ADAARN CCOC(=O)[C@@H](C(C)=O)C1CCCC1 2516892 167344985 /nfs/dbraw/zinc/34/49/85/167344985.db2.gz CRISDWSRLFVDOU-JTQLQIEISA-N 0 0 198.262 1.945 50 0 in-vitro ADAARN CCOC(=O)[C@@H](C)C(=O)C(F)(F)F 2556471 167345126 /nfs/dbraw/zinc/34/51/26/167345126.db2.gz YLRGPBKEZVHOAW-BYPYZUCNSA-N 0 0 198.140 1.317 50 0 in-vitro ADAARN CCOC(=O)Nc1ccc(N)cc1O 395249 167345356 /nfs/dbraw/zinc/34/53/56/167345356.db2.gz SSQASADTHBSIPX-UHFFFAOYSA-N 0 0 196.206 1.543 50 0 ADAARN CCOC(=O)Nc1cccnc1 1668824 167345502 /nfs/dbraw/zinc/34/55/02/167345502.db2.gz YLRSARVOZNPQKX-UHFFFAOYSA-N 0 0 166.180 1.650 50 0 ADAARN CCOC(=O)OCC(F)(F)F 97436599 167345558 /nfs/dbraw/zinc/34/55/58/167345558.db2.gz NIQAXIMIQJNOKY-UHFFFAOYSA-N 0 0 172.102 1.722 50 0 in-vitro ADAARN CCOC(=O)[C@@H](C(C)=O)C(F)(F)F 100461511 167345663 /nfs/dbraw/zinc/34/56/63/167345663.db2.gz AQRYRSMBPVPPMZ-RXMQYKEDSA-N 0 0 198.140 1.317 50 0 in-vitro ADAARN CCOC(=O)[C@@H](C(C)=O)C(C)C 1561852 167345697 /nfs/dbraw/zinc/34/56/97/167345697.db2.gz 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/nfs/dbraw/zinc/35/33/59/167353359.db2.gz BZKQJSLASWRDNE-ZKCHVHJHSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)C[C@@H](C)CC1 4897481 167353896 /nfs/dbraw/zinc/35/38/96/167353896.db2.gz FFVHHWOJYFCNJP-JGVFFNPUSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@@H]1CC[C@H](C)O1 39066783 167353901 /nfs/dbraw/zinc/35/39/01/167353901.db2.gz FKLJADOBTFEQTO-BQBZGAKWSA-N 0 0 158.197 1.117 50 0 ADAARN CCOC(=O)[C@@H]1O[C@@]1(C)CC 1718706 167353965 /nfs/dbraw/zinc/35/39/65/167353965.db2.gz JOZYMCPJDYLLDD-XPUUQOCRSA-N 0 0 158.197 1.117 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@@H](C)C1 6403360 167353995 /nfs/dbraw/zinc/35/39/95/167353995.db2.gz JOSGKCUKGVFPRW-HTQZYQBOSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN CCOC(=O)[C@@H]1O[C@]1(C)CC 1718707 167354015 /nfs/dbraw/zinc/35/40/15/167354015.db2.gz JOZYMCPJDYLLDD-POYBYMJQSA-N 0 0 158.197 1.117 50 0 ADAARN CCOC(=O)[C@@H]1[C@H]2C(=O)CCC[C@H]21 5217860 167354038 /nfs/dbraw/zinc/35/40/38/167354038.db2.gz CZSYBCSTFANLEL-VDAHYXPESA-N 0 0 182.219 1.165 50 0 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/nfs/dbraw/zinc/35/44/76/167354476.db2.gz LGPCOXKUPUDZCE-MBTKJCJQSA-N 0 0 198.262 1.801 50 0 ADAARN CCOC(=O)[C@@H]1O[C@@]1(C)C(C)C 162255 167354482 /nfs/dbraw/zinc/35/44/82/167354482.db2.gz MOIVYHYTDXXANH-CBAPKCEASA-N 0 0 172.224 1.363 50 0 ADAARN CCOC(=O)C1=C(O)[C@H](C)CC1 32219661 167354518 /nfs/dbraw/zinc/35/45/18/167354518.db2.gz RYLWOWNENNPXNW-RNFRBKRXSA-N 0 0 170.208 1.165 50 0 ADAARN CCOC(=O)[C@@H]1CC[C@@H]2O[C@@H]2C1 34628436 167354544 /nfs/dbraw/zinc/35/45/44/167354544.db2.gz ALEAMASTTOYSRW-GJMOJQLCSA-N 0 0 170.208 1.117 50 0 ADAARN CCOC(=O)[C@@H]1C[C@@H]1C 164524 167354675 /nfs/dbraw/zinc/35/46/75/167354675.db2.gz JWYSLVLBKXDZCW-NTSWFWBYSA-N 0 0 128.171 1.206 50 0 in-vitro ADAARN CCOC(=O)[C@@H]1O[C@]1(C)C(C)C 162260 167354682 /nfs/dbraw/zinc/35/46/82/167354682.db2.gz MOIVYHYTDXXANH-IONNQARKSA-N 0 0 172.224 1.363 50 0 ADAARN CCOC(=O)[C@@H]1Cc2ccccc2N1 12359511 167354699 /nfs/dbraw/zinc/35/46/99/167354699.db2.gz KISPUTPAKVZNBI-JTQLQIEISA-N 0 0 191.230 1.586 50 0 in-vitro ADAARN CCOC(=O)[C@@H]1C[C@@H]1C1CC1 113932185 167354761 /nfs/dbraw/zinc/35/47/61/167354761.db2.gz PSFHNXQFRCLLFX-HTQZYQBOSA-N 0 0 154.209 1.596 50 0 ADAARN CCOC(=O)[C@@H]1CCc2nc[nH]c2C1 76094355 167354825 /nfs/dbraw/zinc/35/48/25/167354825.db2.gz DFGNMGGMGPHJIX-SSDOTTSWSA-N 0 0 194.234 1.078 50 0 ADAARN CCOC(=O)[C@@H]1C[C@H]1C1CC1 39087876 167354870 /nfs/dbraw/zinc/35/48/70/167354870.db2.gz PSFHNXQFRCLLFX-JGVFFNPUSA-N 0 0 154.209 1.596 50 0 ADAARN CCOC(=O)[C@@H]1O[C@H]1c1ccccc1 120332 167354924 /nfs/dbraw/zinc/35/49/24/167354924.db2.gz GOMAKLPNAAZVCJ-VHSXEESVSA-N 0 0 192.214 1.690 50 0 endogenous,in-man ADAARN CCOC(=O)C1=C(O)C[C@H](C)CC1 404403 167354989 /nfs/dbraw/zinc/35/49/89/167354989.db2.gz FFVHHWOJYFCNJP-HTQZYQBOSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@@H]1CCc2ccoc2C1 259887333 167355091 /nfs/dbraw/zinc/35/50/91/167355091.db2.gz VZWKOLHFAZEHCG-SECBINFHSA-N 0 0 194.230 1.948 50 0 ADAARN CCOC(=O)[C@@H]1OC12CCC(C)CC2 34534759 167355195 /nfs/dbraw/zinc/35/51/95/167355195.db2.gz 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/nfs/dbraw/zinc/35/60/01/167356001.db2.gz WBRNDLRGLOAFCQ-SECBINFHSA-N 0 0 188.198 1.401 50 0 ADAARN CCOC(=O)[C@H](C)C(=O)C(F)(F)F 3123563 167356346 /nfs/dbraw/zinc/35/63/46/167356346.db2.gz YLRGPBKEZVHOAW-SCSAIBSYSA-N 0 0 198.140 1.317 50 0 in-vitro ADAARN CCOC(=O)[C@@]1(C)CCCCC1=O 1561957 167356422 /nfs/dbraw/zinc/35/64/22/167356422.db2.gz JPZANUHBLDNRJV-JTQLQIEISA-N 0 0 184.235 1.699 50 0 ADAARN CCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1C 43762350 167356514 /nfs/dbraw/zinc/35/65/14/167356514.db2.gz JCUIWGIIRBLNAM-LDYMZIIASA-N 0 0 198.262 1.945 50 0 ADAARN CCOC(=O)[C@H](C)C1CCC1 299805523 167356579 /nfs/dbraw/zinc/35/65/79/167356579.db2.gz SCUABANXLDEEJN-SSDOTTSWSA-N 0 0 156.225 1.986 50 0 ADAARN CCOC(=O)[C@H](C)C(C)C 162316 167356676 /nfs/dbraw/zinc/35/66/76/167356676.db2.gz UOLDHHQOKRYISV-SSDOTTSWSA-N 0 0 144.214 1.842 50 0 ADAARN CCOC(=O)[C@H](C)C(=O)C(C)(C)C 39389466 167357146 /nfs/dbraw/zinc/35/71/46/167357146.db2.gz OXHBIQUYDSLUAH-SSDOTTSWSA-N 0 0 186.251 1.801 50 0 ADAARN CCOC(=O)[C@H](C(C)=O)C(F)(F)F 100461513 167357396 /nfs/dbraw/zinc/35/73/96/167357396.db2.gz AQRYRSMBPVPPMZ-YFKPBYRVSA-N 0 0 198.140 1.317 50 0 in-vitro ADAARN CCOC(=O)[C@H](C)C1(O)CCC1 95704889 167357426 /nfs/dbraw/zinc/35/74/26/167357426.db2.gz DVYRIHBTTVITGX-ZETCQYMHSA-N 0 0 172.224 1.101 50 0 ADAARN CCOC(=O)[C@H](C)N1CCCCC1 5326214 167357428 /nfs/dbraw/zinc/35/74/28/167357428.db2.gz ITYAIFQYIIUEEY-VIFPVBQESA-N 0 0 185.267 1.424 50 0 ADAARN CCOC(=O)[C@@H]1[C@H]2CC(F)(F)C[C@H]21 100276948 167357537 /nfs/dbraw/zinc/35/75/37/167357537.db2.gz ANIVYGYORPAKNM-ZMONIFLSSA-N 0 0 190.189 1.841 50 0 in-vitro ADAARN CCOC(=O)[C@H](CC(C)C)NC 37458890 167358046 /nfs/dbraw/zinc/35/80/46/167358046.db2.gz DZLOWRBLCHSDMR-QMMMGPOBSA-N 0 0 173.256 1.184 50 0 ADAARN CCOC(=O)[C@H](C)n1cccc1C=O 40488289 167358051 /nfs/dbraw/zinc/35/80/51/167358051.db2.gz CTNICYZNJBUCOQ-QMMMGPOBSA-N 0 0 195.218 1.425 50 0 ADAARN CCOC(=O)[C@H](C)n1ccc(C)n1 12396407 167358148 /nfs/dbraw/zinc/35/81/48/167358148.db2.gz 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/nfs/dbraw/zinc/35/97/96/167359796.db2.gz RYZXOZWWEVSPNZ-VIFPVBQESA-N 0 0 196.250 1.706 50 0 ADAARN CCOC(=O)[C@H](N)CC1CCCCC1 34444994 167359883 /nfs/dbraw/zinc/35/98/83/167359883.db2.gz NYJXAHCVTRDWEF-SNVBAGLBSA-N 0 0 199.294 1.847 50 0 ADAARN CCOC(=O)[C@H](F)CC 2147435 167360163 /nfs/dbraw/zinc/36/01/63/167360163.db2.gz ONLLXDPBECIJCM-RXMQYKEDSA-N 0 0 134.150 1.298 50 0 ADAARN CCOC(=O)[C@H](CC)n1ccnc1 12396133 167360242 /nfs/dbraw/zinc/36/02/42/167360242.db2.gz RHAAIBCLVLGQBU-QMMMGPOBSA-N 0 0 182.223 1.397 50 0 ADAARN CCOC(=O)[C@H]1CC12CCC(=O)CC2 169795897 167360443 /nfs/dbraw/zinc/36/04/43/167360443.db2.gz HJCMVQHGSABCNW-SECBINFHSA-N 0 0 196.246 1.699 50 0 ADAARN CCOC(=O)[C@H]1CC2CCN1CC2 38613848 167360446 /nfs/dbraw/zinc/36/04/46/167360446.db2.gz KCCLFMFYEDPKEL-SECBINFHSA-N 0 0 183.251 1.034 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCC[C@H](C)N1 61854979 167360476 /nfs/dbraw/zinc/36/04/76/167360476.db2.gz DQAHIIRKOORPQZ-JGVFFNPUSA-N 0 0 171.240 1.080 50 0 ADAARN CCOC(=O)[C@H]1CCC=CO1 1672292 167360495 /nfs/dbraw/zinc/36/04/95/167360495.db2.gz HXBSUCZDAYLJDO-SSDOTTSWSA-N 0 0 156.181 1.242 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)CCCCC1 4962251 167360511 /nfs/dbraw/zinc/36/05/11/167360511.db2.gz MKRBAWHVHOVBOQ-QMMMGPOBSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN CCOC(=O)[C@H](O)c1ccc(C)cc1 50975724 167360643 /nfs/dbraw/zinc/36/06/43/167360643.db2.gz YYHHYJRKGYOMKU-SNVBAGLBSA-N 0 0 194.230 1.592 50 0 ADAARN CCOC(=O)[C@H]1CC=CCC1 5650630 167360646 /nfs/dbraw/zinc/36/06/46/167360646.db2.gz BYNLHLLOIZDKIC-QMMMGPOBSA-N 0 0 154.209 1.906 50 0 ADAARN CCOC(=O)[C@H]1CCC[C@H](CO)C1 95347442 167360659 /nfs/dbraw/zinc/36/06/59/167360659.db2.gz TXNBYSMSDGTAKC-IUCAKERBSA-N 0 0 186.251 1.348 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCOC(C)(C)C1 493904 167360694 /nfs/dbraw/zinc/36/06/94/167360694.db2.gz NDUWBCWTOZJADU-QMMMGPOBSA-N 0 0 186.251 1.755 50 0 ADAARN CCOC(=O)[C@H]1CCC(=O)C(C)(C)C1 222965750 167360835 /nfs/dbraw/zinc/36/08/35/167360835.db2.gz HGBVVHZXUGJKEV-QMMMGPOBSA-N 0 0 198.262 1.945 50 0 ADAARN CCOC(=O)[C@H]1C(C)=CC(=O)O[C@H]1C 4612822 167360887 /nfs/dbraw/zinc/36/08/87/167360887.db2.gz BTBXQESVZJMYGU-CBAPKCEASA-N 0 0 198.218 1.057 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@@H]1C 72266585 167360910 /nfs/dbraw/zinc/36/09/10/167360910.db2.gz LPGXYGZNLBXGSA-POYBYMJQSA-N 0 0 170.208 1.165 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCCC[C@H]1O 1081418 167360933 /nfs/dbraw/zinc/36/09/33/167360933.db2.gz WOGRTPJVNNCUKN-JGVFFNPUSA-N 0 0 172.224 1.101 50 0 ADAARN CCOC(=O)[C@H]1C(C)=CC(=O)O[C@@H]1C 4612825 167361188 /nfs/dbraw/zinc/36/11/88/167361188.db2.gz BTBXQESVZJMYGU-APPZFPTMSA-N 0 0 198.218 1.057 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@H]1C 34618061 167361231 /nfs/dbraw/zinc/36/12/31/167361231.db2.gz LPGXYGZNLBXGSA-HTRCEHHLSA-N 0 0 170.208 1.165 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCCc2cncn21 82046772 167361290 /nfs/dbraw/zinc/36/12/90/167361290.db2.gz KKVFMRXKYPNVQU-SECBINFHSA-N 0 0 194.234 1.324 50 0 ADAARN CCOC(=O)[C@H]1CCCC[C@@H]1O 1081420 167361338 /nfs/dbraw/zinc/36/13/38/167361338.db2.gz WOGRTPJVNNCUKN-YUMQZZPRSA-N 0 0 172.224 1.101 50 0 ADAARN CCOC(=O)[C@H]1C(Cl)=NO[C@@H]1C 4557373 167361344 /nfs/dbraw/zinc/36/13/44/167361344.db2.gz OJAVUYLEOCSCSU-RFZPGFLSSA-N 0 0 191.614 1.137 50 0 ADAARN CCOC(=O)[C@H]1CCCCCN1 5315834 167361436 /nfs/dbraw/zinc/36/14/36/167361436.db2.gz SEPAWPFHCJAZRG-MRVPVSSYSA-N 0 0 171.240 1.082 50 0 ADAARN CCOC(=O)[C@H]1CCCC(=O)C1 163659 167361447 /nfs/dbraw/zinc/36/14/47/167361447.db2.gz YLRVJPQVDQQBOX-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN CCOC(=O)[C@H](O)c1ccsc1 34084815 167361489 /nfs/dbraw/zinc/36/14/89/167361489.db2.gz UVJRKQMWSKOSOF-SSDOTTSWSA-N 0 0 186.232 1.345 50 0 ADAARN CCOC(=O)[C@H]1CCCSC1=O 161118 167361660 /nfs/dbraw/zinc/36/16/60/167361660.db2.gz UBWCQIQHISJCTF-ZCFIWIBFSA-N 0 0 188.248 1.219 50 0 ADAARN CCOC(=O)[C@H](O)c1ccc(F)cc1 5856824 167361664 /nfs/dbraw/zinc/36/16/64/167361664.db2.gz CNCGHQKCIUHNRW-SECBINFHSA-N 0 0 198.193 1.422 50 0 ADAARN CCOC(=O)[C@H]1CCCC1(F)F 40572011 167361725 /nfs/dbraw/zinc/36/17/25/167361725.db2.gz RDBAGNIFQCZGRB-ZCFIWIBFSA-N 0 0 178.178 1.985 50 0 ADAARN CCOC(=O)[C@H]1CCC[C@@H](O)C1 33637272 167361727 /nfs/dbraw/zinc/36/17/27/167361727.db2.gz BGAOLPQGOBDXBH-JGVFFNPUSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)CCC(C)(C)C1 45028029 167361801 /nfs/dbraw/zinc/36/18/01/167361801.db2.gz YFWUTWTUCSYNIQ-QMMMGPOBSA-N 0 0 198.262 1.945 50 0 in-vitro ADAARN CCOC(=O)[C@H]1C(Cl)=NO[C@H]1C 4557371 167361823 /nfs/dbraw/zinc/36/18/23/167361823.db2.gz OJAVUYLEOCSCSU-CRCLSJGQSA-N 0 0 191.614 1.137 50 0 ADAARN CCOC(=O)C1=C(O)C[C@H](C)CC1 404402 167361843 /nfs/dbraw/zinc/36/18/43/167361843.db2.gz FFVHHWOJYFCNJP-SFYZADRCSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@H]1CC12CCC2 32181518 167361848 /nfs/dbraw/zinc/36/18/48/167361848.db2.gz NMHNCGKWEZUMIX-SSDOTTSWSA-N 0 0 154.209 1.740 50 0 ADAARN CCOC(=O)[C@H](O)C1CCCC1 50975199 167361929 /nfs/dbraw/zinc/36/19/29/167361929.db2.gz UHUSCRBUAMQJQA-MRVPVSSYSA-N 0 0 172.224 1.101 50 0 ADAARN CCOC(=O)[C@H]1CCCCN1C 406994 167361962 /nfs/dbraw/zinc/36/19/62/167361962.db2.gz ZICBNHLULHJETL-MRVPVSSYSA-N 0 0 171.240 1.034 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCC(=O)C[C@@H]1C 88611656 167362002 /nfs/dbraw/zinc/36/20/02/167362002.db2.gz PYWSLDVKSOZIOJ-CBAPKCEASA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@H]1CCC[C@@H](C)N1 61854981 167362116 /nfs/dbraw/zinc/36/21/16/167362116.db2.gz DQAHIIRKOORPQZ-HTQZYQBOSA-N 0 0 171.240 1.080 50 0 ADAARN CCOC(=O)[C@H](O)c1ccccc1 407065 167362139 /nfs/dbraw/zinc/36/21/39/167362139.db2.gz SAXHIDRUJXPDOD-SECBINFHSA-N 0 0 180.203 1.283 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCC(=O)C[C@H]1C 88611658 167362160 /nfs/dbraw/zinc/36/21/60/167362160.db2.gz PYWSLDVKSOZIOJ-APPZFPTMSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@H]1CCC[C@H](O)C1 33637268 167362176 /nfs/dbraw/zinc/36/21/76/167362176.db2.gz BGAOLPQGOBDXBH-YUMQZZPRSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN CCOC(=O)[C@H](O)Cc1ccccc1 14504684 167362223 /nfs/dbraw/zinc/36/22/23/167362223.db2.gz HBOGUIFRIAXYNB-SNVBAGLBSA-N 0 0 194.230 1.153 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)CC2(CC2)C1 45028043 167362314 /nfs/dbraw/zinc/36/23/14/167362314.db2.gz BRBZXNIHZZHZMW-ZETCQYMHSA-N 0 0 182.219 1.309 50 0 ADAARN CCOC(=O)[C@H]1CC12CCOCC2 88248290 167362335 /nfs/dbraw/zinc/36/23/35/167362335.db2.gz YMFHJKPSMOGHHD-MRVPVSSYSA-N 0 0 184.235 1.366 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCCCO1 50970478 167362406 /nfs/dbraw/zinc/36/24/06/167362406.db2.gz LMMSPVMUSOMTDD-SSDOTTSWSA-N 0 0 158.197 1.119 50 0 ADAARN CCOC(=O)C1=C(O)CCC2(CC2)C1 45028050 167362412 /nfs/dbraw/zinc/36/24/12/167362412.db2.gz ADUCMVOEOKSSOW-QMMMGPOBSA-N 0 0 196.246 1.699 50 0 ADAARN CCOC(=O)C1=C(O)[C@H](C)CC1 32219662 167362420 /nfs/dbraw/zinc/36/24/20/167362420.db2.gz RYLWOWNENNPXNW-RQJHMYQMSA-N 0 0 170.208 1.165 50 0 ADAARN CCOC(=O)[C@H]1CCC[C@@H](CO)C1 95347444 167362425 /nfs/dbraw/zinc/36/24/25/167362425.db2.gz TXNBYSMSDGTAKC-BDAKNGLRSA-N 0 0 186.251 1.348 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)CCCC1 3008596 167362439 /nfs/dbraw/zinc/36/24/39/167362439.db2.gz FGSGHBPKHFDJOP-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CCCc2c[nH]nc21 75945085 167362458 /nfs/dbraw/zinc/36/24/58/167362458.db2.gz QHVRZGRBVLAKHX-QMMMGPOBSA-N 0 0 194.234 1.393 50 0 ADAARN CCOC(=O)C1=C(O)CC(C)(C)C1 36372621 167362492 /nfs/dbraw/zinc/36/24/92/167362492.db2.gz IPFUOZICZJYWLT-ZETCQYMHSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@H]1C[C@H]1C 164520 167362791 /nfs/dbraw/zinc/36/27/91/167362791.db2.gz JWYSLVLBKXDZCW-RITPCOANSA-N 0 0 128.171 1.206 50 0 in-vitro ADAARN CCOC(=O)[C@H]1O[C@H]1c1ccccc1 120337 167362799 /nfs/dbraw/zinc/36/27/99/167362799.db2.gz GOMAKLPNAAZVCJ-UWVGGRQHSA-N 0 0 192.214 1.690 50 0 endogenous,in-man ADAARN CCOC(=O)C1=C(O)[C@@H](C)CC1 32219664 167362887 /nfs/dbraw/zinc/36/28/87/167362887.db2.gz RYLWOWNENNPXNW-BQBZGAKWSA-N 0 0 170.208 1.165 50 0 ADAARN CCOC(=O)[C@H]1O[C@]1(C)C(C)C 162261 167362993 /nfs/dbraw/zinc/36/29/93/167362993.db2.gz MOIVYHYTDXXANH-VXNVDRBHSA-N 0 0 172.224 1.363 50 0 ADAARN CCOC(=O)[C@H]1C[C@]1(F)Cl 33961474 167363108 /nfs/dbraw/zinc/36/31/08/167363108.db2.gz BPHKGPOPPUFFMG-INEUFUBQSA-N 0 0 166.579 1.474 50 0 ADAARN CCOC(=O)[C@H]1OC12CCCCC2 490564 167363115 /nfs/dbraw/zinc/36/31/15/167363115.db2.gz MARQMDSVINDKRX-MRVPVSSYSA-N 0 0 184.235 1.651 50 0 biogenic ADAARN CCOC(=O)[C@H]1O[C@@]1(C)CC(C)C 5857123 167363158 /nfs/dbraw/zinc/36/31/58/167363158.db2.gz PUIUZWMTQGBAIE-SCZZXKLOSA-N 0 0 186.251 1.753 50 0 ADAARN CCOC(=O)[C@H]1OC12CCC(C)CC2 34534757 167363243 /nfs/dbraw/zinc/36/32/43/167363243.db2.gz KAJXXKIXJKJMEG-INWMGODYSA-N 0 0 198.262 1.897 50 0 ADAARN CCOC(=O)[C@H]1O[C@]1(C)CC 1718705 167363292 /nfs/dbraw/zinc/36/32/92/167363292.db2.gz JOZYMCPJDYLLDD-HTRCEHHLSA-N 0 0 158.197 1.117 50 0 ADAARN CCOC(=O)[C@H]1COc2ccccc21 32141536 167363417 /nfs/dbraw/zinc/36/34/17/167363417.db2.gz SNFFLMIXGRNVJZ-VIFPVBQESA-N 0 0 192.214 1.726 50 0 in-vitro ADAARN CCOC(=O)[C@H]1[C@H]2C(=O)CCC[C@H]21 5217859 167363443 /nfs/dbraw/zinc/36/34/43/167363443.db2.gz 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/nfs/dbraw/zinc/36/41/68/167364168.db2.gz UCHZDNBUEAXSFO-SSDOTTSWSA-N 0 0 170.208 1.261 50 0 ADAARN CCOC(=O)[C@H]1Cc2ccccc2N1 2512943 167364380 /nfs/dbraw/zinc/36/43/80/167364380.db2.gz KISPUTPAKVZNBI-SNVBAGLBSA-N 0 0 191.230 1.586 50 0 in-vitro ADAARN CCOC(=O)C1=C(O)C[C@@H](C)CC1 404404 167364463 /nfs/dbraw/zinc/36/44/63/167364463.db2.gz FFVHHWOJYFCNJP-YUMQZZPRSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 250668970 167364614 /nfs/dbraw/zinc/36/46/14/167364614.db2.gz KJGNDKYUUHJMKE-RNLVFQAGSA-N 0 0 154.209 1.596 50 0 in-vitro ADAARN CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1 95708230 167364637 /nfs/dbraw/zinc/36/46/37/167364637.db2.gz ALEAMASTTOYSRW-RNJXMRFFSA-N 0 0 170.208 1.117 50 0 ADAARN CCOC(=O)[C@H]1O[C@@]1(C)CC 1718704 167364669 /nfs/dbraw/zinc/36/46/69/167364669.db2.gz JOZYMCPJDYLLDD-SVRRBLITSA-N 0 0 158.197 1.117 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@H](C)C1 6403514 167364717 /nfs/dbraw/zinc/36/47/17/167364717.db2.gz JOSGKCUKGVFPRW-YUMQZZPRSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN CCOC(=O)[C@H]1O[C@@H]1c1ccccc1 120329 167364799 /nfs/dbraw/zinc/36/47/99/167364799.db2.gz GOMAKLPNAAZVCJ-ZJUUUORDSA-N 0 0 192.214 1.690 50 0 endogenous,in-man ADAARN CCOC(=O)[C@H]1CNc2ccccc21 78094907 167364913 /nfs/dbraw/zinc/36/49/13/167364913.db2.gz AMXYINYUZBCGGG-VIFPVBQESA-N 0 0 191.230 1.759 50 0 ADAARN CCOC(=O)[C@H]1C[C@@H]1C1CC1 113932188 167364978 /nfs/dbraw/zinc/36/49/78/167364978.db2.gz PSFHNXQFRCLLFX-SFYZADRCSA-N 0 0 154.209 1.596 50 0 ADAARN CCOC(=O)[C@H]1C[C@H]1C1CC1 39087875 167365031 /nfs/dbraw/zinc/36/50/31/167365031.db2.gz PSFHNXQFRCLLFX-YUMQZZPRSA-N 0 0 154.209 1.596 50 0 ADAARN CCOC(=O)[C@H]1CCc2ccoc2C1 259887350 167365058 /nfs/dbraw/zinc/36/50/58/167365058.db2.gz VZWKOLHFAZEHCG-VIFPVBQESA-N 0 0 194.230 1.948 50 0 ADAARN CCOC(=O)c1[nH]c(C)c2c1CCC2 34172348 167365292 /nfs/dbraw/zinc/36/52/92/167365292.db2.gz LREAKIOHGFXQBI-UHFFFAOYSA-N 0 0 193.246 1.989 50 0 ADAARN CCOC(=O)c1c(Cl)cnn1C 355153 167365301 /nfs/dbraw/zinc/36/53/01/167365301.db2.gz STSMINZMBPQJJC-UHFFFAOYSA-N 0 0 188.614 1.250 50 0 ADAARN CCOC(=O)c1c(C)cc(O)cc1O 160491 167365322 /nfs/dbraw/zinc/36/53/22/167365322.db2.gz UQSRXQMIXSZGLA-UHFFFAOYSA-N 0 0 196.202 1.583 50 0 biogenic,in-vitro ADAARN CCOC(=O)c1[nH]cc(C)c1C 402330 167365377 /nfs/dbraw/zinc/36/53/77/167365377.db2.gz XUIPYRXOVPTMHC-UHFFFAOYSA-N 0 0 167.208 1.808 50 0 in-vitro ADAARN CCOC(=O)c1c(C)noc1C 157366 167365416 /nfs/dbraw/zinc/36/54/16/167365416.db2.gz OQRHVDXUJAQVNT-UHFFFAOYSA-N 0 0 169.180 1.468 50 0 in-vitro ADAARN CCOC(=O)c1c(CC)n[nH]c1C 402579 167365429 /nfs/dbraw/zinc/36/54/29/167365429.db2.gz ZFLWETDCCXNVML-UHFFFAOYSA-N 0 0 182.223 1.457 50 0 ADAARN CCOC(=O)c1c(C)cc(C)[nH]c1=O 8648828 167365446 /nfs/dbraw/zinc/36/54/46/167365446.db2.gz GZBUMXFWJBMWEE-UHFFFAOYSA-N 0 0 195.218 1.168 50 0 in-vitro ADAARN CCOC(=O)c1c(C)[nH]c(C=O)c1C 1729614 167365491 /nfs/dbraw/zinc/36/54/91/167365491.db2.gz GDISALBEIGGPER-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 in-vitro ADAARN CCOC(=O)c1c(C)noc1C(C)=O 166487 167365526 /nfs/dbraw/zinc/36/55/26/167365526.db2.gz MPDKUFZYJWTWJE-UHFFFAOYSA-N 0 0 197.190 1.362 50 0 in-vitro ADAARN CCOC(=O)c1c(C)nn(C)c1C 402173 167365533 /nfs/dbraw/zinc/36/55/33/167365533.db2.gz FNZSSAPYUITUIX-UHFFFAOYSA-N 0 0 182.223 1.214 50 0 in-vitro ADAARN CCOC(=O)c1[nH]c(=S)[nH]c1C 16982966 167365546 /nfs/dbraw/zinc/36/55/46/167365546.db2.gz XOBQIIBCIWMREU-UHFFFAOYSA-N 0 0 186.236 1.557 50 0 in-vitro ADAARN CCOC(=O)c1c(O)c[nH]c1C 100041725 167365558 /nfs/dbraw/zinc/36/55/58/167365558.db2.gz VTIHENAVVVSKEI-UHFFFAOYSA-N 0 0 169.180 1.205 50 0 ADAARN CCOC(=O)c1c(C)nc(C)nc1C 39422764 167365583 /nfs/dbraw/zinc/36/55/83/167365583.db2.gz JLNRQWMYAYZEMG-UHFFFAOYSA-N 0 0 194.234 1.579 50 0 ADAARN CCOC(=O)c1c(C(C)=O)noc1C 1398708 167365592 /nfs/dbraw/zinc/36/55/92/167365592.db2.gz VIUPXZSYNBYTAS-UHFFFAOYSA-N 0 0 197.190 1.362 50 0 ADAARN CCOC(=O)c1c(C)ccnc1C 156667 167365680 /nfs/dbraw/zinc/36/56/80/167365680.db2.gz DIZHKKYVLBSXAW-UHFFFAOYSA-N 0 0 179.219 1.875 50 0 in-vitro ADAARN CCOC(=O)c1c(C)cncc1F 230599500 167365685 /nfs/dbraw/zinc/36/56/85/167365685.db2.gz MGQFWIMNXUOUPW-UHFFFAOYSA-N 0 0 183.182 1.706 50 0 in-vitro ADAARN CCOC(=O)c1c(C)nsc1N 126361 167365706 /nfs/dbraw/zinc/36/57/06/167365706.db2.gz ZDGBWOZFPKNORL-UHFFFAOYSA-N 0 0 186.236 1.210 50 0 in-vitro ADAARN CCOC(=O)c1c(C)csc1N 80323 167365939 /nfs/dbraw/zinc/36/59/39/167365939.db2.gz ILYCZKOBLRJJSW-UHFFFAOYSA-N 0 0 185.248 1.815 50 0 in-vitro ADAARN CCOC(=O)c1[nH]c(C)cc1N 66339223 167365989 /nfs/dbraw/zinc/36/59/89/167365989.db2.gz OOSMAEUAYYOGKI-UHFFFAOYSA-N 0 0 168.196 1.082 50 0 in-vitro ADAARN CCOC(=O)c1c(O)cccc1O 2581144 167366126 /nfs/dbraw/zinc/36/61/26/167366126.db2.gz MIGILBRMELSWJT-UHFFFAOYSA-N 0 0 182.175 1.275 50 0 ADAARN CCOC(=O)c1c(CC)noc1C 156187 167366138 /nfs/dbraw/zinc/36/61/38/167366138.db2.gz JDWLDZUUTIPZHV-UHFFFAOYSA-N 0 0 183.207 1.722 50 0 ADAARN CCOC(=O)c1[nH]ccc1C 4228204 167366193 /nfs/dbraw/zinc/36/61/93/167366193.db2.gz FGILMAYWLMWCQA-UHFFFAOYSA-N 0 0 153.181 1.500 50 0 in-vitro ADAARN CCOC(=O)c1[nH]cc2c1CC=CC2 238289491 167366200 /nfs/dbraw/zinc/36/62/00/167366200.db2.gz NPMGKZYSVKFVSF-UHFFFAOYSA-N 0 0 191.230 1.846 50 0 ADAARN CCOC(=O)c1[nH]c(C)c(CO)c1C 158978 167366339 /nfs/dbraw/zinc/36/63/39/167366339.db2.gz JRGMZVGYKJMSHG-UHFFFAOYSA-N 0 0 197.234 1.301 50 0 ADAARN CCOC(=O)c1c(C)cc(C)nc1N 15019550 167366349 /nfs/dbraw/zinc/36/63/49/167366349.db2.gz BHKMEZFAPBBDSV-UHFFFAOYSA-N 0 0 194.234 1.457 50 0 ADAARN CCOC(=O)c1c(C)noc1[C@@H](C)O 39599807 167366408 /nfs/dbraw/zinc/36/64/08/167366408.db2.gz GVYLTQLBKZFDJN-ZCFIWIBFSA-N 0 0 199.206 1.213 50 0 ADAARN CCOC(=O)[C@]1(F)CCCCC1=O 2572808 167366507 /nfs/dbraw/zinc/36/65/07/167366507.db2.gz WBRNDLRGLOAFCQ-VIFPVBQESA-N 0 0 188.198 1.401 50 0 ADAARN CCOC(=O)c1[nH]c(C)cc1C 38817 167366538 /nfs/dbraw/zinc/36/65/38/167366538.db2.gz IZSBSZYFPYIJDI-UHFFFAOYSA-N 0 0 167.208 1.808 50 0 in-vitro ADAARN CCOC(=O)c1[nH]c(C)c(C=O)c1C 158975 167366579 /nfs/dbraw/zinc/36/65/79/167366579.db2.gz CLJUICOFPKFFGJ-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 in-vitro ADAARN CCOC(=O)c1c(C)cc(C)n1C 34303141 167366583 /nfs/dbraw/zinc/36/65/83/167366583.db2.gz NBSXNLNHQRYDTC-UHFFFAOYSA-N 0 0 181.235 1.819 50 0 ADAARN CCOC(=O)c1[nH]ccc1F 45800829 167366598 /nfs/dbraw/zinc/36/65/98/167366598.db2.gz XKAWEJUJIOUTRS-UHFFFAOYSA-N 0 0 157.144 1.331 50 0 ADAARN CCOC(=O)c1c(N)cccc1O 82046543 167366623 /nfs/dbraw/zinc/36/66/23/167366623.db2.gz WMPIXNYJHKHSJG-UHFFFAOYSA-N 0 0 181.191 1.151 50 0 ADAARN CCOC(=O)[C@]1(C)CCCCC1=O 2046511 167366651 /nfs/dbraw/zinc/36/66/51/167366651.db2.gz JPZANUHBLDNRJV-SNVBAGLBSA-N 0 0 184.235 1.699 50 0 ADAARN CCOC(=O)c1c(C)[nH]c(C)cc1=O 8931823 167366671 /nfs/dbraw/zinc/36/66/71/167366671.db2.gz DLHHQCQHFXZHRR-UHFFFAOYSA-N 0 0 195.218 1.168 50 0 biogenic ADAARN CCOC(=O)c1c(C)noc1[C@H](C)O 39599810 167366680 /nfs/dbraw/zinc/36/66/80/167366680.db2.gz GVYLTQLBKZFDJN-LURJTMIESA-N 0 0 199.206 1.213 50 0 ADAARN CCOC(=O)c1[nH]c(C=O)c(C)c1C 3132843 167366687 /nfs/dbraw/zinc/36/66/87/167366687.db2.gz JOTQAIVFNWNMHR-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 ADAARN CCOC(=O)c1c(N)cccc1F 35306987 167366708 /nfs/dbraw/zinc/36/67/08/167366708.db2.gz ZOEDCXVSDKUJQP-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 in-vitro ADAARN CCOC(=O)c1c(C)cc(=O)[nH]c1C 2566519 167366751 /nfs/dbraw/zinc/36/67/51/167366751.db2.gz XIRRHMRGKFDBIA-UHFFFAOYSA-N 0 0 195.218 1.168 50 0 in-vitro ADAARN CCOC(=O)c1[nH]c(C)c(F)c1C 66346000 167366791 /nfs/dbraw/zinc/36/67/91/167366791.db2.gz JUUPDDQIQYJTOH-UHFFFAOYSA-N 0 0 185.198 1.947 50 0 ADAARN CCOC(=O)c1[nH]c(C)c(C)c1N 39116599 167366797 /nfs/dbraw/zinc/36/67/97/167366797.db2.gz RUCKEQXDHWOWNP-UHFFFAOYSA-N 0 0 182.223 1.390 50 0 in-vitro ADAARN CCOC(=O)c1n[nH]c2c1CCCC2 6658351 167366810 /nfs/dbraw/zinc/36/68/10/167366810.db2.gz HESKTUHERVMQMI-UHFFFAOYSA-N 0 0 194.234 1.465 50 0 in-vitro ADAARN CCOC(=O)c1c(C)n[nH]c1C 109930 167366817 /nfs/dbraw/zinc/36/68/17/167366817.db2.gz BCKARVLFIJPHQU-UHFFFAOYSA-N 0 0 168.196 1.203 50 0 in-vivo 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82419790 167368060 /nfs/dbraw/zinc/36/80/60/167368060.db2.gz XMKHEATVFWAIMD-UHFFFAOYSA-N 0 0 181.191 1.729 50 0 in-vitro ADAARN CCOC(=O)c1cc(C)sc1N 2387670 167368133 /nfs/dbraw/zinc/36/81/33/167368133.db2.gz AYBUNZGJQVYGTM-UHFFFAOYSA-N 0 0 185.248 1.815 50 0 in-vitro ADAARN CCOC(=O)c1cc(C=O)sc1N 15634711 167368153 /nfs/dbraw/zinc/36/81/53/167368153.db2.gz DRWDQTVIVIKOQG-UHFFFAOYSA-N 0 0 199.231 1.320 50 0 ADAARN CCOC(=O)c1cc(C(F)F)[nH]n1 72209485 167368186 /nfs/dbraw/zinc/36/81/86/167368186.db2.gz SITMASZMBKIGMK-UHFFFAOYSA-N 0 0 190.149 1.524 50 0 ADAARN CCOC(=O)c1ccc(C)o1 33682264 167368249 /nfs/dbraw/zinc/36/82/49/167368249.db2.gz CDQUPTICIPKERO-UHFFFAOYSA-N 0 0 154.165 1.765 50 0 in-vitro ADAARN CCOC(=O)c1ccc(=S)[nH]c1 22177069 167368256 /nfs/dbraw/zinc/36/82/56/167368256.db2.gz CKUOYKJEONNLOF-UHFFFAOYSA-N 0 0 183.232 1.921 50 0 ADAARN CCOC(=O)c1ccc(C)cn1 39189707 167368264 /nfs/dbraw/zinc/36/82/64/167368264.db2.gz QURWMBHAPRCRJZ-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]nc1C(C)C 8700047 167368277 /nfs/dbraw/zinc/36/82/77/167368277.db2.gz CBQOEYAQFVRTNV-UHFFFAOYSA-N 0 0 182.223 1.710 50 0 in-vitro ADAARN CCOC(=O)c1cc(N)cc(N)c1 1995092 167368300 /nfs/dbraw/zinc/36/83/00/167368300.db2.gz IDLVQOMJOKNXSL-UHFFFAOYSA-N 0 0 180.207 1.028 50 0 in-vitro ADAARN CCOC(=O)c1cc(OC)ccc1O 2566172 167368304 /nfs/dbraw/zinc/36/83/04/167368304.db2.gz QFDVMOCQOGCDKA-UHFFFAOYSA-N 0 0 196.202 1.578 50 0 in-vitro ADAARN CCOC(=O)c1cc(C(C)=O)oc1C 446244 167368350 /nfs/dbraw/zinc/36/83/50/167368350.db2.gz ANOCIKNIQRBSKB-UHFFFAOYSA-N 0 0 196.202 1.967 50 0 in-vitro ADAARN CCOC(=O)c1cc(C)nnc1C 16887760 167368375 /nfs/dbraw/zinc/36/83/75/167368375.db2.gz IZRJQEVPEGZWRZ-UHFFFAOYSA-N 0 0 180.207 1.270 50 0 ADAARN CCOC(=O)c1cc(OC)ccc1N 37475555 167368498 /nfs/dbraw/zinc/36/84/98/167368498.db2.gz POJXEDATMPDTHT-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 ADAARN CCOC(=O)c1cc(C2CC2)n(C)n1 49582284 167368502 /nfs/dbraw/zinc/36/85/02/167368502.db2.gz KLXROKKUWNRMEO-UHFFFAOYSA-N 0 0 194.234 1.474 50 0 in-vitro ADAARN CCOC(=O)c1cc(F)ccc1N 20302659 167368511 /nfs/dbraw/zinc/36/85/11/167368511.db2.gz HSKOREORSSOUOG-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 ADAARN CCOC(=O)c1cc(Cl)n[nH]1 72190597 167368537 /nfs/dbraw/zinc/36/85/37/167368537.db2.gz WXRAGHWFXPRSLV-UHFFFAOYSA-N 0 0 174.587 1.240 50 0 in-vitro ADAARN CCOC(=O)c1cc2n(n1)CCCC2 36473358 167368559 /nfs/dbraw/zinc/36/85/59/167368559.db2.gz RLYRMESNENRMHE-UHFFFAOYSA-N 0 0 194.234 1.396 50 0 in-vitro ADAARN CCOC(=O)c1ccc(C)c(NN)c1 32224410 167368564 /nfs/dbraw/zinc/36/85/64/167368564.db2.gz IQSQPJCGYBEXBO-UHFFFAOYSA-N 0 0 194.234 1.457 50 0 ADAARN CCOC(=O)c1c[nH]c2cccnc12 95934715 167368584 /nfs/dbraw/zinc/36/85/84/167368584.db2.gz SSOULCZNJMHBOC-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1ccc(C=O)o1 34595092 167368634 /nfs/dbraw/zinc/36/86/34/167368634.db2.gz FPNANULSSQHZSS-UHFFFAOYSA-N 0 0 168.148 1.269 50 0 in-vitro ADAARN CCOC(=O)c1ccc(C(C)=O)cn1 43827747 167368644 /nfs/dbraw/zinc/36/86/44/167368644.db2.gz RFDWKERHLALZLF-UHFFFAOYSA-N 0 0 193.202 1.461 50 0 ADAARN CCOC(=O)c1cc(C)on1 118737 167368675 /nfs/dbraw/zinc/36/86/75/167368675.db2.gz OCCIGHIQVMLYBZ-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1cc(C(C)C)on1 14988247 167368711 /nfs/dbraw/zinc/36/87/11/167368711.db2.gz PVQVIEIJKPRYEI-UHFFFAOYSA-N 0 0 183.207 1.975 50 0 ADAARN CCOC(=O)c1cc(OCC)ccn1 66327911 167368719 /nfs/dbraw/zinc/36/87/19/167368719.db2.gz LJXADWCGSBYCDC-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 ADAARN CCOC(=O)c1cc(C)c[nH]1 2556934 167368735 /nfs/dbraw/zinc/36/87/35/167368735.db2.gz RWFKYBVNHRKZSN-UHFFFAOYSA-N 0 0 153.181 1.500 50 0 in-vitro ADAARN CCOC(=O)c1cc(C)[nH]c(=O)c1 12359482 167368742 /nfs/dbraw/zinc/36/87/42/167368742.db2.gz WZUAZSMUJJUHMM-UHFFFAOYSA-N 0 0 181.191 1.272 50 0 ADAARN CCOC(=O)c1cc(C)ccc1N 20429564 167368755 /nfs/dbraw/zinc/36/87/55/167368755.db2.gz OROMVXLWBWNXIW-UHFFFAOYSA-N 0 0 179.219 1.754 50 0 in-vitro ADAARN CCOC(=O)c1cc2c[nH]ccc-2n1 35269786 167368822 /nfs/dbraw/zinc/36/88/22/167368822.db2.gz AMDUQHCPGUSRQS-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1cc2occc2[nH]1 5066511 167368864 /nfs/dbraw/zinc/36/88/64/167368864.db2.gz NNABKJKQNGGLKM-UHFFFAOYSA-N 0 0 179.175 1.938 50 0 ADAARN CCOC(=O)c1cc(C(C)=O)[nH]c1C 34926312 167368977 /nfs/dbraw/zinc/36/89/77/167368977.db2.gz DBHJKDODZRFMQN-UHFFFAOYSA-N 0 0 195.218 1.702 50 0 ADAARN CCOC(=O)c1cc(O)ccc1F 47202833 167369008 /nfs/dbraw/zinc/36/90/08/167369008.db2.gz YIOKGMPKRJQQJE-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 ADAARN CCOC(=O)c1cc(Cl)on1 45930216 167369041 /nfs/dbraw/zinc/36/90/41/167369041.db2.gz NXEVNGXFHGZHPC-UHFFFAOYSA-N 0 0 175.571 1.505 50 0 in-vitro ADAARN CCOC(=O)c1cc(C)n(CC)n1 9340986 167369111 /nfs/dbraw/zinc/36/91/11/167369111.db2.gz UMXRSKKACFNPNO-UHFFFAOYSA-N 0 0 182.223 1.388 50 0 in-vitro ADAARN CCOC(=O)c1cc(C)c(C)[nH]1 2526734 167369121 /nfs/dbraw/zinc/36/91/21/167369121.db2.gz NJUXFNQDUIJYPO-UHFFFAOYSA-N 0 0 167.208 1.808 50 0 in-vitro 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ILDJJTQWIZLGPO-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1ccc(NC=O)cc1 396368 167370894 /nfs/dbraw/zinc/37/08/94/167370894.db2.gz XXNAVWORVSFFAD-UHFFFAOYSA-N 0 0 193.202 1.432 50 0 in-vitro ADAARN CCOC(=O)c1ccc(Cl)nn1 12016252 167370930 /nfs/dbraw/zinc/37/09/30/167370930.db2.gz GVSVPKDEHFOXSW-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(=O)c1ccc2n[nH]nc2c1 5285444 167370961 /nfs/dbraw/zinc/37/09/61/167370961.db2.gz INHQGDXFYZBMFS-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1ccc(F)c(C)c1N 43321425 167370993 /nfs/dbraw/zinc/37/09/93/167370993.db2.gz LIFDWBQEBSPLSF-UHFFFAOYSA-N 0 0 197.209 1.893 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N(C)C)nc1 38540880 167371000 /nfs/dbraw/zinc/37/10/00/167371000.db2.gz RSMUJSRGEWAEHO-UHFFFAOYSA-N 0 0 194.234 1.324 50 0 ADAARN CCOC(=O)c1cccc(N)c1C 2571285 167371004 /nfs/dbraw/zinc/37/10/04/167371004.db2.gz RZDRJEHTKWQFQO-UHFFFAOYSA-N 0 0 179.219 1.754 50 0 in-vitro ADAARN CCOC(=O)c1ccc2nccn2c1 36466792 167371020 /nfs/dbraw/zinc/37/10/20/167371020.db2.gz QPESMSWFRPZADJ-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1cccc(N)c1N 38325025 167371050 /nfs/dbraw/zinc/37/10/50/167371050.db2.gz SBNFMGRCKKFSLR-UHFFFAOYSA-N 0 0 180.207 1.028 50 0 ADAARN CCOC(=O)c1ccn2ccnc2c1 12471773 167371085 /nfs/dbraw/zinc/37/10/85/167371085.db2.gz UWYWNAGXCZHLLM-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1cccnc1C 389506 167371118 /nfs/dbraw/zinc/37/11/18/167371118.db2.gz TZORNSWZUZDUCU-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 in-vitro ADAARN CCOC(=O)c1ccc(O)c(C=O)c1 1705285 167371128 /nfs/dbraw/zinc/37/11/28/167371128.db2.gz WOANOAGQWVVXQR-UHFFFAOYSA-N 0 0 194.186 1.381 50 0 ADAARN CCOC(=O)c1cn2c(n1)CCC2 196246137 167371147 /nfs/dbraw/zinc/37/11/47/167371147.db2.gz GNHHCFKOGRVRHC-UHFFFAOYSA-N 0 0 180.207 1.006 50 0 ADAARN CCOC(=O)c1cccc(NC)c1 62796675 167371159 /nfs/dbraw/zinc/37/11/59/167371159.db2.gz TZBSDSALNYZBHA-UHFFFAOYSA-N 0 0 179.219 1.905 50 0 in-vitro ADAARN CCOC(=O)c1cccc(C)c1O 1627248 167371168 /nfs/dbraw/zinc/37/11/68/167371168.db2.gz NSRLIMVWJNHWJW-UHFFFAOYSA-N 0 0 180.203 1.877 50 0 in-vitro ADAARN CCOC(=O)c1ccnn1C(F)F 72190654 167371197 /nfs/dbraw/zinc/37/11/97/167371197.db2.gz KXGUFDQXUNGUDW-UHFFFAOYSA-N 0 0 190.149 1.455 50 0 ADAARN CCOC(=O)c1ccc(N)c(N)c1 71497 167371209 /nfs/dbraw/zinc/37/12/09/167371209.db2.gz NUJBTXFFJUGENN-UHFFFAOYSA-N 0 0 180.207 1.028 50 0 in-vitro ADAARN CCOC(=O)c1ccccc1N 3861699 167371227 /nfs/dbraw/zinc/37/12/27/167371227.db2.gz TWLLPUMZVVGILS-UHFFFAOYSA-N 0 0 165.192 1.446 50 0 endogenous,in-man ADAARN CCOC(=O)c1ccccn1 391889 167371245 /nfs/dbraw/zinc/37/12/45/167371245.db2.gz FQYYIPZPELSLDK-UHFFFAOYSA-N 0 0 151.165 1.258 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)c(OC)c1 28278499 167371271 /nfs/dbraw/zinc/37/12/71/167371271.db2.gz DZXKUQHCFAKAJP-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 in-vitro ADAARN CCOC(=O)c1cccnc1OCC 39207568 167371287 /nfs/dbraw/zinc/37/12/87/167371287.db2.gz WJIBAKMAWMCQDU-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 ADAARN CCOC(=O)c1cccc2nonc12 259802351 167371303 /nfs/dbraw/zinc/37/13/03/167371303.db2.gz JZLGXHQPSUKWEJ-UHFFFAOYSA-N 0 0 192.174 1.400 50 0 in-vitro ADAARN CCOC(=O)c1cccc(O)c1C 34541675 167371329 /nfs/dbraw/zinc/37/13/29/167371329.db2.gz WWTLEVOTRVPTOD-UHFFFAOYSA-N 0 0 180.203 1.877 50 0 ADAARN CCOC(=O)c1ccc(F)cc1O 40448007 167371343 /nfs/dbraw/zinc/37/13/43/167371343.db2.gz SXNJTQFUPJOBMO-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 ADAARN CCOC(=O)c1ccc2n[nH]cc2c1 1420666 167371358 /nfs/dbraw/zinc/37/13/58/167371358.db2.gz SKABXDPLIJIWLR-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1cccn2nccc12 165383682 167371380 /nfs/dbraw/zinc/37/13/80/167371380.db2.gz GYLQOGGBMUMELA-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 ADAARN CCOC(=O)c1ccnn1CC 26546255 167371388 /nfs/dbraw/zinc/37/13/88/167371388.db2.gz MQOWGAJUPXXLNH-UHFFFAOYSA-N 0 0 168.196 1.080 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)c(C)c1 1433345 167371401 /nfs/dbraw/zinc/37/14/01/167371401.db2.gz JUKRQDBAJXYXIR-UHFFFAOYSA-N 0 0 179.219 1.754 50 0 in-vitro ADAARN CCOC(=O)c1cccn2cncc12 82046535 167371410 /nfs/dbraw/zinc/37/14/10/167371410.db2.gz IZZCPMXJHNYFKD-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 ADAARN CCOC(=O)c1ccccc1OC 2560581 167371421 /nfs/dbraw/zinc/37/14/21/167371421.db2.gz FNODWEPAWIJGPM-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 ADAARN CCOC(=O)c1ccc(N)c(F)c1 8698536 167371435 /nfs/dbraw/zinc/37/14/35/167371435.db2.gz SPGMDXDPJKEDGC-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 ADAARN CCOC(=O)c1ccc(O)cc1 1392 167371478 /nfs/dbraw/zinc/37/14/78/167371478.db2.gz NUVBSKCKDOMJSU-UHFFFAOYSA-N 0 0 166.176 1.569 50 0 endogenous,in-man ADAARN CCOC(=O)c1ccc(NN)cc1C 223873731 167371484 /nfs/dbraw/zinc/37/14/84/167371484.db2.gz WFVRWNUXMZDIMM-UHFFFAOYSA-N 0 0 194.234 1.457 50 0 in-vitro ADAARN CCOC(=O)c1ccc(O)cc1O 338209 167371500 /nfs/dbraw/zinc/37/15/00/167371500.db2.gz BRDIPNLKURUXCU-UHFFFAOYSA-N 0 0 182.175 1.275 50 0 biogenic,in-vitro ADAARN CCOC(=O)c1ccn(C(F)F)n1 72190653 167371516 /nfs/dbraw/zinc/37/15/16/167371516.db2.gz ZNBGWARNHBXDDV-UHFFFAOYSA-N 0 0 190.149 1.455 50 0 ADAARN CCOC(=O)c1cn2ccccc2n1 333995 167371523 /nfs/dbraw/zinc/37/15/23/167371523.db2.gz GNFACXDTRBVZJE-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ccc(NC(C)=O)o1 406364 167371533 /nfs/dbraw/zinc/37/15/33/167371533.db2.gz BUSDCUNLRGSIRI-UHFFFAOYSA-N 0 0 197.190 1.415 50 0 ADAARN CCOC(=O)c1cn(CC)nc1C 96372343 167371553 /nfs/dbraw/zinc/37/15/53/167371553.db2.gz XVRCMCUXKFZVGZ-UHFFFAOYSA-N 0 0 182.223 1.388 50 0 ADAARN CCOC(=O)c1cccn1C 5858368 167371621 /nfs/dbraw/zinc/37/16/21/167371621.db2.gz IIKHONWHFIKUQV-UHFFFAOYSA-N 0 0 153.181 1.202 50 0 in-vitro ADAARN CCOC(=O)c1ccoc1C 389769 167371641 /nfs/dbraw/zinc/37/16/41/167371641.db2.gz DOHUEYINVDLUSG-UHFFFAOYSA-N 0 0 154.165 1.765 50 0 in-vitro ADAARN CCOC(=O)c1ccc(NC)c(N)c1 161817 167371648 /nfs/dbraw/zinc/37/16/48/167371648.db2.gz ZPJHHBPBCFRECW-UHFFFAOYSA-N 0 0 194.234 1.487 50 0 in-vitro ADAARN CCOC(=O)c1ccc(O)c(OC)c1 394800 167371652 /nfs/dbraw/zinc/37/16/52/167371652.db2.gz MWAYRGBWOVHDDZ-UHFFFAOYSA-N 0 0 196.202 1.578 50 0 biogenic,in-vitro ADAARN CCOC(=O)c1cccc(C)n1 404168 167371670 /nfs/dbraw/zinc/37/16/70/167371670.db2.gz FMSXHQBTRLUYHP-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 ADAARN CCOC(=O)c1ccc(N(C)C)cc1 163486 167371674 /nfs/dbraw/zinc/37/16/74/167371674.db2.gz FZUGPQWGEGAKET-UHFFFAOYSA-N 0 0 193.246 1.929 50 0 in-vitro ADAARN CCOC(=O)c1ccn(C(C)C)n1 26547076 167371690 /nfs/dbraw/zinc/37/16/90/167371690.db2.gz OOSYBDIVLBCQCU-UHFFFAOYSA-N 0 0 182.223 1.641 50 0 ADAARN CCOC(=O)c1ccc(F)cn1 34589078 167371704 /nfs/dbraw/zinc/37/17/04/167371704.db2.gz AHMGOYHQXHQSQE-UHFFFAOYSA-N 0 0 169.155 1.397 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)cc1OC 34017035 167371706 /nfs/dbraw/zinc/37/17/06/167371706.db2.gz CYXBQXFRXCNWCF-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 ADAARN CCOC(=O)c1ccc[nH]1 165736 167371751 /nfs/dbraw/zinc/37/17/51/167371751.db2.gz PAEYAKGINDQUCT-UHFFFAOYSA-N 0 0 139.154 1.191 50 0 in-man ADAARN CCOC(=O)c1cccc2nccn12 38283365 167371762 /nfs/dbraw/zinc/37/17/62/167371762.db2.gz UHVVQICOKBGMQG-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ccccc1O 157490 167371799 /nfs/dbraw/zinc/37/17/99/167371799.db2.gz GYCKQBWUSACYIF-UHFFFAOYSA-N 0 0 166.176 1.569 50 0 endogenous,in-man ADAARN CCOC(=O)c1ccn(CC)n1 26546409 167371809 /nfs/dbraw/zinc/37/18/09/167371809.db2.gz KDWBNCMQHDWOOR-UHFFFAOYSA-N 0 0 168.196 1.080 50 0 ADAARN CCOC(=O)c1cccc(C)c1N 20362702 167371815 /nfs/dbraw/zinc/37/18/15/167371815.db2.gz QSUCKPVSAAMSIM-UHFFFAOYSA-N 0 0 179.219 1.754 50 0 ADAARN CCOC(=O)c1ccnc2[nH]ccc12 71789022 167371822 /nfs/dbraw/zinc/37/18/22/167371822.db2.gz CKCBQXQNAUHBDX-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 ADAARN CCOC(=O)c1cn2ccsc2n1 2549451 167371834 /nfs/dbraw/zinc/37/18/34/167371834.db2.gz PIURXAHSTOGOSU-UHFFFAOYSA-N 0 0 196.231 1.573 50 0 in-vitro ADAARN CCOC(=O)c1ccc2c(c1)CCO2 43503495 167371850 /nfs/dbraw/zinc/37/18/50/167371850.db2.gz RDFGKEYAPCVISE-UHFFFAOYSA-N 0 0 192.214 1.798 50 0 in-vitro ADAARN CCOC(=O)c1ccc(F)c(O)c1 47202837 167371865 /nfs/dbraw/zinc/37/18/65/167371865.db2.gz QBOPWLOHFBLVGT-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 in-vitro ADAARN CCOC(=O)c1ccc(OCC)nc1 34414846 167371875 /nfs/dbraw/zinc/37/18/75/167371875.db2.gz FBQJIRFPCZOBRI-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 ADAARN CCOC(=O)c1ccnc(OC)c1 34122852 167371895 /nfs/dbraw/zinc/37/18/95/167371895.db2.gz VGDZPGBZLGNFBF-UHFFFAOYSA-N 0 0 181.191 1.267 50 0 in-vitro ADAARN CCOC(=O)c1cccc(O)c1F 47202829 167371901 /nfs/dbraw/zinc/37/19/01/167371901.db2.gz GCYCCDMPSNIVDM-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 ADAARN CCOC(=O)c1ccnc(Cl)c1 2599083 167371912 /nfs/dbraw/zinc/37/19/12/167371912.db2.gz IGRLNCOFYMWKBU-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1cccc(C(C)=O)n1 16696788 167371930 /nfs/dbraw/zinc/37/19/30/167371930.db2.gz COYXIUHSZNHMAS-UHFFFAOYSA-N 0 0 193.202 1.461 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)cc1 12358719 167371936 /nfs/dbraw/zinc/37/19/36/167371936.db2.gz BLFLLBZGZJTVJG-UHFFFAOYSA-N 0 0 165.192 1.446 50 0 fda ADAARN CCOC(=O)c1cccnc1NC 21011613 167371975 /nfs/dbraw/zinc/37/19/75/167371975.db2.gz QRZKSXMODOEUOH-UHFFFAOYSA-N 0 0 180.207 1.300 50 0 in-vitro ADAARN CCOC(=O)c1ccc(F)nc1 34266140 167371985 /nfs/dbraw/zinc/37/19/85/167371985.db2.gz SWIMQDNPJDCTLE-UHFFFAOYSA-N 0 0 169.155 1.397 50 0 in-vitro ADAARN CCOC(=O)c1cccc2[nH]cnc12 39415889 167371993 /nfs/dbraw/zinc/37/19/93/167371993.db2.gz BIROFVBTDWNLKU-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 ADAARN CCOC(=O)c1cccc(Cl)n1 34622230 167372009 /nfs/dbraw/zinc/37/20/09/167372009.db2.gz ORSVWYSFUABOQU-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)C1=CCC(=O)S1 32250520 167372054 /nfs/dbraw/zinc/37/20/54/167372054.db2.gz IEWDPHWXMKQLDS-UHFFFAOYSA-N 0 0 172.205 1.630 50 0 ADAARN CCOC(=O)c1ccncc1Cl 2524997 167372077 /nfs/dbraw/zinc/37/20/77/167372077.db2.gz VNSAFDGQUZWUFE-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1cccnc1F 47202860 167372116 /nfs/dbraw/zinc/37/21/16/167372116.db2.gz AKVVBYDLMJMJRW-UHFFFAOYSA-N 0 0 169.155 1.397 50 0 in-vitro ADAARN CCOC(=O)c1ccc2[nH]cnc2c1 9940863 167372125 /nfs/dbraw/zinc/37/21/25/167372125.db2.gz HUOIDCCHUGUZQS-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1ccc(OC)c(N)c1 2566133 167372133 /nfs/dbraw/zinc/37/21/33/167372133.db2.gz FEWCDEPEMGXGFK-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 in-vitro ADAARN CCOC(=O)c1ccnc(SC)n1 21303307 167372153 /nfs/dbraw/zinc/37/21/53/167372153.db2.gz DOJUQNDTUGUKLL-UHFFFAOYSA-N 0 0 198.247 1.375 50 0 in-vitro ADAARN CCOC(=O)c1ccsc1C=O 95830078 167372220 /nfs/dbraw/zinc/37/22/20/167372220.db2.gz QOSBAIIGYJFUQV-UHFFFAOYSA-N 0 0 184.216 1.737 50 0 ADAARN CCOC(=O)c1ccc(O)c(NC)c1 45930438 167372231 /nfs/dbraw/zinc/37/22/31/167372231.db2.gz APNLZXKQBORIJV-UHFFFAOYSA-N 0 0 195.218 1.611 50 0 ADAARN CCOC(=O)c1ccnc(CF)c1 96395171 167372237 /nfs/dbraw/zinc/37/22/37/167372237.db2.gz AVDJSYVAJRQUNI-UHFFFAOYSA-N 0 0 183.182 1.728 50 0 ADAARN CCOC(=O)c1ccc(N)cc1F 34479810 167372251 /nfs/dbraw/zinc/37/22/51/167372251.db2.gz NNMJPCUZFNRTEG-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 in-vitro ADAARN CCOC(=O)c1cccc(OC)c1 2015864 167372262 /nfs/dbraw/zinc/37/22/62/167372262.db2.gz GSQLMBQLTPEPHD-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN CCOC(=O)c1cccc2n[nH]cc12 71260833 167372268 /nfs/dbraw/zinc/37/22/68/167372268.db2.gz ZYDRWPMGDIWCRN-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1ccnc(F)c1F 95616322 167372287 /nfs/dbraw/zinc/37/22/87/167372287.db2.gz AOJMSQNOPRKCOZ-UHFFFAOYSA-N 0 0 187.145 1.537 50 0 in-vitro ADAARN CCOC(=O)c1ccccc1NC 1600505 167372302 /nfs/dbraw/zinc/37/23/02/167372302.db2.gz WBSWYVBUGLBCOV-UHFFFAOYSA-N 0 0 179.219 1.905 50 0 endogenous,in-man ADAARN CCOC(=O)c1ccc(F)cc1N 20357975 167372319 /nfs/dbraw/zinc/37/23/19/167372319.db2.gz OTJQWSLMOCZLGQ-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 in-vitro ADAARN CCOC(=O)c1ccc(OC)c(O)c1 34568371 167372348 /nfs/dbraw/zinc/37/23/48/167372348.db2.gz DCBPAZQCHKARFB-UHFFFAOYSA-N 0 0 196.202 1.578 50 0 ADAARN CCOC(=O)c1cccc(C=O)n1 44138266 167372360 /nfs/dbraw/zinc/37/23/60/167372360.db2.gz PILDWRGFGKVUSE-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 in-vitro ADAARN CCOC(=O)c1ccsc1 2391799 167372371 /nfs/dbraw/zinc/37/23/71/167372371.db2.gz OYSLMAQEMAJMCL-UHFFFAOYSA-N 0 0 156.206 1.925 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)c(O)c1 2379224 167372394 /nfs/dbraw/zinc/37/23/94/167372394.db2.gz SVLMEEHRAATUJY-UHFFFAOYSA-N 0 0 181.191 1.151 50 0 ADAARN CCOC(=O)c1cccc(OCC)n1 71624402 167372430 /nfs/dbraw/zinc/37/24/30/167372430.db2.gz LEKWWVNHYUXVAW-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 in-vitro ADAARN CCOC(=O)c1cn2c(n1)CCCC2 39278314 167372450 /nfs/dbraw/zinc/37/24/50/167372450.db2.gz AAEXPDXMEFVCBC-UHFFFAOYSA-N 0 0 194.234 1.396 50 0 in-vitro ADAARN CCOC(=O)c1cn(C(C)C)nn1 71654920 167372481 /nfs/dbraw/zinc/37/24/81/167372481.db2.gz LSBKHZUXNJHAQN-UHFFFAOYSA-N 0 0 183.211 1.036 50 0 ADAARN CCOC(=O)c1ccnc(C=O)c1 82046674 167372487 /nfs/dbraw/zinc/37/24/87/167372487.db2.gz UWXSUYORWIRRCH-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 ADAARN CCOC(=O)c1cccnc1 391815 167372491 /nfs/dbraw/zinc/37/24/91/167372491.db2.gz XBLVHTDFJBKJLG-UHFFFAOYSA-N 0 0 151.165 1.258 50 0 biogenic,in-man ADAARN CCOC(=O)c1ccnc2cc[nH]c12 79065261 167372499 /nfs/dbraw/zinc/37/24/99/167372499.db2.gz ZMRFSHQYVZYAPJ-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 ADAARN CCOC(=O)c1ccn(C)c1 34621733 167372522 /nfs/dbraw/zinc/37/25/22/167372522.db2.gz JXPPCMXKWJXYGS-UHFFFAOYSA-N 0 0 153.181 1.202 50 0 ADAARN CCOC(=O)c1ccc2c[nH]nc2c1 66351905 167372617 /nfs/dbraw/zinc/37/26/17/167372617.db2.gz QKEIGRHNDNLBNJ-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1ccc2nonc2c1 170983 167372649 /nfs/dbraw/zinc/37/26/49/167372649.db2.gz ZTZZIZQMAQKOPC-UHFFFAOYSA-N 0 0 192.174 1.400 50 0 in-vitro ADAARN CCOC(=O)c1cccc(NN)c1 2546173 167372654 /nfs/dbraw/zinc/37/26/54/167372654.db2.gz HAHYIMGJWDNBDK-UHFFFAOYSA-N 0 0 180.207 1.149 50 0 in-vitro ADAARN CCOC(=O)c1ccoc1 164621 167372676 /nfs/dbraw/zinc/37/26/76/167372676.db2.gz LOFDXZJSDVCYAS-UHFFFAOYSA-N 0 0 140.138 1.456 50 0 in-man ADAARN CCOC(=O)c1cccn2ccnc12 34541063 167372693 /nfs/dbraw/zinc/37/26/93/167372693.db2.gz AVZZFXQRDFELRE-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ccn(C)c1C 38888729 167372702 /nfs/dbraw/zinc/37/27/02/167372702.db2.gz GDHXZQNQHWTMCM-UHFFFAOYSA-N 0 0 167.208 1.510 50 0 in-vitro ADAARN CCOC(=O)c1cccs1 157298 167372736 /nfs/dbraw/zinc/37/27/36/167372736.db2.gz JZGZKRJVTIRPOK-UHFFFAOYSA-N 0 0 156.206 1.925 50 0 in-vitro ADAARN CCOC(=O)c1ccnc(Cl)n1 80443071 167372738 /nfs/dbraw/zinc/37/27/38/167372738.db2.gz PWNAFFKEIJSHRD-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(=O)c1cccc(O)c1 388755 167372755 /nfs/dbraw/zinc/37/27/55/167372755.db2.gz MWSMNBYIEBRXAL-UHFFFAOYSA-N 0 0 166.176 1.569 50 0 ADAARN CCOC(=O)c1ccc(NN)cc1 294814 167372756 /nfs/dbraw/zinc/37/27/56/167372756.db2.gz JYYDHGMTXHCSKZ-UHFFFAOYSA-N 0 0 180.207 1.149 50 0 in-vitro ADAARN CCOC(=O)c1ccccc1 404389 167372767 /nfs/dbraw/zinc/37/27/67/167372767.db2.gz MTZQAGJQAFMTAQ-UHFFFAOYSA-N 0 0 150.177 1.863 50 0 endogenous,in-man ADAARN CCOC(=O)c1ccnnc1Cl 34316820 167372768 /nfs/dbraw/zinc/37/27/68/167372768.db2.gz UAEJFCPXIREEHM-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(=O)c1ccc(O)c(N)c1 12650312 167372774 /nfs/dbraw/zinc/37/27/74/167372774.db2.gz WQSOFWIIBNJWSS-UHFFFAOYSA-N 0 0 181.191 1.151 50 0 ADAARN CCOC(=O)c1ccccc1C=O 22005609 167372784 /nfs/dbraw/zinc/37/27/84/167372784.db2.gz IQYZISJXVKSMNW-UHFFFAOYSA-N 0 0 178.187 1.676 50 0 ADAARN CCOC(=O)c1cccc(C=O)c1 12359865 167372817 /nfs/dbraw/zinc/37/28/17/167372817.db2.gz XZYGRRSTJVFZLS-UHFFFAOYSA-N 0 0 178.187 1.676 50 0 in-vitro ADAARN CCOC(=O)c1ccc(F)c(N)c1 2513308 167372847 /nfs/dbraw/zinc/37/28/47/167372847.db2.gz XRJOTWKQZHOXTM-UHFFFAOYSA-N 0 0 183.182 1.585 50 0 in-vitro ADAARN CCOC(=O)c1ccc(O)cc1F 47202831 167372878 /nfs/dbraw/zinc/37/28/78/167372878.db2.gz MWKPJOZJIAQHTB-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 in-vitro ADAARN CCOC(=O)c1ccco1 164474 167372887 /nfs/dbraw/zinc/37/28/87/167372887.db2.gz NHXSTXWKZVAVOQ-UHFFFAOYSA-N 0 0 140.138 1.456 50 0 in-man ADAARN CCOC(=O)c1ccncc1 388053 167372890 /nfs/dbraw/zinc/37/28/90/167372890.db2.gz MCRPKBUFXAKDKI-UHFFFAOYSA-N 0 0 151.165 1.258 50 0 ADAARN CCOC(=O)c1ccc(OCC)nn1 206581207 167372894 /nfs/dbraw/zinc/37/28/94/167372894.db2.gz UXGBPJRESUOMRS-UHFFFAOYSA-N 0 0 196.206 1.052 50 0 ADAARN CCOC(=O)c1cccc(N)c1 402652 167372925 /nfs/dbraw/zinc/37/29/25/167372925.db2.gz ZMCBYSBVJIMENC-UHFFFAOYSA-N 0 0 165.192 1.446 50 0 in-man ADAARN CCOC(=O)c1ccc(O)c(F)c1 34140817 167372967 /nfs/dbraw/zinc/37/29/67/167372967.db2.gz QEOZGTBBNDHZSK-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 ADAARN CCOC(=O)c1ccc(Cl)cn1 12336456 167372973 /nfs/dbraw/zinc/37/29/73/167372973.db2.gz BEBBWTPLBRZIOF-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1cccc2c[nH]nc12 71260832 167372997 /nfs/dbraw/zinc/37/29/97/167372997.db2.gz AZOFSDWPAJNIAZ-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1ccc(N)cc1C 44749172 167373016 /nfs/dbraw/zinc/37/30/16/167373016.db2.gz RXVUWRNRNRPYMT-UHFFFAOYSA-N 0 0 179.219 1.754 50 0 ADAARN CCOC(=O)c1ccccc1N(C)C 2534761 167373021 /nfs/dbraw/zinc/37/30/21/167373021.db2.gz ORBFAMHUKZLWSD-UHFFFAOYSA-N 0 0 193.246 1.929 50 0 ADAARN CCOC(=O)c1ccc[nH]c1=S 22177044 167373029 /nfs/dbraw/zinc/37/30/29/167373029.db2.gz ZEVKOKUZDFFKHG-UHFFFAOYSA-N 0 0 183.232 1.547 50 0 ADAARN CCOC(=O)c1cnn(C)c1Cl 2507148 167373351 /nfs/dbraw/zinc/37/33/51/167373351.db2.gz UOKDEVVNDSYMRY-UHFFFAOYSA-N 0 0 188.614 1.250 50 0 in-vitro ADAARN CCOC(=O)c1cnc2n[nH]cc2c1 97758561 167373365 /nfs/dbraw/zinc/37/33/65/167373365.db2.gz DWBSMBXTDIFAGZ-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)co1 38540671 167373400 /nfs/dbraw/zinc/37/34/00/167373400.db2.gz BURJGDDAPYCFGM-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]c(=S)s1 96029127 167373421 /nfs/dbraw/zinc/37/34/21/167373421.db2.gz NHUBXQKQVVRFON-UHFFFAOYSA-N 0 0 189.261 1.609 50 0 in-vitro ADAARN CCOC(=O)c1cncs1 4368831 167373442 /nfs/dbraw/zinc/37/34/42/167373442.db2.gz CIPMPQGRFNDLAP-UHFFFAOYSA-N 0 0 157.194 1.320 50 0 in-vitro ADAARN CCOC(=O)c1nc(C=O)sc1C 143037458 167373475 /nfs/dbraw/zinc/37/34/75/167373475.db2.gz ZUVHCPZEVTYYNR-UHFFFAOYSA-N 0 0 199.231 1.441 50 0 in-vitro ADAARN CCOC(=O)c1csc(C=O)n1 39123378 167373532 /nfs/dbraw/zinc/37/35/32/167373532.db2.gz YKOVJIFWXRQGNC-UHFFFAOYSA-N 0 0 185.204 1.132 50 0 in-vitro ADAARN CCOC(=O)c1cnc2[nH]ccc2c1 79065285 167373580 /nfs/dbraw/zinc/37/35/80/167373580.db2.gz YUDZVBURRABHNF-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 ADAARN CCOC(=O)c1csc(F)n1 59047577 167373605 /nfs/dbraw/zinc/37/36/05/167373605.db2.gz FHEBHTRZQXAHFV-UHFFFAOYSA-N 0 0 175.184 1.459 50 0 in-vitro ADAARN CCOC(=O)c1coc(C)c1 39208237 167373661 /nfs/dbraw/zinc/37/36/61/167373661.db2.gz HZVHSZJXVCZRTP-UHFFFAOYSA-N 0 0 154.165 1.765 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]c(C2CC2)n1 259909791 167373662 /nfs/dbraw/zinc/37/36/62/167373662.db2.gz YOHDVEJZTVDRHN-UHFFFAOYSA-N 0 0 180.207 1.464 50 0 ADAARN CCOC(=O)c1cnc(CC)nc1 91692559 167373664 /nfs/dbraw/zinc/37/36/64/167373664.db2.gz RGHABBPHXFNCBD-UHFFFAOYSA-N 0 0 180.207 1.216 50 0 in-vitro ADAARN CCOC(=O)c1cnccc1C 1595756 167373691 /nfs/dbraw/zinc/37/36/91/167373691.db2.gz ZDXGKCWPISPQIQ-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 in-vitro ADAARN CCOC(=O)c1cnc2c[nH]nc2c1 95644282 167373717 /nfs/dbraw/zinc/37/37/17/167373717.db2.gz LJFBMJXIIWNKOD-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1cscn1 2510760 167373733 /nfs/dbraw/zinc/37/37/33/167373733.db2.gz XDOKFEJMEJKVGX-UHFFFAOYSA-N 0 0 157.194 1.320 50 0 in-vitro ADAARN CCOC(=O)c1cncc(NC)c1 82716969 167373744 /nfs/dbraw/zinc/37/37/44/167373744.db2.gz XPVQUXDSJKWBBY-UHFFFAOYSA-N 0 0 180.207 1.300 50 0 ADAARN CCOC(=O)c1nc(C(C)(C)C)no1 71009300 167373752 /nfs/dbraw/zinc/37/37/52/167373752.db2.gz VZDMDNVKCBYOAD-UHFFFAOYSA-N 0 0 198.222 1.544 50 0 ADAARN CCOC(=O)c1nc(C)sc1C 39121863 167373789 /nfs/dbraw/zinc/37/37/89/167373789.db2.gz ZZROUBISNMOASW-UHFFFAOYSA-N 0 0 185.248 1.937 50 0 in-vitro ADAARN CCOC(=O)c1cncc(Cl)n1 85224901 167373798 /nfs/dbraw/zinc/37/37/98/167373798.db2.gz BBIOIIDDANTAIE-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1csc(Cl)n1 30678528 167373811 /nfs/dbraw/zinc/37/38/11/167373811.db2.gz GILVNZWYCBUGMT-UHFFFAOYSA-N 0 0 191.639 1.973 50 0 in-vitro ADAARN CCOC(=O)c1cnc2sccn12 79052341 167373847 /nfs/dbraw/zinc/37/38/47/167373847.db2.gz YVUGUFMTQJLGPE-UHFFFAOYSA-N 0 0 196.231 1.573 50 0 ADAARN CCOC(=O)c1conc1C 156448 167373874 /nfs/dbraw/zinc/37/38/74/167373874.db2.gz AEWHICNMVQOWJE-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1cnn(C)c1CC 34204224 167373876 /nfs/dbraw/zinc/37/38/76/167373876.db2.gz BOPLBCKURJDPFH-UHFFFAOYSA-N 0 0 182.223 1.159 50 0 ADAARN CCOC(=O)c1csc(C(C)=O)n1 34061419 167374075 /nfs/dbraw/zinc/37/40/75/167374075.db2.gz WBRRJINEWZWGLJ-UHFFFAOYSA-N 0 0 199.231 1.522 50 0 ADAARN CCOC(=O)c1nc(N)sc1C 243170 167374088 /nfs/dbraw/zinc/37/40/88/167374088.db2.gz KTGUPAFUVGHOQS-UHFFFAOYSA-N 0 0 186.236 1.210 50 0 in-vitro ADAARN CCOC(=O)c1cnccc1OCC 16677908 167374137 /nfs/dbraw/zinc/37/41/37/167374137.db2.gz YHRJPBLXWUJBFG-UHFFFAOYSA-N 0 0 195.218 1.657 50 0 in-vitro ADAARN CCOC(=O)c1coc(C=O)c1 98209700 167374143 /nfs/dbraw/zinc/37/41/43/167374143.db2.gz VSFIKMQXNZNJAL-UHFFFAOYSA-N 0 0 168.148 1.269 50 0 in-vitro ADAARN CCOC(=O)c1cncc2[nH]cnc12 89203340 167374215 /nfs/dbraw/zinc/37/42/15/167374215.db2.gz VYYJINSKLFNOGW-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1cnn2c1CCCC2 34236338 167374238 /nfs/dbraw/zinc/37/42/38/167374238.db2.gz UYYNSVHJHJUZRY-UHFFFAOYSA-N 0 0 194.234 1.396 50 0 in-vitro ADAARN CCOC(=O)c1cnc(Cl)cn1 6403796 167374272 /nfs/dbraw/zinc/37/42/72/167374272.db2.gz CFKGDFQQELWOHA-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(=O)c1cnn2c1CCC2 95630424 167374277 /nfs/dbraw/zinc/37/42/77/167374277.db2.gz ZWHDQPNZDVSPGL-UHFFFAOYSA-N 0 0 180.207 1.006 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]nc1C1CCC1 71980852 167374775 /nfs/dbraw/zinc/37/47/75/167374775.db2.gz YIDCXWARXKWUME-UHFFFAOYSA-N 0 0 194.234 1.854 50 0 ADAARN CCOC(=O)C1=NC(=O)C(C)S1 13822635 167374789 /nfs/dbraw/zinc/37/47/89/167374789.db2.gz XGTYLIJXUZQDJK-UHFFFAOYSA-N 0 0 187.220 1.334 50 0 in-vitro ADAARN CCOC(=O)c1cncc(F)c1 2383121 167374807 /nfs/dbraw/zinc/37/48/07/167374807.db2.gz GAOUAPNRNSFZGW-UHFFFAOYSA-N 0 0 169.155 1.397 50 0 ADAARN CCOC(=O)c1nc(C(C)=O)cs1 16687935 167374837 /nfs/dbraw/zinc/37/48/37/167374837.db2.gz ZETZPNRKYZHVSJ-UHFFFAOYSA-N 0 0 199.231 1.522 50 0 in-vitro ADAARN CCOC(=O)c1nc(C2CCC2)no1 83120152 167374851 /nfs/dbraw/zinc/37/48/51/167374851.db2.gz KTIKEYSHNDRWFZ-UHFFFAOYSA-N 0 0 196.206 1.514 50 0 ADAARN CCOC(=O)c1[nH]nc2cccnc12 72193753 167374926 /nfs/dbraw/zinc/37/49/26/167374926.db2.gz AVYQUJPXOZPFCU-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]nc1CC 8700046 167374970 /nfs/dbraw/zinc/37/49/70/167374970.db2.gz WHXXMZCNOHVIDX-UHFFFAOYSA-N 0 0 168.196 1.149 50 0 in-vitro ADAARN CCOC(=O)c1cnc2ccccn12 35653770 167374996 /nfs/dbraw/zinc/37/49/96/167374996.db2.gz YHUJITROXZCZNW-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1cnc(Cl)s1 40448588 167375010 /nfs/dbraw/zinc/37/50/10/167375010.db2.gz IZIJOEOJKFKHQR-UHFFFAOYSA-N 0 0 191.639 1.973 50 0 ADAARN CCOC(=O)c1cnc(C2CC2)nc1 39957340 167375013 /nfs/dbraw/zinc/37/50/13/167375013.db2.gz YIOGULAORUQCBP-UHFFFAOYSA-N 0 0 192.218 1.531 50 0 in-vitro ADAARN CCOC(=O)c1cscc1C=O 98181735 167375025 /nfs/dbraw/zinc/37/50/25/167375025.db2.gz NIWFVGVEYJQBOT-UHFFFAOYSA-N 0 0 184.216 1.737 50 0 ADAARN CCOC(=O)c1nnc2c[nH]ccc1-2 35269822 167375047 /nfs/dbraw/zinc/37/50/47/167375047.db2.gz DEBPRNDMJGKCBA-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 in-vitro ADAARN CCOC(=O)c1cnn2ccccc12 4271746 167375147 /nfs/dbraw/zinc/37/51/47/167375147.db2.gz IDHMFSBXNNIWCT-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1cnn(CC)c1 83601980 167375167 /nfs/dbraw/zinc/37/51/67/167375167.db2.gz XDGRKQJBBYAGQA-UHFFFAOYSA-N 0 0 168.196 1.080 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)c(C)s1 42407165 167375193 /nfs/dbraw/zinc/37/51/93/167375193.db2.gz SDDWDLQDWDNKSS-UHFFFAOYSA-N 0 0 185.248 1.937 50 0 ADAARN CCOC(=O)c1cnc(C)c(N)c1 88611800 167375203 /nfs/dbraw/zinc/37/52/03/167375203.db2.gz LKGZPPSZEDDGAG-UHFFFAOYSA-N 0 0 180.207 1.149 50 0 in-vitro ADAARN CCOC(=O)c1cnc(C)s1 15444559 167375218 /nfs/dbraw/zinc/37/52/18/167375218.db2.gz ORCQTMZHDQSNOJ-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1cnc(Cl)o1 15021129 167375254 /nfs/dbraw/zinc/37/52/54/167375254.db2.gz ZFLDTEIDAGWEEI-UHFFFAOYSA-N 0 0 175.571 1.505 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)oc1C 4200654 167375317 /nfs/dbraw/zinc/37/53/17/167375317.db2.gz UIJNXKDPFUQGEF-UHFFFAOYSA-N 0 0 169.180 1.468 50 0 in-vitro ADAARN CCOC(=O)c1coc(C2CC2)n1 44699994 167375334 /nfs/dbraw/zinc/37/53/34/167375334.db2.gz ZKSHYKWYYPNWMQ-UHFFFAOYSA-N 0 0 181.191 1.729 50 0 in-vitro ADAARN CCOC(=O)c1cnoc1C 2381575 167375369 /nfs/dbraw/zinc/37/53/69/167375369.db2.gz KOMSQTMQKWSQDW-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]nc1C1CC1 38580619 167375384 /nfs/dbraw/zinc/37/53/84/167375384.db2.gz HGCJVGPZFAUPOM-UHFFFAOYSA-N 0 0 180.207 1.464 50 0 in-vitro ADAARN CCOC(=O)c1nc(CC)c[nH]1 91301331 167375446 /nfs/dbraw/zinc/37/54/46/167375446.db2.gz QFBQZDDWPFZPSS-UHFFFAOYSA-N 0 0 168.196 1.149 50 0 ADAARN CCOC(=O)c1cnc(C)nc1C 1644961 167375449 /nfs/dbraw/zinc/37/54/49/167375449.db2.gz WCMYQNCFRCBDFG-UHFFFAOYSA-N 0 0 180.207 1.270 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]nc1C(F)F 57218693 167375467 /nfs/dbraw/zinc/37/54/67/167375467.db2.gz XTHPZTBDQIWSFA-UHFFFAOYSA-N 0 0 190.149 1.524 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)c(OCC)o1 3846881 167375495 /nfs/dbraw/zinc/37/54/95/167375495.db2.gz PQRKGFMROBZFIM-UHFFFAOYSA-N 0 0 199.206 1.558 50 0 in-vitro ADAARN CCOC(=O)c1cnc(=S)[nH]c1C 20169107 167375504 /nfs/dbraw/zinc/37/55/04/167375504.db2.gz MYPYQLBZRNQYSF-UHFFFAOYSA-N 0 0 198.247 1.250 50 0 in-vitro ADAARN CCOC(=O)c1n[nH]cc1Cl 91305600 167375512 /nfs/dbraw/zinc/37/55/12/167375512.db2.gz IEARPPYKRNLUBY-UHFFFAOYSA-N 0 0 174.587 1.240 50 0 in-vitro ADAARN CCOC(=O)c1csnc1C 16124743 167375544 /nfs/dbraw/zinc/37/55/44/167375544.db2.gz JZUYUZCELBUBSC-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1cnn(C(C)C)c1N 40926124 167375546 /nfs/dbraw/zinc/37/55/46/167375546.db2.gz OFSRMXPYRMMISS-UHFFFAOYSA-N 0 0 197.238 1.223 50 0 ADAARN CCOC(=O)c1nc(C)ccc1N 32134504 167375592 /nfs/dbraw/zinc/37/55/92/167375592.db2.gz FIPOQFKNRYLKMK-UHFFFAOYSA-N 0 0 180.207 1.149 50 0 ADAARN CCOC(=O)c1nc(C)ns1 36448135 167375627 /nfs/dbraw/zinc/37/56/27/167375627.db2.gz ZYVYMUYJEAVYOC-UHFFFAOYSA-N 0 0 172.209 1.023 50 0 in-vitro ADAARN CCOC(=O)c1nc(CC)cs1 50182043 167375654 /nfs/dbraw/zinc/37/56/54/167375654.db2.gz SZBLTQUPTGKZAV-UHFFFAOYSA-N 0 0 185.248 1.882 50 0 in-vitro ADAARN CCOC(=O)c1cnc2cc[nH]c2c1 79065273 167375662 /nfs/dbraw/zinc/37/56/62/167375662.db2.gz NAJRZBFAOZOKDX-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1cnoc1C1CC1 34372275 167375679 /nfs/dbraw/zinc/37/56/79/167375679.db2.gz NDNGQYPDYHCTKF-UHFFFAOYSA-N 0 0 181.191 1.729 50 0 ADAARN CCOC(=O)c1cnc(Cl)nc1 38950306 167375769 /nfs/dbraw/zinc/37/57/69/167375769.db2.gz IEMKQRSOAOPKRJ-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1nc(CC(C)C)no1 71009314 167375851 /nfs/dbraw/zinc/37/58/51/167375851.db2.gz QKZPJBKKGPMVCH-UHFFFAOYSA-N 0 0 198.222 1.445 50 0 ADAARN CCOC(=O)c1n[nH]c2ncccc12 89224594 167375864 /nfs/dbraw/zinc/37/58/64/167375864.db2.gz UWPBZBGGTNNWDP-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 ADAARN CCOC(=O)c1cncc(C)c1 14983277 167375872 /nfs/dbraw/zinc/37/58/72/167375872.db2.gz CLGKEUKISVVXPZ-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 in-vitro ADAARN CCOC(=O)c1cnn(C(F)F)c1 34330166 167375898 /nfs/dbraw/zinc/37/58/98/167375898.db2.gz GDQVXTACQLHVPB-UHFFFAOYSA-N 0 0 190.149 1.455 50 0 ADAARN CCOC(=O)c1c[nH]nc1Cl 14984316 167375907 /nfs/dbraw/zinc/37/59/07/167375907.db2.gz WNRMFDPBDDKWFD-UHFFFAOYSA-N 0 0 174.587 1.240 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)[nH]c1C 13283612 167375939 /nfs/dbraw/zinc/37/59/39/167375939.db2.gz YPOXNCMNUICELH-UHFFFAOYSA-N 0 0 168.196 1.203 50 0 in-vitro ADAARN CCOC(=O)c1csc(=S)[nH]1 8652519 167375975 /nfs/dbraw/zinc/37/59/75/167375975.db2.gz WTGNEFWADGCDBI-UHFFFAOYSA-N 0 0 189.261 1.982 50 0 ADAARN CCOC(=O)c1cncc(Cl)c1 3621413 167376011 /nfs/dbraw/zinc/37/60/11/167376011.db2.gz NPPHNBKRBUSDQB-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1cnn(C(C)(C)C)c1 66348298 167376040 /nfs/dbraw/zinc/37/60/40/167376040.db2.gz RDYBTTCDGUWPKW-UHFFFAOYSA-N 0 0 196.250 1.815 50 0 ADAARN CCOC(=O)c1nc(C(C)C)no1 71009324 167376045 /nfs/dbraw/zinc/37/60/45/167376045.db2.gz PTWUNLQIQBOQPU-UHFFFAOYSA-N 0 0 184.195 1.370 50 0 in-vitro ADAARN CCOC(=O)c1coc(Cl)n1 4198748 167376065 /nfs/dbraw/zinc/37/60/65/167376065.db2.gz SYWQOPRAPDMWMC-UHFFFAOYSA-N 0 0 175.571 1.505 50 0 in-vitro ADAARN CCOC(=O)c1csc(C)n1 120878 167376068 /nfs/dbraw/zinc/37/60/68/167376068.db2.gz QWWPUBQHZFHZSF-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1cnc(SC)nc1 8699968 167376113 /nfs/dbraw/zinc/37/61/13/167376113.db2.gz LVNRRUKCFUSBDL-UHFFFAOYSA-N 0 0 198.247 1.375 50 0 in-vitro ADAARN CCOC(=O)c1csc(NC)n1 15020356 167376136 /nfs/dbraw/zinc/37/61/36/167376136.db2.gz FPJZLOPPFYUYAQ-UHFFFAOYSA-N 0 0 186.236 1.362 50 0 in-vitro ADAARN CCOC(=O)c1nc(C2CC2)no1 12396875 167376141 /nfs/dbraw/zinc/37/61/41/167376141.db2.gz PMRBTIANPAMXMF-UHFFFAOYSA-N 0 0 182.179 1.124 50 0 in-vitro ADAARN CCOC(=O)c1cnnc(Cl)c1 95917532 167376222 /nfs/dbraw/zinc/37/62/22/167376222.db2.gz DZSYDSVXAOQGNB-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1cncnc1Cl 38540341 167376295 /nfs/dbraw/zinc/37/62/95/167376295.db2.gz AZJAMMCCAZZXIK-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1cnccc1Cl 2548003 167376326 /nfs/dbraw/zinc/37/63/26/167376326.db2.gz STYWLPMGYBPSRJ-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1csc(CC)n1 34448702 167376329 /nfs/dbraw/zinc/37/63/29/167376329.db2.gz HWYQHRDRZPDGAV-UHFFFAOYSA-N 0 0 185.248 1.882 50 0 ADAARN CCOC(=O)c1coc(C)n1 14984395 167376340 /nfs/dbraw/zinc/37/63/40/167376340.db2.gz JRPMRQTZCURBRG-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)cs1 36532861 167376376 /nfs/dbraw/zinc/37/63/76/167376376.db2.gz YJWKNFZGGQBYGD-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1nc(C)sc1N 15809741 167376417 /nfs/dbraw/zinc/37/64/17/167376417.db2.gz HNDBOQZBZYRXMF-UHFFFAOYSA-N 0 0 186.236 1.210 50 0 in-vitro ADAARN CCOC(=O)c1n[nH]c(C)c1C 34725895 167376462 /nfs/dbraw/zinc/37/64/62/167376462.db2.gz NFKJSKVAOLQEDS-UHFFFAOYSA-N 0 0 168.196 1.203 50 0 ADAARN CCOC(=O)c1n[nH]c(C)c1Cl 4543172 167376470 /nfs/dbraw/zinc/37/64/70/167376470.db2.gz YEUFDJAHBFUZMI-UHFFFAOYSA-N 0 0 188.614 1.548 50 0 ADAARN CCOC(=O)c1nccc(Cl)n1 95642210 167376681 /nfs/dbraw/zinc/37/66/81/167376681.db2.gz BPEDRZJHMPCNRB-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(=S)CC 56956243 167376707 /nfs/dbraw/zinc/37/67/07/167376707.db2.gz XJDQUPFWVIUWNZ-UHFFFAOYSA-N 0 0 118.201 1.760 50 0 ADAARN CCOC(=O)n1ccn(C)c1=S 1091 167376809 /nfs/dbraw/zinc/37/68/09/167376809.db2.gz CFOYWRHIYXMDOT-UHFFFAOYSA-N 0 0 186.236 1.561 50 0 world ADAARN CCOC(=O)c1nnc(CC)s1 72206870 167376827 /nfs/dbraw/zinc/37/68/27/167376827.db2.gz KTDGOBVYXGZBAQ-UHFFFAOYSA-N 0 0 186.236 1.277 50 0 in-vitro ADAARN CCOC(=O)c1scnc1C=O 216636583 167376836 /nfs/dbraw/zinc/37/68/36/167376836.db2.gz DEJTUYUMZSPGCM-UHFFFAOYSA-N 0 0 185.204 1.132 50 0 in-vitro ADAARN CCOC(=O)c1sc(N)nc1C 17744343 167376848 /nfs/dbraw/zinc/37/68/48/167376848.db2.gz WZHUPCREDVWLKC-UHFFFAOYSA-N 0 0 186.236 1.210 50 0 in-vitro ADAARN CCOC(C)C 2031650 167376869 /nfs/dbraw/zinc/37/68/69/167376869.db2.gz XSJVWZAETSBXKU-UHFFFAOYSA-N 0 0 88.150 1.431 50 0 ADAARN CCOC(=O)c1ocnc1C 4269016 167376934 /nfs/dbraw/zinc/37/69/34/167376934.db2.gz XNMORZSEENWFLI-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1ncc(C=O)s1 146133331 167377005 /nfs/dbraw/zinc/37/70/05/167377005.db2.gz QIRLNDDTKZZZDT-UHFFFAOYSA-N 0 0 185.204 1.132 50 0 ADAARN CCOC(=O)c1nnc(C)s1 15446560 167377046 /nfs/dbraw/zinc/37/70/46/167377046.db2.gz VMVKZLLIEGQHEE-UHFFFAOYSA-N 0 0 172.209 1.023 50 0 in-vitro ADAARN CCOC(=O)c1ncoc1C1CC1 34071122 167377104 /nfs/dbraw/zinc/37/71/04/167377104.db2.gz FFBACWXOVOFWQR-UHFFFAOYSA-N 0 0 181.191 1.729 50 0 ADAARN CCOC(=O)c1ncc(Cl)cn1 169805924 167377109 /nfs/dbraw/zinc/37/71/09/167377109.db2.gz XKLJHMDAGGXAMJ-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1oc(Cl)nc1C 32915080 167377118 /nfs/dbraw/zinc/37/71/18/167377118.db2.gz STXSAAHINIUMBV-UHFFFAOYSA-N 0 0 189.598 1.813 50 0 in-vitro ADAARN CCOC(=O)c1ncc(C)o1 38540944 167377128 /nfs/dbraw/zinc/37/71/28/167377128.db2.gz AVQLWUGRGBPYLN-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1nnc(C2CCC2)o1 85652956 167377134 /nfs/dbraw/zinc/37/71/34/167377134.db2.gz DKDKRLJTRVLMMS-UHFFFAOYSA-N 0 0 196.206 1.514 50 0 ADAARN CCOC(=O)c1ncccc1Cl 34552004 167377183 /nfs/dbraw/zinc/37/71/83/167377183.db2.gz HVPDNHNBAJDBGU-UHFFFAOYSA-N 0 0 185.610 1.912 50 0 in-vitro ADAARN CCOC(=O)c1nccc2cc[nH]c12 72319853 167377203 /nfs/dbraw/zinc/37/72/03/167377203.db2.gz WXJZTXHBYPZBCT-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 ADAARN CCOC(=O)c1noc(C(C)(C)C)n1 59299233 167377207 /nfs/dbraw/zinc/37/72/07/167377207.db2.gz GFVSTGOEPQIEAQ-UHFFFAOYSA-N 0 0 198.222 1.544 50 0 in-vitro ADAARN CCOC(=O)c1ncsc1C 39204409 167377273 /nfs/dbraw/zinc/37/72/73/167377273.db2.gz SNOLCJGSEPTCMD-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1noc2c1CCCC2 1721100 167377357 /nfs/dbraw/zinc/37/73/57/167377357.db2.gz IBKOUOQPDXANCJ-UHFFFAOYSA-N 0 0 195.218 1.730 50 0 in-vitro ADAARN CCOC(=S)c1cc(C=O)c[nH]1 3051870 167377363 /nfs/dbraw/zinc/37/73/63/167377363.db2.gz IEQPXLHVBVYURV-UHFFFAOYSA-N 0 0 183.232 1.539 50 0 ADAARN CCOC(=O)c1nccc2[nH]ccc12 44184775 167377440 /nfs/dbraw/zinc/37/74/40/167377440.db2.gz IWRBCFHIOKZTJY-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1nc2ncccc2o1 91297608 167377537 /nfs/dbraw/zinc/37/75/37/167377537.db2.gz KRPJHFZZVZJQES-UHFFFAOYSA-N 0 0 192.174 1.400 50 0 in-vitro ADAARN CCOC(=O)c1sc(C)nc1O 91366097 167377736 /nfs/dbraw/zinc/37/77/36/167377736.db2.gz XYSFQGYOGXKLQW-UHFFFAOYSA-N 0 0 187.220 1.334 50 0 in-vitro ADAARN CCOC(C)(OCC)c1nnco1 97048987 167377760 /nfs/dbraw/zinc/37/77/60/167377760.db2.gz CEQOEBLUKSBPND-UHFFFAOYSA-N 0 0 186.211 1.315 50 0 in-vitro ADAARN CCOC(=O)c1noc(C)c1C 35962245 167377801 /nfs/dbraw/zinc/37/78/01/167377801.db2.gz AEROVXUVZLDVPM-UHFFFAOYSA-N 0 0 169.180 1.468 50 0 in-vitro ADAARN CCOC(=O)c1ncoc1C 43304213 167377804 /nfs/dbraw/zinc/37/78/04/167377804.db2.gz JJBNOPBTDKFKLT-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1nnc(C)n1C1CC1 71009382 167377807 /nfs/dbraw/zinc/37/78/07/167377807.db2.gz QAXNRCQXKDPJMN-UHFFFAOYSA-N 0 0 195.222 1.098 50 0 in-vitro ADAARN CCOC(=O)c1nc[nH]c1C(C)(C)C 91294540 167377819 /nfs/dbraw/zinc/37/78/19/167377819.db2.gz ZWLWFCKNFSOIEA-UHFFFAOYSA-N 0 0 196.250 1.884 50 0 ADAARN CCOC(=O)c1sc(C)cc1N 59218324 167377841 /nfs/dbraw/zinc/37/78/41/167377841.db2.gz MVTPTOBEFXXUNJ-UHFFFAOYSA-N 0 0 185.248 1.815 50 0 in-vitro ADAARN CCOC(=O)c1sc(N)cc1C 2578546 167377874 /nfs/dbraw/zinc/37/78/74/167377874.db2.gz QMRFJZLWZKXXEH-UHFFFAOYSA-N 0 0 185.248 1.815 50 0 in-vitro ADAARN CCOC(C)(OCC)OCC 154691 167377885 /nfs/dbraw/zinc/37/78/85/167377885.db2.gz NDQXKKFRNOPRDW-UHFFFAOYSA-N 0 0 162.229 1.770 50 0 ADAARN CCOC(C)(OCC)C(C)=O 13380255 167377898 /nfs/dbraw/zinc/37/78/98/167377898.db2.gz PMZTXJBJUNAPSO-UHFFFAOYSA-N 0 0 160.213 1.365 50 0 in-vitro ADAARN CCOC(=O)c1nnc(C(C)(C)C)o1 73657782 167377947 /nfs/dbraw/zinc/37/79/47/167377947.db2.gz XRRWIQFBADWOLM-UHFFFAOYSA-N 0 0 198.222 1.544 50 0 ADAARN CCOC(=O)c1nccs1 39375360 167377952 /nfs/dbraw/zinc/37/79/52/167377952.db2.gz MVMPKHJUPNWMDZ-UHFFFAOYSA-N 0 0 157.194 1.320 50 0 in-vitro ADAARN CCOC(=O)c1ncncc1Cl 71619188 167378008 /nfs/dbraw/zinc/37/80/08/167378008.db2.gz DEYGEGYALNIWBC-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 ADAARN CCOC(=O)c1scnc1C 368976 167378038 /nfs/dbraw/zinc/37/80/38/167378038.db2.gz WISQBJLUORKXNY-UHFFFAOYSA-N 0 0 171.221 1.628 50 0 in-vitro ADAARN CCOC(=O)c1noc(C)c1C(C)=O 166095 167378043 /nfs/dbraw/zinc/37/80/43/167378043.db2.gz KABXFHWGNZLDTD-UHFFFAOYSA-N 0 0 197.190 1.362 50 0 in-vitro ADAARN CCOC(=O)c1oc(C)nc1C 1762653 167378048 /nfs/dbraw/zinc/37/80/48/167378048.db2.gz WCUUOYNIEQTQIO-UHFFFAOYSA-N 0 0 169.180 1.468 50 0 in-vitro ADAARN CCOC(C)(C)OCC 389800 167378085 /nfs/dbraw/zinc/37/80/85/167378085.db2.gz FGQLGYBGTRHODR-UHFFFAOYSA-N 0 0 132.203 1.796 50 0 ADAARN CCOC(=O)c1sccc1N 26506189 167378096 /nfs/dbraw/zinc/37/80/96/167378096.db2.gz VSRVNHPIXCUMIA-UHFFFAOYSA-N 0 0 171.221 1.507 50 0 in-vitro ADAARN CCOC(=O)c1nnc(C2CC2)o1 85652954 167378100 /nfs/dbraw/zinc/37/81/00/167378100.db2.gz VTWNAIKWTWPTFX-UHFFFAOYSA-N 0 0 182.179 1.124 50 0 ADAARN CCOC(=O)c1ncsc1NC 68591583 167378139 /nfs/dbraw/zinc/37/81/39/167378139.db2.gz GFPQIPQFZKUSOB-UHFFFAOYSA-N 0 0 186.236 1.362 50 0 in-vitro ADAARN CCOC(=O)c1snnc1C 159323 167378143 /nfs/dbraw/zinc/37/81/43/167378143.db2.gz AHPXTXGCMLOXGA-UHFFFAOYSA-N 0 0 172.209 1.023 50 0 in-vitro ADAARN CCOC(=O)n1nnc2ccccc21 3163391 167378152 /nfs/dbraw/zinc/37/81/52/167378152.db2.gz WXSAZSZAGNHPPQ-UHFFFAOYSA-N 0 0 191.190 1.436 50 0 ADAARN CCOC(=O)c1oc(CC)nc1C 32915074 167378169 /nfs/dbraw/zinc/37/81/69/167378169.db2.gz MPYBVTXOEXOMKY-UHFFFAOYSA-N 0 0 183.207 1.722 50 0 ADAARN CCOC(=O)c1ncccc1C 39189706 167378182 /nfs/dbraw/zinc/37/81/82/167378182.db2.gz VKKVFRWNHZHHQU-UHFFFAOYSA-N 0 0 165.192 1.567 50 0 in-vitro ADAARN CCOC(=O)c1nccnc1Cl 32296449 167378196 /nfs/dbraw/zinc/37/81/96/167378196.db2.gz AZNJBCHPEMMGOL-UHFFFAOYSA-N 0 0 186.598 1.307 50 0 in-vitro ADAARN CCOC(C)=S 5224467 167378211 /nfs/dbraw/zinc/37/82/11/167378211.db2.gz IEPFHYMMMGMRNF-UHFFFAOYSA-N 0 0 104.174 1.370 50 0 ADAARN CCOC(=O)c1ncsc1Cl 85224474 167378230 /nfs/dbraw/zinc/37/82/30/167378230.db2.gz FUWZDBRUOMUDCX-UHFFFAOYSA-N 0 0 191.639 1.973 50 0 in-vitro ADAARN CCOC(=O)n1cccc1 1634244 167378245 /nfs/dbraw/zinc/37/82/45/167378245.db2.gz YHANFZMYRFWIID-UHFFFAOYSA-N 0 0 139.154 1.493 50 0 in-vitro ADAARN CCOC(=O)c1noc(C2CC2)n1 71047664 167378274 /nfs/dbraw/zinc/37/82/74/167378274.db2.gz TVQFAFUQWCOIBI-UHFFFAOYSA-N 0 0 182.179 1.124 50 0 in-vitro ADAARN CCOC(C)OCC 404268 167378294 /nfs/dbraw/zinc/37/82/94/167378294.db2.gz DHKHKXVYLBGOIT-UHFFFAOYSA-N 0 0 118.176 1.405 50 0 endogenous,in-man ADAARN CCOC(=O)c1occc1N 82046738 167378414 /nfs/dbraw/zinc/37/84/14/167378414.db2.gz HXELJVYXYWJKFL-UHFFFAOYSA-N 0 0 155.153 1.039 50 0 ADAARN CCOC(=O)c1ncc2ccccn12 85210034 167378417 /nfs/dbraw/zinc/37/84/17/167378417.db2.gz YDWAMSXHNSBIGG-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ncoc1CC 43304217 167378445 /nfs/dbraw/zinc/37/84/45/167378445.db2.gz GBYIDBVZBQLCLF-UHFFFAOYSA-N 0 0 169.180 1.414 50 0 in-vitro ADAARN CCOC(C)(C)C 1587813 167378482 /nfs/dbraw/zinc/37/84/82/167378482.db2.gz NUMQCACRALPSHD-UHFFFAOYSA-N 0 0 102.177 1.821 50 0 ADAARN CCOC(=O)c1ncccc1F 47202864 167378488 /nfs/dbraw/zinc/37/84/88/167378488.db2.gz RSPHTIQPMLLATO-UHFFFAOYSA-N 0 0 169.155 1.397 50 0 in-vitro ADAARN CCOC(=O)c1scnc1Cl 40166157 167378538 /nfs/dbraw/zinc/37/85/38/167378538.db2.gz SVKUSYRTZMFDEM-UHFFFAOYSA-N 0 0 191.639 1.973 50 0 ADAARN CCOC(=O)c1nccn2cccc12 95742829 167378556 /nfs/dbraw/zinc/37/85/56/167378556.db2.gz KFLBCJVZIOWQAO-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ncnc2[nH]ccc12 72120001 167378561 /nfs/dbraw/zinc/37/85/61/167378561.db2.gz WNWIDMDDPSFGQP-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 ADAARN CCOC(=S)N1CCCCC1 104833457 167378602 /nfs/dbraw/zinc/37/86/02/167378602.db2.gz YCXOMQXFITYRQP-UHFFFAOYSA-N 0 0 173.281 1.794 50 0 ADAARN CCOC(=O)c1ncn2ccccc12 34624930 167378620 /nfs/dbraw/zinc/37/86/20/167378620.db2.gz KLRVWFZTEPQRKB-UHFFFAOYSA-N 0 0 190.202 1.511 50 0 in-vitro ADAARN CCOC(=O)c1ncc(OCC)o1 1574032 167378625 /nfs/dbraw/zinc/37/86/25/167378625.db2.gz WZWPVIAZPSGFHJ-UHFFFAOYSA-N 0 0 185.179 1.250 50 0 ADAARN CCOC(=O)c1nc2ccccc2[nH]1 16696969 167378639 /nfs/dbraw/zinc/37/86/39/167378639.db2.gz NMYSVCYIPOCLEC-UHFFFAOYSA-N 0 0 190.202 1.740 50 0 in-vitro ADAARN CCOC(=O)c1sc(C)nc1C 120231 167378684 /nfs/dbraw/zinc/37/86/84/167378684.db2.gz BXOIIRQIGYJTTB-UHFFFAOYSA-N 0 0 185.248 1.937 50 0 in-vitro ADAARN CCOC(=O)c1nnsc1C 173391 167378689 /nfs/dbraw/zinc/37/86/89/167378689.db2.gz TUEYHEWXYWCDHA-UHFFFAOYSA-N 0 0 172.209 1.023 50 0 in-vitro ADAARN CCOC(=O)c1noc(C(C)C)n1 71873585 167378766 /nfs/dbraw/zinc/37/87/66/167378766.db2.gz ATIDNCKZOSKXPN-UHFFFAOYSA-N 0 0 184.195 1.370 50 0 in-vitro ADAARN CCOC(=O)c1ncc(CC)s1 54159056 167378838 /nfs/dbraw/zinc/37/88/38/167378838.db2.gz YEXMICFPALTRHK-UHFFFAOYSA-N 0 0 185.248 1.882 50 0 in-vitro ADAARN CCOC(=O)c1sc(C)nc1N 196779999 167378844 /nfs/dbraw/zinc/37/88/44/167378844.db2.gz KREBCXGTVCVLJV-UHFFFAOYSA-N 0 0 186.236 1.210 50 0 ADAARN CCOC(=O)c1nnc(C2CC2)s1 72206862 167378916 /nfs/dbraw/zinc/37/89/16/167378916.db2.gz UEARHRMLGMIDMJ-UHFFFAOYSA-N 0 0 198.247 1.592 50 0 in-vitro ADAARN CCOC(=O)c1nocc1C 34344716 167378920 /nfs/dbraw/zinc/37/89/20/167378920.db2.gz GLIAHNBDYLZILU-UHFFFAOYSA-N 0 0 155.153 1.160 50 0 in-vitro ADAARN CCOC(=O)c1noc(CC(C)C)n1 82433070 167378926 /nfs/dbraw/zinc/37/89/26/167378926.db2.gz RCYCHUAEZVOVCF-UHFFFAOYSA-N 0 0 198.222 1.445 50 0 ADAARN CCOC(=O)c1nnc(Cl)s1 39212475 167378936 /nfs/dbraw/zinc/37/89/36/167378936.db2.gz YQWCUJDSRXQJRN-UHFFFAOYSA-N 0 0 192.627 1.368 50 0 in-vitro ADAARN CCOC(=O)c1ncoc1C(C)C 43304211 167378955 /nfs/dbraw/zinc/37/89/55/167378955.db2.gz SVSINPGEEFZHLZ-UHFFFAOYSA-N 0 0 183.207 1.975 50 0 ADAARN CCOC(=O)c1nn(C)cc1Cl 13945808 167378973 /nfs/dbraw/zinc/37/89/73/167378973.db2.gz USRKCNVVALKELO-UHFFFAOYSA-N 0 0 188.614 1.250 50 0 in-vitro ADAARN CCOC(=O)c1nnc(C(C)C)o1 44605232 167379000 /nfs/dbraw/zinc/37/90/00/167379000.db2.gz 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/nfs/dbraw/zinc/37/93/13/167379313.db2.gz UQTQTELOLYOJRS-UHFFFAOYSA-N 0 0 184.239 1.282 50 0 in-vitro ADAARN CCOC1=NC2C=C[C@@H]3C1[C@@H]3C=C2 71786979 167379329 /nfs/dbraw/zinc/37/93/29/167379329.db2.gz FCSWTPIGKYWWJW-XWJSGITJSA-N 0 0 175.231 1.792 50 0 ADAARN CCOC(CSC)OCC 394098 167379349 /nfs/dbraw/zinc/37/93/49/167379349.db2.gz FMRPQNGHKPJXCZ-UHFFFAOYSA-N 0 0 164.270 1.749 50 0 in-vitro ADAARN CCOC(OCC)c1ncc[nH]1 32250015 167379378 /nfs/dbraw/zinc/37/93/78/167379378.db2.gz GDYWVVQIJJWUFA-UHFFFAOYSA-N 0 0 170.212 1.481 50 0 ADAARN CCOC(C[C@@H]1CCCO1)OCC 96300621 167379495 /nfs/dbraw/zinc/37/94/95/167379495.db2.gz ORWPGKLIZPXVFU-VIFPVBQESA-N 0 0 188.267 1.955 50 0 in-vitro ADAARN CCOC(OCC)C(=N)OC 32915208 167379507 /nfs/dbraw/zinc/37/95/07/167379507.db2.gz YKOUABZEDZDJEY-UHFFFAOYSA-N 0 0 161.201 1.009 50 0 in-vitro ADAARN CCOC(F)(F)F 1845822 167379511 /nfs/dbraw/zinc/37/95/11/167379511.db2.gz ZPVFXWAIPNKSLJ-UHFFFAOYSA-N 0 0 114.066 1.543 50 0 ADAARN CCOC(COC(C)C)OCC 60279968 167379561 /nfs/dbraw/zinc/37/95/61/167379561.db2.gz APQLLWRAYFLKQA-UHFFFAOYSA-N 0 0 176.256 1.811 50 0 in-vitro ADAARN CCOC(OCC)OCC 391827 167379588 /nfs/dbraw/zinc/37/95/88/167379588.db2.gz GKASDNZWUGIAMG-UHFFFAOYSA-N 0 0 148.202 1.380 50 0 ADAARN CCOC1=NCCCC1 38888424 167379659 /nfs/dbraw/zinc/37/96/59/167379659.db2.gz WOZDKJXZGHBIPP-UHFFFAOYSA-N 0 0 127.187 1.605 50 0 ADAARN CCOC(Cn1cc(C)cn1)OCC 2731874 167379700 /nfs/dbraw/zinc/37/97/00/167379700.db2.gz YINHXYHSKRYFEY-UHFFFAOYSA-N 0 0 198.266 1.591 50 0 ADAARN CCOC(Cn1cccn1)OCC 12357857 167379712 /nfs/dbraw/zinc/37/97/12/167379712.db2.gz WQVJLPKFVPEPQS-UHFFFAOYSA-N 0 0 184.239 1.282 50 0 in-vitro ADAARN CCOC(OCC)C(=O)C(C)C 43504050 167379784 /nfs/dbraw/zinc/37/97/84/167379784.db2.gz VAQNGLMBLFXFOT-UHFFFAOYSA-N 0 0 174.240 1.611 50 0 ADAARN CCOC1=NC2CCC1CC2 39269410 167379799 /nfs/dbraw/zinc/37/97/99/167379799.db2.gz GSEXWJKMMSVQJP-UHFFFAOYSA-N 0 0 153.225 1.994 50 0 ADAARN CCOC(OCC)n1ccnc1 13229557 167379990 /nfs/dbraw/zinc/37/99/90/167379990.db2.gz NNQBAGFIYBBAFL-UHFFFAOYSA-N 0 0 170.212 1.412 50 0 in-vitro ADAARN CCOC1=CC[C@@H](NC(C)=O)CC1 34590045 167380064 /nfs/dbraw/zinc/38/00/64/167380064.db2.gz TUZSMTBXZWSIHP-SECBINFHSA-N 0 0 183.251 1.595 50 0 ADAARN CCOC1(Br)CC1 2388374 167380088 /nfs/dbraw/zinc/38/00/88/167380088.db2.gz BKSPBKRLRIJAHF-UHFFFAOYSA-N 0 0 165.030 1.908 50 0 ADAARN CCOC(F)(F)C(F)F 2539799 167380184 /nfs/dbraw/zinc/38/01/84/167380184.db2.gz HBRLMDFVVMYNFH-UHFFFAOYSA-N 0 0 146.083 1.881 50 0 in-vitro ADAARN CCOC(CCn1cncn1)OCC 71790854 167380205 /nfs/dbraw/zinc/38/02/05/167380205.db2.gz DTPLJOQKEKBFBM-UHFFFAOYSA-N 0 0 199.254 1.067 50 0 in-vitro ADAARN CCOC(=O)C1N=NN=N1 38202310 167380372 /nfs/dbraw/zinc/38/03/72/167380372.db2.gz UJLNEKOXMAJOOT-UHFFFAOYSA-N 0 0 142.118 1.541 50 0 ADAARN CCOC1=CC[C@H](NC(C)=O)CC1 34590043 167380479 /nfs/dbraw/zinc/38/04/79/167380479.db2.gz TUZSMTBXZWSIHP-VIFPVBQESA-N 0 0 183.251 1.595 50 0 ADAARN CCOC(COC)OCC 388297 167380851 /nfs/dbraw/zinc/38/08/51/167380851.db2.gz PCYADPMXIILFTP-UHFFFAOYSA-N 0 0 148.202 1.032 50 0 ADAARN CCOC(OCC)c1ncccc1O 95616381 167380897 /nfs/dbraw/zinc/38/08/97/167380897.db2.gz SBJGGTOTDDEYPE-UHFFFAOYSA-N 0 0 197.234 1.859 50 0 in-vitro ADAARN CCOC1=NCCC1 14684429 167380912 /nfs/dbraw/zinc/38/09/12/167380912.db2.gz PNDRDNIFVDEDDI-UHFFFAOYSA-N 0 0 113.160 1.215 50 0 in-vitro ADAARN CCOC(OCC)(OCC)OCC 388402 167380983 /nfs/dbraw/zinc/38/09/83/167380983.db2.gz CWLNAJYDRSIKJS-UHFFFAOYSA-N 0 0 192.255 1.744 50 0 ADAARN CCOC(Cn1ccnc1C)OCC 14608645 167380999 /nfs/dbraw/zinc/38/09/99/167380999.db2.gz YONZLTRVUZBXBL-UHFFFAOYSA-N 0 0 198.266 1.591 50 0 ADAARN CCOC(OCC)[P@H](=O)OCC 32450985 167381031 /nfs/dbraw/zinc/38/10/31/167381031.db2.gz PJXJOBPJYXVTDE-UHFFFAOYSA-N 0 0 196.183 1.854 50 0 ADAARN CCOC(OCC)c1cnco1 142953556 167381309 /nfs/dbraw/zinc/38/13/09/167381309.db2.gz XRMACLJEBLOSGG-UHFFFAOYSA-N 0 0 171.196 1.746 50 0 ADAARN CCOCC 1657408 167382057 /nfs/dbraw/zinc/38/20/57/167382057.db2.gz RTZKZFJDLAIYFH-UHFFFAOYSA-N 0 0 74.123 1.043 50 0 in-man ADAARN CCOCC(=O)Nc1cccc(N)c1 20157006 167382112 /nfs/dbraw/zinc/38/21/12/167382112.db2.gz BRBQQZYQXGXZTM-UHFFFAOYSA-N 0 0 194.234 1.244 50 0 ADAARN CCOCC(=O)Nc1cccc(C)c1 2069484 167382288 /nfs/dbraw/zinc/38/22/88/167382288.db2.gz PCSZDPZVICGHRK-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 ADAARN CCOCC(=O)Nc1ccc(C)cc1 2069485 167382523 /nfs/dbraw/zinc/38/25/23/167382523.db2.gz GCEHIXHCYAVIID-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 ADAARN CCOCC(=O)NCc1ccsc1 38586111 167382655 /nfs/dbraw/zinc/38/26/55/167382655.db2.gz QWNVUFFQZHJZRK-UHFFFAOYSA-N 0 0 199.275 1.401 50 0 ADAARN CCOC1CCC(O)CC1 59210257 167382668 /nfs/dbraw/zinc/38/26/68/167382668.db2.gz LXRDCGVUPNWEGX-UHFFFAOYSA-N 0 0 144.214 1.326 50 0 ADAARN CCOC1CCC2(CC1)OCCO2 98213412 167382686 /nfs/dbraw/zinc/38/26/86/167382686.db2.gz ZJZLKONLVWLQRK-UHFFFAOYSA-N 0 0 186.251 1.709 50 0 ADAARN CCOC1CCC(=O)CC1 71789981 167382689 /nfs/dbraw/zinc/38/26/89/167382689.db2.gz LVEFFFUKMDNCBN-UHFFFAOYSA-N 0 0 142.198 1.535 50 0 in-vitro ADAARN CCOCC(C)C 1845918 167382953 /nfs/dbraw/zinc/38/29/53/167382953.db2.gz RQUBQBFVDOLUKC-UHFFFAOYSA-N 0 0 102.177 1.679 50 0 ADAARN CCOCC(=O)Nc1ccccc1 2069481 167383315 /nfs/dbraw/zinc/38/33/15/167383315.db2.gz LXEFYWWNLGZTQB-UHFFFAOYSA-N 0 0 179.219 1.662 50 0 ADAARN CCOCC(=O)Nc1ccccc1C 2069486 167383449 /nfs/dbraw/zinc/38/34/49/167383449.db2.gz DUIMWUSQGDGOER-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 ADAARN CCOCC(=O)N(C)c1ccccc1 9907367 167383733 /nfs/dbraw/zinc/38/37/33/167383733.db2.gz TWHMYMOTHZXDJN-UHFFFAOYSA-N 0 0 193.246 1.686 50 0 ADAARN CCOCC(OCC)OCC 1690983 167383934 /nfs/dbraw/zinc/38/39/34/167383934.db2.gz VNSJUZIHZNZLKM-UHFFFAOYSA-N 0 0 162.229 1.422 50 0 ADAARN CCOCCCC(=O)OCC 2387305 167385179 /nfs/dbraw/zinc/38/51/79/167385179.db2.gz NQYKGEPHDRUFJL-UHFFFAOYSA-N 0 0 160.213 1.366 50 0 ADAARN CCOCCCNC(=O)c1ccco1 4558809 167385215 /nfs/dbraw/zinc/38/52/15/167385215.db2.gz 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FOVYLJWUZKEVLL-UHFFFAOYSA-N 0 0 195.262 1.993 50 0 ADAARN CCOCCOc1cccc(N)c1 10335416 167393873 /nfs/dbraw/zinc/39/38/73/167393873.db2.gz IWVOFNFQYNJRLN-UHFFFAOYSA-N 0 0 181.235 1.684 50 0 in-vitro ADAARN CCOCCOc1ccccc1C=O 20079318 167393877 /nfs/dbraw/zinc/39/38/77/167393877.db2.gz FZMMRECQTAMQSM-UHFFFAOYSA-N 0 0 194.230 1.914 50 0 ADAARN CCOCCOc1ccc(F)cc1N 14629831 167394037 /nfs/dbraw/zinc/39/40/37/167394037.db2.gz DKEJPAOYRWPNHT-UHFFFAOYSA-N 0 0 199.225 1.823 50 0 in-vitro ADAARN CCOCC[C@@H](O)CC 2164134 167394347 /nfs/dbraw/zinc/39/43/47/167394347.db2.gz LQIBOAZAEQOEMM-ZETCQYMHSA-N 0 0 132.203 1.184 50 0 in-vitro ADAARN CCOCOCc1ccco1 74934304 167394475 /nfs/dbraw/zinc/39/44/75/167394475.db2.gz REPHSEUIOZNWHZ-UHFFFAOYSA-N 0 0 156.181 1.790 50 0 in-vitro ADAARN CCOCCOc1ccccc1O 35359117 167394681 /nfs/dbraw/zinc/39/46/81/167394681.db2.gz GXDZHADMGUWWRX-UHFFFAOYSA-N 0 0 182.219 1.808 50 0 ADAARN CCOCCOc1ccc(N)cc1C 14630452 167394817 /nfs/dbraw/zinc/39/48/17/167394817.db2.gz PNGNFOYDCYPFSH-UHFFFAOYSA-N 0 0 195.262 1.993 50 0 ADAARN CCOCCOc1ccc(N)c(C)c1 14630760 167395156 /nfs/dbraw/zinc/39/51/56/167395156.db2.gz YCJTZOMCLVBCJG-UHFFFAOYSA-N 0 0 195.262 1.993 50 0 ADAARN CCOCCc1cccc(C)n1 15886631 167395318 /nfs/dbraw/zinc/39/53/18/167395318.db2.gz BBGNOYYNCWSWSQ-UHFFFAOYSA-N 0 0 165.236 1.969 50 0 in-vitro ADAARN CCOCOCC 1866961 167395344 /nfs/dbraw/zinc/39/53/44/167395344.db2.gz KLKFAASOGCDTDT-UHFFFAOYSA-N 0 0 104.149 1.017 50 0 ADAARN CCOCCOc1ccc(N)cc1F 14630605 167395353 /nfs/dbraw/zinc/39/53/53/167395353.db2.gz JWGZIYTVGYHBTE-UHFFFAOYSA-N 0 0 199.225 1.823 50 0 in-vitro ADAARN CCOCOc1ccc(C=O)cc1 38234523 167395466 /nfs/dbraw/zinc/39/54/66/167395466.db2.gz WKEOCOHKXRVQEU-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN CCOCCc1ccccn1 1640009 167395529 /nfs/dbraw/zinc/39/55/29/167395529.db2.gz BVFWKBCHXXZOJJ-UHFFFAOYSA-N 0 0 151.209 1.661 50 0 in-vitro ADAARN CCOCCc1ccncc1 1656259 167395819 /nfs/dbraw/zinc/39/58/19/167395819.db2.gz HWYDINXRRSJOGY-UHFFFAOYSA-N 0 0 151.209 1.661 50 0 ADAARN CCOC[C@H](O)CNc1ccccc1 4992651 167396816 /nfs/dbraw/zinc/39/68/16/167396816.db2.gz PBBMWKQVDGRHFO-LLVKDONJSA-N 0 0 195.262 1.496 50 0 ADAARN CCOC[C@@H]1CCCC1=O 86527521 167397059 /nfs/dbraw/zinc/39/70/59/167397059.db2.gz PVOKJPVRKSCABZ-ZETCQYMHSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN CCOC[C@H]1CCCO1 1609564 167397336 /nfs/dbraw/zinc/39/73/36/167397336.db2.gz VUFKMYLDDDNUJS-SSDOTTSWSA-N 0 0 130.187 1.202 50 0 ADAARN CCOC[C@@H](O)CNc1ccccc1 2597361 167397559 /nfs/dbraw/zinc/39/75/59/167397559.db2.gz PBBMWKQVDGRHFO-NSHDSACASA-N 0 0 195.262 1.496 50 0 ADAARN CCOC[C@@H]1CCCO1 2160083 167397666 /nfs/dbraw/zinc/39/76/66/167397666.db2.gz VUFKMYLDDDNUJS-ZETCQYMHSA-N 0 0 130.187 1.202 50 0 ADAARN CCOC[C@H]1CCCC1=O 86527523 167398098 /nfs/dbraw/zinc/39/80/98/167398098.db2.gz PVOKJPVRKSCABZ-SSDOTTSWSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN CCOCc1[nH]cnc1C 59987483 167398583 /nfs/dbraw/zinc/39/85/83/167398583.db2.gz VLFWPKLUJWMNNG-UHFFFAOYSA-N 0 0 140.186 1.255 50 0 ADAARN CCONC(=O)c1cccc(C)c1C 40047388 167398710 /nfs/dbraw/zinc/39/87/10/167398710.db2.gz SBVZRUKTJHPQPT-UHFFFAOYSA-N 0 0 193.246 1.985 50 0 ADAARN CCOCc1cn(CC)nc1C 2537789 167398751 /nfs/dbraw/zinc/39/87/51/167398751.db2.gz QXCXJQXTLHTPMH-UHFFFAOYSA-N 0 0 168.240 1.748 50 0 ADAARN CCONC(=O)Cc1ccccc1C 40017408 167398758 /nfs/dbraw/zinc/39/87/58/167398758.db2.gz ZARWSBLIGTXROT-UHFFFAOYSA-N 0 0 193.246 1.605 50 0 ADAARN CCONC(=O)C1CCCCC1 40049093 167398765 /nfs/dbraw/zinc/39/87/65/167398765.db2.gz YUDAZVUDOIVCAR-UHFFFAOYSA-N 0 0 171.240 1.634 50 0 ADAARN CCONC(=O)c1cccs1 40047386 167398814 /nfs/dbraw/zinc/39/88/14/167398814.db2.gz RONSBHKITRPDBZ-UHFFFAOYSA-N 0 0 171.221 1.429 50 0 ADAARN CCOCc1cc(C)[nH]n1 6195717 167398969 /nfs/dbraw/zinc/39/89/69/167398969.db2.gz VEZWMDSISGRSJK-UHFFFAOYSA-N 0 0 140.186 1.255 50 0 ADAARN CCOCn1cnc(C(=O)OCC)c1 16124230 167398978 /nfs/dbraw/zinc/39/89/78/167398978.db2.gz DNGLXMVZHDGPRW-UHFFFAOYSA-N 0 0 198.222 1.054 50 0 in-vitro ADAARN CCONC(=O)CC1CCCC1 65539342 167399038 /nfs/dbraw/zinc/39/90/38/167399038.db2.gz DRYSIFZTNLPIRC-UHFFFAOYSA-N 0 0 171.240 1.634 50 0 ADAARN CCOP(N)(=O)OCC 1687596 167399053 /nfs/dbraw/zinc/39/90/53/167399053.db2.gz MCQILDHFZKTBOD-UHFFFAOYSA-N 0 0 153.118 1.126 50 0 in-vitro ADAARN CCONC(=O)CCc1cccs1 48326054 167399075 /nfs/dbraw/zinc/39/90/75/167399075.db2.gz KRVAELVMBBPIIS-UHFFFAOYSA-N 0 0 199.275 1.748 50 0 ADAARN CCOP(=O)(OCC)N1CC1 1900324 167399088 /nfs/dbraw/zinc/39/90/88/167399088.db2.gz OUIORVSEVVCFSN-UHFFFAOYSA-N 0 0 179.156 1.483 50 0 ADAARN CCONC(=O)c1cc(C)ccc1O 40047394 167399236 /nfs/dbraw/zinc/39/92/36/167399236.db2.gz KSULVTUIXRQPOF-UHFFFAOYSA-N 0 0 195.218 1.382 50 0 ADAARN CCOP(=O)(COC)OCC 43214631 167399242 /nfs/dbraw/zinc/39/92/42/167399242.db2.gz IWEOGHGFCXMKFM-UHFFFAOYSA-N 0 0 182.156 1.856 50 0 in-vitro ADAARN CCON1C(=O)c2ccccc2C1=O 164361 167399270 /nfs/dbraw/zinc/39/92/70/167399270.db2.gz SJKISZSZWWOLCF-UHFFFAOYSA-N 0 0 191.186 1.234 50 0 ADAARN CCOP(=O)(C#N)OCC 59699283 167399438 /nfs/dbraw/zinc/39/94/38/167399438.db2.gz ZWWWLCMDTZFSOO-UHFFFAOYSA-N 0 0 163.113 1.734 50 0 ADAARN CCOP(O)OCC 150341003 167399583 /nfs/dbraw/zinc/39/95/83/167399583.db2.gz SULWMEGSVQCTSK-UHFFFAOYSA-N 0 0 138.103 1.279 50 0 ADAARN CCOCc1ccco1 1668234 167399616 /nfs/dbraw/zinc/39/96/16/167399616.db2.gz BHGBNDNKYPEAAT-UHFFFAOYSA-N 0 0 126.155 1.816 50 0 endogenous,in-man ADAARN CCOCc1cccc(N)c1 19270267 167399643 /nfs/dbraw/zinc/39/96/43/167399643.db2.gz JBZBRGJVPVQYJG-UHFFFAOYSA-N 0 0 151.209 1.805 50 0 in-vitro ADAARN CCOCc1ccccc1N 13346819 167399676 /nfs/dbraw/zinc/39/96/76/167399676.db2.gz DURIMTJCKALZNT-UHFFFAOYSA-N 0 0 151.209 1.805 50 0 in-vitro ADAARN CCOP(=O)(NC)OCC 1661239 167399721 /nfs/dbraw/zinc/39/97/21/167399721.db2.gz SQWJXFWCAVVZGI-UHFFFAOYSA-N 0 0 167.145 1.387 50 0 ADAARN CCON=C1NC[C@H](C)S1 5334415 167399871 /nfs/dbraw/zinc/39/98/71/167399871.db2.gz GSKFWXAZXCONKT-YFKPBYRVSA-N 0 0 160.242 1.019 50 0 ADAARN CCONC(=O)c1cc(C)oc1C 40047390 167399912 /nfs/dbraw/zinc/39/99/12/167399912.db2.gz ZQOWJQRJMWCFFM-UHFFFAOYSA-N 0 0 183.207 1.578 50 0 ADAARN CCOP(=O)(OCC)[C@H](C)O 4975808 167399917 /nfs/dbraw/zinc/39/99/17/167399917.db2.gz CPHUZBQLLNFATG-ZCFIWIBFSA-N 0 0 182.156 1.591 50 0 ADAARN CCONC(=O)CCc1ccccc1 40049092 167399994 /nfs/dbraw/zinc/39/99/94/167399994.db2.gz JRWIDICLOLDDHJ-UHFFFAOYSA-N 0 0 193.246 1.687 50 0 ADAARN CCO[C@@H](C)n1nccc1C=O 95098467 167401778 /nfs/dbraw/zinc/40/17/78/167401778.db2.gz RGRZSQDKSBLNIT-ZETCQYMHSA-N 0 0 168.196 1.251 50 0 ADAARN CCO[C@@H]1CCC=CO1 3875718 167402033 /nfs/dbraw/zinc/40/20/33/167402033.db2.gz VZJFPIXCMVSTID-ZETCQYMHSA-N 0 0 128.171 1.673 50 0 in-vitro ADAARN CCO[C@@H](O)C(Cl)(Cl)Cl 2036743 167402249 /nfs/dbraw/zinc/40/22/49/167402249.db2.gz DLHWKJDYXPNWAI-GSVOUGTGSA-N 0 0 193.457 1.712 50 0 ADAARN CCO[C@@H]1CC(=O)C12CCC2 71372326 167402292 /nfs/dbraw/zinc/40/22/92/167402292.db2.gz PDRJCMWIKNTFEA-MRVPVSSYSA-N 0 0 154.209 1.535 50 0 in-vitro ADAARN CCO[C@@H]1CC(=O)[C@H]1SC 238855876 167402687 /nfs/dbraw/zinc/40/26/87/167402687.db2.gz TUSXRUYHRHPWEQ-RNFRBKRXSA-N 0 0 160.238 1.096 50 0 in-vitro ADAARN CCO[C@@H]1CC(C)(C)NC(=S)N1 8684196 167402729 /nfs/dbraw/zinc/40/27/29/167402729.db2.gz NCDREDVLIOGYER-ZCFIWIBFSA-N 0 0 188.296 1.407 50 0 ADAARN CCO[C@@H]1CC(=O)C12CCOCC2 95829602 167403367 /nfs/dbraw/zinc/40/33/67/167403367.db2.gz KRWGQWBVVYSVRH-SECBINFHSA-N 0 0 184.235 1.161 50 0 in-vitro ADAARN CCO[C@@H]1CCCO1 407008 167403577 /nfs/dbraw/zinc/40/35/77/167403577.db2.gz JQYYUWHWGCJWTN-LURJTMIESA-N 0 0 116.160 1.159 50 0 ADAARN CCO[C@@H]1NC(=O)c2ccccc21 367469 167405134 /nfs/dbraw/zinc/40/51/34/167405134.db2.gz GRVRISZZPGQITQ-JTQLQIEISA-N 0 0 177.203 1.465 50 0 ADAARN CCO[C@@H]1C[C@H](O)C1(C)C 68576443 167405366 /nfs/dbraw/zinc/40/53/66/167405366.db2.gz SNZVOCZNCMCBKA-NKWVEPMBSA-N 0 0 144.214 1.182 50 0 in-vitro ADAARN CCO[C@@H]1C[C@@H](O)C1(C)C 68576448 167405550 /nfs/dbraw/zinc/40/55/50/167405550.db2.gz SNZVOCZNCMCBKA-RNFRBKRXSA-N 0 0 144.214 1.182 50 0 in-vitro ADAARN CCO[C@@H]1OC(=O)c2ncccc21 81213609 167405560 /nfs/dbraw/zinc/40/55/60/167405560.db2.gz UGVRYNSAVSJNGS-SECBINFHSA-N 0 0 179.175 1.287 50 0 ADAARN CCO[C@H](O)C(Cl)(Cl)Cl 1586660 167405990 /nfs/dbraw/zinc/40/59/90/167405990.db2.gz DLHWKJDYXPNWAI-VKHMYHEASA-N 0 0 193.457 1.712 50 0 ADAARN CCO[C@H](C)n1cccn1 66339195 167406322 /nfs/dbraw/zinc/40/63/22/167406322.db2.gz ARLWQCUNWFXONO-SSDOTTSWSA-N 0 0 140.186 1.438 50 0 in-vitro ADAARN CCO[C@H]1CCCO1 407007 167406338 /nfs/dbraw/zinc/40/63/38/167406338.db2.gz JQYYUWHWGCJWTN-ZCFIWIBFSA-N 0 0 116.160 1.159 50 0 ADAARN CCO[C@H]1CC1(Cl)Cl 1604947 167406514 /nfs/dbraw/zinc/40/65/14/167406514.db2.gz CFGDPDUZPQLEGC-BYPYZUCNSA-N 0 0 155.024 1.969 50 0 in-vitro ADAARN CCO[C@H]1CC(=O)C12CCC2 71372327 167406701 /nfs/dbraw/zinc/40/67/01/167406701.db2.gz PDRJCMWIKNTFEA-QMMMGPOBSA-N 0 0 154.209 1.535 50 0 in-vitro ADAARN CCO[C@H]1CC(=O)C12CCOCC2 95829603 167407370 /nfs/dbraw/zinc/40/73/70/167407370.db2.gz KRWGQWBVVYSVRH-VIFPVBQESA-N 0 0 184.235 1.161 50 0 in-vitro ADAARN CCO[C@H]1CC(C)(C)NC(=S)N1 13545905 167407548 /nfs/dbraw/zinc/40/75/48/167407548.db2.gz NCDREDVLIOGYER-LURJTMIESA-N 0 0 188.296 1.407 50 0 ADAARN CCO[C@H]1C(=O)Nc2ccccc21 98043758 167407718 /nfs/dbraw/zinc/40/77/18/167407718.db2.gz ARXMFPNDKLIILN-SECBINFHSA-N 0 0 177.203 1.716 50 0 ADAARN CCO[C@H]1OC(=O)c2ccccc21 397139 167410036 /nfs/dbraw/zinc/41/00/36/167410036.db2.gz VCBNFFOSUGMASJ-JTQLQIEISA-N 0 0 178.187 1.892 50 0 ADAARN CCOc1cc(C)c(O)cn1 261493571 167410726 /nfs/dbraw/zinc/41/07/26/167410726.db2.gz DVMAGMFAJLRTLT-UHFFFAOYSA-N 0 0 153.181 1.494 50 0 ADAARN CCOc1cc(C=O)ccc1OC 161583 167410845 /nfs/dbraw/zinc/41/08/45/167410845.db2.gz VAMZHXWLGRQSJS-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 in-vitro ADAARN CCOc1cc(CCO)ccc1O 82955017 167411049 /nfs/dbraw/zinc/41/10/49/167411049.db2.gz VMXJZOAZOZHFNJ-UHFFFAOYSA-N 0 0 182.219 1.326 50 0 in-vitro ADAARN CCOc1c(N)cc(F)cc1F 38529923 167411267 /nfs/dbraw/zinc/41/12/67/167411267.db2.gz WEGVQYFFZMRPQG-UHFFFAOYSA-N 0 0 173.162 1.946 50 0 ADAARN CCOc1cc(C(=O)OC)ccn1 97756745 167411709 /nfs/dbraw/zinc/41/17/09/167411709.db2.gz HJVWNVGVMJURCP-UHFFFAOYSA-N 0 0 181.191 1.267 50 0 ADAARN CCOc1cc(N)cc(C(=O)OC)c1 39082872 167413112 /nfs/dbraw/zinc/41/31/12/167413112.db2.gz UBCBLDVGUKBPKU-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 ADAARN CCOc1cc(CO)ccc1O 2528083 167413335 /nfs/dbraw/zinc/41/33/35/167413335.db2.gz ULCZGZGLABEWDG-UHFFFAOYSA-N 0 0 168.192 1.283 50 0 in-vitro ADAARN CCOc1cc(N)cc(Cl)n1 51951685 167413502 /nfs/dbraw/zinc/41/35/02/167413502.db2.gz WOMCVZKTPXWGFM-UHFFFAOYSA-N 0 0 172.615 1.716 50 0 ADAARN CCOc1cc2c(cc1N)O[C@@H](C)C2 7814934 167413919 /nfs/dbraw/zinc/41/39/19/167413919.db2.gz RXMXPEKPQQPYMZ-ZETCQYMHSA-N 0 0 193.246 1.991 50 0 in-vitro ADAARN CCOc1cc2c(cc1N)O[C@H](C)C2 7814933 167414295 /nfs/dbraw/zinc/41/42/95/167414295.db2.gz RXMXPEKPQQPYMZ-SSDOTTSWSA-N 0 0 193.246 1.991 50 0 in-vitro ADAARN CCOc1cc(F)c(CO)c(F)c1 38529891 167414395 /nfs/dbraw/zinc/41/43/95/167414395.db2.gz DVBOKVWHRGLKBD-UHFFFAOYSA-N 0 0 188.173 1.856 50 0 ADAARN CCOc1cc(O)ccc1N 82523821 167414570 /nfs/dbraw/zinc/41/45/70/167414570.db2.gz CONGTKLIGJRDNT-UHFFFAOYSA-N 0 0 153.181 1.373 50 0 in-vitro ADAARN CCOc1ccc(C(=O)OC)c(O)c1 5464733 167414668 /nfs/dbraw/zinc/41/46/68/167414668.db2.gz QEHJRVXYYAJULL-UHFFFAOYSA-N 0 0 196.202 1.578 50 0 in-vitro ADAARN CCOc1ccc(C(=O)N(C)C)cc1 5465321 167414779 /nfs/dbraw/zinc/41/47/79/167414779.db2.gz BGCZZBNYWGNPFS-UHFFFAOYSA-N 0 0 193.246 1.787 50 0 ADAARN CCOc1ccc(CO)cc1 406941 167416404 /nfs/dbraw/zinc/41/64/04/167416404.db2.gz UKFLLQIRBABMKF-UHFFFAOYSA-N 0 0 152.193 1.578 50 0 in-vitro ADAARN CCOc1ccc(CO)cc1N 58825293 167416669 /nfs/dbraw/zinc/41/66/69/167416669.db2.gz CJVHWHNYQHGFJA-UHFFFAOYSA-N 0 0 167.208 1.160 50 0 ADAARN CCOc1ccc(Cl)nn1 1609634 167416706 /nfs/dbraw/zinc/41/67/06/167416706.db2.gz FFEBQGWXQGASGB-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 in-vitro ADAARN CCOc1ccc(C(N)=O)c(F)c1 71867345 167416903 /nfs/dbraw/zinc/41/69/03/167416903.db2.gz ZSPVCLBFKSZFIP-UHFFFAOYSA-N 0 0 183.182 1.323 50 0 ADAARN CCOc1ccc(CC(=O)OC)cc1 8732368 167416976 /nfs/dbraw/zinc/41/69/76/167416976.db2.gz FGZKHCJVAWDZPD-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 ADAARN CCOc1ccc(CO)cc1OC 393337 167417063 /nfs/dbraw/zinc/41/70/63/167417063.db2.gz PMSHVORCBMOTBP-UHFFFAOYSA-N 0 0 182.219 1.586 50 0 in-vitro ADAARN CCOc1ccc(C=O)cn1 29865981 167417122 /nfs/dbraw/zinc/41/71/22/167417122.db2.gz ROARRKDOMGZNFY-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 ADAARN CCOc1ccc(C=O)cc1CO 13479949 167417171 /nfs/dbraw/zinc/41/71/71/167417171.db2.gz OWRYRHXFXXKCAW-UHFFFAOYSA-N 0 0 180.203 1.390 50 0 in-vitro ADAARN CCOc1ccc(O)c(C(C)=O)c1 2548246 167419450 /nfs/dbraw/zinc/41/94/50/167419450.db2.gz ONGGIUWOMYNJFI-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 in-vitro ADAARN CCOc1ccc(NC=O)cc1 409963 167419593 /nfs/dbraw/zinc/41/95/93/167419593.db2.gz LONYQENADVMQEP-UHFFFAOYSA-N 0 0 165.192 1.654 50 0 ADAARN CCOc1ccc(NC(C)=O)cc1N 394969 167419693 /nfs/dbraw/zinc/41/96/93/167419693.db2.gz XTXFAVHDQCHWCS-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 ADAARN CCOc1ccc([C@H](C)NC=O)cc1 295644 167420223 /nfs/dbraw/zinc/42/02/23/167420223.db2.gz MVTJMZGGNVNYAD-VIFPVBQESA-N 0 0 193.246 1.892 50 0 ADAARN CCOc1ccc(N)cc1N 394768 167420324 /nfs/dbraw/zinc/42/03/24/167420324.db2.gz NQHVJMJEWQQXBS-UHFFFAOYSA-N 0 0 152.197 1.250 50 0 in-vitro ADAARN CCOc1ccc2c(c1)NC(=O)C2=O 32625194 167422604 /nfs/dbraw/zinc/42/26/04/167422604.db2.gz REGUKPZQIPNZGM-UHFFFAOYSA-N 0 0 191.186 1.220 50 0 in-vitro ADAARN CCOc1ccc2nc[nH]c(=O)c2c1 49581929 167422618 /nfs/dbraw/zinc/42/26/18/167422618.db2.gz NWDVYRHGDRXTQY-UHFFFAOYSA-N 0 0 190.202 1.322 50 0 ADAARN CCOc1cccc(C(N)=S)c1 2641096 167423600 /nfs/dbraw/zinc/42/36/00/167423600.db2.gz LXXDVDKIORLFFH-UHFFFAOYSA-N 0 0 181.260 1.720 50 0 ADAARN CCOc1ccccc1C=O 156749 167424337 /nfs/dbraw/zinc/42/43/37/167424337.db2.gz DUVJMSPTZMCSTQ-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 ADAARN CCOc1ccccc1C(N)=S 5592425 167424495 /nfs/dbraw/zinc/42/44/95/167424495.db2.gz FUQRHZQJAIHJQB-UHFFFAOYSA-N 0 0 181.260 1.720 50 0 in-vitro ADAARN CCOc1cccc(OC)c1O 139398366 167425051 /nfs/dbraw/zinc/42/50/51/167425051.db2.gz NHPYZDWJKMTYLZ-UHFFFAOYSA-N 0 0 168.192 1.800 50 0 ADAARN CCOc1cccc(F)c1O 39125671 167425975 /nfs/dbraw/zinc/42/59/75/167425975.db2.gz ZWBXYTVJBWQYHH-UHFFFAOYSA-N 0 0 156.156 1.930 50 0 ADAARN CCOc1ccccc1C(=O)OC 1599337 167426116 /nfs/dbraw/zinc/42/61/16/167426116.db2.gz QAYQKAPOTVSWLS-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN CCOc1ccnc(OCC)n1 1591994 167427083 /nfs/dbraw/zinc/42/70/83/167427083.db2.gz REZCUNDZKVUACL-UHFFFAOYSA-N 0 0 168.196 1.274 50 0 ADAARN CCOc1cccnc1F 83141988 167427496 /nfs/dbraw/zinc/42/74/96/167427496.db2.gz GKXSHFVQEJMYGL-UHFFFAOYSA-N 0 0 141.145 1.619 50 0 ADAARN CCOc1ccncc1C=O 42784251 167428216 /nfs/dbraw/zinc/42/82/16/167428216.db2.gz WTPCEMVXJKMFNZ-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN CCOc1cncc(N)c1 14982058 167428256 /nfs/dbraw/zinc/42/82/56/167428256.db2.gz ZIGPHZOGECKLGO-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 ADAARN CCOc1cncc(C=O)c1 39062052 167428392 /nfs/dbraw/zinc/42/83/92/167428392.db2.gz HIDAERAKVUSKAA-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN CCOc1nc(Cl)ncc1F 1639712 167428626 /nfs/dbraw/zinc/42/86/26/167428626.db2.gz HRPOUYCSSTWMEQ-UHFFFAOYSA-N 0 0 176.578 1.668 50 0 in-vitro ADAARN CCOc1nc(N)cc(Cl)n1 59269086 167429179 /nfs/dbraw/zinc/42/91/79/167429179.db2.gz KGVIIVRIYYSARF-UHFFFAOYSA-N 0 0 173.603 1.111 50 0 in-vitro ADAARN CCOc1ncc(N)cc1F 82046592 167429226 /nfs/dbraw/zinc/42/92/26/167429226.db2.gz QYCNUMGMBSFODC-UHFFFAOYSA-N 0 0 156.160 1.202 50 0 in-vitro ADAARN CCOc1nc(Cl)ncc1C 34402499 167429348 /nfs/dbraw/zinc/42/93/48/167429348.db2.gz YWTFPKAHEHPWST-UHFFFAOYSA-N 0 0 172.615 1.837 50 0 ADAARN CCOc1ncc(O)cc1Cl 261493987 167429587 /nfs/dbraw/zinc/42/95/87/167429587.db2.gz NJDZQCDTEISYGE-UHFFFAOYSA-N 0 0 173.599 1.839 50 0 ADAARN CCOc1ncc(C=O)cc1F 81991109 167429651 /nfs/dbraw/zinc/42/96/51/167429651.db2.gz VAKKZABHJLZCIX-UHFFFAOYSA-N 0 0 169.155 1.432 50 0 ADAARN CCOc1nc2ccccc2[nH]c1=O 32918937 167429680 /nfs/dbraw/zinc/42/96/80/167429680.db2.gz YHPJJZZHUJOTEZ-UHFFFAOYSA-N 0 0 190.202 1.322 50 0 ADAARN CCOc1nccn2ccnc12 27073987 167429944 /nfs/dbraw/zinc/42/99/44/167429944.db2.gz UBQBEFFQTCEJDP-UHFFFAOYSA-N 0 0 163.180 1.128 50 0 in-vitro ADAARN CCOc1ncc(CO)s1 39134492 167430346 /nfs/dbraw/zinc/43/03/46/167430346.db2.gz FDGAQIGCOKUYBM-UHFFFAOYSA-N 0 0 159.210 1.034 50 0 ADAARN CCOc1ncc(OC)c(OCC)n1 399485 167430762 /nfs/dbraw/zinc/43/07/62/167430762.db2.gz YGDREZGYBLUEGK-UHFFFAOYSA-N 0 0 198.222 1.283 50 0 ADAARN CCOc1ncccc1C(=O)OC 98175527 167430787 /nfs/dbraw/zinc/43/07/87/167430787.db2.gz HWSBMFIVJJBYGN-UHFFFAOYSA-N 0 0 181.191 1.267 50 0 in-vitro ADAARN CCS(=N)(=O)CC 118544358 167431415 /nfs/dbraw/zinc/43/14/15/167431415.db2.gz APAXYIMCLKHPKO-UHFFFAOYSA-N 0 0 121.205 1.073 50 0 in-vitro ADAARN CCS(=O)(=O)c1ccc(C)cc1 555822 167433967 /nfs/dbraw/zinc/43/39/67/167433967.db2.gz XBZQMVYXYKDYPA-UHFFFAOYSA-N 0 0 184.260 1.789 50 0 ADAARN CCS(=O)(=O)Nc1ccccc1 245260 167434219 /nfs/dbraw/zinc/43/42/19/167434219.db2.gz IQVSWLPEOQMCQD-UHFFFAOYSA-N 0 0 185.248 1.448 50 0 ADAARN CCS(=O)(=O)c1ccccc1 394995 167434616 /nfs/dbraw/zinc/43/46/16/167434616.db2.gz VBQUDDWATQWCPP-UHFFFAOYSA-N 0 0 170.233 1.480 50 0 in-vitro ADAARN CCS(=O)(=O)Nc1ccccc1C 245256 167434699 /nfs/dbraw/zinc/43/46/99/167434699.db2.gz CTMSXFKIGWNXAC-UHFFFAOYSA-N 0 0 199.275 1.757 50 0 ADAARN CCS(=O)(=O)c1ccccc1NC 35348477 167434723 /nfs/dbraw/zinc/43/47/23/167434723.db2.gz FZDBUNNNHVNXHM-UHFFFAOYSA-N 0 0 199.275 1.522 50 0 in-vitro ADAARN CCSCCCO 1723867 167436780 /nfs/dbraw/zinc/43/67/80/167436780.db2.gz KRUJXSIEMOWXOF-UHFFFAOYSA-N 0 0 120.217 1.122 50 0 in-vitro ADAARN CCSc1nc2[nH]cnc2c(=O)[nH]1 5799708 167439911 /nfs/dbraw/zinc/43/99/11/167439911.db2.gz FTPQNOWCFJWHKS-UHFFFAOYSA-N 0 0 196.235 1.171 50 0 ADAARN CCSc1ncc(C=O)cn1 4487039 167440080 /nfs/dbraw/zinc/44/00/80/167440080.db2.gz GFSPUASKPCHMEW-UHFFFAOYSA-N 0 0 168.221 1.401 50 0 in-vitro ADAARN CCSc1nc(C)c(CC)c(=O)[nH]1 16621972 167441207 /nfs/dbraw/zinc/44/12/07/167441207.db2.gz QAIYQCOEXYRPRM-UHFFFAOYSA-N 0 0 198.291 1.753 50 0 ADAARN CCSc1nnc(C)n1C 9047496 167441253 /nfs/dbraw/zinc/44/12/53/167441253.db2.gz HPDQKNGLHUFKCR-UHFFFAOYSA-N 0 0 157.242 1.236 50 0 ADAARN CC[C@@H](C(=O)[O-])C1CC[NH2+]CC1 59599154 167444611 /nfs/dbraw/zinc/44/46/11/167444611.db2.gz OUKGNAJYMLCSLE-MRVPVSSYSA-N 0 0 171.240 1.097 50 0 ADAARN CC[C@@H](C(=O)[O-])[NH+](CC)CC 22122499 167448302 /nfs/dbraw/zinc/44/83/02/167448302.db2.gz WXZZJKVGEJBSJP-ZETCQYMHSA-N 0 0 159.229 1.191 50 0 in-vitro ADAARN CC[C@@H](C(N)=O)c1ccccc1 391508 167449563 /nfs/dbraw/zinc/44/95/63/167449563.db2.gz UNFGQCCHVMMMRF-SECBINFHSA-N 0 0 163.220 1.666 50 0 in-vitro ADAARN CC[C@@H](C)CCO 2034637 167451475 /nfs/dbraw/zinc/45/14/75/167451475.db2.gz IWTBVKIGCDZRPL-ZCFIWIBFSA-N 0 0 102.177 1.415 50 0 endogenous,in-man ADAARN CC[C@@H](C)C(=O)NC[C@H]1CCCO1 30467 167451536 /nfs/dbraw/zinc/45/15/36/167451536.db2.gz DFTUMVOWDRKFJZ-RKDXNWHRSA-N 0 0 185.267 1.328 50 0 ADAARN CC[C@@H](C)C(=O)Nc1ccn(C)n1 32900143 167451667 /nfs/dbraw/zinc/45/16/67/167451667.db2.gz XTOUPHLWMABPBM-SSDOTTSWSA-N 0 0 181.239 1.405 50 0 ADAARN CC[C@@H](C)C[C@@H](C)O 2168951 167456797 /nfs/dbraw/zinc/45/67/97/167456797.db2.gz KZUBXUKRWLMPIO-RNFRBKRXSA-N 0 0 116.204 1.803 50 0 ADAARN CC[C@@H](C)C[C@H]([NH3+])CC(=O)[O-] 44126997 167456892 /nfs/dbraw/zinc/45/68/92/167456892.db2.gz GUEQOLSQPOTTME-RQJHMYQMSA-N 0 0 159.229 1.225 50 0 ADAARN CC[C@@H](C)COC(C)=O 2034318 167457200 /nfs/dbraw/zinc/45/72/00/167457200.db2.gz XHIUFYZDQBSEMF-ZCFIWIBFSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CC[C@@H](C)C[C@H](C)O 2168953 167457441 /nfs/dbraw/zinc/45/74/41/167457441.db2.gz KZUBXUKRWLMPIO-RQJHMYQMSA-N 0 0 116.204 1.803 50 0 ADAARN CC[C@@H](C)NC(=O)N1CCCCC1 13745917 167469001 /nfs/dbraw/zinc/46/90/01/167469001.db2.gz XXODVJHJUCLFBY-SECBINFHSA-N 0 0 184.283 1.980 50 0 ADAARN CC[C@@H](C)NC(=O)NCc1ccco1 13745909 167469984 /nfs/dbraw/zinc/46/99/84/167469984.db2.gz IEFGTRAJERHGBJ-MRVPVSSYSA-N 0 0 196.250 1.877 50 0 ADAARN CC[C@@H](C)NC(=O)c1cc(C)on1 426258 167470689 /nfs/dbraw/zinc/47/06/89/167470689.db2.gz LMHBUWLXLODMJH-ZCFIWIBFSA-N 0 0 182.223 1.511 50 0 ADAARN CC[C@@H](C)NC(=O)c1c(C)noc1C 13330493 167471296 /nfs/dbraw/zinc/47/12/96/167471296.db2.gz OYLHFPCFBQNCPY-ZCFIWIBFSA-N 0 0 196.250 1.820 50 0 ADAARN CC[C@@H](C)NC(=O)c1ccoc1 32841388 167472729 /nfs/dbraw/zinc/47/27/29/167472729.db2.gz TUYNIZSJHKAVOK-SSDOTTSWSA-N 0 0 167.208 1.808 50 0 ADAARN CC[C@@H](C)NC(=O)c1cccc(N)c1 12138100 167474439 /nfs/dbraw/zinc/47/44/39/167474439.db2.gz BFTANQZBYUIEDK-MRVPVSSYSA-N 0 0 192.262 1.797 50 0 in-vitro ADAARN CC[C@@H](C)OC(=O)Nc1nonc1C 265086 167481410 /nfs/dbraw/zinc/48/14/10/167481410.db2.gz RYTAHKHRXLWICU-RXMQYKEDSA-N 0 0 199.210 1.725 50 0 ADAARN CC[C@@H](C)[C@@H](C)CO 1680230 167484459 /nfs/dbraw/zinc/48/44/59/167484459.db2.gz MIBBFRQOCRYDDB-RQJHMYQMSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN CC[C@@H](C)n1ccc(C(=O)OC)n1 12395669 167497912 /nfs/dbraw/zinc/49/79/12/167497912.db2.gz OLDSMJHKXUWGBW-SSDOTTSWSA-N 0 0 182.223 1.641 50 0 ADAARN CC[C@@H](C)c1nn(C)cc1C=O 30678180 167498150 /nfs/dbraw/zinc/49/81/50/167498150.db2.gz MKPPTYOCWYNALE-SSDOTTSWSA-N 0 0 166.224 1.746 50 0 ADAARN CC[C@@H](C)n1ccc(N)n1 20313610 167499749 /nfs/dbraw/zinc/49/97/49/167499749.db2.gz AEXLEATWNKMVOX-ZCFIWIBFSA-N 0 0 139.202 1.436 50 0 ADAARN CC[C@@H](C)c1ncc(N)cn1 51690325 167500980 /nfs/dbraw/zinc/50/09/80/167500980.db2.gz NASHMKOVTHJATO-ZCFIWIBFSA-N 0 0 151.213 1.572 50 0 in-vitro ADAARN CCNc1ccc(S(C)(=O)=O)cc1 19917610 167311178 /nfs/dbraw/zinc/31/11/78/167311178.db2.gz JVPDEOZALUGZHG-UHFFFAOYSA-N 0 0 199.275 1.522 50 0 in-vitro ADAARN CCNc1ccc(F)cc1N 26515480 167311195 /nfs/dbraw/zinc/31/11/95/167311195.db2.gz MWWCJCWHUBZEIA-UHFFFAOYSA-N 0 0 154.188 1.840 50 0 in-vitro ADAARN CCNc1ccc2c(c1)OCO2 406331 167311230 /nfs/dbraw/zinc/31/12/30/167311230.db2.gz FPKGTVXPIULTIP-UHFFFAOYSA-N 0 0 165.192 1.847 50 0 in-vitro ADAARN CC[C@@H](CO)C[C@@H](CC)CO 2386043 167512177 /nfs/dbraw/zinc/51/21/77/167512177.db2.gz OJRJDENLRJHEJO-RKDXNWHRSA-N 0 0 160.257 1.414 50 0 in-vitro ADAARN CC[C@@H](CO)CC(F)F 328579342 167513891 /nfs/dbraw/zinc/51/38/91/167513891.db2.gz BRWNJABKAKAWGU-RXMQYKEDSA-N 0 0 138.157 1.660 50 0 ADAARN CC[C@@H](CO)NC(=O)C1CCCCC1 409045 167514674 /nfs/dbraw/zinc/51/46/74/167514674.db2.gz ITMZDQRHUVNMHH-JTQLQIEISA-N 0 0 199.294 1.454 50 0 ADAARN CC[C@@H](CO)NC(=O)OC(C)(C)C 2541567 167514902 /nfs/dbraw/zinc/51/49/02/167514902.db2.gz LQRGWGOFPUXNOV-ZETCQYMHSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN CC[C@@H](Cc1ccccc1)NC(N)=O 5005412 167517839 /nfs/dbraw/zinc/51/78/39/167517839.db2.gz GZHXWVYCJHBMBX-JTQLQIEISA-N 0 0 192.262 1.676 50 0 ADAARN CC[C@@H](Nc1ccccc1)C(N)=O 13347010 167533926 /nfs/dbraw/zinc/53/39/26/167533926.db2.gz FDCJXHIWLITAFB-SECBINFHSA-N 0 0 178.235 1.362 50 0 in-vitro ADAARN CC[C@@H](O)CCCC1OCCO1 43198834 167534227 /nfs/dbraw/zinc/53/42/27/167534227.db2.gz DOJZADMOMDOAOA-MRVPVSSYSA-N 0 0 174.240 1.301 50 0 ADAARN CC[C@@H](O)C(C)C 2034719 167534377 /nfs/dbraw/zinc/53/43/77/167534377.db2.gz ISTJMQSHILQAEC-ZCFIWIBFSA-N 0 0 102.177 1.413 50 0 in-vitro ADAARN CC[C@@H](O)C1CC1 37465548 167535224 /nfs/dbraw/zinc/53/52/24/167535224.db2.gz ZVTCOQDWIJYYSQ-ZCFIWIBFSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CC[C@@H](O)C(F)(F)F 8698396 167535731 /nfs/dbraw/zinc/53/57/31/167535731.db2.gz IBWNUWSYEJOUAH-GSVOUGTGSA-N 0 0 128.093 1.320 50 0 in-vitro ADAARN CC[C@@H](O)c1ccc(O)cc1 13524746 167538959 /nfs/dbraw/zinc/53/89/59/167538959.db2.gz WEKMUBUZJDWJIR-SECBINFHSA-N 0 0 152.193 1.836 50 0 in-vitro ADAARN CC[C@@H](O)c1ccc(F)cn1 86704660 167540736 /nfs/dbraw/zinc/54/07/36/167540736.db2.gz IPOYHWZGUHRFQE-MRVPVSSYSA-N 0 0 155.172 1.664 50 0 in-vitro ADAARN CC[C@@H](Oc1ccc(C)cc1)C(N)=O 14014397 167541810 /nfs/dbraw/zinc/54/18/10/167541810.db2.gz ZTGBWLMJZWNQBR-SNVBAGLBSA-N 0 0 193.246 1.638 50 0 ADAARN CC[C@@H](Oc1ccc(F)cc1)C(N)=O 22508575 167541993 /nfs/dbraw/zinc/54/19/93/167541993.db2.gz MUIDSKYDDAOJOO-SECBINFHSA-N 0 0 197.209 1.468 50 0 ADAARN CC[C@@H]1C(=O)Nc2cc(N)ccc21 101488422 167542037 /nfs/dbraw/zinc/54/20/37/167542037.db2.gz AJQUMBIMRUWKBM-ZETCQYMHSA-N 0 0 176.219 1.715 50 0 ADAARN CC[C@@H]1C(=O)N(C)c2ccc(O)cc21 3204610 167543113 /nfs/dbraw/zinc/54/31/13/167543113.db2.gz ZDPJGRNBWBUKAT-QMMMGPOBSA-N 0 0 191.230 1.862 50 0 ADAARN CC[C@@H](Oc1cccc(C)c1)C(N)=O 14024017 167543860 /nfs/dbraw/zinc/54/38/60/167543860.db2.gz UPUJDZOZYSGDIO-SNVBAGLBSA-N 0 0 193.246 1.638 50 0 ADAARN CC[C@@H]1CCCC1=O 1686514 167544840 /nfs/dbraw/zinc/54/48/40/167544840.db2.gz PPTKUTYPOKHBTL-ZCFIWIBFSA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN CC[C@@H]1CCCCN1S(C)(=O)=O 1476169 167545181 /nfs/dbraw/zinc/54/51/81/167545181.db2.gz FCZKESJCNQHZFF-MRVPVSSYSA-N 0 0 191.296 1.211 50 0 ADAARN CC[C@@H]1CCC(=O)C1 5225331 167545947 /nfs/dbraw/zinc/54/59/47/167545947.db2.gz XERALSLWOPMNRJ-ZCFIWIBFSA-N 0 0 112.172 1.766 50 0 ADAARN CC[C@@H]1CCCCC(=O)N1C 160282 167546125 /nfs/dbraw/zinc/54/61/25/167546125.db2.gz XSKPOKGKRYRLBJ-MRVPVSSYSA-N 0 0 155.241 1.797 50 0 ADAARN CC[C@@H]1CC(=O)CCO1 68591432 167546826 /nfs/dbraw/zinc/54/68/26/167546826.db2.gz XAFWJZRYRSYZKK-SSDOTTSWSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC[C@@H]1CCCC[C@@H]1OCCO 44215498 167547254 /nfs/dbraw/zinc/54/72/54/167547254.db2.gz BFRSQRSQTOIYFX-ZJUUUORDSA-N 0 0 172.268 1.964 50 0 in-vitro ADAARN CC[C@@H]1CCCC[C@H]1OCCO 44215505 167547937 /nfs/dbraw/zinc/54/79/37/167547937.db2.gz BFRSQRSQTOIYFX-NXEZZACHSA-N 0 0 172.268 1.964 50 0 in-vitro ADAARN CC[C@@H]1CCC[C@H](O)C1 1577370 167551946 /nfs/dbraw/zinc/55/19/46/167551946.db2.gz UNIOXDKEUNVBAC-SFYZADRCSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC[C@@H]1CCNC(=O)CC1 35359187 167554806 /nfs/dbraw/zinc/55/48/06/167554806.db2.gz APUFXJFIQXSTFQ-ZETCQYMHSA-N 0 0 141.214 1.313 50 0 in-vitro ADAARN CC[C@@H]1N=C(OC)[C@H]1CC 6371516 167570827 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CCc1cccc(NC(=O)COC)c1 40161018 167749932 /nfs/dbraw/zinc/74/99/32/167749932.db2.gz WRLKQRLHVCQQNJ-UHFFFAOYSA-N 0 0 193.246 1.834 50 0 ADAARN CCc1ccccc1NC=O 396341 167752341 /nfs/dbraw/zinc/75/23/41/167752341.db2.gz VKHKSOMMWYPNGI-UHFFFAOYSA-N 0 0 149.193 1.817 50 0 ADAARN CCc1ccnc(CC)n1 90415713 167754324 /nfs/dbraw/zinc/75/43/24/167754324.db2.gz LOACNDPOIZYNHB-UHFFFAOYSA-N 0 0 136.198 1.601 50 0 ADAARN CCc1cccnc1C 967172 167755452 /nfs/dbraw/zinc/75/54/52/167755452.db2.gz ZZKDGABMFBCSRP-UHFFFAOYSA-N 0 0 121.183 1.952 50 0 ADAARN CCc1ccccc1O[C@@H](C)C(N)=O 20487974 167756071 /nfs/dbraw/zinc/75/60/71/167756071.db2.gz OVNGIDUCGPEMIE-QMMMGPOBSA-N 0 0 193.246 1.502 50 0 ADAARN CCc1cnc(Cl)nc1 2569912 167756920 /nfs/dbraw/zinc/75/69/20/167756920.db2.gz BGLLZQRUXJGTAD-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 ADAARN CCc1cnccc1C(=O)OC 114697439 167756955 /nfs/dbraw/zinc/75/69/55/167756955.db2.gz ZNEUDQKYLTUMJE-UHFFFAOYSA-N 0 0 165.192 1.431 50 0 in-vitro ADAARN CCc1cncc(C)n1 2019417 167756968 /nfs/dbraw/zinc/75/69/68/167756968.db2.gz RAFHQTNQEZECFL-UHFFFAOYSA-N 0 0 122.171 1.347 50 0 endogenous,in-man ADAARN CCc1cn2nc(Cl)ccc2n1 116474373 167757733 /nfs/dbraw/zinc/75/77/33/167757733.db2.gz OXTBKBDNMMOMOW-UHFFFAOYSA-N 0 0 181.626 1.945 50 0 ADAARN CCc1cnc(N)s1 12481760 167758375 /nfs/dbraw/zinc/75/83/75/167758375.db2.gz HNOGSSUZDLBROJ-UHFFFAOYSA-N 0 0 128.200 1.288 50 0 in-vitro ADAARN CCc1cncnc1Cl 21299588 167758625 /nfs/dbraw/zinc/75/86/25/167758625.db2.gz ZZMJUBGNHBJUAM-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 in-vitro ADAARN CCc1cnc(C=O)s1 39060826 167758966 /nfs/dbraw/zinc/75/89/66/167758966.db2.gz CGSFVSJVTOHBRA-UHFFFAOYSA-N 0 0 141.195 1.518 50 0 in-vitro ADAARN CCc1nc(-c2cccc(N)c2)n[nH]1 19089380 167759999 /nfs/dbraw/zinc/75/99/99/167759999.db2.gz MUFNAVRWOQKDFG-UHFFFAOYSA-N 0 0 188.234 1.616 50 0 in-vitro ADAARN CCc1[nH]nc(N)c1CC 17792818 167760774 /nfs/dbraw/zinc/76/07/74/167760774.db2.gz VQRRWJGAKXHHEI-UHFFFAOYSA-N 0 0 139.202 1.117 50 0 in-vitro ADAARN CCc1cscn1 3627726 167761392 /nfs/dbraw/zinc/76/13/92/167761392.db2.gz CGOVTZGCKPMLMN-UHFFFAOYSA-N 0 0 113.185 1.706 50 0 ADAARN CCc1nc(-c2ccccc2N)n[nH]1 32830950 167762022 /nfs/dbraw/zinc/76/20/22/167762022.db2.gz WWNOHLDYIKDFMZ-UHFFFAOYSA-N 0 0 188.234 1.616 50 0 in-vitro ADAARN CCc1nc(Br)c[nH]1 22001002 167764040 /nfs/dbraw/zinc/76/40/40/167764040.db2.gz ABGRZMXSFGWOOF-UHFFFAOYSA-N 0 0 175.029 1.735 50 0 ADAARN CCc1nc(N)nc(Cl)c1C 336501 167768982 /nfs/dbraw/zinc/76/89/82/167768982.db2.gz CNAUOLOEXNQHFL-UHFFFAOYSA-N 0 0 171.631 1.583 50 0 ADAARN CCc1nc(N)sc1C(C)=O 75559902 167770061 /nfs/dbraw/zinc/77/00/61/167770061.db2.gz XSOPWSQDEZXMFR-UHFFFAOYSA-N 0 0 170.237 1.490 50 0 ADAARN CCc1nc(N)cc(Cl)n1 40448326 167771171 /nfs/dbraw/zinc/77/11/71/167771171.db2.gz UNSVPHMKJQIBCH-UHFFFAOYSA-N 0 0 157.604 1.275 50 0 in-vitro ADAARN CCc1nc(Cl)c(N)c(Cl)n1 32155039 167771355 /nfs/dbraw/zinc/77/13/55/167771355.db2.gz IQHHPQSMYVIVOB-UHFFFAOYSA-N 0 0 192.049 1.928 50 0 ADAARN CCc1nc2ccccc2c(=O)[nH]1 15205037 167778038 /nfs/dbraw/zinc/77/80/38/167778038.db2.gz LUANCFNZZLKBOQ-UHFFFAOYSA-N 0 0 174.203 1.486 50 0 in-vitro ADAARN CCc1nccn1CC(F)F 82615379 167779620 /nfs/dbraw/zinc/77/96/20/167779620.db2.gz NBZRBQJJRUJTDY-UHFFFAOYSA-N 0 0 160.167 1.711 50 0 in-vitro ADAARN CCc1ncncc1Br 15021320 167782223 /nfs/dbraw/zinc/78/22/23/167782223.db2.gz MYEMCVSVGGPJRP-UHFFFAOYSA-N 0 0 187.040 1.802 50 0 in-vitro ADAARN CCc1nn(C)c(Cl)c1C=O 2510918 167782597 /nfs/dbraw/zinc/78/25/97/167782597.db2.gz LUCGECGIPOLQDJ-UHFFFAOYSA-N 0 0 172.615 1.448 50 0 in-vitro ADAARN CCc1ncncc1F 16158265 167782709 /nfs/dbraw/zinc/78/27/09/167782709.db2.gz AYZDRTRWCASUFO-UHFFFAOYSA-N 0 0 126.134 1.178 50 0 in-vitro ADAARN CCc1nccs1 2575200 167784208 /nfs/dbraw/zinc/78/42/08/167784208.db2.gz CGZDWVZMOMDGBN-UHFFFAOYSA-N 0 0 113.185 1.706 50 0 endogenous,in-man ADAARN CCc1nn2c(=O)cc(C)nc2s1 38886392 167784306 /nfs/dbraw/zinc/78/43/06/167784306.db2.gz ZQJMOEMHLZSDBK-UHFFFAOYSA-N 0 0 195.247 1.022 50 0 ADAARN CCc1nn(C)c(N)c1CC 19090294 167784475 /nfs/dbraw/zinc/78/44/75/167784475.db2.gz JGMHCAPAKGWERZ-UHFFFAOYSA-N 0 0 153.229 1.127 50 0 ADAARN CCC1N=NC(=S)S1 22202635 167784701 /nfs/dbraw/zinc/78/47/01/167784701.db2.gz UFSCJPPXRHCNLK-UHFFFAOYSA-N 0 0 146.240 1.389 50 0 in-vitro ADAARN CCc1noc(-c2ccc(N)cc2)n1 19093122 167785959 /nfs/dbraw/zinc/78/59/59/167785959.db2.gz MEIZBKCDJIAJCZ-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 in-vitro ADAARN CCc1nnc2ccc(Cl)nn12 31775920 167786146 /nfs/dbraw/zinc/78/61/46/167786146.db2.gz FXGLEUMJGWWUAL-UHFFFAOYSA-N 0 0 182.614 1.340 50 0 in-vitro ADAARN CCc1noc(N)c1CC 15635597 167788659 /nfs/dbraw/zinc/78/86/59/167788659.db2.gz UVZVKESDPCGFHR-UHFFFAOYSA-N 0 0 140.186 1.382 50 0 ADAARN CCc1onc(C)c1C=O 19057198 167792050 /nfs/dbraw/zinc/79/20/50/167792050.db2.gz FXXQAJPVKTYGTO-UHFFFAOYSA-N 0 0 139.154 1.358 50 0 ADAARN CCc1nocc1C=O 76571140 167792200 /nfs/dbraw/zinc/79/22/00/167792200.db2.gz LWAMTBMTSYIUNG-UHFFFAOYSA-N 0 0 125.127 1.050 50 0 in-vitro ADAARN CCc1onc(C)c1N 26441268 167792677 /nfs/dbraw/zinc/79/26/77/167792677.db2.gz YBGHRYALKWEVHX-UHFFFAOYSA-N 0 0 126.159 1.128 50 0 in-vitro ADAARN CCc1sc(C(N)=O)cc1C 36962713 167793481 /nfs/dbraw/zinc/79/34/81/167793481.db2.gz CJUPYZSNTALIEX-UHFFFAOYSA-N 0 0 169.249 1.718 50 0 ADAARN CCc1sc(N)c(C(N)=O)c1C 100455412 167793904 /nfs/dbraw/zinc/79/39/04/167793904.db2.gz LFWPAVXALKTUSK-UHFFFAOYSA-N 0 0 184.264 1.300 50 0 ADAARN CCn1c(C)cnc1C=O 17811999 167793922 /nfs/dbraw/zinc/79/39/22/167793922.db2.gz ZBJQMXMAUUUSKJ-UHFFFAOYSA-N 0 0 138.170 1.024 50 0 ADAARN CCn1c(=O)[nH]c2cc(C)ccc21 71773006 167794206 /nfs/dbraw/zinc/79/42/06/167794206.db2.gz WRFYUGMWAOZWGN-UHFFFAOYSA-N 0 0 176.219 1.658 50 0 ADAARN CCn1c(=S)n(N)c2ccccc21 348754 167794335 /nfs/dbraw/zinc/79/43/35/167794335.db2.gz BVNUOOOSLGRVEC-UHFFFAOYSA-N 0 0 193.275 1.906 50 0 ADAARN CCn1c(=O)[nH]c2ccccc21 2564009 167795001 /nfs/dbraw/zinc/79/50/01/167795001.db2.gz CXUCKELNYMZTRT-UHFFFAOYSA-N 0 0 162.192 1.350 50 0 in-vitro ADAARN CCn1c(=O)n(CC)c2ccccc21 124966 167795566 /nfs/dbraw/zinc/79/55/66/167795566.db2.gz DRQUAHCITZWFAS-UHFFFAOYSA-N 0 0 190.246 1.843 50 0 ADAARN CCc1sc(N)c(C(=O)OC)c1C 4235010 167795674 /nfs/dbraw/zinc/79/56/74/167795674.db2.gz OVYMLCQVZXBMKV-UHFFFAOYSA-N 0 0 199.275 1.988 50 0 ADAARN CCn1cc(Br)c(C)n1 191067 167796535 /nfs/dbraw/zinc/79/65/35/167796535.db2.gz HYPZYLLRIDYELJ-UHFFFAOYSA-N 0 0 189.056 1.974 50 0 in-vitro ADAARN CCn1cc(C(C)=O)c(C)n1 2390438 167796978 /nfs/dbraw/zinc/79/69/78/167796978.db2.gz PWZZWTOWNPHTBJ-UHFFFAOYSA-N 0 0 152.197 1.414 50 0 in-vitro ADAARN CCn1cc(C(C)=O)cn1 4343166 167798212 /nfs/dbraw/zinc/79/82/12/167798212.db2.gz XOFFHLYAOSZSIB-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCn1c(N)cc(=O)n(CC)c1=S 1696284 167798714 /nfs/dbraw/zinc/79/87/14/167798714.db2.gz AZYPFBHBVLBWIA-UHFFFAOYSA-N 0 0 199.279 1.001 50 0 ADAARN CCn1c2ccccc2n2ncnc12 4624534 167798729 /nfs/dbraw/zinc/79/87/29/167798729.db2.gz UVGWIHPXAZELSS-UHFFFAOYSA-N 0 0 186.218 1.704 50 0 ADAARN CCn1cc(N)c(C(F)(F)F)n1 2537832 167799263 /nfs/dbraw/zinc/79/92/63/167799263.db2.gz ZTFCZTWBWOQDAC-UHFFFAOYSA-N 0 0 179.145 1.504 50 0 ADAARN CCn1cc(C=O)c(C2CC2)n1 2538709 167799623 /nfs/dbraw/zinc/79/96/23/167799623.db2.gz SRBJGELFBYXQIZ-UHFFFAOYSA-N 0 0 164.208 1.593 50 0 in-vitro ADAARN CCn1cc(Cl)c(CO)n1 72209646 167800097 /nfs/dbraw/zinc/80/00/97/167800097.db2.gz HMXRPQDFPFZBLM-UHFFFAOYSA-N 0 0 160.604 1.049 50 0 ADAARN CCn1cc(C)cn1 41043653 167800935 /nfs/dbraw/zinc/80/09/35/167800935.db2.gz OLGOTNLCPQXGLS-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 ADAARN CCn1cc([C@@H](C)O)c(C)n1 26546690 167802193 /nfs/dbraw/zinc/80/21/93/167802193.db2.gz SPNQONNFMJXYQV-SSDOTTSWSA-N 0 0 154.213 1.265 50 0 ADAARN CCn1ccc(C(C)=O)n1 2536625 167803932 /nfs/dbraw/zinc/80/39/32/167803932.db2.gz UZGPIUGGVSKCAM-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 ADAARN CCn1cccc1C(=O)OC 39057689 167804950 /nfs/dbraw/zinc/80/49/50/167804950.db2.gz IQRUFASPNJPYGF-UHFFFAOYSA-N 0 0 153.181 1.295 50 0 in-vitro ADAARN CCn1ccnc1C 32151032 167805241 /nfs/dbraw/zinc/80/52/41/167805241.db2.gz NYYVCPHBKQYINK-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 ADAARN CCn1cccc1C=O 8728204 167805763 /nfs/dbraw/zinc/80/57/63/167805763.db2.gz DVLGEHCERRWDIX-UHFFFAOYSA-N 0 0 123.155 1.321 50 0 endogenous,in-man ADAARN CCn1cnc2ncccc21 24409643 167806463 /nfs/dbraw/zinc/80/64/63/167806463.db2.gz IDQBZQRENYYJCR-UHFFFAOYSA-N 0 0 147.181 1.451 50 0 ADAARN CCn1cnc2sccc2c1=O 40011881 167807789 /nfs/dbraw/zinc/80/77/89/167807789.db2.gz XFGVQIKFFZNORQ-UHFFFAOYSA-N 0 0 180.232 1.478 50 0 ADAARN CCn1ccsc1=N 100161555 167808064 /nfs/dbraw/zinc/80/80/64/167808064.db2.gz WGSPVEOWMQSMMN-UHFFFAOYSA-N 0 0 128.200 1.049 50 0 ADAARN CCn1nc(C=O)c2ccccc21 95883324 167808436 /nfs/dbraw/zinc/80/84/36/167808436.db2.gz BBXKKUZTAGQDHL-UHFFFAOYSA-N 0 0 174.203 1.869 50 0 in-vitro ADAARN CCn1ncc(-c2cc[nH]n2)c1C 4243624 167808707 /nfs/dbraw/zinc/80/87/07/167808707.db2.gz YHZCJQVFEHJCDS-UHFFFAOYSA-N 0 0 176.223 1.602 50 0 ADAARN CCn1nc(C)c(CC(=O)OC)c1C 26546233 167808710 /nfs/dbraw/zinc/80/87/10/167808710.db2.gz IDKCAZDMSUSXAQ-UHFFFAOYSA-N 0 0 196.250 1.235 50 0 in-vitro ADAARN CCn1nc(N)c(Cl)c1C 2537817 167808906 /nfs/dbraw/zinc/80/89/06/167808906.db2.gz WCXBFRHKJXLXFD-UHFFFAOYSA-N 0 0 159.620 1.447 50 0 ADAARN CCn1nc(C2CC2)cc1N 12398045 167808915 /nfs/dbraw/zinc/80/89/15/167808915.db2.gz BLOWQNCPKAFDCL-UHFFFAOYSA-N 0 0 151.213 1.363 50 0 ADAARN CCn1nc(C)c(C=O)c1Cl 41043596 167808957 /nfs/dbraw/zinc/80/89/57/167808957.db2.gz WOBFEYGBZLDDBX-UHFFFAOYSA-N 0 0 172.615 1.677 50 0 ADAARN CCn1ncc(Cl)c1C 34925005 167809053 /nfs/dbraw/zinc/80/90/53/167809053.db2.gz XFMRMLYGHCJLNT-UHFFFAOYSA-N 0 0 144.605 1.865 50 0 ADAARN CCn1nc(C)cc1C=O 72209917 167809304 /nfs/dbraw/zinc/80/93/04/167809304.db2.gz VFSBZDSWCXYERK-UHFFFAOYSA-N 0 0 138.170 1.024 50 0 ADAARN CCn1ncc(C(C)=O)c1C 2390440 167809465 /nfs/dbraw/zinc/80/94/65/167809465.db2.gz MHPHHJNFNUVBJI-UHFFFAOYSA-N 0 0 152.197 1.414 50 0 in-vitro ADAARN CCn1ncc(Cl)c1C(C)=O 2536690 167809479 /nfs/dbraw/zinc/80/94/79/167809479.db2.gz NLIAINWZJPCSGT-UHFFFAOYSA-N 0 0 172.615 1.759 50 0 ADAARN CCn1nc(C)c(CO)c1C 4290894 167809559 /nfs/dbraw/zinc/80/95/59/167809559.db2.gz XPPKFYUMRUIGNX-UHFFFAOYSA-N 0 0 154.213 1.012 50 0 in-vitro ADAARN CCn1nc(N)c2ccccc21 19092586 167809621 /nfs/dbraw/zinc/80/96/21/167809621.db2.gz NIWQOSLMYFEMKX-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN CCn1ncc(Cl)c(Cl)c1=O 39500 167809823 /nfs/dbraw/zinc/80/98/23/167809823.db2.gz HUBYCKLNOVDZDN-UHFFFAOYSA-N 0 0 193.033 1.570 50 0 ADAARN CCn1nc(C)c(C=O)c1C 2578423 167810182 /nfs/dbraw/zinc/81/01/82/167810182.db2.gz NDKOKWXOWTVYJR-UHFFFAOYSA-N 0 0 152.197 1.332 50 0 in-vitro ADAARN CN(C(=O)C(F)(F)F)[Si](C)(C)C 169743123 167813798 /nfs/dbraw/zinc/81/37/98/167813798.db2.gz MSPCIZMDDUQPGJ-UHFFFAOYSA-N 0 0 199.248 1.842 50 0 in-vitro ADAARN CN(C(=O)OC(C)(C)C)C1CC(=O)C1 257858070 167815335 /nfs/dbraw/zinc/81/53/35/167815335.db2.gz NZOCATWNHWABFY-UHFFFAOYSA-N 0 0 199.250 1.585 50 0 ADAARN CN(C(N)=S)C1CCCCC1 19089020 167817727 /nfs/dbraw/zinc/81/77/27/167817727.db2.gz DRWVZPTVSGKMCK-UHFFFAOYSA-N 0 0 172.297 1.495 50 0 ADAARN CN(C(N)=O)c1ccccc1 5699163 167817822 /nfs/dbraw/zinc/81/78/22/167817822.db2.gz SKAADKSETAYKGL-UHFFFAOYSA-N 0 0 150.181 1.202 50 0 in-vitro ADAARN CN(C)/C=C1\OC(=O)c2ccccc21 52508669 167819851 /nfs/dbraw/zinc/81/98/51/167819851.db2.gz AQPBMBBBVBDTAP-YFHOEESVSA-N 0 0 189.214 1.717 50 0 ADAARN CN(C)C(=O)CCc1ccccc1F 222741622 167821145 /nfs/dbraw/zinc/82/11/45/167821145.db2.gz RZIZYCALMRJHNP-UHFFFAOYSA-N 0 0 195.237 1.847 50 0 ADAARN CN(C)C(=O)CNc1ccccc1 3634729 167821504 /nfs/dbraw/zinc/82/15/04/167821504.db2.gz MLCBUWNEWJFXJX-UHFFFAOYSA-N 0 0 178.235 1.187 50 0 in-vitro ADAARN CN(C)C(=O)Cc1ccccc1 4599135 167821560 /nfs/dbraw/zinc/82/15/60/167821560.db2.gz FHVMATOIMUHQRC-UHFFFAOYSA-N 0 0 163.220 1.317 50 0 in-vitro ADAARN CN(C)C(=O)CCc1ccccc1O 12895713 167822013 /nfs/dbraw/zinc/82/20/13/167822013.db2.gz JBOVZIHILNPTMA-UHFFFAOYSA-N 0 0 193.246 1.413 50 0 ADAARN CN(C)C(=O)COc1ccccc1 5912360 167822215 /nfs/dbraw/zinc/82/22/15/167822215.db2.gz WCDFAJWLZDYRRF-UHFFFAOYSA-N 0 0 179.219 1.154 50 0 ADAARN CN(C)C(=O)CCc1ccccc1 2020468 167822327 /nfs/dbraw/zinc/82/23/27/167822327.db2.gz FDBVFKPSUNQAHK-UHFFFAOYSA-N 0 0 177.247 1.707 50 0 ADAARN CN(C)C(=O)CCc1cccc(N)c1 20221043 167822625 /nfs/dbraw/zinc/82/26/25/167822625.db2.gz OQDPTRNSTPXVDD-UHFFFAOYSA-N 0 0 192.262 1.290 50 0 in-vitro ADAARN CN(C)C(=O)Cc1ccc(Cl)cc1 6176776 167822703 /nfs/dbraw/zinc/82/27/03/167822703.db2.gz IZCPIOVDJCYPIH-UHFFFAOYSA-N 0 0 197.665 1.971 50 0 ADAARN CN(C)C(=O)Cc1cccs1 5668113 167823098 /nfs/dbraw/zinc/82/30/98/167823098.db2.gz CKTILVWXYOJYAP-UHFFFAOYSA-N 0 0 169.249 1.379 50 0 ADAARN CN(C)C(=O)CCc1ccco1 32820076 167823188 /nfs/dbraw/zinc/82/31/88/167823188.db2.gz GWGRNXCQOGUIOU-UHFFFAOYSA-N 0 0 167.208 1.300 50 0 ADAARN CN(C)C(=O)CCc1ccc(F)cc1 58299977 167823314 /nfs/dbraw/zinc/82/33/14/167823314.db2.gz QZJCYVZERUXXFV-UHFFFAOYSA-N 0 0 195.237 1.847 50 0 ADAARN CN(C)C(=O)N1Cc2ccccc2C1 82275922 167823760 /nfs/dbraw/zinc/82/37/60/167823760.db2.gz OVQGVXCUECPRGI-UHFFFAOYSA-N 0 0 190.246 1.684 50 0 ADAARN CN(C)C(=O)Nc1cccc(N)c1 5140409 167824273 /nfs/dbraw/zinc/82/42/73/167824273.db2.gz MZCIMHCGCFGWJS-UHFFFAOYSA-N 0 0 179.223 1.362 50 0 in-vitro ADAARN CN(C)C(=O)Nc1ccc(F)cc1 395194 167824729 /nfs/dbraw/zinc/82/47/29/167824729.db2.gz GNIZUUCYAIPGKZ-UHFFFAOYSA-N 0 0 182.198 1.919 50 0 ADAARN CN(C)C(=O)Nc1ccc(O)cc1 7348668 167824981 /nfs/dbraw/zinc/82/49/81/167824981.db2.gz FYUNLALTDJKUHL-UHFFFAOYSA-N 0 0 180.207 1.486 50 0 ADAARN CN(C)C(=O)NCCc1ccccc1 5508867 167825048 /nfs/dbraw/zinc/82/50/48/167825048.db2.gz UTVNIVWWOUWLSK-UHFFFAOYSA-N 0 0 192.262 1.500 50 0 ADAARN CN(C)C(=O)OCc1ccccc1 39350443 167825768 /nfs/dbraw/zinc/82/57/68/167825768.db2.gz RSQKOKVVSFQCQZ-UHFFFAOYSA-N 0 0 179.219 1.885 50 0 ADAARN CN(C)C(=O)c1cc(F)ccc1F 70224449 167826023 /nfs/dbraw/zinc/82/60/23/167826023.db2.gz NXAWVBGIJXEVNM-UHFFFAOYSA-N 0 0 185.173 1.667 50 0 ADAARN CN(C)C(=O)[C@@H]1CC=CCC1 32820080 167826093 /nfs/dbraw/zinc/82/60/93/167826093.db2.gz GSXCZWUSNQLUJZ-MRVPVSSYSA-N 0 0 153.225 1.431 50 0 ADAARN CN(C)C(=O)Oc1ccccc1C=O 58836578 167826132 /nfs/dbraw/zinc/82/61/32/167826132.db2.gz UVKUOTCZDTXWRK-UHFFFAOYSA-N 0 0 193.202 1.560 50 0 ADAARN CN(C)C(=O)Nc1ccccc1F 5508881 167826507 /nfs/dbraw/zinc/82/65/07/167826507.db2.gz MRUQAYIGUYSMCJ-UHFFFAOYSA-N 0 0 182.198 1.919 50 0 ADAARN CN(C)C(=O)Nc1ccccc1N 32625227 167826617 /nfs/dbraw/zinc/82/66/17/167826617.db2.gz FMJWZVDDPGQGTH-UHFFFAOYSA-N 0 0 179.223 1.362 50 0 in-vitro ADAARN CN(C)C(=O)[C@H](F)c1ccccc1 339043 167827125 /nfs/dbraw/zinc/82/71/25/167827125.db2.gz WEIAJPQKIYHLGQ-SECBINFHSA-N 0 0 181.210 1.785 50 0 ADAARN CN(C)C(=O)Nc1cccc(O)c1 4279599 167827179 /nfs/dbraw/zinc/82/71/79/167827179.db2.gz HQSQPMWCWCOTBH-UHFFFAOYSA-N 0 0 180.207 1.486 50 0 ADAARN CN(C)C(=O)c1ccccc1 156874 167827829 /nfs/dbraw/zinc/82/78/29/167827829.db2.gz IMNDHOCGZLYMRO-UHFFFAOYSA-N 0 0 149.193 1.388 50 0 ADAARN CN(C)C(=O)c1cccnc1Cl 13322887 167828089 /nfs/dbraw/zinc/82/80/89/167828089.db2.gz QNZRJGJNLOMEGJ-UHFFFAOYSA-N 0 0 184.626 1.437 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(Cl)c(N)c1 12481340 167828716 /nfs/dbraw/zinc/82/87/16/167828716.db2.gz NMXZBISDUNEGQP-UHFFFAOYSA-N 0 0 198.653 1.624 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(Cl)nc1 16576881 167828792 /nfs/dbraw/zinc/82/87/92/167828792.db2.gz BPMBBXCPGAFTCX-UHFFFAOYSA-N 0 0 184.626 1.437 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(F)c(F)c1 58283504 167829066 /nfs/dbraw/zinc/82/90/66/167829066.db2.gz YSAACRXKFKCEDA-UHFFFAOYSA-N 0 0 185.173 1.667 50 0 ADAARN CN(C)C(OC(C)(C)C)N(C)C 19324224 167829396 /nfs/dbraw/zinc/82/93/96/167829396.db2.gz HXRAMSFGUAOAJR-UHFFFAOYSA-N 0 0 174.288 1.208 50 0 ADAARN CN(C)C(=O)c1ccccc1F 5508937 167829476 /nfs/dbraw/zinc/82/94/76/167829476.db2.gz GEZAHTYEQSVVEH-UHFFFAOYSA-N 0 0 167.183 1.528 50 0 ADAARN C[NH+](C)CC1(C(=O)[O-])CCCCC1 49806004 167832531 /nfs/dbraw/zinc/83/25/31/167832531.db2.gz OBVIJTWRPXXDBW-UHFFFAOYSA-N 0 0 185.267 1.583 50 0 in-vitro ADAARN CN(C)CC(=O)c1ccccc1O 32194589 167833256 /nfs/dbraw/zinc/83/32/56/167833256.db2.gz MHWBYNOGVODENP-UHFFFAOYSA-N 0 0 179.219 1.137 50 0 ADAARN CN(C)P(=N)(N(C)C)N(C)C 4976460 167848267 /nfs/dbraw/zinc/84/82/67/167848267.db2.gz GKTNLYAAZKKMTQ-UHFFFAOYSA-N 0 0 178.220 1.196 50 0 ADAARN CN(C)c1cc(O)cc(N(C)C)c1 95774832 167854164 /nfs/dbraw/zinc/85/41/64/167854164.db2.gz VTBZONHGHSXYCH-UHFFFAOYSA-N 0 0 180.251 1.524 50 0 in-vitro ADAARN CN(C)c1ccc(CCO)cc1 388588 167856764 /nfs/dbraw/zinc/85/67/64/167856764.db2.gz CDTPAAZQBPSVGS-UHFFFAOYSA-N 0 0 165.236 1.287 50 0 ADAARN CN(C)c1ccc(C=O)cc1F 20079174 167856852 /nfs/dbraw/zinc/85/68/52/167856852.db2.gz FXAPINLZEXGHEZ-UHFFFAOYSA-N 0 0 167.183 1.704 50 0 in-vitro ADAARN CN(C)c1ccc(S(C)(=O)=O)cc1 4708716 167857047 /nfs/dbraw/zinc/85/70/47/167857047.db2.gz HRQDMLGFRSFYHZ-UHFFFAOYSA-N 0 0 199.275 1.156 50 0 ADAARN CN(C)c1cccc([Si](C)(C)C)n1 195847548 167858167 /nfs/dbraw/zinc/85/81/67/167858167.db2.gz DEXVHGVWBZHWQC-UHFFFAOYSA-N 0 0 194.354 1.693 50 0 ADAARN CN(C)c1ccnc(F)c1 21990753 167858341 /nfs/dbraw/zinc/85/83/41/167858341.db2.gz RQYHAAZITLGHLZ-UHFFFAOYSA-N 0 0 140.161 1.287 50 0 ADAARN CN(C)c1ccccc1O 5849678 167858543 /nfs/dbraw/zinc/85/85/43/167858543.db2.gz AUABZJZJXPSZCN-UHFFFAOYSA-N 0 0 137.182 1.458 50 0 in-vitro ADAARN CN(C)c1ccccc1 12358697 167858596 /nfs/dbraw/zinc/85/85/96/167858596.db2.gz JLTDJTHDQAWBAV-UHFFFAOYSA-N 0 0 121.183 1.753 50 0 endogenous,in-man ADAARN CN(C)c1ccnc(Cl)n1 1677570 167858676 /nfs/dbraw/zinc/85/86/76/167858676.db2.gz MTEQLYDOCFPCAX-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN CN(C)c1cccc2[nH]nc(N)c12 88189398 167859135 /nfs/dbraw/zinc/85/91/35/167859135.db2.gz LWBOVETVQCUAON-UHFFFAOYSA-N 0 0 176.223 1.211 50 0 ADAARN CN(C)c1ccc2nc(N)sc2c1 20133693 167859338 /nfs/dbraw/zinc/85/93/38/167859338.db2.gz DCUFLOLNQPJBDW-UHFFFAOYSA-N 0 0 193.275 1.945 50 0 in-vitro ADAARN CN(C)c1cnc(Cl)cn1 95628664 167859640 /nfs/dbraw/zinc/85/96/40/167859640.db2.gz LFUSMRMQLZUXEA-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN CN(C)c1ncccc1Cl 95761291 167860092 /nfs/dbraw/zinc/86/00/92/167860092.db2.gz SZXYDWPYZUCOSY-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 ADAARN CN(C)c1nsc(Cl)n1 34361496 167860946 /nfs/dbraw/zinc/86/09/46/167860946.db2.gz CUTXHPVVEVMARX-UHFFFAOYSA-N 0 0 163.633 1.258 50 0 in-vitro ADAARN CN(C)c1nccnc1Cl 42383890 167861139 /nfs/dbraw/zinc/86/11/39/167861139.db2.gz OYOQJUBQXIJGFR-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN CN(CCCCO)c1ccccc1 19091354 167875723 /nfs/dbraw/zinc/87/57/23/167875723.db2.gz KSIAUYAABCITOE-UHFFFAOYSA-N 0 0 179.263 1.895 50 0 in-vitro ADAARN CN(CCCO)C(=O)OC(C)(C)C 35645155 167875934 /nfs/dbraw/zinc/87/59/34/167875934.db2.gz GJGLBUZZTLPCOT-UHFFFAOYSA-N 0 0 189.255 1.236 50 0 in-vitro ADAARN CN(Cc1ccccc1)C(N)=O 19395662 167886434 /nfs/dbraw/zinc/88/64/34/167886434.db2.gz KDLKRQZILLTMDF-UHFFFAOYSA-N 0 0 164.208 1.197 50 0 in-vitro ADAARN CN(Cc1ccco1)C(=O)C1CC1 33028174 167887550 /nfs/dbraw/zinc/88/75/50/167887550.db2.gz USXZUWNCVCMLCJ-UHFFFAOYSA-N 0 0 179.219 1.648 50 0 ADAARN CN(Cc1cccnc1)C(=O)C1CC1 32967306 167889118 /nfs/dbraw/zinc/88/91/18/167889118.db2.gz YYDVZLNJWIISBF-UHFFFAOYSA-N 0 0 190.246 1.450 50 0 ADAARN CN(N)c1cccc(C(F)(F)F)n1 95215837 167890760 /nfs/dbraw/zinc/89/07/60/167890760.db2.gz UEBNTKBPGXPVIF-UHFFFAOYSA-N 0 0 191.156 1.410 50 0 ADAARN CN(N=O)c1nc2ccccc2n1C 3876511 167890840 /nfs/dbraw/zinc/89/08/40/167890840.db2.gz XJKOAWZNCDGQAO-UHFFFAOYSA-N 0 0 190.206 1.691 50 0 ADAARN CN(N=O)c1ccccc1 4352943 167892172 /nfs/dbraw/zinc/89/21/72/167892172.db2.gz MAXCWSIJKVASQC-UHFFFAOYSA-N 0 0 136.154 1.804 50 0 in-vitro ADAARN CN1C(=O)Cc2cc3occc3cc21 26522483 167895575 /nfs/dbraw/zinc/89/55/75/167895575.db2.gz NAAWMJRLCVUWDG-UHFFFAOYSA-N 0 0 187.198 1.952 50 0 in-vitro ADAARN CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O 100851350 167897049 /nfs/dbraw/zinc/89/70/49/167897049.db2.gz GDNNOARLJHGMPZ-RNFRBKRXSA-N 0 0 199.637 1.134 50 0 ADAARN CN1C(=O)O[C@H](c2ccccc2)C1=O 174458 167897152 /nfs/dbraw/zinc/89/71/52/167897152.db2.gz WMLVWVUSHAFTTA-MRVPVSSYSA-N 0 0 191.186 1.336 50 0 ADAARN CN1C(=O)[C@@]2(C)C=CC=C[C@]12C 45027740 167897239 /nfs/dbraw/zinc/89/72/39/167897239.db2.gz XOHPBTCFDIRFID-ZJUUUORDSA-N 0 0 163.220 1.349 50 0 ADAARN CN1C(=O)OC2(CCCCC2)[C@@]1(C)O 53292 167897449 /nfs/dbraw/zinc/89/74/49/167897449.db2.gz GNXJZSAWIVCOAU-SECBINFHSA-N 0 0 199.250 1.480 50 0 ADAARN CN1C(=S)SC(=O)C1(C)C 71774047 167897455 /nfs/dbraw/zinc/89/74/55/167897455.db2.gz BZWITVIVUPRLQG-UHFFFAOYSA-N 0 0 175.278 1.255 50 0 ADAARN CN1C(=O)[C@]2(C)C=CC=C[C@]12C 45027739 167897734 /nfs/dbraw/zinc/89/77/34/167897734.db2.gz XOHPBTCFDIRFID-UWVGGRQHSA-N 0 0 163.220 1.349 50 0 ADAARN CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O 100851343 167898134 /nfs/dbraw/zinc/89/81/34/167898134.db2.gz GDNNOARLJHGMPZ-RQJHMYQMSA-N 0 0 199.637 1.134 50 0 ADAARN CN1C(=O)O[C@@H](c2ccccc2)C1=O 174459 167898332 /nfs/dbraw/zinc/89/83/32/167898332.db2.gz WMLVWVUSHAFTTA-QMMMGPOBSA-N 0 0 191.186 1.336 50 0 ADAARN CN1CCCNc2ccccc21 22063731 167905410 /nfs/dbraw/zinc/90/54/10/167905410.db2.gz QTUHHZFSIDSGRC-UHFFFAOYSA-N 0 0 162.236 1.938 50 0 in-vitro ADAARN C[N@@H+]1CCC[C@H](C(C)(C)C(=O)[O-])C1 115111731 167909460 /nfs/dbraw/zinc/90/94/60/167909460.db2.gz BCFRGOUORUEDAJ-QMMMGPOBSA-N 0 0 185.267 1.439 50 0 in-vitro ADAARN CN1CCN(C(=O)CC(C)(C)C)CC1 32873690 167911470 /nfs/dbraw/zinc/91/14/70/167911470.db2.gz BSVRYTQZHUCFKV-UHFFFAOYSA-N 0 0 198.310 1.197 50 0 ADAARN CN1CCSc2sccc2C1=O 5913848 167922726 /nfs/dbraw/zinc/92/27/26/167922726.db2.gz ISOXTERRCLJWJN-UHFFFAOYSA-N 0 0 199.300 1.926 50 0 ADAARN CN1CCc2ccc(N)cc21 19779377 167937853 /nfs/dbraw/zinc/93/78/53/167937853.db2.gz ZWXDYSNVJMNJQS-UHFFFAOYSA-N 0 0 148.209 1.261 50 0 in-vitro ADAARN CN1C[C@@H](c2cccc(O)c2)OC1=O 22061074 167941399 /nfs/dbraw/zinc/94/13/99/167941399.db2.gz JMKOBHGSFGXCHJ-VIFPVBQESA-N 0 0 193.202 1.515 50 0 in-vitro ADAARN CN1C[C@H](c2ccccc2)OC1=O 286590 167942884 /nfs/dbraw/zinc/94/28/84/167942884.db2.gz MTEQJQQIAAAKRU-SECBINFHSA-N 0 0 177.203 1.810 50 0 ADAARN CN1Cc2ccccc2NC1=O 4975882 167944076 /nfs/dbraw/zinc/94/40/76/167944076.db2.gz GINUUQLRYXHAPB-UHFFFAOYSA-N 0 0 162.192 1.664 50 0 in-vitro ADAARN CN1Cc2cc(N)ccc2NC1=O 95883577 167944427 /nfs/dbraw/zinc/94/44/27/167944427.db2.gz XNVUYRIVTQPUMZ-UHFFFAOYSA-N 0 0 177.207 1.246 50 0 in-vitro ADAARN CN1NC2(CCCCCC2)NC1=S 508261 167946282 /nfs/dbraw/zinc/94/62/82/167946282.db2.gz MNWOZFQMBRRSOV-UHFFFAOYSA-N 0 0 199.323 1.361 50 0 ADAARN CN1c2ccccc2[C@@H](O)C1(C)C 71773212 167946760 /nfs/dbraw/zinc/94/67/60/167946760.db2.gz FVRJTKGEULCVLR-SNVBAGLBSA-N 0 0 177.247 1.948 50 0 ADAARN CN=[S@@](C)(=O)c1cccc(N)c1 201188919 167948438 /nfs/dbraw/zinc/94/84/38/167948438.db2.gz XYYFPHNGTYRUHL-LBPRGKRZSA-N 0 0 184.264 1.355 50 0 ADAARN CN=[S@@](C)(=O)c1ccccc1 12341540 167948528 /nfs/dbraw/zinc/94/85/28/167948528.db2.gz OQWUXWSLVBGOIX-NSHDSACASA-N 0 0 169.249 1.773 50 0 ADAARN CNC(=O)/C=C/c1cccc(F)c1 65610752 167949279 /nfs/dbraw/zinc/94/92/79/167949279.db2.gz VMIMHWDTYLKEMD-AATRIKPKSA-N 0 0 179.194 1.585 50 0 ADAARN CNC(=O)C1C2CC3CC(C2)CC1C3 65590632 167949309 /nfs/dbraw/zinc/94/93/09/167949309.db2.gz FTFTZFQLHJELLW-UHFFFAOYSA-N 0 0 193.290 1.805 50 0 ADAARN CNC(=O)C1=Cc2ccccc2OC1 32899953 167949318 /nfs/dbraw/zinc/94/93/18/167949318.db2.gz HSQQUAVAWPIBJG-UHFFFAOYSA-N 0 0 189.214 1.208 50 0 ADAARN CNC(=O)C1(c2ccccc2F)CC1 64554890 167949453 /nfs/dbraw/zinc/94/94/53/167949453.db2.gz BGOQNHMNSJREBZ-UHFFFAOYSA-N 0 0 193.221 1.603 50 0 ADAARN CNC(=O)/C=C/c1csc(C)n1 65612187 167949637 /nfs/dbraw/zinc/94/96/37/167949637.db2.gz PIMUKJZDBOLKQQ-ONEGZZNKSA-N 0 0 182.248 1.211 50 0 ADAARN CNC(=O)/C=C/c1cccc(OC)c1 16891047 167949914 /nfs/dbraw/zinc/94/99/14/167949914.db2.gz XMDBEWGCAKIJGN-VOTSOKGWSA-N 0 0 191.230 1.454 50 0 ADAARN CNC(=O)C1CCC(F)(F)CC1 127101056 167949920 /nfs/dbraw/zinc/94/99/20/167949920.db2.gz ZJXVGZXFSQHHDV-UHFFFAOYSA-N 0 0 177.194 1.558 50 0 ADAARN CNC(=O)C12CC3CC(CC(C3)C1)C2 4743446 167949928 /nfs/dbraw/zinc/94/99/28/167949928.db2.gz UMLLRLQOVCOLAJ-UHFFFAOYSA-N 0 0 193.290 1.949 50 0 ADAARN CNC(=O)/C=C/c1ccc(C)cc1 582603 167950243 /nfs/dbraw/zinc/95/02/43/167950243.db2.gz IHKAXKHYYPDPML-BQYQJAHWSA-N 0 0 175.231 1.754 50 0 ADAARN CNC(=O)CCCOc1ccccc1 48333729 167951210 /nfs/dbraw/zinc/95/12/10/167951210.db2.gz DQIXANMECBHRFP-UHFFFAOYSA-N 0 0 193.246 1.592 50 0 ADAARN CNC(=O)CCc1ccccc1O 32901458 167952258 /nfs/dbraw/zinc/95/22/58/167952258.db2.gz IZIWLZQZGJFVSX-UHFFFAOYSA-N 0 0 179.219 1.071 50 0 ADAARN CNC(=O)COc1ccc(C)cc1C 577633 167957267 /nfs/dbraw/zinc/95/72/67/167957267.db2.gz SLLZXYBZYDFWHE-UHFFFAOYSA-N 0 0 193.246 1.428 50 0 ADAARN CNC(=O)COc1ccc(Cl)cc1 12976531 167957363 /nfs/dbraw/zinc/95/73/63/167957363.db2.gz RALYRYVNLFJRDT-UHFFFAOYSA-N 0 0 199.637 1.465 50 0 ADAARN CNC(=O)COc1cccc(C)c1C 4723528 167957901 /nfs/dbraw/zinc/95/79/01/167957901.db2.gz ZOBKWFOIEBRENJ-UHFFFAOYSA-N 0 0 193.246 1.428 50 0 ADAARN CNC(=O)CNc1cccc(C)c1 20034717 167958537 /nfs/dbraw/zinc/95/85/37/167958537.db2.gz GVCXSUKMCZZMLN-UHFFFAOYSA-N 0 0 178.235 1.153 50 0 ADAARN CNC(=O)COc1ccc(C)c(C)c1 14401832 167958642 /nfs/dbraw/zinc/95/86/42/167958642.db2.gz NZMXVXSZELICGU-UHFFFAOYSA-N 0 0 193.246 1.428 50 0 ADAARN CNC(=O)CSC1CCCC1 32910029 167958787 /nfs/dbraw/zinc/95/87/87/167958787.db2.gz AGOOAVHRXSKPHS-UHFFFAOYSA-N 0 0 173.281 1.408 50 0 ADAARN CNC(=O)C[C@@H](C)c1ccccc1 1457049 167958924 /nfs/dbraw/zinc/95/89/24/167958924.db2.gz SPSRNBYKWRFJRB-SECBINFHSA-N 0 0 177.247 1.926 50 0 ADAARN CNC(=O)Cc1ccc2c(c1)CCC2 32675617 167959557 /nfs/dbraw/zinc/95/95/57/167959557.db2.gz IOICGRHCKIXOGZ-UHFFFAOYSA-N 0 0 189.258 1.464 50 0 ADAARN CNC(=O)Cc1ccccc1Cl 60233898 167959935 /nfs/dbraw/zinc/95/99/35/167959935.db2.gz FJVUQHBJXQNKHS-UHFFFAOYSA-N 0 0 183.638 1.629 50 0 in-vitro ADAARN CNC(=O)N(C)c1cccc(N)c1 98210057 167959959 /nfs/dbraw/zinc/95/99/59/167959959.db2.gz ITZKYZXZGIOJMY-UHFFFAOYSA-N 0 0 179.223 1.044 50 0 in-vitro ADAARN CNC(=O)Cc1ccccc1C 20418449 167960469 /nfs/dbraw/zinc/96/04/69/167960469.db2.gz SPPQKSSJXFFPLY-UHFFFAOYSA-N 0 0 163.220 1.284 50 0 ADAARN CNC(=O)NCCc1ccc(F)cc1 9875424 167963670 /nfs/dbraw/zinc/96/36/70/167963670.db2.gz CLVKPXASZSMKML-UHFFFAOYSA-N 0 0 196.225 1.297 50 0 ADAARN CNC(=O)NCc1ccccc1Cl 9875469 167964512 /nfs/dbraw/zinc/96/45/12/167964512.db2.gz NJYSFYSJTHLLKP-UHFFFAOYSA-N 0 0 198.653 1.769 50 0 ADAARN CNC(=O)NCc1ccccc1F 135847739 167964633 /nfs/dbraw/zinc/96/46/33/167964633.db2.gz KOKVZWHLHAGTFV-UHFFFAOYSA-N 0 0 182.198 1.255 50 0 ADAARN CNC(=O)NCc1ccccc1OC 9875435 167964890 /nfs/dbraw/zinc/96/48/90/167964890.db2.gz VMAPVANBNUXVIM-UHFFFAOYSA-N 0 0 194.234 1.124 50 0 ADAARN CNC(=O)Oc1cccc(O)c1 5996181 167965391 /nfs/dbraw/zinc/96/53/91/167965391.db2.gz CZNVCWZCRNGTOQ-UHFFFAOYSA-N 0 0 167.164 1.110 50 0 in-vitro ADAARN CNC(=O)Nc1ncccc1C 9875588 167965442 /nfs/dbraw/zinc/96/54/42/167965442.db2.gz SCOHKAYIHKSJHW-UHFFFAOYSA-N 0 0 165.196 1.141 50 0 ADAARN CNC(=O)Nc1cccc(OC)c1 396716 167965503 /nfs/dbraw/zinc/96/55/03/167965503.db2.gz VWGWVAZNHXLHLG-UHFFFAOYSA-N 0 0 180.207 1.447 50 0 ADAARN CNC(=O)Nc1cc(N)ccc1F 125102493 167965513 /nfs/dbraw/zinc/96/55/13/167965513.db2.gz OTAJRESAGDFPLW-UHFFFAOYSA-N 0 0 183.186 1.159 50 0 in-vitro ADAARN CNC(=O)N[C@H]1CCc2ccccc21 1733362 167965530 /nfs/dbraw/zinc/96/55/30/167965530.db2.gz YYPMQHGCNDHBLF-JTQLQIEISA-N 0 0 190.246 1.603 50 0 ADAARN CNC(=O)Oc1ccc(C(C)=O)cc1 1768827 167965602 /nfs/dbraw/zinc/96/56/02/167965602.db2.gz RLEQDIMSXBUMLQ-UHFFFAOYSA-N 0 0 193.202 1.607 50 0 ADAARN CNC(=O)Nc1ccccc1F 39688 167965625 /nfs/dbraw/zinc/96/56/25/167965625.db2.gz KCHHKGGVOQEHPF-UHFFFAOYSA-N 0 0 168.171 1.577 50 0 ADAARN CNC(=O)OCc1ccccc1 72203604 167965809 /nfs/dbraw/zinc/96/58/09/167965809.db2.gz QMDPEBMTDBSGAE-UHFFFAOYSA-N 0 0 165.192 1.543 50 0 ADAARN CNC(=O)Nc1ccc(O)cc1 1601880 167965830 /nfs/dbraw/zinc/96/58/30/167965830.db2.gz FREZYOGUJGWALW-UHFFFAOYSA-N 0 0 166.180 1.144 50 0 ADAARN CNC(=O)Nc1ccccc1 395001 167965893 /nfs/dbraw/zinc/96/58/93/167965893.db2.gz SQBHGDSDVWCPHN-UHFFFAOYSA-N 0 0 150.181 1.438 50 0 in-vitro ADAARN CNC(=O)Nc1ccc(C)cc1 396642 167966155 /nfs/dbraw/zinc/96/61/55/167966155.db2.gz SMMVPWIJFDOZON-UHFFFAOYSA-N 0 0 164.208 1.746 50 0 ADAARN CNC(=O)Nc1cc(C(C)(C)C)on1 5355258 167966277 /nfs/dbraw/zinc/96/62/77/167966277.db2.gz GUGLRTKPJBGNAF-UHFFFAOYSA-N 0 0 197.238 1.723 50 0 ADAARN CNC(=O)Nc1ccccc1OC 396468 167966403 /nfs/dbraw/zinc/96/64/03/167966403.db2.gz UCQJQWYYLHSIPY-UHFFFAOYSA-N 0 0 180.207 1.447 50 0 ADAARN CNC(=O)OCc1ccc(OC)cc1 2381616 167966511 /nfs/dbraw/zinc/96/65/11/167966511.db2.gz FHRWDOGVEBISMI-UHFFFAOYSA-N 0 0 195.218 1.551 50 0 ADAARN CNC(=O)[C@@H](C)Oc1ccc(C)cc1 6426862 167967012 /nfs/dbraw/zinc/96/70/12/167967012.db2.gz KWISEIIJKPKDNK-SECBINFHSA-N 0 0 193.246 1.508 50 0 ADAARN CNC(=O)Oc1ccccc1 1716719 167967350 /nfs/dbraw/zinc/96/73/50/167967350.db2.gz SCWKRWCUMCMVPW-UHFFFAOYSA-N 0 0 151.165 1.405 50 0 in-vitro ADAARN CNC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 32895743 167969542 /nfs/dbraw/zinc/96/95/42/167969542.db2.gz HPPRKSNOFDWCIP-BDAKNGLRSA-N 0 0 181.279 1.971 50 0 ADAARN CNC(=O)[C@@H]1C[C@@H]1c1ccccc1 34529162 167970151 /nfs/dbraw/zinc/97/01/51/167970151.db2.gz XVWVXYDOVFHJSI-NXEZZACHSA-N 0 0 175.231 1.536 50 0 ADAARN CNC(=O)[C@@H]1C[C@H]1c1ccccc1 34529164 167970389 /nfs/dbraw/zinc/97/03/89/167970389.db2.gz XVWVXYDOVFHJSI-VHSXEESVSA-N 0 0 175.231 1.536 50 0 ADAARN CNC(=O)[C@H](C)SC1CCCC1 39982332 167971632 /nfs/dbraw/zinc/97/16/32/167971632.db2.gz SVTAPFAXUCZPAY-ZETCQYMHSA-N 0 0 187.308 1.797 50 0 ADAARN CNC(=O)[C@H](C)Oc1ccccc1C 33445209 167972187 /nfs/dbraw/zinc/97/21/87/167972187.db2.gz OKDJTZNAMBAFIX-VIFPVBQESA-N 0 0 193.246 1.508 50 0 ADAARN CNC(=O)[C@H](C)Oc1ccc(C)cc1 6426857 167972356 /nfs/dbraw/zinc/97/23/56/167972356.db2.gz KWISEIIJKPKDNK-VIFPVBQESA-N 0 0 193.246 1.508 50 0 ADAARN CNC(=O)[C@H](C)Oc1cccc(C)c1 33750738 167972794 /nfs/dbraw/zinc/97/27/94/167972794.db2.gz OOFHHXGMWFJEIF-VIFPVBQESA-N 0 0 193.246 1.508 50 0 ADAARN CNC(=O)c1cc(F)ccc1F 19074900 167973671 /nfs/dbraw/zinc/97/36/71/167973671.db2.gz LTSINLWTDSSZCQ-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 in-vitro ADAARN CNC(=O)[C@H]1CCc2ccccc21 34373652 167974024 /nfs/dbraw/zinc/97/40/24/167974024.db2.gz OWYLXPLVEIGDSL-JTQLQIEISA-N 0 0 175.231 1.462 50 0 ADAARN CNC(=O)c1cc(C)oc1C 32719953 167974329 /nfs/dbraw/zinc/97/43/29/167974329.db2.gz LKKSEOMQDUYCPU-UHFFFAOYSA-N 0 0 153.181 1.256 50 0 ADAARN CNC(=O)c1c(N)sc2c1CCC2 100102704 167974466 /nfs/dbraw/zinc/97/44/66/167974466.db2.gz RQJPAUVICSRWMC-UHFFFAOYSA-N 0 0 196.275 1.179 50 0 in-vitro ADAARN CNC(=O)c1cc(N)ccc1Cl 8732436 167974569 /nfs/dbraw/zinc/97/45/69/167974569.db2.gz WDZISULUDCXQAQ-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 in-vitro ADAARN CNC(=O)c1cc(C)cc(C)c1 496680 167974664 /nfs/dbraw/zinc/97/46/64/167974664.db2.gz OUVOUFRXCCSSDT-UHFFFAOYSA-N 0 0 163.220 1.663 50 0 ADAARN CNC(=O)c1cc(Cl)ccn1 1389101 167974719 /nfs/dbraw/zinc/97/47/19/167974719.db2.gz BGVBBMZMEKXUTR-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 in-vitro ADAARN CNC(=O)c1c[nH]c2ccccc12 35134621 167974744 /nfs/dbraw/zinc/97/47/44/167974744.db2.gz RUXBERIDJONIJM-UHFFFAOYSA-N 0 0 174.203 1.528 50 0 in-vitro ADAARN CNC(=O)c1ccc(C)s1 33026351 167975018 /nfs/dbraw/zinc/97/50/18/167975018.db2.gz IRQHNGANIBSJJJ-UHFFFAOYSA-N 0 0 155.222 1.416 50 0 ADAARN CNC(=O)c1ccc(OC)c(Cl)c1 72437742 167975067 /nfs/dbraw/zinc/97/50/67/167975067.db2.gz YDXSXTGSJRRTJW-UHFFFAOYSA-N 0 0 199.637 1.708 50 0 ADAARN CNC(=O)c1ccc(NC(C)=O)cc1 5378366 167975175 /nfs/dbraw/zinc/97/51/75/167975175.db2.gz WMIZQOUEINYARL-UHFFFAOYSA-N 0 0 192.218 1.005 50 0 ADAARN CNC(=O)c1ccc2c(c1)CCCC2 32747762 167975258 /nfs/dbraw/zinc/97/52/58/167975258.db2.gz WXXOMMJEVFHDNH-UHFFFAOYSA-N 0 0 189.258 1.925 50 0 ADAARN CNC(=O)c1ccc(C)c(F)c1 32815003 167975433 /nfs/dbraw/zinc/97/54/33/167975433.db2.gz GXYKESMXHVNYNW-UHFFFAOYSA-N 0 0 167.183 1.494 50 0 ADAARN CNC(=O)c1cc2c(s1)CCCC2 65502393 167975447 /nfs/dbraw/zinc/97/54/47/167975447.db2.gz DBKDIHMAVGELBW-UHFFFAOYSA-N 0 0 195.287 1.987 50 0 ADAARN CNC(=O)c1ccc(OC)c(OC)c1 384400 167975538 /nfs/dbraw/zinc/97/55/38/167975538.db2.gz GFQRPXMWTUUBTN-UHFFFAOYSA-N 0 0 195.218 1.063 50 0 biogenic,in-vitro ADAARN CNC(=O)c1cc(OC)cc(OC)c1 306812 167975664 /nfs/dbraw/zinc/97/56/64/167975664.db2.gz DKJXCQKLQVJMDY-UHFFFAOYSA-N 0 0 195.218 1.063 50 0 ADAARN CNC(=O)c1ccc(N)c(Cl)c1 70559624 167975769 /nfs/dbraw/zinc/97/57/69/167975769.db2.gz OMKUCXZFXYVYJX-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 ADAARN CNC(=O)c1ccccc1F 3310280 167975781 /nfs/dbraw/zinc/97/57/81/167975781.db2.gz NAGFMACWWJYORB-UHFFFAOYSA-N 0 0 153.156 1.185 50 0 ADAARN CNC(=O)c1cc2cc(N)ccc2[nH]1 62834058 167975786 /nfs/dbraw/zinc/97/57/86/167975786.db2.gz FJJRTVQAUFDMRH-UHFFFAOYSA-N 0 0 189.218 1.110 50 0 in-vitro ADAARN CNC(=O)c1cccc(Cl)c1 5510468 167976250 /nfs/dbraw/zinc/97/62/50/167976250.db2.gz WJJLGPQRUCWHKZ-UHFFFAOYSA-N 0 0 169.611 1.700 50 0 ADAARN CNC(=O)c1cccc2cc[nH]c12 76189815 167976300 /nfs/dbraw/zinc/97/63/00/167976300.db2.gz OKVUYVXDTGOYRU-UHFFFAOYSA-N 0 0 174.203 1.528 50 0 in-vitro ADAARN CNC(=O)c1ccc(N(C)C)cc1 33026356 167976306 /nfs/dbraw/zinc/97/63/06/167976306.db2.gz QQPUEBMQJFPSFL-UHFFFAOYSA-N 0 0 178.235 1.112 50 0 ADAARN CNC(=O)c1ccc(Cl)cc1O 19837280 167976429 /nfs/dbraw/zinc/97/64/29/167976429.db2.gz VKNWWGNSQVVVAK-UHFFFAOYSA-N 0 0 185.610 1.405 50 0 ADAARN CNC(=O)c1ccc(F)c(F)c1 16649315 167976521 /nfs/dbraw/zinc/97/65/21/167976521.db2.gz HQBRGWPNIBPNHR-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 ADAARN CNC(=O)c1cccc(N(C)C)c1 33026353 167976539 /nfs/dbraw/zinc/97/65/39/167976539.db2.gz WGQJWLOSLGAFHD-UHFFFAOYSA-N 0 0 178.235 1.112 50 0 ADAARN CNC(=O)c1ccc(OC)cc1 336924 167976546 /nfs/dbraw/zinc/97/65/46/167976546.db2.gz SIOAPROKUUGJAQ-UHFFFAOYSA-N 0 0 165.192 1.055 50 0 in-vitro ADAARN CNC(=O)c1cc2c(s1)CCC2 32719955 167976596 /nfs/dbraw/zinc/97/65/96/167976596.db2.gz SCDATVICTITIKO-UHFFFAOYSA-N 0 0 181.260 1.596 50 0 ADAARN CNC(=O)c1ccc(SC)cc1 399050 167976631 /nfs/dbraw/zinc/97/66/31/167976631.db2.gz UTWKXHLTRDUFAC-UHFFFAOYSA-N 0 0 181.260 1.768 50 0 ADAARN CNC(=O)c1cccc(NC)c1 12531 167976689 /nfs/dbraw/zinc/97/66/89/167976689.db2.gz GAUPMKCSFPCUGP-UHFFFAOYSA-N 0 0 164.208 1.088 50 0 ADAARN CNC(=O)c1sccc1C 33026348 167977392 /nfs/dbraw/zinc/97/73/92/167977392.db2.gz IZVOABGHDNEODE-UHFFFAOYSA-N 0 0 155.222 1.416 50 0 ADAARN CNC(=O)c1ccccc1NC 34567126 167978180 /nfs/dbraw/zinc/97/81/80/167978180.db2.gz FAJJQQFBCYLHHT-UHFFFAOYSA-N 0 0 164.208 1.088 50 0 ADAARN CNC(=S)Nc1ccc(OC)cc1 8828898 167978937 /nfs/dbraw/zinc/97/89/37/167978937.db2.gz AWQAXOYQCAWJLX-UHFFFAOYSA-N 0 0 196.275 1.611 50 0 ADAARN CNC(=S)Nc1nccs1 2581528 167979004 /nfs/dbraw/zinc/97/90/04/167979004.db2.gz ZAWPTHKVMMXVTH-UHFFFAOYSA-N 0 0 173.266 1.059 50 0 ADAARN CNC(=S)c1ccccc1N 26830164 167979449 /nfs/dbraw/zinc/97/94/49/167979449.db2.gz DDBSWGLLYLTWRA-UHFFFAOYSA-N 0 0 166.249 1.164 50 0 ADAARN CNC(=S)NC1CCCCC1 5412926 167979584 /nfs/dbraw/zinc/97/95/84/167979584.db2.gz PRAZUYSYQSKVQL-UHFFFAOYSA-N 0 0 172.297 1.413 50 0 ADAARN CNC(=S)Nc1cccc(OC)c1 75478 167979743 /nfs/dbraw/zinc/97/97/43/167979743.db2.gz QIYDZWGMJFYMGO-UHFFFAOYSA-N 0 0 196.275 1.611 50 0 ADAARN CNC(=S)c1ccc(N(C)C)cc1 6659232 167979781 /nfs/dbraw/zinc/97/97/81/167979781.db2.gz WMNSGBKMTYENIC-UHFFFAOYSA-N 0 0 194.303 1.648 50 0 ADAARN CNC(=S)Nc1ccccc1 75391 167979782 /nfs/dbraw/zinc/97/97/82/167979782.db2.gz IGEQFPWPMCIYDF-UHFFFAOYSA-N 0 0 166.249 1.603 50 0 ADAARN CNC(=S)Nc1cccc(C)c1 1719448 167979791 /nfs/dbraw/zinc/97/97/91/167979791.db2.gz WJAZBJCORJAGMK-UHFFFAOYSA-N 0 0 180.276 1.911 50 0 in-vitro ADAARN CNC(=S)Nc1ccccc1F 17083483 167979968 /nfs/dbraw/zinc/97/99/68/167979968.db2.gz VKZRXNASSYQHRG-UHFFFAOYSA-N 0 0 184.239 1.742 50 0 ADAARN C[NH2+]CCc1ccccc1C(=O)[O-] 95348337 168001060 /nfs/dbraw/zinc/00/10/60/168001060.db2.gz SKJOKOPLRAPHIC-UHFFFAOYSA-N 0 0 179.219 1.147 50 0 ADAARN C[NH2+]CCc1ccc(C(=O)[O-])cc1 96027736 168001153 /nfs/dbraw/zinc/00/11/53/168001153.db2.gz SMIJCBMJCXXSIP-UHFFFAOYSA-N 0 0 179.219 1.147 50 0 in-vitro ADAARN C[NH2+]CCc1cccc(C(=O)[O-])c1 97447183 168001538 /nfs/dbraw/zinc/00/15/38/168001538.db2.gz JRZFVFLDOWMUGK-UHFFFAOYSA-N 0 0 179.219 1.147 50 0 ADAARN C[NH2+]Cc1cccc(C(=O)[O-])c1 41582432 168017644 /nfs/dbraw/zinc/01/76/44/168017644.db2.gz AHSZJFIEWNYYQL-UHFFFAOYSA-N 0 0 165.192 1.104 50 0 in-vitro ADAARN C[NH2+]Cc1ccc(C(=O)[O-])s1 16942556 168018379 /nfs/dbraw/zinc/01/83/79/168018379.db2.gz OGTJNKAOUOBINK-UHFFFAOYSA-N 0 0 171.221 1.166 50 0 ADAARN C[NH2+]Cc1ccc(C(=O)[O-])cc1 10474720 168018794 /nfs/dbraw/zinc/01/87/94/168018794.db2.gz FWVHRCVITNUYFV-UHFFFAOYSA-N 0 0 165.192 1.104 50 0 in-vitro ADAARN C[NH2+]Cc1ccccc1C(=O)[O-] 10474723 168019704 /nfs/dbraw/zinc/01/97/04/168019704.db2.gz OEPGNWSDEDOQHX-UHFFFAOYSA-N 0 0 165.192 1.104 50 0 in-vitro ADAARN CNCc1nn(C)c(Cl)c1Cl 12394335 168022879 /nfs/dbraw/zinc/02/28/79/168022879.db2.gz BZCOKHMJGURDCV-UHFFFAOYSA-N 0 0 194.065 1.446 50 0 ADAARN CNCc1nc(C2CCCC2)no1 37756514 168023750 /nfs/dbraw/zinc/02/37/50/168023750.db2.gz VVIZCXOQKQOCMG-UHFFFAOYSA-N 0 0 181.239 1.447 50 0 ADAARN CNCc1ncc(C2CC2)o1 83555138 168023994 /nfs/dbraw/zinc/02/39/94/168023994.db2.gz GDMMWBWTRPJYJP-UHFFFAOYSA-N 0 0 152.197 1.271 50 0 in-vitro ADAARN CNS(=O)(=O)CC1CCCCC1 42520684 168024454 /nfs/dbraw/zinc/02/44/54/168024454.db2.gz PFWYRMPHHJKJBB-UHFFFAOYSA-N 0 0 191.296 1.116 50 0 in-vitro ADAARN CNCc1noc(C2CCCC2)n1 19090785 168025247 /nfs/dbraw/zinc/02/52/47/168025247.db2.gz AUNSEZAFBPKZDW-UHFFFAOYSA-N 0 0 181.239 1.447 50 0 ADAARN CNOCc1ccccc1 39644586 168025540 /nfs/dbraw/zinc/02/55/40/168025540.db2.gz IANNBWVHGOIPRN-UHFFFAOYSA-N 0 0 137.182 1.338 50 0 in-vitro ADAARN CNS(=O)(=O)/C=C/c1ccccc1 3311526 168026686 /nfs/dbraw/zinc/02/66/86/168026686.db2.gz GJRHGAJUWVQNSZ-BQYQJAHWSA-N 0 0 197.259 1.207 50 0 ADAARN CNCc1noc(-c2ccccc2)n1 19089859 168027198 /nfs/dbraw/zinc/02/71/98/168027198.db2.gz ALHZMUMXANRXSM-UHFFFAOYSA-N 0 0 189.218 1.456 50 0 in-vitro ADAARN CNNc1ccccc1 39953629 168027302 /nfs/dbraw/zinc/02/73/02/168027302.db2.gz DHLFKRNCGLBPRR-UHFFFAOYSA-N 0 0 122.171 1.233 50 0 ADAARN CNCc1noc(C2CCC2)n1 19090802 168027379 /nfs/dbraw/zinc/02/73/79/168027379.db2.gz XXPOTQKEBKLJDA-UHFFFAOYSA-N 0 0 167.212 1.057 50 0 in-vitro ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccc(C)cc1 37181037 168027692 /nfs/dbraw/zinc/02/76/92/168027692.db2.gz USRSPVZYWZMLRZ-SECBINFHSA-N 0 0 179.219 1.340 50 0 ADAARN CNS(=O)(=O)c1cc(C)cc(C)c1 41634544 168027787 /nfs/dbraw/zinc/02/77/87/168027787.db2.gz DGOKPCFPTSBYRH-UHFFFAOYSA-N 0 0 199.275 1.212 50 0 ADAARN CNS(=O)(=O)c1cc(C)ccc1C 1865429 168028180 /nfs/dbraw/zinc/02/81/80/168028180.db2.gz UGJYHTWLUYDADV-UHFFFAOYSA-N 0 0 199.275 1.212 50 0 ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1 37181053 168028315 /nfs/dbraw/zinc/02/83/15/168028315.db2.gz NYAXGIZPADNVKN-MRVPVSSYSA-N 0 0 183.182 1.171 50 0 biogenic,in-vitro ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccc(OC)cc1 13354086 168028562 /nfs/dbraw/zinc/02/85/62/168028562.db2.gz DUNREJCWEJQCBC-SECBINFHSA-N 0 0 195.218 1.040 50 0 in-vitro ADAARN CNS(=O)(=O)c1ccc(C)c(C)c1 1593427 168028606 /nfs/dbraw/zinc/02/86/06/168028606.db2.gz ZUFWTWNQQBBLDQ-UHFFFAOYSA-N 0 0 199.275 1.212 50 0 in-vitro ADAARN CNS(=O)(=O)c1ccc(C)cc1C 1669929 168028758 /nfs/dbraw/zinc/02/87/58/168028758.db2.gz XVFBUVJBVZIUQQ-UHFFFAOYSA-N 0 0 199.275 1.212 50 0 ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccccc1C 37181033 168029495 /nfs/dbraw/zinc/02/94/95/168029495.db2.gz ACMCHJFZROFLBR-SECBINFHSA-N 0 0 179.219 1.340 50 0 in-vitro ADAARN CN[C@@H](C)C(F)(F)F 78678302 168029628 /nfs/dbraw/zinc/02/96/28/168029628.db2.gz LXYLQDHKQINDEX-VKHMYHEASA-N 0 0 127.109 1.157 50 0 ADAARN C[NH2+][C@@H](C(=O)[O-])c1cccs1 19093533 168029832 /nfs/dbraw/zinc/02/98/32/168029832.db2.gz CWIHHMWYPLTVMT-ZCFIWIBFSA-N 0 0 171.221 1.093 50 0 in-vitro ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccccc1Cl 37181089 168030002 /nfs/dbraw/zinc/03/00/02/168030002.db2.gz HZZFRGVOIXDTSE-MRVPVSSYSA-N 0 0 199.637 1.685 50 0 biogenic,in-vitro ADAARN CN[C@@H](C(=O)OC)c1ccccc1 34169420 168030388 /nfs/dbraw/zinc/03/03/88/168030388.db2.gz MAQULIULLOBHGK-SECBINFHSA-N 0 0 179.219 1.120 50 0 in-vitro ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccccc1OC 37181017 168031190 /nfs/dbraw/zinc/03/11/90/168031190.db2.gz BTIRTKOHCVNBGD-SECBINFHSA-N 0 0 195.218 1.040 50 0 ADAARN C[NH2+][C@@H](C(=O)[O-])c1ccccc1 13356517 168031213 /nfs/dbraw/zinc/03/12/13/168031213.db2.gz HGIPIEYZJPULIQ-MRVPVSSYSA-N 0 0 165.192 1.032 50 0 biogenic,in-vitro ADAARN C[NH2+][C@@H](C(C)C)[P@@](C)(=O)[O-] 20101661 168031463 /nfs/dbraw/zinc/03/14/63/168031463.db2.gz MLBLJSBEMQQAIS-ZCFIWIBFSA-N 0 0 165.173 1.088 50 0 ADAARN CN[C@@H](C)c1nc(C(F)(F)F)no1 66324314 168034236 /nfs/dbraw/zinc/03/42/36/168034236.db2.gz YTQCAWOTIRJHDK-VKHMYHEASA-N 0 0 195.144 1.369 50 0 ADAARN CN[C@@H](C1CCC1)C(F)(F)F 84331115 168035502 /nfs/dbraw/zinc/03/55/02/168035502.db2.gz SEWYTKDIOFWAHB-LURJTMIESA-N 0 0 167.174 1.937 50 0 in-vitro ADAARN C[NH2+][C@@H](CC(=O)[O-])c1ccccc1 2511613 168036406 /nfs/dbraw/zinc/03/64/06/168036406.db2.gz ZENXBHNUVVFNRD-VIFPVBQESA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN C[NH2+][C@@H](CC(C)(C)C)C(=O)[O-] 61840258 168036782 /nfs/dbraw/zinc/03/67/82/168036782.db2.gz XKQSRLFMHOHZQR-LURJTMIESA-N 0 0 159.229 1.095 50 0 biogenic ADAARN CN[C@@H](c1ccccc1)c1nc[nH]n1 83746674 168039657 /nfs/dbraw/zinc/03/96/57/168039657.db2.gz CFLFUDDQGYKDDV-VIFPVBQESA-N 0 0 188.234 1.114 50 0 ADAARN C[NH2+][C@@](C)(C(=O)[O-])c1ccc(F)cc1 37180405 168045024 /nfs/dbraw/zinc/04/50/24/168045024.db2.gz FOBLYJOIIIQLNT-SNVBAGLBSA-N 0 0 197.209 1.345 50 0 biogenic,in-vitro ADAARN C[NH2+][C@@]1(C(=O)[O-])CCc2ccccc21 37180647 168045358 /nfs/dbraw/zinc/04/53/58/168045358.db2.gz YZKMLPSEFBTHNG-NSHDSACASA-N 0 0 191.230 1.132 50 0 biogenic,in-vitro ADAARN C[NH2+][C@@](C)(C(=O)[O-])c1ccccc1 37180661 168045444 /nfs/dbraw/zinc/04/54/44/168045444.db2.gz CNCXSFDPQFYHDR-SNVBAGLBSA-N 0 0 179.219 1.206 50 0 biogenic ADAARN C[NH2+][C@H](C(=O)[O-])c1ccc(OC)cc1 13354083 168046831 /nfs/dbraw/zinc/04/68/31/168046831.db2.gz DUNREJCWEJQCBC-VIFPVBQESA-N 0 0 195.218 1.040 50 0 in-vitro ADAARN C[NH2+][C@H](C(=O)[O-])c1cccs1 19093535 168046869 /nfs/dbraw/zinc/04/68/69/168046869.db2.gz CWIHHMWYPLTVMT-LURJTMIESA-N 0 0 171.221 1.093 50 0 in-vitro ADAARN C[NH2+][C@H](C(=O)[O-])c1ccccc1OC 37181015 168046876 /nfs/dbraw/zinc/04/68/76/168046876.db2.gz BTIRTKOHCVNBGD-VIFPVBQESA-N 0 0 195.218 1.040 50 0 ADAARN C[NH2+][C@H](C(=O)[O-])c1ccc(C)cc1 37181035 168046997 /nfs/dbraw/zinc/04/69/97/168046997.db2.gz USRSPVZYWZMLRZ-VIFPVBQESA-N 0 0 179.219 1.340 50 0 ADAARN C[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1 37181051 168047033 /nfs/dbraw/zinc/04/70/33/168047033.db2.gz NYAXGIZPADNVKN-QMMMGPOBSA-N 0 0 183.182 1.171 50 0 biogenic,in-vitro ADAARN C[NH2+][C@H](C(=O)[O-])c1ccccc1 8076474 168047071 /nfs/dbraw/zinc/04/70/71/168047071.db2.gz HGIPIEYZJPULIQ-QMMMGPOBSA-N 0 0 165.192 1.032 50 0 biogenic,in-vitro ADAARN CN[C@H](C(=O)OC)c1ccccc1 34169418 168047487 /nfs/dbraw/zinc/04/74/87/168047487.db2.gz MAQULIULLOBHGK-VIFPVBQESA-N 0 0 179.219 1.120 50 0 in-vitro ADAARN C[NH2+][C@H](C(C)C)[P@@](C)(=O)[O-] 20101664 168047606 /nfs/dbraw/zinc/04/76/06/168047606.db2.gz MLBLJSBEMQQAIS-LURJTMIESA-N 0 0 165.173 1.088 50 0 ADAARN C[NH2+][C@H](C(=O)[O-])c1ccccc1C 37181031 168047645 /nfs/dbraw/zinc/04/76/45/168047645.db2.gz ACMCHJFZROFLBR-VIFPVBQESA-N 0 0 179.219 1.340 50 0 in-vitro ADAARN C[NH2+][C@H](C(=O)[O-])c1ccccc1Cl 37181087 168047739 /nfs/dbraw/zinc/04/77/39/168047739.db2.gz HZZFRGVOIXDTSE-QMMMGPOBSA-N 0 0 199.637 1.685 50 0 biogenic,in-vitro ADAARN CN[C@H](C)C(F)(F)F 78678309 168048487 /nfs/dbraw/zinc/04/84/87/168048487.db2.gz LXYLQDHKQINDEX-GSVOUGTGSA-N 0 0 127.109 1.157 50 0 ADAARN CN[C@H](C1CCC1)C(F)(F)F 84331116 168051698 /nfs/dbraw/zinc/05/16/98/168051698.db2.gz SEWYTKDIOFWAHB-ZCFIWIBFSA-N 0 0 167.174 1.937 50 0 in-vitro ADAARN C[NH2+][C@H](CC(=O)[O-])c1ccccc1 2597539 168051730 /nfs/dbraw/zinc/05/17/30/168051730.db2.gz ZENXBHNUVVFNRD-SECBINFHSA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN C[NH2+][C@H](CC(C)(C)C)C(=O)[O-] 61840259 168052334 /nfs/dbraw/zinc/05/23/34/168052334.db2.gz XKQSRLFMHOHZQR-ZCFIWIBFSA-N 0 0 159.229 1.095 50 0 biogenic ADAARN CN[C@H](C)c1nc(C(F)(F)F)no1 66324315 168052407 /nfs/dbraw/zinc/05/24/07/168052407.db2.gz YTQCAWOTIRJHDK-GSVOUGTGSA-N 0 0 195.144 1.369 50 0 ADAARN CN[C@H](c1ccccc1)c1nc[nH]n1 83746675 168055605 /nfs/dbraw/zinc/05/56/05/168055605.db2.gz CFLFUDDQGYKDDV-SECBINFHSA-N 0 0 188.234 1.114 50 0 ADAARN C[NH2+][C@](C)(C(=O)[O-])c1ccc(F)cc1 37180407 168060674 /nfs/dbraw/zinc/06/06/74/168060674.db2.gz FOBLYJOIIIQLNT-JTQLQIEISA-N 0 0 197.209 1.345 50 0 biogenic,in-vitro ADAARN C[NH2+][C@](C)(C(=O)[O-])c1ccccc1 37180663 168061225 /nfs/dbraw/zinc/06/12/25/168061225.db2.gz CNCXSFDPQFYHDR-JTQLQIEISA-N 0 0 179.219 1.206 50 0 biogenic ADAARN C[NH2+][C@]1(C(=O)[O-])CCc2ccccc21 37180645 168061805 /nfs/dbraw/zinc/06/18/05/168061805.db2.gz YZKMLPSEFBTHNG-LLVKDONJSA-N 0 0 191.230 1.132 50 0 biogenic,in-vitro ADAARN CNc1cc(C(C)C)[nH]n1 62667530 168062185 /nfs/dbraw/zinc/06/21/85/168062185.db2.gz UKIBLLJCNXFDLN-UHFFFAOYSA-N 0 0 139.202 1.575 50 0 in-vitro ADAARN CNc1cc(Br)ncn1 95709452 168062220 /nfs/dbraw/zinc/06/22/20/168062220.db2.gz MSLBFVKLHLPWDU-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 ADAARN CNc1c(F)cccc1OC 39088622 168062341 /nfs/dbraw/zinc/06/23/41/168062341.db2.gz XLZOBEZHMQLSFK-UHFFFAOYSA-N 0 0 155.172 1.876 50 0 ADAARN CNc1cc(Br)ccn1 72204544 168062427 /nfs/dbraw/zinc/06/24/27/168062427.db2.gz ZWIJDMCKZGENFF-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1cc(C(=O)OC)ccc1N 82049860 168062496 /nfs/dbraw/zinc/06/24/96/168062496.db2.gz VWGIBJGZLCERFV-UHFFFAOYSA-N 0 0 180.207 1.097 50 0 in-vitro ADAARN CNc1c(O)cccc1F 95720647 168062668 /nfs/dbraw/zinc/06/26/68/168062668.db2.gz FQPOGYCCUCGZLN-UHFFFAOYSA-N 0 0 141.145 1.573 50 0 ADAARN CNc1cc(C)c(C)sc1=O 4506081 168062715 /nfs/dbraw/zinc/06/27/15/168062715.db2.gz RZSLMMNTJAFFLL-UHFFFAOYSA-N 0 0 169.249 1.767 50 0 ADAARN CNc1c(C)noc1C 22000503 168062822 /nfs/dbraw/zinc/06/28/22/168062822.db2.gz BXVAAFLEKWPQDJ-UHFFFAOYSA-N 0 0 126.159 1.333 50 0 in-vitro ADAARN CNc1c(N)ccc(F)c1F 53163398 168062953 /nfs/dbraw/zinc/06/29/53/168062953.db2.gz JHNLCNLAWFBYAC-UHFFFAOYSA-N 0 0 158.151 1.589 50 0 ADAARN CNc1c2c(nn1C)CCCC2 757 168062971 /nfs/dbraw/zinc/06/29/71/168062971.db2.gz NKDJNEGDJVXHKM-UHFFFAOYSA-N 0 0 165.240 1.341 50 0 in-man ADAARN CNc1c(C)cccc1N 75525292 168062985 /nfs/dbraw/zinc/06/29/85/168062985.db2.gz LITJVIDAGYUHGN-UHFFFAOYSA-N 0 0 136.198 1.619 50 0 ADAARN CNc1c(C)cccc1CO 15021250 168063080 /nfs/dbraw/zinc/06/30/80/168063080.db2.gz DMEBMZOBBHGZNP-UHFFFAOYSA-N 0 0 151.209 1.529 50 0 in-vitro ADAARN CNc1c(N)c(=O)oc2ccccc12 13545222 168063265 /nfs/dbraw/zinc/06/32/65/168063265.db2.gz VUGQMTSDCGZIHF-UHFFFAOYSA-N 0 0 190.202 1.417 50 0 ADAARN CNc1cc(=O)oc2ccccc12 3850677 168063322 /nfs/dbraw/zinc/06/33/22/168063322.db2.gz CWLKMQXURQSPMF-UHFFFAOYSA-N 0 0 175.187 1.835 50 0 in-vitro ADAARN CNc1c(OC)cccc1C(=O)OC 900009 168063364 /nfs/dbraw/zinc/06/33/64/168063364.db2.gz ZRWJIZYZTLTXJI-UHFFFAOYSA-N 0 0 195.218 1.524 50 0 biogenic,in-vitro ADAARN CNc1c(C)n[nH]c1C 62796694 168063464 /nfs/dbraw/zinc/06/34/64/168063464.db2.gz LMKZESOPTVMZSY-UHFFFAOYSA-N 0 0 125.175 1.068 50 0 ADAARN CNc1c(N)cccc1Cl 34939564 168063658 /nfs/dbraw/zinc/06/36/58/168063658.db2.gz VDDRAMKPNRSSMG-UHFFFAOYSA-N 0 0 156.616 1.964 50 0 in-vitro ADAARN CNc1cc(-c2cccnc2)[nH]n1 62667523 168063671 /nfs/dbraw/zinc/06/36/71/168063671.db2.gz LKSAYQMUEBZVCH-UHFFFAOYSA-N 0 0 174.207 1.513 50 0 in-vitro ADAARN CNc1cc(C(F)(F)F)[nH]n1 79387578 168063742 /nfs/dbraw/zinc/06/37/42/168063742.db2.gz UGBLXUVMPXXKRK-UHFFFAOYSA-N 0 0 165.118 1.470 50 0 ADAARN CNc1c(Cl)ncnc1Cl 1695707 168063918 /nfs/dbraw/zinc/06/39/18/168063918.db2.gz KLFYPDKDZRLLHM-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 in-vitro ADAARN CNc1cc(OC)cc(OC)c1 20046055 168064157 /nfs/dbraw/zinc/06/41/57/168064157.db2.gz DZJRIEASIKLRQK-UHFFFAOYSA-N 0 0 167.208 1.746 50 0 in-vitro ADAARN CNc1cc(OC)ccc1N 75539557 168064241 /nfs/dbraw/zinc/06/42/41/168064241.db2.gz XCLCHGDNINANNQ-UHFFFAOYSA-N 0 0 152.197 1.319 50 0 in-vitro ADAARN CNc1cc(C)nc(C(C)C)n1 4050783 168064270 /nfs/dbraw/zinc/06/42/70/168064270.db2.gz XMHOKWKIIVOLIZ-UHFFFAOYSA-N 0 0 165.240 1.950 50 0 ADAARN CNc1cc(Cl)nc(C)n1 14007739 168064306 /nfs/dbraw/zinc/06/43/06/168064306.db2.gz TVPZEVZEMNVSAS-UHFFFAOYSA-N 0 0 157.604 1.480 50 0 ADAARN CNc1cc(OC)ccc1OC 20046507 168064322 /nfs/dbraw/zinc/06/43/22/168064322.db2.gz MWNSYRQZGLEMAU-UHFFFAOYSA-N 0 0 167.208 1.746 50 0 in-vitro ADAARN CNc1cc(O)ccc1C 2034017 168064415 /nfs/dbraw/zinc/06/44/15/168064415.db2.gz QQOKUOJOGXTCMN-UHFFFAOYSA-N 0 0 137.182 1.742 50 0 in-vitro ADAARN CNc1cc(Cl)nc(COC)n1 82509815 168064443 /nfs/dbraw/zinc/06/44/43/168064443.db2.gz RUPIGAGVNVQZPE-UHFFFAOYSA-N 0 0 187.630 1.318 50 0 ADAARN CNc1cc(Cl)ncn1 1749496 168064475 /nfs/dbraw/zinc/06/44/75/168064475.db2.gz WZVLJUBTIWFTIE-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN CNc1cc(Cl)nnc1Cl 39348670 168064514 /nfs/dbraw/zinc/06/45/14/168064514.db2.gz AQXZJGCBDQTQBS-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 in-vitro ADAARN CNc1cc(OC)c(OC)c(OC)c1 20042410 168064519 /nfs/dbraw/zinc/06/45/19/168064519.db2.gz XBSMHLZMLQNTLY-UHFFFAOYSA-N 0 0 197.234 1.754 50 0 in-vitro ADAARN CNc1cc(Cl)ncc1C=O 51951695 168064525 /nfs/dbraw/zinc/06/45/25/168064525.db2.gz KBFYJXMMAXTGQP-UHFFFAOYSA-N 0 0 170.599 1.589 50 0 ADAARN CNc1cc(C2CC2)[nH]n1 62667528 168064586 /nfs/dbraw/zinc/06/45/86/168064586.db2.gz BKODEURDQHTZGV-UHFFFAOYSA-N 0 0 137.186 1.329 50 0 ADAARN CNc1cc(F)ccc1N 39118576 168064749 /nfs/dbraw/zinc/06/47/49/168064749.db2.gz CHSVRICPJMRRQN-UHFFFAOYSA-N 0 0 140.161 1.450 50 0 in-vitro ADAARN CNc1cc(Cl)nc(Cl)n1 34588256 168064792 /nfs/dbraw/zinc/06/47/92/168064792.db2.gz QLVKPJDPGNLXSJ-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 in-vitro ADAARN CNc1cc(Cl)ncc1CO 63110916 168064992 /nfs/dbraw/zinc/06/49/92/168064992.db2.gz YVBIXOXCIOUBMY-UHFFFAOYSA-N 0 0 172.615 1.269 50 0 ADAARN CNc1cc(Cl)nc(SC)n1 1402798 168064994 /nfs/dbraw/zinc/06/49/94/168064994.db2.gz NHJWXOKUEKCRKF-UHFFFAOYSA-N 0 0 189.671 1.894 50 0 ADAARN CNc1cc(C)ccc1N 75525289 168065019 /nfs/dbraw/zinc/06/50/19/168065019.db2.gz ICWDURLIKIKGLQ-UHFFFAOYSA-N 0 0 136.198 1.619 50 0 ADAARN CNc1cc(Cl)cc(CO)c1 88613643 168065021 /nfs/dbraw/zinc/06/50/21/168065021.db2.gz UKMOSTVWMFPICF-UHFFFAOYSA-N 0 0 171.627 1.874 50 0 in-vitro ADAARN CNc1cc(C)nc(Cl)n1 19092711 168065339 /nfs/dbraw/zinc/06/53/39/168065339.db2.gz MIRJBFZIBXQRLC-UHFFFAOYSA-N 0 0 157.604 1.480 50 0 in-vitro ADAARN CNc1cc(C)on1 39249634 168065515 /nfs/dbraw/zinc/06/55/15/168065515.db2.gz RIFXNGHPOLZJLA-UHFFFAOYSA-N 0 0 112.132 1.025 50 0 in-vitro ADAARN CNc1cc(Cl)ccn1 21303251 168065585 /nfs/dbraw/zinc/06/55/85/168065585.db2.gz KCMQNXMUEQVQBM-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN CNc1cc(Cl)ccc1N 38886075 168065716 /nfs/dbraw/zinc/06/57/16/168065716.db2.gz BTKCZOYKZRSPOQ-UHFFFAOYSA-N 0 0 156.616 1.964 50 0 in-vitro ADAARN CNc1ccc(S(C)(=O)=O)cc1 20049917 168066124 /nfs/dbraw/zinc/06/61/24/168066124.db2.gz RQEYQVCVGXCQQN-UHFFFAOYSA-N 0 0 185.248 1.132 50 0 in-vitro ADAARN CNc1ccc(OC)cc1N 5329190 168066197 /nfs/dbraw/zinc/06/61/97/168066197.db2.gz LJGJDFAHHABYEF-UHFFFAOYSA-N 0 0 152.197 1.319 50 0 ADAARN CNc1cccc(Cl)n1 19801003 168066276 /nfs/dbraw/zinc/06/62/76/168066276.db2.gz VPGPNOQDNGMIKA-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN CNc1cccc(C(=O)OC)c1 41579558 168066284 /nfs/dbraw/zinc/06/62/84/168066284.db2.gz SIAMCUXFDUNWAK-UHFFFAOYSA-N 0 0 165.192 1.515 50 0 in-vitro ADAARN CNc1cccc(Br)n1 36719634 168066303 /nfs/dbraw/zinc/06/63/03/168066303.db2.gz LYEPZCPAEZKSKN-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1ccc(OC)c(F)c1 37290749 168066325 /nfs/dbraw/zinc/06/63/25/168066325.db2.gz PSKWYWANKQMURA-UHFFFAOYSA-N 0 0 155.172 1.876 50 0 in-vitro ADAARN CNc1ccc2cccc(O)c2n1 19093681 168066372 /nfs/dbraw/zinc/06/63/72/168066372.db2.gz XBYZXLIEDQJISL-UHFFFAOYSA-N 0 0 174.203 1.982 50 0 in-vitro ADAARN CNc1cccc(C(C)=O)c1 34536838 168066422 /nfs/dbraw/zinc/06/64/22/168066422.db2.gz BIGWSTKIMFYADA-UHFFFAOYSA-N 0 0 149.193 1.931 50 0 in-vitro ADAARN CNc1cccc(CO)c1 62796818 168066460 /nfs/dbraw/zinc/06/64/60/168066460.db2.gz DNVZBSNOPWTRTA-UHFFFAOYSA-N 0 0 137.182 1.221 50 0 in-vitro ADAARN CNc1ccc(OC)nc1 20035002 168066493 /nfs/dbraw/zinc/06/64/93/168066493.db2.gz TVRPZLLAQQVNEG-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 in-vitro ADAARN CNc1ccc(OC)cc1 391198 168066503 /nfs/dbraw/zinc/06/65/03/168066503.db2.gz JFXDIXYFXDOZIT-UHFFFAOYSA-N 0 0 137.182 1.737 50 0 in-vitro ADAARN CNc1ccc(OC)c(OC)c1 3953418 168066602 /nfs/dbraw/zinc/06/66/02/168066602.db2.gz PGBJWAKHAFOCEL-UHFFFAOYSA-N 0 0 167.208 1.746 50 0 in-vitro ADAARN CNc1ccc(OCC(=O)OC)cc1 38057121 168066622 /nfs/dbraw/zinc/06/66/22/168066622.db2.gz BTFNDNPZLKOMMS-UHFFFAOYSA-N 0 0 195.218 1.280 50 0 in-vitro ADAARN CNc1cccc(C=O)c1 6397197 168066765 /nfs/dbraw/zinc/06/67/65/168066765.db2.gz NNZUWTNLXGNSHE-UHFFFAOYSA-N 0 0 135.166 1.541 50 0 in-vitro ADAARN CNc1ccc(OCCOC)cc1 38057111 168066984 /nfs/dbraw/zinc/06/69/84/168066984.db2.gz VDDNSZAXDAZHHP-UHFFFAOYSA-N 0 0 181.235 1.754 50 0 in-vitro ADAARN CNc1ccc2cc[nH]c2n1 45328748 168066993 /nfs/dbraw/zinc/06/69/93/168066993.db2.gz UTZFGAKTNKRZEJ-UHFFFAOYSA-N 0 0 147.181 1.605 50 0 in-vitro ADAARN CNc1ccc2n[nH]cc2c1 59044644 168067029 /nfs/dbraw/zinc/06/70/29/168067029.db2.gz FLSLJYJGTPETJD-UHFFFAOYSA-N 0 0 147.181 1.605 50 0 in-vitro ADAARN CNc1ccc2ncccc2c1N 13282477 168067066 /nfs/dbraw/zinc/06/70/66/168067066.db2.gz VKTBLHRTAVWXIJ-UHFFFAOYSA-N 0 0 173.219 1.859 50 0 in-vitro ADAARN CNc1ccc(OC)cc1OC 20041014 168067089 /nfs/dbraw/zinc/06/70/89/168067089.db2.gz YDMCFZAQNHLBSV-UHFFFAOYSA-N 0 0 167.208 1.746 50 0 in-vitro ADAARN CNc1ccc(OC)cn1 95829685 168067150 /nfs/dbraw/zinc/06/71/50/168067150.db2.gz UOROTVHBSPLIKV-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 in-vitro ADAARN CNc1ccc2c(c1)OCCO2 4992676 168067184 /nfs/dbraw/zinc/06/71/84/168067184.db2.gz PFIIOMYDQZYTJG-UHFFFAOYSA-N 0 0 165.192 1.500 50 0 ADAARN CNc1cccc(C(=O)OC)c1C 62796817 168067215 /nfs/dbraw/zinc/06/72/15/168067215.db2.gz FBHGOYWMVJYXAK-UHFFFAOYSA-N 0 0 179.219 1.823 50 0 ADAARN CNc1cccc(F)c1N 37419150 168067220 /nfs/dbraw/zinc/06/72/20/168067220.db2.gz LAJWZLKKWVVQBH-UHFFFAOYSA-N 0 0 140.161 1.450 50 0 in-vitro ADAARN CNc1ccc2c(c1)OCO2 20056412 168067222 /nfs/dbraw/zinc/06/72/22/168067222.db2.gz LVHVNEHCBSZOEN-UHFFFAOYSA-N 0 0 151.165 1.457 50 0 in-vitro ADAARN CNc1ccc2c(c1)CCO2 62796893 168067292 /nfs/dbraw/zinc/06/72/92/168067292.db2.gz LNHXGHOHECTHAQ-UHFFFAOYSA-N 0 0 149.193 1.663 50 0 in-vitro ADAARN CNc1cccc(-n2nnnc2C)c1 62796899 168067554 /nfs/dbraw/zinc/06/75/54/168067554.db2.gz CBKCLZZTBBMMOQ-UHFFFAOYSA-N 0 0 189.222 1.012 50 0 ADAARN CNc1ccc2cc(N)ccc2n1 35343266 168067672 /nfs/dbraw/zinc/06/76/72/168067672.db2.gz BEMQTCZGJYRYHA-UHFFFAOYSA-N 0 0 173.219 1.859 50 0 in-vitro ADAARN CNc1cccc(F)c1 2583443 168067684 /nfs/dbraw/zinc/06/76/84/168067684.db2.gz FHYDHJXZZQCXOX-UHFFFAOYSA-N 0 0 125.146 1.867 50 0 in-vitro ADAARN CNc1cccc(C(=O)OC)c1O 143013701 168067745 /nfs/dbraw/zinc/06/77/45/168067745.db2.gz BABRGRHEVUTHMM-UHFFFAOYSA-N 0 0 181.191 1.221 50 0 in-vitro ADAARN CNc1ccccc1C=O 1698102 168067776 /nfs/dbraw/zinc/06/77/76/168067776.db2.gz LIZGLUQDMOJDMM-UHFFFAOYSA-N 0 0 135.166 1.541 50 0 in-vitro ADAARN CNc1ccccc1C(=O)OC 157414 168067796 /nfs/dbraw/zinc/06/77/96/168067796.db2.gz GVOWHGSUZUUUDR-UHFFFAOYSA-N 0 0 165.192 1.515 50 0 endogenous,in-man ADAARN CNc1cccc(N)c1 395228 168067843 /nfs/dbraw/zinc/06/78/43/168067843.db2.gz DYNWNNKAUGBOOZ-UHFFFAOYSA-N 0 0 122.171 1.311 50 0 in-vitro ADAARN CNc1ccccc1C(C)=O 13346356 168067948 /nfs/dbraw/zinc/06/79/48/168067948.db2.gz CUHJQPWOSWMIAU-UHFFFAOYSA-N 0 0 149.193 1.931 50 0 in-vitro ADAARN CNc1cccnc1N(C)C 62796806 168067976 /nfs/dbraw/zinc/06/79/76/168067976.db2.gz FDYNVUGZXKGSHY-UHFFFAOYSA-N 0 0 151.213 1.189 50 0 in-vitro ADAARN CNc1ccccc1O 1672894 168068045 /nfs/dbraw/zinc/06/80/45/168068045.db2.gz JHKKTXXMAQLGJB-UHFFFAOYSA-N 0 0 123.155 1.434 50 0 ADAARN CNc1cccc(OC)n1 19230176 168068188 /nfs/dbraw/zinc/06/81/88/168068188.db2.gz GXHQLRBOZRJHPZ-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 ADAARN CNc1cnc(Cl)nc1Cl 1574287 168068191 /nfs/dbraw/zinc/06/81/91/168068191.db2.gz FOHHFPFNTZZRLP-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 ADAARN CNc1cccnc1 5141034 168068196 /nfs/dbraw/zinc/06/81/96/168068196.db2.gz DBGFNLVRAFYZBI-UHFFFAOYSA-N 0 0 108.144 1.123 50 0 in-vitro ADAARN CNc1ccccc1F 2243024 168068225 /nfs/dbraw/zinc/06/82/25/168068225.db2.gz LDVAIJZDACHGML-UHFFFAOYSA-N 0 0 125.146 1.867 50 0 in-vitro ADAARN CNc1cccc2[nH]cnc12 76208199 168068275 /nfs/dbraw/zinc/06/82/75/168068275.db2.gz UZISZGOHRVXCLK-UHFFFAOYSA-N 0 0 147.181 1.605 50 0 in-vitro ADAARN CNc1cnc2ccccc2n1 1605008 168068380 /nfs/dbraw/zinc/06/83/80/168068380.db2.gz ILHBRNLXKVETML-UHFFFAOYSA-N 0 0 159.192 1.672 50 0 in-vitro ADAARN CNc1cccc(O)c1 62796911 168068422 /nfs/dbraw/zinc/06/84/22/168068422.db2.gz KLLOEOPUXBJSOW-UHFFFAOYSA-N 0 0 123.155 1.434 50 0 in-vitro ADAARN CNc1cccc(N(C)C)c1 39348923 168068429 /nfs/dbraw/zinc/06/84/29/168068429.db2.gz OOIVVPYWLAIGDT-UHFFFAOYSA-N 0 0 150.225 1.794 50 0 in-vitro ADAARN CNc1ccccc1OC 2506753 168068437 /nfs/dbraw/zinc/06/84/37/168068437.db2.gz KNZWULOUXYKBLH-UHFFFAOYSA-N 0 0 137.182 1.737 50 0 ADAARN CNc1ccnc(Cl)c1N 19702127 168068468 /nfs/dbraw/zinc/06/84/68/168068468.db2.gz PLOHMGUEAHHTKK-UHFFFAOYSA-N 0 0 157.604 1.359 50 0 in-vitro ADAARN CNc1cccnc1OC 62796830 168068472 /nfs/dbraw/zinc/06/84/72/168068472.db2.gz WCMIAOBFAXUYMF-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 in-vitro ADAARN CNc1ccsc1 32302582 168068549 /nfs/dbraw/zinc/06/85/49/168068549.db2.gz FLYPBMIJIXGULG-UHFFFAOYSA-N 0 0 113.185 1.790 50 0 ADAARN CNc1cnc(Br)cn1 38540606 168068578 /nfs/dbraw/zinc/06/85/78/168068578.db2.gz GJVFQZGJWPCJSP-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CNc1ccccc1 901343 168068615 /nfs/dbraw/zinc/06/86/15/168068615.db2.gz AFBPFSWMIHJQDM-UHFFFAOYSA-N 0 0 107.156 1.728 50 0 in-vitro ADAARN CNc1ccnc(Cl)c1 71621018 168068621 /nfs/dbraw/zinc/06/86/21/168068621.db2.gz DLCVZLIXJWBLJS-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 ADAARN CNc1cccc(F)n1 39017102 168068635 /nfs/dbraw/zinc/06/86/35/168068635.db2.gz MJZXZUBWFMNZGN-UHFFFAOYSA-N 0 0 126.134 1.262 50 0 in-vitro ADAARN CNc1cccc(S(C)(=O)=O)c1 62796676 168068738 /nfs/dbraw/zinc/06/87/38/168068738.db2.gz CYSBKMAGWFJGLN-UHFFFAOYSA-N 0 0 185.248 1.132 50 0 ADAARN CNc1cccc(OC)c1N 39074175 168068766 /nfs/dbraw/zinc/06/87/66/168068766.db2.gz OHQHGTZJKCAWDK-UHFFFAOYSA-N 0 0 152.197 1.319 50 0 in-vitro ADAARN CNc1cccc(OC)c1 2551267 168068792 /nfs/dbraw/zinc/06/87/92/168068792.db2.gz ZFMZSZMUFWRAOG-UHFFFAOYSA-N 0 0 137.182 1.737 50 0 ADAARN CNc1cccnc1N1CCCC1 62796735 168068820 /nfs/dbraw/zinc/06/88/20/168068820.db2.gz BKAIXXXTRBCARD-UHFFFAOYSA-N 0 0 177.251 1.724 50 0 in-vitro ADAARN CNc1cncc(Br)c1 91366395 168068861 /nfs/dbraw/zinc/06/88/61/168068861.db2.gz AAQZNDQSCOUIEE-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 ADAARN CNc1ccnc(Br)c1 96028550 168068863 /nfs/dbraw/zinc/06/88/63/168068863.db2.gz ATSKYIMSPYCKFF-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1ccccc1CO 1648955 168068917 /nfs/dbraw/zinc/06/89/17/168068917.db2.gz ZWIBBLPQTVLYKW-UHFFFAOYSA-N 0 0 137.182 1.221 50 0 in-vitro ADAARN CNc1cccnc1C 39052000 168068964 /nfs/dbraw/zinc/06/89/64/168068964.db2.gz STLSDMWQIGIOTM-UHFFFAOYSA-N 0 0 122.171 1.432 50 0 ADAARN CNc1cccccc1=O 519701 168068993 /nfs/dbraw/zinc/06/89/93/168068993.db2.gz TXBMDOHFGIBHMU-UHFFFAOYSA-N 0 0 135.166 1.089 50 0 biogenic ADAARN CNc1ccccn1 166987 168068996 /nfs/dbraw/zinc/06/89/96/168068996.db2.gz SVEUVITYHIHZQE-UHFFFAOYSA-N 0 0 108.144 1.123 50 0 in-vitro ADAARN CNc1cccs1 71452571 168069027 /nfs/dbraw/zinc/06/90/27/168069027.db2.gz HTFVNIFIHYDJTM-UHFFFAOYSA-N 0 0 113.185 1.790 50 0 ADAARN CNc1cccc2nsnc12 4834092 168069068 /nfs/dbraw/zinc/06/90/68/168069068.db2.gz CRBPZRGRXLUUFL-UHFFFAOYSA-N 0 0 165.221 1.733 50 0 ADAARN CNc1cccnc1Cl 19801106 168069082 /nfs/dbraw/zinc/06/90/82/168069082.db2.gz GAZKXXATBWGUHZ-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN CNc1cccc2c1c(N)nn2C 43828238 168069099 /nfs/dbraw/zinc/06/90/99/168069099.db2.gz PTKJOGMRSWGLGD-UHFFFAOYSA-N 0 0 176.223 1.197 50 0 ADAARN CNc1ccccc1S(C)(=O)=O 34246003 168069105 /nfs/dbraw/zinc/06/91/05/168069105.db2.gz YLDKGNWSSXYUAH-UHFFFAOYSA-N 0 0 185.248 1.132 50 0 in-vitro ADAARN CNc1cccc(NC(C)=O)c1 20049761 168069115 /nfs/dbraw/zinc/06/91/15/168069115.db2.gz FWQIENRDARREMJ-UHFFFAOYSA-N 0 0 164.208 1.687 50 0 ADAARN CNc1ccnc2ccncc12 72266622 168069140 /nfs/dbraw/zinc/06/91/40/168069140.db2.gz LWYHQMKPGHIDIQ-UHFFFAOYSA-N 0 0 159.192 1.672 50 0 in-vitro ADAARN CNc1ccnn1C(C)C 62796608 168069150 /nfs/dbraw/zinc/06/91/50/168069150.db2.gz WTVUBTWCJKHMIW-UHFFFAOYSA-N 0 0 139.202 1.506 50 0 ADAARN CNc1ccncc1Br 39120796 168069185 /nfs/dbraw/zinc/06/91/85/168069185.db2.gz CDKSEZAZZNDVCY-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1ccnc(Cl)n1 19091603 168069273 /nfs/dbraw/zinc/06/92/73/168069273.db2.gz WJNSNVIQHYHUHX-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN CNc1cccc(NC)c1 2022785 168069317 /nfs/dbraw/zinc/06/93/17/168069317.db2.gz UQBNGMRDYGPUOO-UHFFFAOYSA-N 0 0 136.198 1.770 50 0 in-vitro ADAARN CNc1ccccc1N 395550 168069320 /nfs/dbraw/zinc/06/93/20/168069320.db2.gz RPKCLSMBVQLWIN-UHFFFAOYSA-N 0 0 122.171 1.311 50 0 in-vitro ADAARN CNc1nc(C)cc(C)n1 35206282 168069431 /nfs/dbraw/zinc/06/94/31/168069431.db2.gz MMDMKCSWEDDFOC-UHFFFAOYSA-N 0 0 137.186 1.135 50 0 in-vitro ADAARN CNc1nc(C)c(C)c(C)n1 40907087 168069558 /nfs/dbraw/zinc/06/95/58/168069558.db2.gz AFFCEDIKHSWVTC-UHFFFAOYSA-N 0 0 151.213 1.444 50 0 ADAARN CNc1nc(Br)cs1 83141883 168069698 /nfs/dbraw/zinc/06/96/98/168069698.db2.gz DQLZGXQKWCHXJU-UHFFFAOYSA-N 0 0 193.069 1.947 50 0 ADAARN CNc1nc(C)cc(SC)n1 495371 168069717 /nfs/dbraw/zinc/06/97/17/168069717.db2.gz MXNBLPIMKNHYRB-UHFFFAOYSA-N 0 0 169.253 1.549 50 0 ADAARN CNc1cncc(C)c1 78453799 168069722 /nfs/dbraw/zinc/06/97/22/168069722.db2.gz UNVSIROLDZAQMW-UHFFFAOYSA-N 0 0 122.171 1.432 50 0 ADAARN CNc1[nH+]c(C)ccc1C(=O)[O-] 2525575 168069776 /nfs/dbraw/zinc/06/97/76/168069776.db2.gz UBKYMSYGVDXKCI-UHFFFAOYSA-N 0 0 166.180 1.130 50 0 in-vitro ADAARN CNc1nc(Cl)nc2cc[nH]c12 91364277 168069950 /nfs/dbraw/zinc/06/99/50/168069950.db2.gz ULLYAPOMSVKCHK-UHFFFAOYSA-N 0 0 182.614 1.653 50 0 ADAARN CNc1nc(C(C)C)no1 53750062 168070052 /nfs/dbraw/zinc/07/00/52/168070052.db2.gz VPOYXTRLFXNRJN-UHFFFAOYSA-N 0 0 141.174 1.235 50 0 ADAARN CNc1nc(C(C)=O)cs1 39134637 168070057 /nfs/dbraw/zinc/07/00/57/168070057.db2.gz LZNHFINXTOOCRB-UHFFFAOYSA-N 0 0 156.210 1.387 50 0 ADAARN CNc1nc(Cl)nc2c1CCC2 21953244 168070075 /nfs/dbraw/zinc/07/00/75/168070075.db2.gz QUHPTBBMGYVJPK-UHFFFAOYSA-N 0 0 183.642 1.660 50 0 in-vitro ADAARN CNc1nc(C)c(C(=O)OC)s1 9280674 168070090 /nfs/dbraw/zinc/07/00/90/168070090.db2.gz PPZKCYGPYYQZDU-UHFFFAOYSA-N 0 0 186.236 1.280 50 0 ADAARN CNc1nc(-c2ccccc2)no1 39274965 168070246 /nfs/dbraw/zinc/07/02/46/168070246.db2.gz ASCRDDKMHIKBII-UHFFFAOYSA-N 0 0 175.191 1.778 50 0 ADAARN CNc1nc(C)cc(Cl)n1 15418424 168070310 /nfs/dbraw/zinc/07/03/10/168070310.db2.gz XNVNMEQYZOCXNK-UHFFFAOYSA-N 0 0 157.604 1.480 50 0 in-vitro ADAARN CNc1nc(Cl)nc(C(C)C)n1 238350133 168070371 /nfs/dbraw/zinc/07/03/71/168070371.db2.gz WAGKTQIVZSZJAK-UHFFFAOYSA-N 0 0 186.646 1.690 50 0 in-vitro ADAARN CNc1nc(C)cc2c1C(=O)OC2 98086324 168070374 /nfs/dbraw/zinc/07/03/74/168070374.db2.gz NGAQHJMARWNDRS-UHFFFAOYSA-N 0 0 178.191 1.102 50 0 ADAARN CNc1nc(C(F)(F)F)co1 38949267 168070406 /nfs/dbraw/zinc/07/04/06/168070406.db2.gz KLQHVVFXIKZBSL-UHFFFAOYSA-N 0 0 166.102 1.735 50 0 ADAARN CNc1nc(Cl)nc2nc[nH]c12 4429067 168070423 /nfs/dbraw/zinc/07/04/23/168070423.db2.gz RIAVUEFUPHOGJY-UHFFFAOYSA-N 0 0 183.602 1.048 50 0 in-vivo ADAARN CNc1nc(C)c(C)s1 39134840 168070561 /nfs/dbraw/zinc/07/05/61/168070561.db2.gz WFQCLWJTJTVFAO-UHFFFAOYSA-N 0 0 142.227 1.802 50 0 ADAARN CNc1nc(Cl)ccc1N 91297519 168070698 /nfs/dbraw/zinc/07/06/98/168070698.db2.gz QPUXFBYDNRQUER-UHFFFAOYSA-N 0 0 157.604 1.359 50 0 in-vitro ADAARN CNc1nc(N)c(N=O)c(Cl)n1 238857073 168070825 /nfs/dbraw/zinc/07/08/25/168070825.db2.gz YANVWYYLMGJGON-UHFFFAOYSA-N 0 0 187.590 1.152 50 0 in-vitro ADAARN CNc1n[nH]c(-c2ccccc2)n1 17060438 168070938 /nfs/dbraw/zinc/07/09/38/168070938.db2.gz HDQGFUXTGWPEGS-UHFFFAOYSA-N 0 0 174.207 1.513 50 0 ADAARN CNc1nc(C)cc(C(F)(F)F)n1 140795 168070948 /nfs/dbraw/zinc/07/09/48/168070948.db2.gz JKIHWOOMHOBDEZ-UHFFFAOYSA-N 0 0 191.156 1.846 50 0 ADAARN CNc1nc(C)cs1 330652 168070952 /nfs/dbraw/zinc/07/09/52/168070952.db2.gz DGBNDUXTMUGNGM-UHFFFAOYSA-N 0 0 128.200 1.493 50 0 in-vitro ADAARN CNc1nc(Cl)ncc1F 4189497 168070957 /nfs/dbraw/zinc/07/09/57/168070957.db2.gz VYADLELCFPIRRE-UHFFFAOYSA-N 0 0 161.567 1.311 50 0 in-vitro ADAARN CNc1cnccc1C 14983208 168071058 /nfs/dbraw/zinc/07/10/58/168071058.db2.gz HJDXNIYRGXNPCP-UHFFFAOYSA-N 0 0 122.171 1.432 50 0 in-vitro ADAARN CNc1cncc(OC)c1 122534661 168071064 /nfs/dbraw/zinc/07/10/64/168071064.db2.gz WUHJVTRWWKIRJX-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 ADAARN CNc1nc(Cl)cc(Cl)n1 1580903 168071146 /nfs/dbraw/zinc/07/11/46/168071146.db2.gz UBGCYDBGKBKRCT-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 in-vitro ADAARN CNc1cncc(Cl)n1 16124195 168071191 /nfs/dbraw/zinc/07/11/91/168071191.db2.gz PGGYLQQGCOJVSS-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN CNc1nc(Cl)ncc1Cl 79067007 168071195 /nfs/dbraw/zinc/07/11/95/168071195.db2.gz SWKLMNGSJGGHTG-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 ADAARN CNc1nc(C)c(C(C)=O)s1 82400986 168071199 /nfs/dbraw/zinc/07/11/99/168071199.db2.gz UDDDILVYEDVGMD-UHFFFAOYSA-N 0 0 170.237 1.696 50 0 ADAARN CNc1cnnc2ccccc12 5353872 168071233 /nfs/dbraw/zinc/07/12/33/168071233.db2.gz JQWMWQFXJCCGIH-UHFFFAOYSA-N 0 0 159.192 1.672 50 0 in-vitro ADAARN CNc1nc2ccc(N)cc2s1 45238022 168071389 /nfs/dbraw/zinc/07/13/89/168071389.db2.gz AETGNFZQUIMJCQ-UHFFFAOYSA-N 0 0 179.248 1.920 50 0 ADAARN CNc1ncc(C)s1 330650 168071441 /nfs/dbraw/zinc/07/14/41/168071441.db2.gz GAPHTBBWRUZTBC-UHFFFAOYSA-N 0 0 128.200 1.493 50 0 in-vitro ADAARN CNc1ncc(Cl)cc1F 16159052 168071467 /nfs/dbraw/zinc/07/14/67/168071467.db2.gz UIKWYOPZQKVGKD-UHFFFAOYSA-N 0 0 160.579 1.916 50 0 in-vitro ADAARN CNc1nccc(OCC2CC2)n1 40449142 168071546 /nfs/dbraw/zinc/07/15/46/168071546.db2.gz ITTIGAZNILQUDG-UHFFFAOYSA-N 0 0 179.223 1.307 50 0 ADAARN CNc1nccc(Br)n1 71787935 168071613 /nfs/dbraw/zinc/07/16/13/168071613.db2.gz ZODAKPDTWGOEAC-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CNc1nc2ccccc2c(=O)o1 13779164 168071767 /nfs/dbraw/zinc/07/17/67/168071767.db2.gz DHZSTPSBUNTJIL-UHFFFAOYSA-N 0 0 176.175 1.230 50 0 ADAARN CNc1ncccc1C 34078099 168071884 /nfs/dbraw/zinc/07/18/84/168071884.db2.gz CCLYAMRVRNNGEV-UHFFFAOYSA-N 0 0 122.171 1.432 50 0 in-vitro ADAARN CNc1nccc(OCC(C)C)n1 40449144 168071995 /nfs/dbraw/zinc/07/19/95/168071995.db2.gz KVDQIHQILWOMTK-UHFFFAOYSA-N 0 0 181.239 1.553 50 0 ADAARN CNc1ncc(Br)cn1 4208971 168072024 /nfs/dbraw/zinc/07/20/24/168072024.db2.gz UDQGIOYIJKRLFH-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CNc1nc2ccccc2o1 336413 168072138 /nfs/dbraw/zinc/07/21/38/168072138.db2.gz RNDXNZLSLYKBAX-UHFFFAOYSA-N 0 0 148.165 1.870 50 0 ADAARN CNc1ncccc1Br 34551106 168072164 /nfs/dbraw/zinc/07/21/64/168072164.db2.gz LXCXEEQZSDKPKQ-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1nccc(C(F)(F)F)n1 44713477 168072246 /nfs/dbraw/zinc/07/22/46/168072246.db2.gz WIQCREASEVWQBF-UHFFFAOYSA-N 0 0 177.129 1.537 50 0 ADAARN CNc1ncc(C(F)(F)F)cc1N 20286841 168072287 /nfs/dbraw/zinc/07/22/87/168072287.db2.gz RLRUNZFXEAZVIT-UHFFFAOYSA-N 0 0 191.156 1.724 50 0 in-vitro ADAARN CNc1nc(SC)ncc1C=O 2527302 168072396 /nfs/dbraw/zinc/07/23/96/168072396.db2.gz WGUCZWYLSKPURM-UHFFFAOYSA-N 0 0 183.236 1.053 50 0 in-vitro ADAARN CNc1ncccc1OC(C)C 14806947 168072400 /nfs/dbraw/zinc/07/24/00/168072400.db2.gz VWTYAZXLSMZYQU-UHFFFAOYSA-N 0 0 166.224 1.911 50 0 ADAARN CNc1ncc(C(C)=O)s1 1399953 168072503 /nfs/dbraw/zinc/07/25/03/168072503.db2.gz PERJPWBBSJQZKA-UHFFFAOYSA-N 0 0 156.210 1.387 50 0 ADAARN CNc1ncccc1Cl 21510803 168072557 /nfs/dbraw/zinc/07/25/57/168072557.db2.gz URNJJUZDJRFLQW-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN CNc1nc2ccccc2[nH]1 39693 168072616 /nfs/dbraw/zinc/07/26/16/168072616.db2.gz ALBBQFWHUCTZFM-UHFFFAOYSA-N 0 0 147.181 1.605 50 0 in-vitro ADAARN CNc1ncc(Br)s1 49584902 168072739 /nfs/dbraw/zinc/07/27/39/168072739.db2.gz UMAGIJRKXXQSNN-UHFFFAOYSA-N 0 0 193.069 1.947 50 0 in-vitro ADAARN CNc1ncc(Cl)cn1 39053217 168072742 /nfs/dbraw/zinc/07/27/42/168072742.db2.gz HJQRIUZBLSDIAJ-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 ADAARN CNc1ncc(Cl)s1 78730917 168072776 /nfs/dbraw/zinc/07/27/76/168072776.db2.gz AURZOMYJKGRSBC-UHFFFAOYSA-N 0 0 148.618 1.838 50 0 in-vitro ADAARN CNc1ncccc1F 39050775 168072783 /nfs/dbraw/zinc/07/27/83/168072783.db2.gz AMVFJTOQPSFLIL-UHFFFAOYSA-N 0 0 126.134 1.262 50 0 in-vitro ADAARN CNc1ncc(F)cc1F 104450865 168072785 /nfs/dbraw/zinc/07/27/85/168072785.db2.gz JFJSPSOSOUTIFW-UHFFFAOYSA-N 0 0 144.124 1.402 50 0 in-vitro ADAARN CNc1ncc(N)cc1Cl 52507704 168072896 /nfs/dbraw/zinc/07/28/96/168072896.db2.gz BHJNNOVZXUAUBO-UHFFFAOYSA-N 0 0 157.604 1.359 50 0 ADAARN CNc1nc2cc(OC)ccc2o1 62519953 168072920 /nfs/dbraw/zinc/07/29/20/168072920.db2.gz PCRBGUFGKVOFRC-UHFFFAOYSA-N 0 0 178.191 1.878 50 0 ADAARN CNc1ncccc1OC 26895946 168072938 /nfs/dbraw/zinc/07/29/38/168072938.db2.gz GOMBDEGBFABWLJ-UHFFFAOYSA-N 0 0 138.170 1.132 50 0 in-vitro ADAARN CNc1nc(N2CCCC2)ncc1F 4753788 168072980 /nfs/dbraw/zinc/07/29/80/168072980.db2.gz VVRJUHWRWDOBMR-UHFFFAOYSA-N 0 0 196.229 1.258 50 0 ADAARN CNc1nc2ccccc2n1C 2541024 168072991 /nfs/dbraw/zinc/07/29/91/168072991.db2.gz SDXJSNHZYJUECQ-UHFFFAOYSA-N 0 0 161.208 1.615 50 0 in-vitro ADAARN CNc1nccs1 19872627 168073114 /nfs/dbraw/zinc/07/31/14/168073114.db2.gz DWVCPSQPTSNMRX-UHFFFAOYSA-N 0 0 114.173 1.185 50 0 ADAARN CNc1nnc(-c2ccco2)s1 151220 168073195 /nfs/dbraw/zinc/07/31/95/168073195.db2.gz QPNKKRHSYLYLDX-UHFFFAOYSA-N 0 0 181.220 1.840 50 0 ADAARN CNc1nnccc1Br 95628536 168073228 /nfs/dbraw/zinc/07/32/28/168073228.db2.gz YLKMMHJLDGHZEL-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CN=c1scc(-c2ccco2)n1C 392121 168073458 /nfs/dbraw/zinc/07/34/58/168073458.db2.gz TZHSFVYGBVIHPX-UHFFFAOYSA-O 0 0 195.267 1.874 50 0 ADAARN CNc1nnnn1-c1ccccc1C 1742203 168073560 /nfs/dbraw/zinc/07/35/60/168073560.db2.gz VJVCEIBVIWOESW-UHFFFAOYSA-N 0 0 189.222 1.012 50 0 ADAARN CNc1ncnc2ccsc12 37375056 168073591 /nfs/dbraw/zinc/07/35/91/168073591.db2.gz AZPMALJVBUIZFS-UHFFFAOYSA-N 0 0 165.221 1.733 50 0 in-vitro ADAARN CNc1nncn1-c1ccccc1 88613706 168073671 /nfs/dbraw/zinc/07/36/71/168073671.db2.gz ANDYGBOQJUVFRF-UHFFFAOYSA-N 0 0 174.207 1.309 50 0 in-vitro ADAARN CNc1nnc(C(F)(F)F)s1 1048662 168073682 /nfs/dbraw/zinc/07/36/82/168073682.db2.gz ARAFQFMXQDBEPU-UHFFFAOYSA-N 0 0 183.158 1.599 50 0 in-vitro ADAARN CNc1nnc(-c2cccnc2)s1 5000257 168073694 /nfs/dbraw/zinc/07/36/94/168073694.db2.gz ZDAIDOWXXPXXLQ-UHFFFAOYSA-N 0 0 192.247 1.642 50 0 ADAARN CO/C=C/C(F)(F)F 2525274 168073713 /nfs/dbraw/zinc/07/37/13/168073713.db2.gz BGHDVJGMEWAMPO-NSCUHMNNSA-N 0 0 126.077 1.709 50 0 in-vitro ADAARN CNc1nnc(-c2ccccc2)o1 34088134 168073763 /nfs/dbraw/zinc/07/37/63/168073763.db2.gz SRHDLCLWPJHIPF-UHFFFAOYSA-N 0 0 175.191 1.778 50 0 ADAARN CNc1nnc(-c2ccncc2)s1 374363 168073795 /nfs/dbraw/zinc/07/37/95/168073795.db2.gz WGYVCDAYEBIDET-UHFFFAOYSA-N 0 0 192.247 1.642 50 0 ADAARN CNc1snc(C)c1C(=O)OC 72266233 168073897 /nfs/dbraw/zinc/07/38/97/168073897.db2.gz VBLKZVUEMDJSJA-UHFFFAOYSA-N 0 0 186.236 1.280 50 0 in-vitro ADAARN CNc1ncncc1Br 343403 168073916 /nfs/dbraw/zinc/07/39/16/168073916.db2.gz ZRTRFVAUWLQCLV-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CNc1nnc(C2CC2)s1 41650616 168074003 /nfs/dbraw/zinc/07/40/03/168074003.db2.gz IXHHQNQBJBSEFT-UHFFFAOYSA-N 0 0 155.226 1.457 50 0 in-vitro ADAARN CNc1nnc(C(C)(C)C)s1 5355833 168074161 /nfs/dbraw/zinc/07/41/61/168074161.db2.gz UMEJBYJALNGUQF-UHFFFAOYSA-N 0 0 171.269 1.877 50 0 ADAARN CNc1nccnc1Cl 43537555 168074330 /nfs/dbraw/zinc/07/43/30/168074330.db2.gz CLVOWQGBRGLTBC-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN CNc1ncnc2ccccc12 1699233 168074413 /nfs/dbraw/zinc/07/44/13/168074413.db2.gz ALMFHIAFDWANJI-UHFFFAOYSA-N 0 0 159.192 1.672 50 0 in-vitro ADAARN CNc1nnc(C(C)C)s1 39140567 168074530 /nfs/dbraw/zinc/07/45/30/168074530.db2.gz BBLUGQBCSCBONW-UHFFFAOYSA-N 0 0 157.242 1.703 50 0 in-vitro ADAARN CO/C=C\C(F)(F)F 8698287 168075558 /nfs/dbraw/zinc/07/55/58/168075558.db2.gz BGHDVJGMEWAMPO-IHWYPQMZSA-N 0 0 126.077 1.709 50 0 in-vitro ADAARN CO/C=C/c1cncs1 299805363 168075674 /nfs/dbraw/zinc/07/56/74/168075674.db2.gz KJOYCSJLHPOLGX-NSCUHMNNSA-N 0 0 141.195 1.760 50 0 ADAARN COC(=N)c1ccc(C)cc1 37927967 168076188 /nfs/dbraw/zinc/07/61/88/168076188.db2.gz IMIWDCNFWJFIKT-UHFFFAOYSA-N 0 0 149.193 1.967 50 0 ADAARN COC(=N)C[C@H]1CCOC1 157506498 168076207 /nfs/dbraw/zinc/07/62/07/168076207.db2.gz OULUITAUHPBKQV-ZCFIWIBFSA-N 0 0 143.186 1.037 50 0 in-vitro ADAARN COC(=O)C(=O)Cc1cccs1 32007764 168076213 /nfs/dbraw/zinc/07/62/13/168076213.db2.gz DIJMGSLLTIWVGC-ALCCZGGFSA-N 0 0 184.216 1.820 50 0 ADAARN COC(=N)c1cccc(C)n1 39051628 168076269 /nfs/dbraw/zinc/07/62/69/168076269.db2.gz WSBUTZAETFXDTQ-UHFFFAOYSA-N 0 0 150.181 1.362 50 0 ADAARN COC(=O)/C=C(\C)N1CCCC1 11592482 168076440 /nfs/dbraw/zinc/07/64/40/168076440.db2.gz UTIVUPFHBDCEGI-BQYQJAHWSA-N 0 0 169.224 1.159 50 0 ADAARN COC(=N)Cc1ccccc1 100067805 168076453 /nfs/dbraw/zinc/07/64/53/168076453.db2.gz GKRCMFSWPXMFMA-UHFFFAOYSA-N 0 0 149.193 1.853 50 0 ADAARN COC(=N)C[C@@H]1CCOC1 157506349 168076724 /nfs/dbraw/zinc/07/67/24/168076724.db2.gz OULUITAUHPBKQV-LURJTMIESA-N 0 0 143.186 1.037 50 0 in-vitro ADAARN COC(=N)c1ccncc1 38000597 168076910 /nfs/dbraw/zinc/07/69/10/168076910.db2.gz NJHSZWGAZDIXPZ-UHFFFAOYSA-N 0 0 136.154 1.053 50 0 ADAARN COC(=N)c1ccc(OC)cn1 95495997 168076960 /nfs/dbraw/zinc/07/69/60/168076960.db2.gz NDLODASPEGKKNF-UHFFFAOYSA-N 0 0 166.180 1.062 50 0 ADAARN COC(=O)/C(C)=C/Br 12416531 168077055 /nfs/dbraw/zinc/07/70/55/168077055.db2.gz HQKAHZMYDADHPE-ONEGZZNKSA-N 0 0 179.013 1.458 50 0 ADAARN COC(=N)c1nc2ccccc2o1 34925155 168077113 /nfs/dbraw/zinc/07/71/13/168077113.db2.gz ZKRHPRACUIWAPS-UHFFFAOYSA-N 0 0 176.175 1.800 50 0 ADAARN COC(=N)c1ccccn1 5354018 168077119 /nfs/dbraw/zinc/07/71/19/168077119.db2.gz NEGQCMNHXHSFGU-UHFFFAOYSA-N 0 0 136.154 1.053 50 0 in-vitro ADAARN COC(=N)c1ccccc1 100009446 168077129 /nfs/dbraw/zinc/07/71/29/168077129.db2.gz SISQKQNJHCDULL-UHFFFAOYSA-N 0 0 135.166 1.658 50 0 in-vitro ADAARN COC(=N)c1cccs1 100223036 168077418 /nfs/dbraw/zinc/07/74/18/168077418.db2.gz XNOKHLOMKSJULZ-UHFFFAOYSA-N 0 0 141.195 1.720 50 0 in-vitro ADAARN COC(=N)c1cccnc1 37927972 168077557 /nfs/dbraw/zinc/07/75/57/168077557.db2.gz BQIHHVXYCMFSEV-UHFFFAOYSA-N 0 0 136.154 1.053 50 0 ADAARN COC(=O)/C=C(/C)C1CC1 38522643 168077565 /nfs/dbraw/zinc/07/75/65/168077565.db2.gz HYAJWENQEZKGNL-WAYWQWQTSA-N 0 0 140.182 1.516 50 0 ADAARN COC(=O)C=C(C)NCc1ccco1 16034939 168077591 /nfs/dbraw/zinc/07/75/91/168077591.db2.gz YCRBBFBOJCVEKK-SOFGYWHQSA-N 0 0 195.218 1.446 50 0 ADAARN COC(=O)/C=C/c1ccccc1N 74938012 168077771 /nfs/dbraw/zinc/07/77/71/168077771.db2.gz TUQBDQPPBVABFN-VOTSOKGWSA-N 0 0 177.203 1.455 50 0 ADAARN COC(=O)/C=C/C(F)(F)F 158099 168077909 /nfs/dbraw/zinc/07/79/09/168077909.db2.gz DMMZYYLXAGRBDO-NSCUHMNNSA-N 0 0 154.087 1.278 50 0 in-vitro ADAARN COC(=O)/C=C/C1CCCC1 38778462 168077962 /nfs/dbraw/zinc/07/79/62/168077962.db2.gz DKBNVGOWHNOALZ-VOTSOKGWSA-N 0 0 154.209 1.906 50 0 in-vitro ADAARN COC(=O)/C=C\C(F)(F)F 31429635 168078086 /nfs/dbraw/zinc/07/80/86/168078086.db2.gz DMMZYYLXAGRBDO-IHWYPQMZSA-N 0 0 154.087 1.278 50 0 ADAARN COC(=O)/C=C/c1cccc(N)c1 39220088 168078102 /nfs/dbraw/zinc/07/81/02/168078102.db2.gz VCSGRXIKJCLEAN-AATRIKPKSA-N 0 0 177.203 1.455 50 0 ADAARN COC(=O)/C=C\c1ccncc1 12410293 168078135 /nfs/dbraw/zinc/07/81/35/168078135.db2.gz LDVKAIRVYWBGHI-IHWYPQMZSA-N 0 0 163.176 1.268 50 0 ADAARN COC(=O)/C=C\c1ccc(O)cc1 13549918 168078155 /nfs/dbraw/zinc/07/81/55/168078155.db2.gz NITWSHWHQAQBAW-DAXSKMNVSA-N 0 0 178.187 1.578 50 0 biogenic,in-vitro ADAARN COC(=O)/C=C/c1cc(O)ccc1O 2504592 168078168 /nfs/dbraw/zinc/07/81/68/168078168.db2.gz BQCNSTFWSKOWMA-GORDUTHDSA-N 0 0 194.186 1.284 50 0 biogenic,in-vitro ADAARN COC(=O)/C=C/c1ccncc1 8626742 168078225 /nfs/dbraw/zinc/07/82/25/168078225.db2.gz LDVKAIRVYWBGHI-NSCUHMNNSA-N 0 0 163.176 1.268 50 0 in-vitro ADAARN COC(=O)/C=C/C(C)(C)C 33842467 168078242 /nfs/dbraw/zinc/07/82/42/168078242.db2.gz QXLWRINPDMKVHW-AATRIKPKSA-N 0 0 142.198 1.762 50 0 ADAARN COC(=O)/C=C\Br 13379807 168078338 /nfs/dbraw/zinc/07/83/38/168078338.db2.gz HGOGNLOBEAIJAM-IHWYPQMZSA-N 0 0 164.986 1.068 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccccn1 39241550 168078353 /nfs/dbraw/zinc/07/83/53/168078353.db2.gz CPRVUFHSLSLFOF-AATRIKPKSA-N 0 0 163.176 1.268 50 0 ADAARN COC(=O)/C=C/c1cncc(OC)c1 35270414 168078428 /nfs/dbraw/zinc/07/84/28/168078428.db2.gz WRAKFCLGWVROJC-ONEGZZNKSA-N 0 0 193.202 1.276 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccc(C=O)cc1 2530989 168078462 /nfs/dbraw/zinc/07/84/62/168078462.db2.gz KVXMLLMZXPRPNG-VOTSOKGWSA-N 0 0 190.198 1.685 50 0 in-vitro ADAARN COC(=O)/C=C/c1cccc(O)c1 5996754 168078532 /nfs/dbraw/zinc/07/85/32/168078532.db2.gz PKALKWFZXXGNJD-AATRIKPKSA-N 0 0 178.187 1.578 50 0 in-vitro ADAARN COC(=O)/C=C/C(=O)OC(C)(C)C 38234671 168078580 /nfs/dbraw/zinc/07/85/80/168078580.db2.gz LEKWCGTZPGQABT-AATRIKPKSA-N 0 0 186.207 1.057 50 0 ADAARN COC(=O)/C=C/c1cc[nH]c1 3053618 168078582 /nfs/dbraw/zinc/07/85/82/168078582.db2.gz LRGLUDDXROSBIO-NSCUHMNNSA-N 0 0 151.165 1.201 50 0 ADAARN COC(=O)/C=C/c1cccc(OC)c1 14504896 168078671 /nfs/dbraw/zinc/07/86/71/168078671.db2.gz NDMAAKFMVKZYIV-VOTSOKGWSA-N 0 0 192.214 1.881 50 0 in-vitro ADAARN COC(=O)/C=C/c1cc(C)cnc1N 66054209 168078678 /nfs/dbraw/zinc/07/86/78/168078678.db2.gz CPHYEAKEGDBOMK-ONEGZZNKSA-N 0 0 192.218 1.158 50 0 ADAARN COC(=O)/C=C/c1ccc(OC)cc1 1633880 168078702 /nfs/dbraw/zinc/07/87/02/168078702.db2.gz VEZIKIAGFYZTCI-VMPITWQZSA-N 0 0 192.214 1.881 50 0 endogenous,in-man ADAARN COC(=O)/C=C/c1ccc[nH]1 39378898 168078706 /nfs/dbraw/zinc/07/87/06/168078706.db2.gz FWODYBSMOMHLDY-SNAWJCMRSA-N 0 0 151.165 1.201 50 0 ADAARN COC(=O)/C=C/C1CCC1 94332969 168078730 /nfs/dbraw/zinc/07/87/30/168078730.db2.gz YYPDYEYCJYMCBP-AATRIKPKSA-N 0 0 140.182 1.516 50 0 ADAARN COC(=O)/C=C/CC(C)C 2508322 168078794 /nfs/dbraw/zinc/07/87/94/168078794.db2.gz KNSMNULJDOTFMN-GQCTYLIASA-N 0 0 142.198 1.762 50 0 ADAARN COC(=O)/C=C/Cc1ccccc1 34589273 168078821 /nfs/dbraw/zinc/07/88/21/168078821.db2.gz RQGQILSLSHKEMT-WEVVVXLNSA-N 0 0 176.215 1.958 50 0 ADAARN COC(=O)C=Cc1ccc(C(C)=O)o1 4543013 168078848 /nfs/dbraw/zinc/07/88/48/168078848.db2.gz WHLVOEPZAXKRMA-GQCTYLIASA-N 0 0 194.186 1.668 50 0 ADAARN COC(=O)/C=C/c1ccc(O)cc1 153731 168078860 /nfs/dbraw/zinc/07/88/60/168078860.db2.gz NITWSHWHQAQBAW-QPJJXVBHSA-N 0 0 178.187 1.578 50 0 biogenic,in-vitro ADAARN COC(=O)/C=C/c1ccccc1C=O 75579535 168078994 /nfs/dbraw/zinc/07/89/94/168078994.db2.gz FECOKXYSVFVXRX-VOTSOKGWSA-N 0 0 190.198 1.685 50 0 ADAARN COC(=O)/C=C/c1cnccc1Cl 39961340 168079039 /nfs/dbraw/zinc/07/90/39/168079039.db2.gz VIGHFUPVCJZKGK-NSCUHMNNSA-N 0 0 197.621 1.921 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccccc1 896129 168079047 /nfs/dbraw/zinc/07/90/47/168079047.db2.gz CCRCUPLGCSFEDV-BQYQJAHWSA-N 0 0 162.188 1.873 50 0 in-vitro,metabolite ADAARN COC(=O)/C=C/c1ccccc1O 2566141 168079055 /nfs/dbraw/zinc/07/90/55/168079055.db2.gz YMXREWKKROWOSO-VOTSOKGWSA-N 0 0 178.187 1.578 50 0 in-vitro ADAARN COC(=O)/C=C/c1cccs1 161175 168079077 /nfs/dbraw/zinc/07/90/77/168079077.db2.gz HKVOGMDMMCLQFJ-SNAWJCMRSA-N 0 0 168.217 1.934 50 0 in-vitro ADAARN COC(=O)C=CNc1ccccc1 17003606 168079110 /nfs/dbraw/zinc/07/91/10/168079110.db2.gz DLMNOVFTAIOSQN-BQYQJAHWSA-N 0 0 177.203 1.785 50 0 ADAARN COC(=O)/C=C\c1ccsc1 27645338 168079118 /nfs/dbraw/zinc/07/91/18/168079118.db2.gz ZBUKIESAKFXOHF-IHWYPQMZSA-N 0 0 168.217 1.934 50 0 in-vitro ADAARN COC(=O)C=C(N)c1ccccc1 39235180 168079125 /nfs/dbraw/zinc/07/91/25/168079125.db2.gz KMNFUCPXSBCOOU-CLFYSBASSA-N 0 0 177.203 1.159 50 0 in-vitro ADAARN COC(=O)/C=C/C(C)C 153588 168079167 /nfs/dbraw/zinc/07/91/67/168079167.db2.gz YVOAQDZUARKSRL-SNAWJCMRSA-N 0 0 128.171 1.372 50 0 ADAARN COC(=O)/C=C/C1CC1 34326548 168079170 /nfs/dbraw/zinc/07/91/70/168079170.db2.gz IPOOZKZLEDMDSB-SNAWJCMRSA-N 0 0 126.155 1.126 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccsc1 26896163 168079186 /nfs/dbraw/zinc/07/91/86/168079186.db2.gz ZBUKIESAKFXOHF-NSCUHMNNSA-N 0 0 168.217 1.934 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccc(C=O)o1 34413915 168079194 /nfs/dbraw/zinc/07/91/94/168079194.db2.gz FFLWSNRTEOHONR-SNAWJCMRSA-N 0 0 180.159 1.278 50 0 in-vitro ADAARN COC(=O)/C=C/c1ccccc1OC 14504883 168079210 /nfs/dbraw/zinc/07/92/10/168079210.db2.gz FCMNDLLGEGVMQQ-BQYQJAHWSA-N 0 0 192.214 1.881 50 0 in-vitro ADAARN COC(=O)C=C1CCCCCN1 39216436 168079227 /nfs/dbraw/zinc/07/92/27/168079227.db2.gz MDEQSBWUWZBGQO-FPLPWBNLSA-N 0 0 169.224 1.207 50 0 ADAARN COC(=O)/C=C/c1cccnc1 1736730 168079243 /nfs/dbraw/zinc/07/92/43/168079243.db2.gz APCQGKVIYRVRKN-SNAWJCMRSA-N 0 0 163.176 1.268 50 0 ADAARN COC(=O)/C=C/c1ccc(Cl)nc1 12417267 168079249 /nfs/dbraw/zinc/07/92/49/168079249.db2.gz CMWAMJBCWMMGCH-HWKANZROSA-N 0 0 197.621 1.921 50 0 ADAARN COC(=O)/C=C\CC(C)C 31362289 168079274 /nfs/dbraw/zinc/07/92/74/168079274.db2.gz KNSMNULJDOTFMN-XQRVVYSFSA-N 0 0 142.198 1.762 50 0 ADAARN COC(=O)/C=C\c1cc(O)ccc1O 13719806 168079295 /nfs/dbraw/zinc/07/92/95/168079295.db2.gz BQCNSTFWSKOWMA-DJWKRKHSSA-N 0 0 194.186 1.284 50 0 in-vitro ADAARN COC(=O)C(C)(C)C 391896 168079503 /nfs/dbraw/zinc/07/95/03/168079503.db2.gz CNMFHDIDIMZHKY-UHFFFAOYSA-N 0 0 116.160 1.206 50 0 in-vitro ADAARN COC(=O)C(=O)c1cccc(Cl)c1 95729533 168079516 /nfs/dbraw/zinc/07/95/16/168079516.db2.gz LLOQGKAPBBNIPV-UHFFFAOYSA-N 0 0 198.605 1.696 50 0 ADAARN COC(=O)C(C)(C)c1ccc(N)cc1 32171324 168079533 /nfs/dbraw/zinc/07/95/33/168079533.db2.gz VQEFHQYENHWZHN-UHFFFAOYSA-N 0 0 193.246 1.719 50 0 ADAARN COC(=O)C(Cl)=C1CC1 1629090 168079534 /nfs/dbraw/zinc/07/95/34/168079534.db2.gz JHISBEHOSHGCCJ-UHFFFAOYSA-N 0 0 146.573 1.446 50 0 ADAARN COC(=O)C(F)(F)Br 14628562 168079539 /nfs/dbraw/zinc/07/95/39/168079539.db2.gz IOBCLXSGWMFVQJ-UHFFFAOYSA-N 0 0 188.955 1.147 50 0 in-vitro ADAARN COC(=O)C(F)(F)C(F)(F)Cl 2530825 168079544 /nfs/dbraw/zinc/07/95/44/168079544.db2.gz YHMRYDXPCZSESQ-UHFFFAOYSA-N 0 0 194.511 1.626 50 0 in-vitro ADAARN COC(=O)C(F)=C(F)F 2555202 168079622 /nfs/dbraw/zinc/07/96/22/168079622.db2.gz LOYYAPWQNHOYQA-UHFFFAOYSA-N 0 0 140.060 1.237 50 0 in-vitro ADAARN COC(=O)C(C)(C)c1cccc(N)c1 98095600 168079692 /nfs/dbraw/zinc/07/96/92/168079692.db2.gz RFTOFJJRLNMARC-UHFFFAOYSA-N 0 0 193.246 1.719 50 0 ADAARN COC(=O)C(C)(C)NCC(C)C 37085306 168079799 /nfs/dbraw/zinc/07/97/99/168079799.db2.gz GBHRDLRGJKFSAA-UHFFFAOYSA-N 0 0 173.256 1.184 50 0 ADAARN COC(=O)C(F)(F)c1ccccc1 39250268 168079804 /nfs/dbraw/zinc/07/98/04/168079804.db2.gz VWHZGGBEUOYQJC-UHFFFAOYSA-N 0 0 186.157 1.951 50 0 ADAARN COC(=O)C(=O)c1cccs1 34408223 168079949 /nfs/dbraw/zinc/07/99/49/168079949.db2.gz TWMBHJJCUUXOKM-UHFFFAOYSA-N 0 0 170.189 1.104 50 0 in-vitro ADAARN COC(=O)C(=O)c1ccsc1 140300790 168079999 /nfs/dbraw/zinc/07/99/99/168079999.db2.gz WXJHRBGDHJRFBK-UHFFFAOYSA-N 0 0 170.189 1.104 50 0 in-vitro ADAARN COC(=O)C(Br)=C(C)C 32301959 168080011 /nfs/dbraw/zinc/08/00/11/168080011.db2.gz GRFXWQHNWFFNKW-UHFFFAOYSA-N 0 0 193.040 1.848 50 0 in-vitro ADAARN COC(=O)C(=O)c1ccc(C)cc1 36466581 168080055 /nfs/dbraw/zinc/08/00/55/168080055.db2.gz IGFZBRICJIHTBI-UHFFFAOYSA-N 0 0 178.187 1.351 50 0 ADAARN COC(=O)C(C)(C)C(F)(F)F 71257002 168080070 /nfs/dbraw/zinc/08/00/70/168080070.db2.gz ZVXAFVCHEIPHDR-UHFFFAOYSA-N 0 0 170.130 1.748 50 0 in-vitro ADAARN COC(=O)C(=O)CCc1ccccc1 6745583 168080156 /nfs/dbraw/zinc/08/01/56/168080156.db2.gz DMZGURNRYOUAGC-UHFFFAOYSA-N 0 0 192.214 1.361 50 0 in-vitro ADAARN COC(=O)C(=O)Nc1ccc(C)cc1 32626937 168080173 /nfs/dbraw/zinc/08/01/73/168080173.db2.gz WKCBGTDLRXXYDR-UHFFFAOYSA-N 0 0 193.202 1.107 50 0 in-vitro ADAARN COC(=O)C(C)(C)Cl 3617629 168080177 /nfs/dbraw/zinc/08/01/77/168080177.db2.gz GJWBUVKJZQLZNB-UHFFFAOYSA-N 0 0 136.578 1.177 50 0 in-vitro ADAARN COC(=O)C(=O)c1ccccc1 2166852 168080246 /nfs/dbraw/zinc/08/02/46/168080246.db2.gz YLHXLHGIAMFFBU-UHFFFAOYSA-N 0 0 164.160 1.042 50 0 in-vitro ADAARN COC(=O)C1(Br)CCC1 32136454 168080285 /nfs/dbraw/zinc/08/02/85/168080285.db2.gz KOKFKKDTWBKYTQ-UHFFFAOYSA-N 0 0 193.040 1.477 50 0 in-vitro ADAARN COC(=O)C(=O)c1ccc(Cl)cc1 3080827 168080309 /nfs/dbraw/zinc/08/03/09/168080309.db2.gz XPBYSJXJFOJSBR-UHFFFAOYSA-N 0 0 198.605 1.696 50 0 in-vitro ADAARN COC(=O)C1(Br)CC1 40571973 168080590 /nfs/dbraw/zinc/08/05/90/168080590.db2.gz RESWQIUWQHUEAW-UHFFFAOYSA-N 0 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1.353 50 0 ADAARN COC(=O)C(=O)c1ccc(OC)cc1 2145127 168080988 /nfs/dbraw/zinc/08/09/88/168080988.db2.gz DDRPUCDBTNWIFK-UHFFFAOYSA-N 0 0 194.186 1.051 50 0 ADAARN COC(=O)C(F)(F)[Si](C)(C)C 169806464 168081169 /nfs/dbraw/zinc/08/11/69/168081169.db2.gz VPZLQLUPQNABCB-UHFFFAOYSA-N 0 0 182.242 1.672 50 0 ADAARN COC(=O)C(=C(F)F)C(F)(F)F 2031428 168081190 /nfs/dbraw/zinc/08/11/90/168081190.db2.gz MRJFAPJDIVTPJG-UHFFFAOYSA-N 0 0 190.067 1.872 50 0 ADAARN COC(=O)C1(c2ccc(N)cc2)CC1 90513046 168081386 /nfs/dbraw/zinc/08/13/86/168081386.db2.gz HHUXVTQTBMIHPK-UHFFFAOYSA-N 0 0 191.230 1.473 50 0 in-vitro ADAARN COC(=O)C1(C(F)(F)F)CC1 12359083 168081466 /nfs/dbraw/zinc/08/14/66/168081466.db2.gz PAWUSHZXEZPDBE-UHFFFAOYSA-N 0 0 168.114 1.502 50 0 in-vitro ADAARN COC(=O)C12CCC(CO)(CC1)CC2 66354245 168081648 /nfs/dbraw/zinc/08/16/48/168081648.db2.gz CNDFZCWNUACFHZ-UHFFFAOYSA-N 0 0 198.262 1.492 50 0 ADAARN COC(=O)C12CCC(CO)(CC1)C2 107264449 168082015 /nfs/dbraw/zinc/08/20/15/168082015.db2.gz 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VBWUCSBYJCNJKO-UHFFFAOYSA-N 0 0 164.151 1.595 50 0 ADAARN COC(=O)C1(c2ccncc2)CC1 82046578 168082400 /nfs/dbraw/zinc/08/24/00/168082400.db2.gz CDHBUZQETVZTMA-UHFFFAOYSA-N 0 0 177.203 1.286 50 0 ADAARN COC(=O)C1(c2ccccc2)CC1 15014923 168082525 /nfs/dbraw/zinc/08/25/25/168082525.db2.gz MVHLBUKYYVVZMF-UHFFFAOYSA-N 0 0 176.215 1.891 50 0 in-vitro ADAARN COC(=O)C1(c2ccc(O)cc2)CC1 116248802 168082620 /nfs/dbraw/zinc/08/26/20/168082620.db2.gz VWBFDRBGHCPJFL-UHFFFAOYSA-N 0 0 192.214 1.597 50 0 in-vitro ADAARN COC(=O)C1=CC(C)(C)C1 39087290 168082677 /nfs/dbraw/zinc/08/26/77/168082677.db2.gz OMEOZSYTDFVFCW-UHFFFAOYSA-N 0 0 140.182 1.516 50 0 ADAARN COC(=O)C1=CCCCC1 4284512 168082713 /nfs/dbraw/zinc/08/27/13/168082713.db2.gz KXPWRCPEMHIZGU-UHFFFAOYSA-N 0 0 140.182 1.660 50 0 in-vitro ADAARN COC(=O)C1(C)CCC(=O)CC1 39247635 168082723 /nfs/dbraw/zinc/08/27/23/168082723.db2.gz DNTGELMQRSNFPO-UHFFFAOYSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C1CCSCC1 12370685 168082957 /nfs/dbraw/zinc/08/29/57/168082957.db2.gz OCBOIQWPCVXVKT-UHFFFAOYSA-N 0 0 160.238 1.303 50 0 in-vitro ADAARN COC(=O)C1=CCc2ccccc21 153748 168082983 /nfs/dbraw/zinc/08/29/83/168082983.db2.gz MLCZDADAEVAQBF-UHFFFAOYSA-N 0 0 174.199 1.799 50 0 in-vitro ADAARN COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 39340954 168083034 /nfs/dbraw/zinc/08/30/34/168083034.db2.gz SZSHRSFTBWQNMV-LOKLDPHHSA-N 0 0 188.226 1.704 50 0 ADAARN COC(=O)CC(=O)CCC=C(C)C 36056249 168083118 /nfs/dbraw/zinc/08/31/18/168083118.db2.gz KBSCGAWMTGHTPV-UHFFFAOYSA-N 0 0 184.235 1.865 50 0 ADAARN COC(=O)CC(=O)Cc1ccsc1 48623122 168083139 /nfs/dbraw/zinc/08/31/39/168083139.db2.gz AZWNCGUZGRNKTJ-UHFFFAOYSA-N 0 0 198.243 1.423 50 0 ADAARN COC(=O)C1CC2(C1)CC(F)(F)C2 95742877 168083162 /nfs/dbraw/zinc/08/31/62/168083162.db2.gz NMHRSPYFJMDXJG-UHFFFAOYSA-N 0 0 190.189 1.985 50 0 ADAARN COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216378207 168083174 /nfs/dbraw/zinc/08/31/74/168083174.db2.gz SZSHRSFTBWQNMV-HJGDQZAQSA-N 0 0 188.226 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/nfs/dbraw/zinc/08/56/96/168085696.db2.gz NPKKJVGBLQLQQF-UHFFFAOYSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN COC(=O)CCC(=O)C(C)C 34540125 168085806 /nfs/dbraw/zinc/08/58/06/168085806.db2.gz HQESBEBOAFJVCN-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 ADAARN COC(=O)CCC(=O)c1cccs1 49811879 168085866 /nfs/dbraw/zinc/08/58/66/168085866.db2.gz OGQYPEWQHTZIJI-UHFFFAOYSA-N 0 0 198.243 1.884 50 0 ADAARN COC(=O)CC1CCCC1 36407484 168085918 /nfs/dbraw/zinc/08/59/18/168085918.db2.gz ILSNISVKFYYCCE-UHFFFAOYSA-N 0 0 142.198 1.740 50 0 ADAARN COC(=O)CC(C)(C)CC(=O)OC 1654084 168086071 /nfs/dbraw/zinc/08/60/71/168086071.db2.gz NPEAPWIQJBAJIO-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 ADAARN COC(=O)CCCC[C@H](C)C(C)=O 79107618 168086117 /nfs/dbraw/zinc/08/61/17/168086117.db2.gz JHXZNIABSDHLMR-QMMMGPOBSA-N 0 0 186.251 1.945 50 0 in-vitro ADAARN COC(=O)CCC(C)(C)C(=O)OC 5439957 168086140 /nfs/dbraw/zinc/08/61/40/168086140.db2.gz FNUCRTXRRVUFJJ-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 ADAARN COC(=O)CCCC[C@@H](C)C(C)=O 79107622 168086150 /nfs/dbraw/zinc/08/61/50/168086150.db2.gz JHXZNIABSDHLMR-MRVPVSSYSA-N 0 0 186.251 1.945 50 0 in-vitro ADAARN COC(=O)CCNc1ccc(C)cc1 35975835 168086422 /nfs/dbraw/zinc/08/64/22/168086422.db2.gz HKLXEDGHOJJTQM-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 in-vitro ADAARN COC(=O)CCOCc1ccccc1 1695040 168086618 /nfs/dbraw/zinc/08/66/18/168086618.db2.gz PLLAGNDLRNXFLU-UHFFFAOYSA-N 0 0 194.230 1.766 50 0 in-vitro ADAARN COC(=O)CCNc1cccc(F)c1 36985672 168086712 /nfs/dbraw/zinc/08/67/12/168086712.db2.gz OCZMIXKRODAPPN-UHFFFAOYSA-N 0 0 197.209 1.801 50 0 in-vitro ADAARN COC(=O)CCNc1cccc(C)n1 37753350 168086826 /nfs/dbraw/zinc/08/68/26/168086826.db2.gz GHPNFPVRTDNHJV-UHFFFAOYSA-N 0 0 194.234 1.365 50 0 in-vitro ADAARN COC(=O)CCC[C@H](C)C(=O)OC 2165732 168086941 /nfs/dbraw/zinc/08/69/41/168086941.db2.gz NWQGXNKQFIEUPY-ZETCQYMHSA-N 0 0 188.223 1.139 50 0 ADAARN COC(=O)CCNc1ccccc1 1727946 168087182 /nfs/dbraw/zinc/08/71/82/168087182.db2.gz TWAMXXLZDQNMCF-UHFFFAOYSA-N 0 0 179.219 1.662 50 0 in-vitro ADAARN COC(=O)CCOCC(C)C 34940723 168087328 /nfs/dbraw/zinc/08/73/28/168087328.db2.gz HRVMKMYSJMOANR-UHFFFAOYSA-N 0 0 160.213 1.222 50 0 ADAARN COC(=O)CCOC(F)(F)F 113294188 168087363 /nfs/dbraw/zinc/08/73/63/168087363.db2.gz YLRJDXIQQPRCNS-UHFFFAOYSA-N 0 0 172.102 1.086 50 0 in-vitro ADAARN COC(=O)CCNc1ccc(O)cc1 39988314 168087528 /nfs/dbraw/zinc/08/75/28/168087528.db2.gz UABLHBNVYKMVKQ-UHFFFAOYSA-N 0 0 195.218 1.367 50 0 in-vitro ADAARN COC(=O)CCOc1ccccc1N 42270659 168087665 /nfs/dbraw/zinc/08/76/65/168087665.db2.gz OYMZEACLXVGAAT-UHFFFAOYSA-N 0 0 195.218 1.211 50 0 in-vitro ADAARN COC(=O)CCCc1nccs1 238853321 168087708 /nfs/dbraw/zinc/08/77/08/168087708.db2.gz JAOMTJHEOWPNLM-UHFFFAOYSA-N 0 0 185.248 1.639 50 0 in-vitro ADAARN COC(=O)CCP(=O)(OC)OC 2508343 168088023 /nfs/dbraw/zinc/08/80/23/168088023.db2.gz DUCGXDQPWFCMNZ-UHFFFAOYSA-N 0 0 196.139 1.035 50 0 ADAARN COC(=O)CCNc1ccc(F)cc1 36671220 168088084 /nfs/dbraw/zinc/08/80/84/168088084.db2.gz AHVDRMRPNGCKHW-UHFFFAOYSA-N 0 0 197.209 1.801 50 0 ADAARN COC(=O)CCOc1ccccc1 393935 168088132 /nfs/dbraw/zinc/08/81/32/168088132.db2.gz VOLURMJMDOHTGE-UHFFFAOYSA-N 0 0 180.203 1.629 50 0 in-vitro ADAARN COC(=O)CCNc1ccccc1C 36671247 168088175 /nfs/dbraw/zinc/08/81/75/168088175.db2.gz YKXXJFNZHWXFKW-UHFFFAOYSA-N 0 0 193.246 1.970 50 0 in-vitro ADAARN COC(=O)CCC[C@@H](C)C(=O)OC 2165733 168088183 /nfs/dbraw/zinc/08/81/83/168088183.db2.gz NWQGXNKQFIEUPY-SSDOTTSWSA-N 0 0 188.223 1.139 50 0 ADAARN COC(=O)CCNc1ccccn1 332891 168088206 /nfs/dbraw/zinc/08/82/06/168088206.db2.gz CKZDJCJSSSCYFN-UHFFFAOYSA-N 0 0 180.207 1.057 50 0 in-vitro ADAARN COC(=O)CCCn1cccc1 88611459 168088255 /nfs/dbraw/zinc/08/82/55/168088255.db2.gz XXCAXYPWMFRHRP-UHFFFAOYSA-N 0 0 167.208 1.441 50 0 in-vitro ADAARN COC(=O)CC[C@H]1CCC[C@@H](C)C1=O 401962 168088451 /nfs/dbraw/zinc/08/84/51/168088451.db2.gz AMBRDGCMBMLDHE-RKDXNWHRSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)CCc1cccc(O)c1 1433361 168088531 /nfs/dbraw/zinc/08/85/31/168088531.db2.gz IIFOKIAATXLZIB-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 ADAARN COC(=O)CC[C@H]1CCC[C@H](C)C1=O 401961 168088542 /nfs/dbraw/zinc/08/85/42/168088542.db2.gz AMBRDGCMBMLDHE-DTWKUNHWSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)CCc1ccccc1O 153017 168088640 /nfs/dbraw/zinc/08/86/40/168088640.db2.gz YHXYRISRGHSPNV-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 ADAARN COC(=O)CCc1cccnc1 12360008 168088660 /nfs/dbraw/zinc/08/86/60/168088660.db2.gz FQRRQPZYIYAPAV-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 in-vitro ADAARN COC(=O)CC[C@H]1CCCO1 39947613 168088698 /nfs/dbraw/zinc/08/86/98/168088698.db2.gz GLKTYFYIRDOBNK-SSDOTTSWSA-N 0 0 158.197 1.119 50 0 in-vitro ADAARN COC(=O)CC[C@H]1CCCCO1 38234330 168088744 /nfs/dbraw/zinc/08/87/44/168088744.db2.gz GLECQTRZKVFYKT-MRVPVSSYSA-N 0 0 172.224 1.509 50 0 in-vitro ADAARN COC(=O)CCc1ccc(O)c(C)c1 34561763 168088754 /nfs/dbraw/zinc/08/87/54/168088754.db2.gz DKFGHMUHASBXES-UHFFFAOYSA-N 0 0 194.230 1.806 50 0 in-vitro ADAARN COC(=O)CC[C@@H]1CCCCO1 38234328 168088758 /nfs/dbraw/zinc/08/87/58/168088758.db2.gz GLECQTRZKVFYKT-QMMMGPOBSA-N 0 0 172.224 1.509 50 0 in-vitro ADAARN COC(=O)CCc1cccc(N)c1 38865522 168088849 /nfs/dbraw/zinc/08/88/49/168088849.db2.gz PITMSNMLUXCPLM-UHFFFAOYSA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN COC(=O)CC[C@H]1CCCCC1=O 398018 168088999 /nfs/dbraw/zinc/08/89/99/168088999.db2.gz NYUXNQYPEPSSAT-MRVPVSSYSA-N 0 0 184.235 1.699 50 0 ADAARN COC(=O)CCc1ccc(F)cc1 15014944 168089157 /nfs/dbraw/zinc/08/91/57/168089157.db2.gz XCRXMWBQKYTDFI-UHFFFAOYSA-N 0 0 182.194 1.931 50 0 in-vitro ADAARN COC(=O)CCn1nc(C)cc1C 9189805 168089168 /nfs/dbraw/zinc/08/91/68/168089168.db2.gz QFALMQGMKGACLP-UHFFFAOYSA-N 0 0 182.223 1.063 50 0 ADAARN COC(=O)CCc1c(C)n[nH]c1C 42206148 168089223 /nfs/dbraw/zinc/08/92/23/168089223.db2.gz JNDPYDSTBUHOHP-UHFFFAOYSA-N 0 0 182.223 1.132 50 0 in-vitro ADAARN COC(=O)CCc1c(C)nn(C)c1C 40162297 168089286 /nfs/dbraw/zinc/08/92/86/168089286.db2.gz UMSSKDLDIDBGOD-UHFFFAOYSA-N 0 0 196.250 1.143 50 0 ADAARN COC(=O)CCc1ccc(O)cc1C 34087528 168089290 /nfs/dbraw/zinc/08/92/90/168089290.db2.gz JHUHSBADMPWLGW-UHFFFAOYSA-N 0 0 194.230 1.806 50 0 ADAARN COC(=O)CC[C@@H]1CCC[C@H](C)C1=O 401959 168089318 /nfs/dbraw/zinc/08/93/18/168089318.db2.gz AMBRDGCMBMLDHE-IUCAKERBSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)CCc1ccsc1 33961491 168089478 /nfs/dbraw/zinc/08/94/78/168089478.db2.gz LLJVWSKVDFWWSJ-UHFFFAOYSA-N 0 0 170.233 1.854 50 0 in-vitro ADAARN COC(=O)CC[C@@H]1CCCO1 39947611 168089542 /nfs/dbraw/zinc/08/95/42/168089542.db2.gz GLKTYFYIRDOBNK-ZETCQYMHSA-N 0 0 158.197 1.119 50 0 in-vitro ADAARN COC(=O)CC[C@@H]1CCC[C@@H](C)C1=O 401960 168089544 /nfs/dbraw/zinc/08/95/44/168089544.db2.gz AMBRDGCMBMLDHE-BDAKNGLRSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)CCc1c(C)noc1C 26547900 168089558 /nfs/dbraw/zinc/08/95/58/168089558.db2.gz CCJKJNYCQZFBDN-UHFFFAOYSA-N 0 0 183.207 1.397 50 0 in-vitro ADAARN COC(=O)CCc1ccc(OC)cc1 1702387 168089571 /nfs/dbraw/zinc/08/95/71/168089571.db2.gz AKQLYAFBUYHFCK-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 biogenic,in-vitro ADAARN COC(=O)CCc1ccncc1 8700527 168089647 /nfs/dbraw/zinc/08/96/47/168089647.db2.gz JAIXBISQDJNKFO-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 ADAARN COC(=O)CC[C@@H]1CCCCC1=O 398019 168089714 /nfs/dbraw/zinc/08/97/14/168089714.db2.gz NYUXNQYPEPSSAT-QMMMGPOBSA-N 0 0 184.235 1.699 50 0 ADAARN COC(=O)CCc1ccc(O)cc1 389717 168089728 /nfs/dbraw/zinc/08/97/28/168089728.db2.gz XRAMJHXWXCMGJM-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 biogenic ADAARN COC(=O)CCc1cccc(F)c1 15014946 168089777 /nfs/dbraw/zinc/08/97/77/168089777.db2.gz ZZUWMASGVAWMSC-UHFFFAOYSA-N 0 0 182.194 1.931 50 0 in-vitro ADAARN COC(=O)CCn1cccc1 32225458 168089784 /nfs/dbraw/zinc/08/97/84/168089784.db2.gz PMQPGLUUFXDPFM-UHFFFAOYSA-N 0 0 153.181 1.051 50 0 ADAARN COC(=O)CCc1ccc(O)cc1O 38858699 168089832 /nfs/dbraw/zinc/08/98/32/168089832.db2.gz AGDUPZONPGNRJL-UHFFFAOYSA-N 0 0 196.202 1.203 50 0 biogenic ADAARN COC(=O)CCc1ccc(C)c(N)c1 40545845 168089886 /nfs/dbraw/zinc/08/98/86/168089886.db2.gz GXDBVWFWUOMBIM-UHFFFAOYSA-N 0 0 193.246 1.683 50 0 ADAARN COC(=O)CCn1cc(Cl)cn1 2534340 168089905 /nfs/dbraw/zinc/08/99/05/168089905.db2.gz OJIXEXUWYXURFR-UHFFFAOYSA-N 0 0 188.614 1.100 50 0 ADAARN COC(=O)CCc1cc(Cl)no1 9184133 168089943 /nfs/dbraw/zinc/08/99/43/168089943.db2.gz KHVNKFJAMQCOCX-UHFFFAOYSA-N 0 0 189.598 1.434 50 0 ADAARN COC(=O)CCc1ccccc1OC 14504750 168090001 /nfs/dbraw/zinc/09/00/01/168090001.db2.gz BJDNTBIPIZYXPN-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 in-vitro ADAARN COC(=O)CCSC(F)(F)F 98095412 168090230 /nfs/dbraw/zinc/09/02/30/168090230.db2.gz OOHULTFMLIFDPM-UHFFFAOYSA-N 0 0 188.170 1.803 50 0 in-vitro ADAARN COC(=O)CCc1ccc[nH]1 22063652 168090247 /nfs/dbraw/zinc/09/02/47/168090247.db2.gz UBOXXEGSGUIRAJ-UHFFFAOYSA-N 0 0 153.181 1.120 50 0 in-vitro ADAARN COC(=O)CCc1ccccc1F 15014948 168090266 /nfs/dbraw/zinc/09/02/66/168090266.db2.gz LIXJACUBEJXGIC-UHFFFAOYSA-N 0 0 182.194 1.931 50 0 in-vitro ADAARN COC(=O)CNC1CCCCC1 19885679 168090903 /nfs/dbraw/zinc/09/09/03/168090903.db2.gz AGQPELVTVMBVBI-UHFFFAOYSA-N 0 0 171.240 1.082 50 0 ADAARN COC(=O)CN1CCc2ccccc21 14216823 168092082 /nfs/dbraw/zinc/09/20/82/168092082.db2.gz ICQRRRPDJLDWMF-UHFFFAOYSA-N 0 0 191.230 1.222 50 0 in-vitro ADAARN COC(=O)CSC(C)C 37485688 168092690 /nfs/dbraw/zinc/09/26/90/168092690.db2.gz XBJRMLWNDRACPZ-UHFFFAOYSA-N 0 0 148.227 1.301 50 0 ADAARN COC(=O)CNc1ccc(OC)cc1 20056191 168092846 /nfs/dbraw/zinc/09/28/46/168092846.db2.gz VRAKZEPUJJPIIY-UHFFFAOYSA-N 0 0 195.218 1.280 50 0 ADAARN COC(=O)COc1ccc(O)cc1C 88187510 168092852 /nfs/dbraw/zinc/09/28/52/168092852.db2.gz MKWKLYFKRYJIKT-UHFFFAOYSA-N 0 0 196.202 1.252 50 0 ADAARN COC(=O)CNc1ccccc1C 20056275 168092886 /nfs/dbraw/zinc/09/28/86/168092886.db2.gz BZZQMGVCAVCNKO-UHFFFAOYSA-N 0 0 179.219 1.580 50 0 ADAARN COC(=O)COc1ccc(OC)cc1 80449 168092938 /nfs/dbraw/zinc/09/29/38/168092938.db2.gz BSXSJYBBILQLAS-UHFFFAOYSA-N 0 0 196.202 1.247 50 0 biogenic ADAARN COC(=O)CNc1ccccc1F 20052505 168092986 /nfs/dbraw/zinc/09/29/86/168092986.db2.gz MUNRWEUXGOKCEN-UHFFFAOYSA-N 0 0 183.182 1.411 50 0 ADAARN COC(=O)COc1cc(C)cc(C)c1 15423305 168093037 /nfs/dbraw/zinc/09/30/37/168093037.db2.gz FGSJCUJZKLJWGE-UHFFFAOYSA-N 0 0 194.230 1.855 50 0 ADAARN COC(=O)CNc1cccc(F)c1 20051179 168093074 /nfs/dbraw/zinc/09/30/74/168093074.db2.gz QFUUEIIFELYFOJ-UHFFFAOYSA-N 0 0 183.182 1.411 50 0 in-vitro ADAARN COC(=O)COc1cccc(C)c1C 20297745 168093107 /nfs/dbraw/zinc/09/31/07/168093107.db2.gz SUYIARYAFWZKFU-UHFFFAOYSA-N 0 0 194.230 1.855 50 0 ADAARN COC(=O)CNCc1ccccc1C 19885200 168093117 /nfs/dbraw/zinc/09/31/17/168093117.db2.gz RDEZFROJXQPRBQ-UHFFFAOYSA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN COC(=O)COc1cc(C)ccc1C 142209 168093221 /nfs/dbraw/zinc/09/32/21/168093221.db2.gz MJHCVYQQBIXYGN-UHFFFAOYSA-N 0 0 194.230 1.855 50 0 ADAARN COC(=O)COc1ccccc1F 20297602 168093275 /nfs/dbraw/zinc/09/32/75/168093275.db2.gz MCUICEQLBVRIIY-UHFFFAOYSA-N 0 0 184.166 1.378 50 0 ADAARN COC(=O)CSC(F)(F)F 95883571 168093315 /nfs/dbraw/zinc/09/33/15/168093315.db2.gz XABUQYVCAUJCHW-UHFFFAOYSA-N 0 0 174.143 1.412 50 0 in-vitro ADAARN COC(=O)CNc1ccccc1 128694 168093338 /nfs/dbraw/zinc/09/33/38/168093338.db2.gz SZJUWKPNWWCOPG-UHFFFAOYSA-N 0 0 165.192 1.272 50 0 in-vitro ADAARN COC(=O)CNc1ccc(Cl)cc1 20051259 168093371 /nfs/dbraw/zinc/09/33/71/168093371.db2.gz HUPQJKATNYSUHO-UHFFFAOYSA-N 0 0 199.637 1.925 50 0 in-vitro ADAARN COC(=O)CNc1ccc(C)c(C)c1 281841 168093378 /nfs/dbraw/zinc/09/33/78/168093378.db2.gz QTOKSMSEWAUPCX-UHFFFAOYSA-N 0 0 193.246 1.888 50 0 ADAARN COC(=O)COc1ccccc1 409231 168093398 /nfs/dbraw/zinc/09/33/98/168093398.db2.gz BZCKRPHEZOHHBK-UHFFFAOYSA-N 0 0 166.176 1.238 50 0 in-vitro ADAARN COC(=O)CNc1cccc(OC)c1 20055833 168093401 /nfs/dbraw/zinc/09/34/01/168093401.db2.gz KCMZCXBDVCGYMS-UHFFFAOYSA-N 0 0 195.218 1.280 50 0 ADAARN COC(=O)CN[C@H](C)c1ccccc1 58733127 168093414 /nfs/dbraw/zinc/09/34/14/168093414.db2.gz DMDBHLORZIDHQB-SECBINFHSA-N 0 0 193.246 1.510 50 0 in-vitro ADAARN COC(=O)COC1CCCCC1 33605315 168093434 /nfs/dbraw/zinc/09/34/34/168093434.db2.gz IPXUIDULMPWCJQ-UHFFFAOYSA-N 0 0 172.224 1.509 50 0 in-vitro ADAARN COC(=O)CNc1ccc(F)cc1 20052004 168093450 /nfs/dbraw/zinc/09/34/50/168093450.db2.gz ITMHKLSHUYPVIU-UHFFFAOYSA-N 0 0 183.182 1.411 50 0 ADAARN COC(=O)COc1ccc(C)cc1 1470704 168093452 /nfs/dbraw/zinc/09/34/52/168093452.db2.gz BUKHBVPVKOXGSO-UHFFFAOYSA-N 0 0 180.203 1.547 50 0 ADAARN COC(=O)CN[C@@H](C)c1ccccc1 58733126 168093557 /nfs/dbraw/zinc/09/35/57/168093557.db2.gz DMDBHLORZIDHQB-VIFPVBQESA-N 0 0 193.246 1.510 50 0 in-vitro ADAARN COC(=O)COCc1ccccc1 20302816 168093624 /nfs/dbraw/zinc/09/36/24/168093624.db2.gz QNEIZSSWCVSZOS-UHFFFAOYSA-N 0 0 180.203 1.376 50 0 in-vitro ADAARN COC(=O)COc1ccccc1C 15423304 168093668 /nfs/dbraw/zinc/09/36/68/168093668.db2.gz OMAUDUHRMMRHBV-UHFFFAOYSA-N 0 0 180.203 1.547 50 0 ADAARN COC(=O)COc1ccccc1C=O 2597457 168093809 /nfs/dbraw/zinc/09/38/09/168093809.db2.gz BRNZMMUFVVXGGN-UHFFFAOYSA-N 0 0 194.186 1.051 50 0 in-vitro ADAARN COC(=O)CSC(C)(C)C 20297297 168093826 /nfs/dbraw/zinc/09/38/26/168093826.db2.gz VBZFRTVFDDLFJG-UHFFFAOYSA-N 0 0 162.254 1.691 50 0 in-vitro ADAARN COC(=O)COc1ccccc1OC 8163794 168093878 /nfs/dbraw/zinc/09/38/78/168093878.db2.gz PLUNZAAMLREFFX-UHFFFAOYSA-N 0 0 196.202 1.247 50 0 in-vitro ADAARN COC(=O)COc1ccc(C)cc1C 1719112 168093910 /nfs/dbraw/zinc/09/39/10/168093910.db2.gz IBXSGTUDHYBMEA-UHFFFAOYSA-N 0 0 194.230 1.855 50 0 ADAARN COC(=O)CSCC(F)(F)F 95147706 168093923 /nfs/dbraw/zinc/09/39/23/168093923.db2.gz NKZZYVFQZMHCJQ-UHFFFAOYSA-N 0 0 188.170 1.455 50 0 ADAARN COC(=O)COc1ccc(C=O)cc1 221358 168093933 /nfs/dbraw/zinc/09/39/33/168093933.db2.gz TVJPCDPSAWVMHA-UHFFFAOYSA-N 0 0 194.186 1.051 50 0 biogenic,in-vitro ADAARN COC(=O)CNc1ccccc1OC 129288 168093954 /nfs/dbraw/zinc/09/39/54/168093954.db2.gz XGHRXDSXOSZYTM-UHFFFAOYSA-N 0 0 195.218 1.280 50 0 ADAARN COC(=O)COc1cccc(C=O)c1 1410779 168093962 /nfs/dbraw/zinc/09/39/62/168093962.db2.gz AYMQCLGUHSIDFY-UHFFFAOYSA-N 0 0 194.186 1.051 50 0 ADAARN COC(=O)CNCc1cccc(F)c1 95864185 168094006 /nfs/dbraw/zinc/09/40/06/168094006.db2.gz CZOKYZQGFBYOSP-UHFFFAOYSA-N 0 0 197.209 1.088 50 0 in-vitro ADAARN COC(=O)COc1ccc(N)c(C)c1 21958889 168094064 /nfs/dbraw/zinc/09/40/64/168094064.db2.gz SGZRRAXRQWPIPB-UHFFFAOYSA-N 0 0 195.218 1.129 50 0 in-vitro ADAARN COC(=O)CSc1cc(C)ncn1 1286547 168094369 /nfs/dbraw/zinc/09/43/69/168094369.db2.gz GPDPQHPMORTRGA-UHFFFAOYSA-N 0 0 198.247 1.050 50 0 ADAARN COC(=O)CSc1ccccc1O 34528005 168094526 /nfs/dbraw/zinc/09/45/26/168094526.db2.gz JCNJIKJUZSGYTH-UHFFFAOYSA-N 0 0 198.243 1.657 50 0 in-vitro ADAARN COC(=O)CSc1nccc(C)n1 574226 168094591 /nfs/dbraw/zinc/09/45/91/168094591.db2.gz IDVPHPDRCZRYRI-UHFFFAOYSA-N 0 0 198.247 1.050 50 0 ADAARN COC(=O)CSCc1ccco1 2581472 168094758 /nfs/dbraw/zinc/09/47/58/168094758.db2.gz XPVNCXPHDABNLE-UHFFFAOYSA-N 0 0 186.232 1.686 50 0 ADAARN COC(=O)C[C@@H]1CCCC(=O)C1 4825885 168094778 /nfs/dbraw/zinc/09/47/78/168094778.db2.gz XLWYQNLUACCYOT-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C[C@@H]1CCC[C@H](O)C1 98213359 168094855 /nfs/dbraw/zinc/09/48/55/168094855.db2.gz DERCSYDJGONUOX-SFYZADRCSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN COC(=O)C[C@@H]1CCOC(C)(C)C1 3881537 168094945 /nfs/dbraw/zinc/09/49/45/168094945.db2.gz MXVBCRXQXNOQBQ-QMMMGPOBSA-N 0 0 186.251 1.755 50 0 ADAARN COC(=O)C[C@@H]1CCC(=O)[C@H]1C 34132950 168094981 /nfs/dbraw/zinc/09/49/81/168094981.db2.gz KFWISWTYJGPPPU-BQBZGAKWSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)C[C@@H]1CCCCC1=O 21988092 168094995 /nfs/dbraw/zinc/09/49/95/168094995.db2.gz KSINVKZRNOJNNW-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C[C@@H]1CCC[C@@H](O)C1 98213361 168095073 /nfs/dbraw/zinc/09/50/73/168095073.db2.gz DERCSYDJGONUOX-HTQZYQBOSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN COC(=O)C[C@@H]1CCC(=O)[C@@H]1C 34132948 168095169 /nfs/dbraw/zinc/09/51/69/168095169.db2.gz KFWISWTYJGPPPU-RQJHMYQMSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)C[C@@H]1[C@H](CC(C)=O)C1(C)C 155731 168095246 /nfs/dbraw/zinc/09/52/46/168095246.db2.gz MGHKLYIYPFGGDY-DTWKUNHWSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)CSc1ccc(O)cc1 37995581 168095267 /nfs/dbraw/zinc/09/52/67/168095267.db2.gz DCSBCLDLEBBYAH-UHFFFAOYSA-N 0 0 198.243 1.657 50 0 in-vitro ADAARN COC(=O)C[C@@H](C)SC 32211379 168095332 /nfs/dbraw/zinc/09/53/32/168095332.db2.gz HJJHJUWCICDDEL-RXMQYKEDSA-N 0 0 148.227 1.301 50 0 endogenous,in-man ADAARN COC(=O)CSc1ccccc1 153310 168095397 /nfs/dbraw/zinc/09/53/97/168095397.db2.gz MUNSXQQODXYRKI-UHFFFAOYSA-N 0 0 182.244 1.952 50 0 ADAARN COC(=O)CSc1ccccn1 14067361 168095516 /nfs/dbraw/zinc/09/55/16/168095516.db2.gz WQJTXIQQCPXCID-UHFFFAOYSA-N 0 0 183.232 1.347 50 0 ADAARN COC(=O)C[C@@H]1[C@@H](CC(C)=O)C1(C)C 155732 168095654 /nfs/dbraw/zinc/09/56/54/168095654.db2.gz MGHKLYIYPFGGDY-RKDXNWHRSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)C[C@@H]1CNc2ccccc21 34798090 168095692 /nfs/dbraw/zinc/09/56/92/168095692.db2.gz VWTSSZDILHAHFN-MRVPVSSYSA-N 0 0 191.230 1.759 50 0 in-vitro ADAARN COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 35100099 168095704 /nfs/dbraw/zinc/09/57/04/168095704.db2.gz VZGCCIGVKNJKQR-YIZRAAEISA-N 0 0 168.236 1.986 50 0 ADAARN COC(=O)C[C@@H](C)c1ccc(N)cc1 88190042 168095731 /nfs/dbraw/zinc/09/57/31/168095731.db2.gz VQQJXSVKVXQJJZ-MRVPVSSYSA-N 0 0 193.246 1.935 50 0 ADAARN COC(=O)C[C@@H]1CC[C@@H](C)C1 306764927 168095792 /nfs/dbraw/zinc/09/57/92/168095792.db2.gz VRWLMHRDOAHZKK-HTQZYQBOSA-N 0 0 156.225 1.986 50 0 ADAARN COC(=O)C[C@@H]1CC[C@H](C)C1 306764929 168095880 /nfs/dbraw/zinc/09/58/80/168095880.db2.gz VRWLMHRDOAHZKK-JGVFFNPUSA-N 0 0 156.225 1.986 50 0 ADAARN COC(=O)C[C@@H](O)c1ccccc1 2582830 168095941 /nfs/dbraw/zinc/09/59/41/168095941.db2.gz VZHHCQFCDCJKIX-SECBINFHSA-N 0 0 180.203 1.283 50 0 ADAARN COC(=O)CSc1ncccc1C 215962718 168095943 /nfs/dbraw/zinc/09/59/43/168095943.db2.gz HFRWXGQENBRIGG-UHFFFAOYSA-N 0 0 197.259 1.655 50 0 ADAARN COC(=O)C[C@H]1CNc2ccccc21 34798091 168096036 /nfs/dbraw/zinc/09/60/36/168096036.db2.gz VWTSSZDILHAHFN-QMMMGPOBSA-N 0 0 191.230 1.759 50 0 in-vitro ADAARN COC(=O)Cc1ccc(F)cc1F 40571810 168096045 /nfs/dbraw/zinc/09/60/45/168096045.db2.gz PSJRCJPFUFWIJU-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 ADAARN COC(=O)C[C@H]1CC[C@@H](C)C1 306764932 168096128 /nfs/dbraw/zinc/09/61/28/168096128.db2.gz VRWLMHRDOAHZKK-SFYZADRCSA-N 0 0 156.225 1.986 50 0 ADAARN COC(=O)Cc1c[nH]c2ncccc12 21304042 168096132 /nfs/dbraw/zinc/09/61/32/168096132.db2.gz BWLDWKHDOPUYAO-UHFFFAOYSA-N 0 0 190.202 1.278 50 0 in-vitro ADAARN COC(=O)Cc1cc(C)ccn1 57354317 168096189 /nfs/dbraw/zinc/09/61/89/168096189.db2.gz WMOJKAPIFKCDQZ-UHFFFAOYSA-N 0 0 165.192 1.106 50 0 ADAARN COC(=O)Cc1ccc(N(C)C)cc1 34589913 168096228 /nfs/dbraw/zinc/09/62/28/168096228.db2.gz OQOPCRVYYOGNJS-UHFFFAOYSA-N 0 0 193.246 1.468 50 0 ADAARN COC(=O)Cc1cc(N)ccc1C 36294305 168096263 /nfs/dbraw/zinc/09/62/63/168096263.db2.gz SYZKUNVMYMRJSV-UHFFFAOYSA-N 0 0 179.219 1.293 50 0 in-vitro ADAARN COC(=O)Cc1c(C)noc1Cl 45930319 168096345 /nfs/dbraw/zinc/09/63/45/168096345.db2.gz JJJOJGNRPOPLCA-UHFFFAOYSA-N 0 0 189.598 1.352 50 0 ADAARN COC(=O)Cc1cc(Cl)ccn1 63772259 168096350 /nfs/dbraw/zinc/09/63/50/168096350.db2.gz LMJHAYBLKNGEFV-UHFFFAOYSA-N 0 0 185.610 1.451 50 0 in-vitro ADAARN COC(=O)Cc1ccc(C)cc1 403057 168096437 /nfs/dbraw/zinc/09/64/37/168096437.db2.gz LSAGWGNECLEVPE-UHFFFAOYSA-N 0 0 164.204 1.711 50 0 in-vitro ADAARN COC(=O)C[C@H](C)c1ccc(N)cc1 88190041 168096475 /nfs/dbraw/zinc/09/64/75/168096475.db2.gz VQQJXSVKVXQJJZ-QMMMGPOBSA-N 0 0 193.246 1.935 50 0 ADAARN COC(=O)Cc1ccc(F)c(F)c1 2540274 168096536 /nfs/dbraw/zinc/09/65/36/168096536.db2.gz WXOJCEHMQHERFQ-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 in-vitro ADAARN COC(=O)C[C@H]1CCOC(C)(C)C1 3881538 168096592 /nfs/dbraw/zinc/09/65/92/168096592.db2.gz MXVBCRXQXNOQBQ-MRVPVSSYSA-N 0 0 186.251 1.755 50 0 ADAARN COC(=O)Cc1ccc(O)cc1F 85210314 168096645 /nfs/dbraw/zinc/09/66/45/168096645.db2.gz UUBFEAJSPROQMF-UHFFFAOYSA-N 0 0 184.166 1.247 50 0 ADAARN COC(=O)Cc1ccc(Cl)nc1 88189758 168096680 /nfs/dbraw/zinc/09/66/80/168096680.db2.gz NYAZLFKSCFNMKV-UHFFFAOYSA-N 0 0 185.610 1.451 50 0 in-vitro ADAARN COC(=O)Cc1ccc(O)c(F)c1 34479850 168096686 /nfs/dbraw/zinc/09/66/86/168096686.db2.gz AXONPFSLAZILIE-UHFFFAOYSA-N 0 0 184.166 1.247 50 0 in-vitro ADAARN COC(=O)Cc1cc(F)cc(F)c1 71792981 168096793 /nfs/dbraw/zinc/09/67/93/168096793.db2.gz YBJMEHGTPXJXHZ-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 in-vitro ADAARN COC(=O)Cc1ccc(C)nc1 140411004 168096842 /nfs/dbraw/zinc/09/68/42/168096842.db2.gz MXKHNJKVQCNCSH-UHFFFAOYSA-N 0 0 165.192 1.106 50 0 ADAARN COC(=O)Cc1c(C)noc1C 12355489 168096868 /nfs/dbraw/zinc/09/68/68/168096868.db2.gz KPDLDAYBUDLLMF-UHFFFAOYSA-N 0 0 169.180 1.007 50 0 ADAARN COC(=O)C[C@H]1CCC(=O)[C@@H]1C 34132952 168096885 /nfs/dbraw/zinc/09/68/85/168096885.db2.gz KFWISWTYJGPPPU-RNFRBKRXSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)Cc1ccc(O)cc1OC 81213635 168096972 /nfs/dbraw/zinc/09/69/72/168096972.db2.gz SCOSZCWSRTXCQS-UHFFFAOYSA-N 0 0 196.202 1.116 50 0 ADAARN COC(=O)Cc1ccc(C(C)=O)cc1 21298551 168097011 /nfs/dbraw/zinc/09/70/11/168097011.db2.gz PYSYDGVIWZCWSC-UHFFFAOYSA-N 0 0 192.214 1.605 50 0 in-vitro ADAARN COC(=O)Cc1ccc(F)cc1 2570118 168097027 /nfs/dbraw/zinc/09/70/27/168097027.db2.gz AJPPKGMEHMXPMC-UHFFFAOYSA-N 0 0 168.167 1.541 50 0 in-vitro ADAARN COC(=O)C[C@H](C)SC 32211383 168097040 /nfs/dbraw/zinc/09/70/40/168097040.db2.gz HJJHJUWCICDDEL-YFKPBYRVSA-N 0 0 148.227 1.301 50 0 endogenous,in-man ADAARN COC(=O)C[C@H]1[C@H](CC(C)=O)C1(C)C 155734 168097064 /nfs/dbraw/zinc/09/70/64/168097064.db2.gz MGHKLYIYPFGGDY-IUCAKERBSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)C[C@H]1CCC(=O)[C@H]1C 34132953 168097081 /nfs/dbraw/zinc/09/70/81/168097081.db2.gz KFWISWTYJGPPPU-NKWVEPMBSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)C[C@H]1CCC[C@@H](O)C1 98213362 168097086 /nfs/dbraw/zinc/09/70/86/168097086.db2.gz DERCSYDJGONUOX-JGVFFNPUSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN COC(=O)Cc1cc(F)ccc1F 82721848 168097092 /nfs/dbraw/zinc/09/70/92/168097092.db2.gz PALKNABXMQMSGW-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 in-vitro ADAARN COC(=O)C[C@H]1[C@@H](CC(C)=O)C1(C)C 155735 168097165 /nfs/dbraw/zinc/09/71/65/168097165.db2.gz MGHKLYIYPFGGDY-BDAKNGLRSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 35100101 168097182 /nfs/dbraw/zinc/09/71/82/168097182.db2.gz VZGCCIGVKNJKQR-DJLDLDEBSA-N 0 0 168.236 1.986 50 0 ADAARN COC(=O)Cc1ccc(Cl)c(N)c1 16123917 168097219 /nfs/dbraw/zinc/09/72/19/168097219.db2.gz XDJOZRQUCQQBCH-UHFFFAOYSA-N 0 0 199.637 1.638 50 0 in-vitro ADAARN COC(=O)Cc1ccc(C)c(F)c1 85224601 168097267 /nfs/dbraw/zinc/09/72/67/168097267.db2.gz ISUNYZAHRLYMEU-UHFFFAOYSA-N 0 0 182.194 1.850 50 0 ADAARN COC(=O)Cc1ccc(O)c(C)c1 39212394 168097277 /nfs/dbraw/zinc/09/72/77/168097277.db2.gz UBFCYPQWMPUWJN-UHFFFAOYSA-N 0 0 180.203 1.416 50 0 in-vitro ADAARN COC(=O)C[C@H]1CC[C@H](C)C1 306764935 168097281 /nfs/dbraw/zinc/09/72/81/168097281.db2.gz VRWLMHRDOAHZKK-YUMQZZPRSA-N 0 0 156.225 1.986 50 0 ADAARN COC(=O)Cc1cc2ccccc2[nH]1 34568176 168097294 /nfs/dbraw/zinc/09/72/94/168097294.db2.gz ZXAOWDBYBUEVKE-UHFFFAOYSA-N 0 0 189.214 1.883 50 0 ADAARN COC(=O)Cc1c(F)cccc1F 83119765 168097370 /nfs/dbraw/zinc/09/73/70/168097370.db2.gz NLLWDHPDRSLBNB-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 in-vitro ADAARN COC(=O)C[C@H]1CCCC(=O)C1 4825888 168097382 /nfs/dbraw/zinc/09/73/82/168097382.db2.gz XLWYQNLUACCYOT-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C[C@H]1CCC[C@H](O)C1 98213360 168097385 /nfs/dbraw/zinc/09/73/85/168097385.db2.gz DERCSYDJGONUOX-YUMQZZPRSA-N 0 0 172.224 1.101 50 0 in-vitro ADAARN COC(=O)Cc1ccc(N)cc1F 95494821 168097403 /nfs/dbraw/zinc/09/74/03/168097403.db2.gz JEMATMNWIDLWGH-UHFFFAOYSA-N 0 0 183.182 1.123 50 0 in-vitro ADAARN COC(=O)C[C@H]1CCCCC1=O 21988094 168097419 /nfs/dbraw/zinc/09/74/19/168097419.db2.gz KSINVKZRNOJNNW-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)Cc1c[nH]c2ccccc12 391099 168097457 /nfs/dbraw/zinc/09/74/57/168097457.db2.gz KTHADMDGDNYQRX-UHFFFAOYSA-N 0 0 189.214 1.883 50 0 endogenous,in-man ADAARN COC(=O)C[Si](C)(C)C 169743103 168097474 /nfs/dbraw/zinc/09/74/74/168097474.db2.gz JIHUZDFFYVRXKP-UHFFFAOYSA-N 0 0 146.262 1.498 50 0 ADAARN COC(=O)C[C@H](O)c1ccccc1 1599405 168097478 /nfs/dbraw/zinc/09/74/78/168097478.db2.gz VZHHCQFCDCJKIX-VIFPVBQESA-N 0 0 180.203 1.283 50 0 ADAARN COC(=O)Cc1ccc(O)cc1 395674 168097496 /nfs/dbraw/zinc/09/74/96/168097496.db2.gz XGDZEDRBLVIUMX-UHFFFAOYSA-N 0 0 166.176 1.108 50 0 biogenic,in-vitro ADAARN COC(=O)Cc1ccc(OC)c(O)c1 38916746 168097500 /nfs/dbraw/zinc/09/75/00/168097500.db2.gz NLPRPUVYIZIMMA-UHFFFAOYSA-N 0 0 196.202 1.116 50 0 in-vitro ADAARN COC(=O)Cc1ccc(OC)cc1 391191 168097511 /nfs/dbraw/zinc/09/75/11/168097511.db2.gz ZQYLDVNTWDEAJI-UHFFFAOYSA-N 0 0 180.203 1.411 50 0 biogenic,in-vitro ADAARN COC(=O)Cc1ccc(O)c(OC)c1 5732743 168097513 /nfs/dbraw/zinc/09/75/13/168097513.db2.gz JJJSFAGPWHEUBT-UHFFFAOYSA-N 0 0 196.202 1.116 50 0 ADAARN COC(=O)Cn1c(C)ccc1C 20447574 168097710 /nfs/dbraw/zinc/09/77/10/168097710.db2.gz UVBXXMJPMRHURY-UHFFFAOYSA-N 0 0 167.208 1.278 50 0 ADAARN COC(=O)Cn1ccc2ccccc21 581103 168097793 /nfs/dbraw/zinc/09/77/93/168097793.db2.gz FSWMODFYWAQRFP-UHFFFAOYSA-N 0 0 189.214 1.814 50 0 ADAARN COC(=O)Cc1cccc(C)n1 57354319 168097805 /nfs/dbraw/zinc/09/78/05/168097805.db2.gz VMIWLIZKJORNHH-UHFFFAOYSA-N 0 0 165.192 1.106 50 0 ADAARN COC(=O)N(C(C)C)C(C)C 5909402 168097853 /nfs/dbraw/zinc/09/78/53/168097853.db2.gz UKOHAFOCJRPXTB-UHFFFAOYSA-N 0 0 159.229 1.872 50 0 ADAARN COC(=O)Cc1cccc2n[nH]cc12 89157351 168097886 /nfs/dbraw/zinc/09/78/86/168097886.db2.gz VVYMLZJXRNDPKW-UHFFFAOYSA-N 0 0 190.202 1.278 50 0 in-vitro ADAARN COC(=O)Cc1cccc(OC)c1O 216127339 168097899 /nfs/dbraw/zinc/09/78/99/168097899.db2.gz LXHCVEHELLABCQ-UHFFFAOYSA-N 0 0 196.202 1.116 50 0 in-vitro ADAARN COC(=O)Cc1ccccc1C=O 39189564 168098007 /nfs/dbraw/zinc/09/80/07/168098007.db2.gz HGYCMAAUZWDACG-UHFFFAOYSA-N 0 0 178.187 1.215 50 0 in-vitro ADAARN COC(=O)Cc1ccc2c(c1)CCO2 35644017 168098033 /nfs/dbraw/zinc/09/80/33/168098033.db2.gz DJPMKHBXSUGMGA-UHFFFAOYSA-N 0 0 192.214 1.337 50 0 in-vitro ADAARN COC(=O)Cc1cccc(F)c1F 83119861 168098068 /nfs/dbraw/zinc/09/80/68/168098068.db2.gz RSSOOBBCRUGSBM-UHFFFAOYSA-N 0 0 186.157 1.680 50 0 in-vitro ADAARN COC(=O)Cc1ccc2oncc2c1 79065503 168098085 /nfs/dbraw/zinc/09/80/85/168098085.db2.gz ZFOQRBLYFJZAIU-UHFFFAOYSA-N 0 0 191.186 1.543 50 0 ADAARN COC(=O)Cc1ccsc1 156981 168098095 /nfs/dbraw/zinc/09/80/95/168098095.db2.gz RZGRWVULDSXQSM-UHFFFAOYSA-N 0 0 156.206 1.464 50 0 ADAARN COC(=O)Cc1cccc(C)c1 4291216 168098110 /nfs/dbraw/zinc/09/81/10/168098110.db2.gz AWTKFTNNPQGGLX-UHFFFAOYSA-N 0 0 164.204 1.711 50 0 in-vitro ADAARN COC(=O)Cc1n[nH]c2ccccc12 34301757 168098126 /nfs/dbraw/zinc/09/81/26/168098126.db2.gz GJIMTGCSEXYRCB-UHFFFAOYSA-N 0 0 190.202 1.278 50 0 ADAARN COC(=O)Cc1nc2ccccc2[nH]1 406020 168098211 /nfs/dbraw/zinc/09/82/11/168098211.db2.gz XRCSXYDSFRSLEX-UHFFFAOYSA-N 0 0 190.202 1.278 50 0 in-vitro ADAARN COC(=O)Cc1cnc(Cl)s1 95830529 168098216 /nfs/dbraw/zinc/09/82/16/168098216.db2.gz CBPLXMRGVOZYDK-UHFFFAOYSA-N 0 0 191.639 1.512 50 0 in-vitro ADAARN COC(=O)Cc1cncc(C)c1 200937627 168098228 /nfs/dbraw/zinc/09/82/28/168098228.db2.gz RVEZFLOUMBNDNN-UHFFFAOYSA-N 0 0 165.192 1.106 50 0 in-vitro ADAARN COC(=O)Cc1nc(C)sc1C 160586 168098246 /nfs/dbraw/zinc/09/82/46/168098246.db2.gz AUEJOXGQRQYLDJ-UHFFFAOYSA-N 0 0 185.248 1.475 50 0 in-vitro ADAARN COC(=O)Cc1cccs1 153594 168098281 /nfs/dbraw/zinc/09/82/81/168098281.db2.gz KNKIXYMOHMYZJR-UHFFFAOYSA-N 0 0 156.206 1.464 50 0 ADAARN COC(=O)Cc1csc(C)n1 13690483 168098322 /nfs/dbraw/zinc/09/83/22/168098322.db2.gz CURSUWQFJQVUFS-UHFFFAOYSA-N 0 0 171.221 1.167 50 0 ADAARN COC(=O)Cc1noc2ccccc12 167535 168098356 /nfs/dbraw/zinc/09/83/56/168098356.db2.gz VKNXYAQLRDOEFK-UHFFFAOYSA-N 0 0 191.186 1.543 50 0 in-vitro ADAARN COC(=O)Cc1ccc2ocnc2c1 8781870 168098385 /nfs/dbraw/zinc/09/83/85/168098385.db2.gz FWUQPSOUPSUZAF-UHFFFAOYSA-N 0 0 191.186 1.543 50 0 ADAARN COC(=O)Cc1ccc2c(c1)OCO2 1686242 168098429 /nfs/dbraw/zinc/09/84/29/168098429.db2.gz HEMYXNDMAAOTCK-UHFFFAOYSA-N 0 0 194.186 1.131 50 0 in-vitro ADAARN COC(=O)Cc1ccccc1C 2572192 168098540 /nfs/dbraw/zinc/09/85/40/168098540.db2.gz BLEMRRXGTKTJGT-UHFFFAOYSA-N 0 0 164.204 1.711 50 0 in-vitro ADAARN COC(=O)Cc1ccccc1O 397535 168098586 /nfs/dbraw/zinc/09/85/86/168098586.db2.gz BVBSGGBDFJUSIH-UHFFFAOYSA-N 0 0 166.176 1.108 50 0 in-vitro ADAARN COC(=O)N(C)c1ccc(O)cc1 20212777 168098637 /nfs/dbraw/zinc/09/86/37/168098637.db2.gz YJSSIVOMHTUDGU-UHFFFAOYSA-N 0 0 181.191 1.595 50 0 in-vitro ADAARN COC(=O)Cc1ncc(Cl)s1 85352146 168098749 /nfs/dbraw/zinc/09/87/49/168098749.db2.gz NQSJGYHWWYGOAB-UHFFFAOYSA-N 0 0 191.639 1.512 50 0 in-vitro ADAARN COC(=O)Cc1nc2ccccc2o1 1851296 168098769 /nfs/dbraw/zinc/09/87/69/168098769.db2.gz MNHNHFXKAPDHJQ-UHFFFAOYSA-N 0 0 191.186 1.543 50 0 in-vitro ADAARN COC(=O)Cn1ccc2cccnc21 19702711 168098774 /nfs/dbraw/zinc/09/87/74/168098774.db2.gz BOKGUZZEEWDHPT-UHFFFAOYSA-N 0 0 190.202 1.209 50 0 in-vitro ADAARN COC(=O)Cc1ccccc1F 2570115 168098789 /nfs/dbraw/zinc/09/87/89/168098789.db2.gz TWXVEZBPKFIMBB-UHFFFAOYSA-N 0 0 168.167 1.541 50 0 in-vitro ADAARN COC(=O)Cc1cccc(C=O)c1 36459008 168098795 /nfs/dbraw/zinc/09/87/95/168098795.db2.gz FFUBFLSGFOHPKF-UHFFFAOYSA-N 0 0 178.187 1.215 50 0 in-vitro ADAARN COC(=O)Cc1cccc(F)c1 2506532 168098846 /nfs/dbraw/zinc/09/88/46/168098846.db2.gz OXYLCGRXCQARQV-UHFFFAOYSA-N 0 0 168.167 1.541 50 0 in-vitro ADAARN COC(=O)Cc1cccc(O)c1 2006465 168098869 /nfs/dbraw/zinc/09/88/69/168098869.db2.gz AMDDOQIUPAINLH-UHFFFAOYSA-N 0 0 166.176 1.108 50 0 ADAARN COC(=O)Cc1nc(Cl)cs1 95743435 168099011 /nfs/dbraw/zinc/09/90/11/168099011.db2.gz AQXIIUVULRDNLY-UHFFFAOYSA-N 0 0 191.639 1.512 50 0 ADAARN COC(=O)Cc1ccnc(Cl)c1 14986329 168099079 /nfs/dbraw/zinc/09/90/79/168099079.db2.gz RQZVZTKKGCCTTL-UHFFFAOYSA-N 0 0 185.610 1.451 50 0 ADAARN COC(=O)Cc1ccccc1OC 1765758 168099091 /nfs/dbraw/zinc/09/90/91/168099091.db2.gz BNQRSYFOIRGRKV-UHFFFAOYSA-N 0 0 180.203 1.411 50 0 in-vitro ADAARN COC(=O)Cc1cn2ccsc2n1 32910076 168099132 /nfs/dbraw/zinc/09/91/32/168099132.db2.gz ZGUKUJBEBYABEL-UHFFFAOYSA-N 0 0 196.231 1.111 50 0 ADAARN COC(=O)Cc1cn2ccccc2n1 70451578 168099188 /nfs/dbraw/zinc/09/91/88/168099188.db2.gz JYLNTHWBFGFUDL-UHFFFAOYSA-N 0 0 190.202 1.050 50 0 ADAARN COC(=O)Cc1cccc(Cl)n1 39326125 168099257 /nfs/dbraw/zinc/09/92/57/168099257.db2.gz KQZPAXQFNLEKLS-UHFFFAOYSA-N 0 0 185.610 1.451 50 0 ADAARN COC(=O)Cc1ccc2c(c1)NCC2 89209806 168099276 /nfs/dbraw/zinc/09/92/76/168099276.db2.gz UKXHFWLUUNOSKD-UHFFFAOYSA-N 0 0 191.230 1.370 50 0 ADAARN COC(=O)Cc1cccc(OC)c1 153285 168099374 /nfs/dbraw/zinc/09/93/74/168099374.db2.gz BSVIOYCZTJRBDB-UHFFFAOYSA-N 0 0 180.203 1.411 50 0 in-vitro ADAARN COC(=O)Cc1nc(C)cs1 4218403 168099401 /nfs/dbraw/zinc/09/94/01/168099401.db2.gz MTVVMHZOBFCPMW-UHFFFAOYSA-N 0 0 171.221 1.167 50 0 in-vitro ADAARN COC(=O)N1CCCCC1 1661116 168099876 /nfs/dbraw/zinc/09/98/76/168099876.db2.gz 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168103966 /nfs/dbraw/zinc/10/39/66/168103966.db2.gz LMVFVZLQDVQGJU-UHFFFAOYSA-N 0 0 155.153 1.766 50 0 in-vitro ADAARN COC(=O)Nc1ccc2c(c1)OCO2 483621 168104018 /nfs/dbraw/zinc/10/40/18/168104018.db2.gz SHXIJVIRWXAUQJ-UHFFFAOYSA-N 0 0 195.174 1.594 50 0 aggregator ADAARN COC(=O)Nc1ccc(OC)cc1 153480 168104081 /nfs/dbraw/zinc/10/40/81/168104081.db2.gz XULGIYKLMVSIEC-UHFFFAOYSA-N 0 0 181.191 1.874 50 0 in-vitro ADAARN COC(=O)Nc1cccc(O)c1 2019518 168104086 /nfs/dbraw/zinc/10/40/86/168104086.db2.gz FFQQCJGNKKIRMD-UHFFFAOYSA-N 0 0 167.164 1.571 50 0 in-vitro ADAARN COC(=O)Nc1cccc(N)c1 19815594 168104097 /nfs/dbraw/zinc/10/40/97/168104097.db2.gz ACQVQJHUIZBTTB-UHFFFAOYSA-N 0 0 166.180 1.447 50 0 in-vitro ADAARN COC(=O)Nc1ccccc1OC 396562 168104121 /nfs/dbraw/zinc/10/41/21/168104121.db2.gz MDPQDILMAPHQQT-UHFFFAOYSA-N 0 0 181.191 1.874 50 0 ADAARN COC(=O)Nc1ccc(N)cc1OC 12418957 168104251 /nfs/dbraw/zinc/10/42/51/168104251.db2.gz QLZPQFJDIBOLLB-UHFFFAOYSA-N 0 0 196.206 1.456 50 0 ADAARN 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0 ADAARN COC(=O)Nc1ccc(CO)cc1 82878916 168104440 /nfs/dbraw/zinc/10/44/40/168104440.db2.gz UHCHIYYHZLRBBK-UHFFFAOYSA-N 0 0 181.191 1.357 50 0 in-vitro ADAARN COC(=O)Nc1cc(N)ccc1F 19815589 168104461 /nfs/dbraw/zinc/10/44/61/168104461.db2.gz VVRFJPMCRILHDT-UHFFFAOYSA-N 0 0 184.170 1.586 50 0 in-vitro ADAARN COC(=O)[C@@H](C(C)=O)C(C)C 4239994 168104473 /nfs/dbraw/zinc/10/44/73/168104473.db2.gz DWMUXGFADNZQQV-SSDOTTSWSA-N 0 0 158.197 1.021 50 0 ADAARN COC(=O)N[Si](C)(C)C 169746980 168104492 /nfs/dbraw/zinc/10/44/92/168104492.db2.gz JUKSJRIXGQOQTH-UHFFFAOYSA-N 0 0 147.250 1.177 50 0 ADAARN COC(=O)Nc1cc(Cl)ccn1 12471872 168104613 /nfs/dbraw/zinc/10/46/13/168104613.db2.gz KZEFCECVTCHENL-UHFFFAOYSA-N 0 0 186.598 1.913 50 0 in-vitro ADAARN COC(=O)Nc1ccccc1CO 49363372 168104673 /nfs/dbraw/zinc/10/46/73/168104673.db2.gz QNCPWLXCDKFGEK-UHFFFAOYSA-N 0 0 181.191 1.357 50 0 in-vitro ADAARN COC(=O)[C@@H](C)C[C@@H]1CCCCC1=O 34061383 168104943 /nfs/dbraw/zinc/10/49/43/168104943.db2.gz 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COC(=O)[C@@H](C)P(=O)(OC)OC 137302554 168105948 /nfs/dbraw/zinc/10/59/48/168105948.db2.gz STYUEUAAPQZSTL-RXMQYKEDSA-N 0 0 196.139 1.034 50 0 in-vitro ADAARN COC(=O)[C@@H](C)Oc1ccc(C)cc1 1470707 168106029 /nfs/dbraw/zinc/10/60/29/168106029.db2.gz PPNXNYGZKHPNGV-SECBINFHSA-N 0 0 194.230 1.935 50 0 in-vitro ADAARN COC(=O)[C@@H](C)[C@](C)(O)C(C)(C)C 397142 168106115 /nfs/dbraw/zinc/10/61/15/168106115.db2.gz SXKIMXJUJRGCQG-XCBNKYQSSA-N 0 0 188.267 1.593 50 0 ADAARN COC(=O)[C@@H](C)OC(C)(C)C 43625809 168106247 /nfs/dbraw/zinc/10/62/47/168106247.db2.gz HMNAQPHRRUSXOK-ZCFIWIBFSA-N 0 0 160.213 1.363 50 0 in-vitro ADAARN COC(=O)[C@@H](C)Oc1cccc(C)c1 39988303 168106308 /nfs/dbraw/zinc/10/63/08/168106308.db2.gz RDXKFALESKJSHT-SECBINFHSA-N 0 0 194.230 1.935 50 0 in-vitro ADAARN COC(=O)[C@@H](C)OCc1ccccc1 2569312 168106400 /nfs/dbraw/zinc/10/64/00/168106400.db2.gz VYUWVGDHZQNXOP-SECBINFHSA-N 0 0 194.230 1.765 50 0 in-vitro ADAARN COC(=O)[C@@H](C)C[C@H]1CCCCC1=O 2571740 168106455 /nfs/dbraw/zinc/10/64/55/168106455.db2.gz OTPHUJJJZNBFAV-DTWKUNHWSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)[C@@H](C)c1ccccc1 37624047 168106682 /nfs/dbraw/zinc/10/66/82/168106682.db2.gz DZIQUZJSNSZOCH-QMMMGPOBSA-N 0 0 164.204 1.963 50 0 in-vitro ADAARN COC(=O)[C@@H](N)[C@H](C)c1ccccc1 34501008 168106728 /nfs/dbraw/zinc/10/67/28/168106728.db2.gz ZJFJLPKBPJMENH-SCZZXKLOSA-N 0 0 193.246 1.290 50 0 biogenic ADAARN COC(=O)[C@@H](C)c1cccc(N)c1 75569177 168106731 /nfs/dbraw/zinc/10/67/31/168106731.db2.gz QEQSJQDSJSIAPG-ZETCQYMHSA-N 0 0 179.219 1.545 50 0 in-vitro ADAARN COC(=O)[C@@H](C)c1c(C)n[nH]c1C 26546211 168106794 /nfs/dbraw/zinc/10/67/94/168106794.db2.gz GSFYZPOXGNXPND-YFKPBYRVSA-N 0 0 182.223 1.303 50 0 ADAARN COC(=O)[C@@H](CO)Cc1ccccc1 32627009 168106809 /nfs/dbraw/zinc/10/68/09/168106809.db2.gz NOULZVWNYXNCDH-SNVBAGLBSA-N 0 0 194.230 1.011 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1ccccc1C 34536894 168106819 /nfs/dbraw/zinc/10/68/19/168106819.db2.gz OHHVIUPROOQIPE-VIFPVBQESA-N 0 0 179.219 1.168 50 0 ADAARN COC(=O)[C@@H](C)c1ccccn1 71372479 168106894 /nfs/dbraw/zinc/10/68/94/168106894.db2.gz OTCWAURCMRSFCN-ZETCQYMHSA-N 0 0 165.192 1.358 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1ccccc1Cl 21983015 168106914 /nfs/dbraw/zinc/10/69/14/168106914.db2.gz UTWOZNRDJNWTPS-QMMMGPOBSA-N 0 0 199.637 1.513 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1ccc(C)c(C)c1 37459739 168107033 /nfs/dbraw/zinc/10/70/33/168107033.db2.gz GEPOPBIIYKSUQL-JTQLQIEISA-N 0 0 193.246 1.476 50 0 in-vitro ADAARN COC(=O)[C@@H](C)c1ccncc1 39401033 168107134 /nfs/dbraw/zinc/10/71/34/168107134.db2.gz VSXNIZYHQLWKTA-ZETCQYMHSA-N 0 0 165.192 1.358 50 0 ADAARN COC(=O)[C@@H](C)c1ccc(OC)cc1 39220579 168107333 /nfs/dbraw/zinc/10/73/33/168107333.db2.gz ARQVRCKIVSELCG-QMMMGPOBSA-N 0 0 194.230 1.972 50 0 ADAARN COC(=O)[C@@H](N)c1cc(C)cc(C)c1 49808726 168107398 /nfs/dbraw/zinc/10/73/98/168107398.db2.gz NDGBFTVILUJIBK-JTQLQIEISA-N 0 0 193.246 1.476 50 0 in-vitro ADAARN COC(=O)[C@@H](N)/C=C/c1ccccc1 91691802 168107460 /nfs/dbraw/zinc/10/74/60/168107460.db2.gz WBVYIQLNGYDBNF-JARNTUPDSA-N 0 0 191.230 1.200 50 0 in-vitro ADAARN COC(=O)[C@@H](N)[C@@H](C)c1ccccc1 34501005 168107543 /nfs/dbraw/zinc/10/75/43/168107543.db2.gz ZJFJLPKBPJMENH-WPRPVWTQSA-N 0 0 193.246 1.290 50 0 biogenic ADAARN COC(=O)[C@@H](C)n1cccc1C=O 20447612 168107692 /nfs/dbraw/zinc/10/76/92/168107692.db2.gz YAAGUYBVQGYYSD-SSDOTTSWSA-N 0 0 181.191 1.035 50 0 in-vitro ADAARN COC(=O)[C@@H](N)CC1CCCC1 69553552 168107740 /nfs/dbraw/zinc/10/77/40/168107740.db2.gz RZAFJDYKEFALQU-QMMMGPOBSA-N 0 0 171.240 1.067 50 0 in-vitro ADAARN COC(=O)[C@@H](F)C(F)(F)F 1847475 168107784 /nfs/dbraw/zinc/10/77/84/168107784.db2.gz YPGCUXBNTDXTKF-UWTATZPHSA-N 0 0 160.066 1.060 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1cccc(C)c1 19093413 168107889 /nfs/dbraw/zinc/10/78/89/168107889.db2.gz HPQOSIYPZHTTTE-VIFPVBQESA-N 0 0 179.219 1.168 50 0 in-vitro ADAARN COC(=O)[C@@H](C)n1cc(Cl)cn1 2536971 168107914 /nfs/dbraw/zinc/10/79/14/168107914.db2.gz UCJIPICDPUCZOR-RXMQYKEDSA-N 0 0 188.614 1.271 50 0 ADAARN COC(=O)[C@@H](CC(C)=O)C(F)(F)F 3663628 168108018 /nfs/dbraw/zinc/10/80/18/168108018.db2.gz OWBYLMZNJWFLEV-RXMQYKEDSA-N 0 0 198.140 1.317 50 0 ADAARN COC(=O)[C@@H](N)c1ccc(C)cc1 20247040 168108023 /nfs/dbraw/zinc/10/80/23/168108023.db2.gz KHUUENJNFACTSN-VIFPVBQESA-N 0 0 179.219 1.168 50 0 in-vitro ADAARN COC(=O)[C@@H](N)CCc1ccccc1 2511758 168108035 /nfs/dbraw/zinc/10/80/35/168108035.db2.gz YEPNFOMBMXWUOG-JTQLQIEISA-N 0 0 193.246 1.120 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1ccc(F)c(C)c1 50559055 168108039 /nfs/dbraw/zinc/10/80/39/168108039.db2.gz XBZDGNQGPQULMN-VIFPVBQESA-N 0 0 197.209 1.307 50 0 ADAARN COC(=O)[C@@H](N)c1cccc(Cl)c1 37459781 168108067 /nfs/dbraw/zinc/10/80/67/168108067.db2.gz MXKXDSBRKXFPGE-QMMMGPOBSA-N 0 0 199.637 1.513 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1ccc(Cl)cc1 20246689 168108258 /nfs/dbraw/zinc/10/82/58/168108258.db2.gz WEWZTDMEYWXSRG-QMMMGPOBSA-N 0 0 199.637 1.513 50 0 biogenic,in-vitro ADAARN COC(=O)[C@@H](F)c1ccccc1 95891424 168108313 /nfs/dbraw/zinc/10/83/13/168108313.db2.gz IVNYMGLSBUCTBI-QMMMGPOBSA-N 0 0 168.167 1.870 50 0 in-vitro ADAARN COC(=O)[C@@H](C)c1ccc(N)cc1 33506499 168108316 /nfs/dbraw/zinc/10/83/16/168108316.db2.gz JSQLPIGKVBUMBF-ZETCQYMHSA-N 0 0 179.219 1.545 50 0 in-vitro ADAARN COC(=O)[C@@H](C)c1cccnc1 52232796 168108353 /nfs/dbraw/zinc/10/83/53/168108353.db2.gz KAIWOPQXZCZAGK-ZETCQYMHSA-N 0 0 165.192 1.358 50 0 in-vitro ADAARN COC(=O)[C@@H](N)c1c(C)cccc1C 95639352 168108428 /nfs/dbraw/zinc/10/84/28/168108428.db2.gz RYOZHJJAWOSTPE-JTQLQIEISA-N 0 0 193.246 1.476 50 0 biogenic,in-vitro ADAARN COC(=O)[C@@H](N)CC1CCCCC1 52521506 168108434 /nfs/dbraw/zinc/10/84/34/168108434.db2.gz XPEUJVMSARYTLS-VIFPVBQESA-N 0 0 185.267 1.457 50 0 in-vitro ADAARN COC(=O)[C@@H](N)Cc1ccccc1C 57489010 168108647 /nfs/dbraw/zinc/10/86/47/168108647.db2.gz KXWBUUKZTWGWCG-JTQLQIEISA-N 0 0 193.246 1.038 50 0 ADAARN COC(=O)[C@@H](O)c1cccc(C)c1 39271935 168109012 /nfs/dbraw/zinc/10/90/12/168109012.db2.gz FMSDRGSMDPMNLQ-VIFPVBQESA-N 0 0 180.203 1.201 50 0 ADAARN COC(=O)[C@@H]1C=CCC1 13429767 168109026 /nfs/dbraw/zinc/10/90/26/168109026.db2.gz OXCAIEJHPQKJQV-ZCFIWIBFSA-N 0 0 126.155 1.126 50 0 ADAARN COC(=O)C1=C(O)CC(C)(C)C1 36438029 168109049 /nfs/dbraw/zinc/10/90/49/168109049.db2.gz XWEUDAXDKUDFMQ-ZCFIWIBFSA-N 0 0 170.208 1.165 50 0 in-vitro ADAARN COC(=O)C1=C(O)CCC(C)(C)C1 45071704 168109089 /nfs/dbraw/zinc/10/90/89/168109089.db2.gz SFXQJROVECIHKO-SSDOTTSWSA-N 0 0 184.235 1.555 50 0 ADAARN COC(=O)[C@@H](OC)c1ccccc1 409663 168109135 /nfs/dbraw/zinc/10/91/35/168109135.db2.gz SMHXGVJSDWUGKC-VIFPVBQESA-N 0 0 180.203 1.547 50 0 in-vitro ADAARN COC(=O)[C@@H]1CC1(C)C 39117642 168109151 /nfs/dbraw/zinc/10/91/51/168109151.db2.gz QFTQPFAIVFBZJO-YFKPBYRVSA-N 0 0 128.171 1.206 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@@H]1C(C)C 43762589 168109206 /nfs/dbraw/zinc/10/92/06/168109206.db2.gz DDTBBKNJBLJQSP-APPZFPTMSA-N 0 0 184.235 1.411 50 0 ADAARN COC(=O)[C@@H](O)c1cccc(C)c1C 50975104 168109209 /nfs/dbraw/zinc/10/92/09/168109209.db2.gz DGLBUTBXIAXYDK-JTQLQIEISA-N 0 0 194.230 1.510 50 0 ADAARN COC(=O)C1=C(O)Cc2ccccc21 25724663 168109238 /nfs/dbraw/zinc/10/92/38/168109238.db2.gz RWSYHHRDYRDVQL-JTQLQIEISA-N 0 0 190.198 1.068 50 0 ADAARN COC(=O)[C@@H](O)CCC(C)(C)C 84379131 168109315 /nfs/dbraw/zinc/10/93/15/168109315.db2.gz PLSMJQZHVGPMOP-ZETCQYMHSA-N 0 0 174.240 1.347 50 0 in-vitro ADAARN COC(=O)[C@@H](OC)c1ccccc1O 75598900 168109360 /nfs/dbraw/zinc/10/93/60/168109360.db2.gz MBRTVWOUUCGLNY-VIFPVBQESA-N 0 0 196.202 1.253 50 0 in-vitro ADAARN COC(=O)[C@@H](O)c1ccc(F)cc1 34622198 168109369 /nfs/dbraw/zinc/10/93/69/168109369.db2.gz BLBFLHCCPUAXDL-QMMMGPOBSA-N 0 0 184.166 1.032 50 0 ADAARN COC(=O)[C@@H]1CC(=O)c2ccccc21 3848288 168109478 /nfs/dbraw/zinc/10/94/78/168109478.db2.gz HFFSDUMJDBSQKA-SECBINFHSA-N 0 0 190.198 1.530 50 0 in-vitro ADAARN COC(=O)[C@@H]1CC=CCC1 4934070 168109516 /nfs/dbraw/zinc/10/95/16/168109516.db2.gz IPUNVLFESXFVFH-SSDOTTSWSA-N 0 0 140.182 1.516 50 0 in-vitro ADAARN COC(=O)[C@@H](O)c1ccc(C)cc1 34156300 168109540 /nfs/dbraw/zinc/10/95/40/168109540.db2.gz ZDBSVKUQHAVSAQ-VIFPVBQESA-N 0 0 180.203 1.201 50 0 ADAARN COC(=O)[C@@H](OC)c1cccs1 82163954 168109562 /nfs/dbraw/zinc/10/95/62/168109562.db2.gz SDNFHAXSMACVRT-ZETCQYMHSA-N 0 0 186.232 1.609 50 0 in-vitro ADAARN COC(=O)[C@@H](O)CCc1ccccc1 34427781 168109605 /nfs/dbraw/zinc/10/96/05/168109605.db2.gz VBYOZNMHXQWSJY-JTQLQIEISA-N 0 0 194.230 1.153 50 0 ADAARN COC(=O)[C@@H]1CC=C(C)CC1 4428699 168109646 /nfs/dbraw/zinc/10/96/46/168109646.db2.gz JNDBPUPULVCVFC-MRVPVSSYSA-N 0 0 154.209 1.906 50 0 ADAARN COC(=O)[C@@H]1CCC(=O)CC1(C)C 75824258 168109692 /nfs/dbraw/zinc/10/96/92/168109692.db2.gz VNJMCDQYRCNFIM-QMMMGPOBSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN COC(=O)[C@@H](O)c1ccc(F)cc1C 50973976 168109742 /nfs/dbraw/zinc/10/97/42/168109742.db2.gz VRSFSIIONJHLPE-VIFPVBQESA-N 0 0 198.193 1.341 50 0 ADAARN COC(=O)[C@@H]1CCC(c2ccc[nH]2)=N1 25723707 168110635 /nfs/dbraw/zinc/11/06/35/168110635.db2.gz WYDLWXFDDPVMQF-VIFPVBQESA-N 0 0 192.218 1.139 50 0 ADAARN COC(=O)[C@@H]1CCC(=O)[C@@H](C)C1 196943660 168110689 /nfs/dbraw/zinc/11/06/89/168110689.db2.gz DDHAFUJAOUJTNS-NKWVEPMBSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@@H]1CCCCS1 72220159 168110693 /nfs/dbraw/zinc/11/06/93/168110693.db2.gz GCUGAIGMXRQPQP-LURJTMIESA-N 0 0 160.238 1.445 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCC(=O)c2cccn21 1388460 168110704 /nfs/dbraw/zinc/11/07/04/168110704.db2.gz CEZKEPAFMFEBOB-QMMMGPOBSA-N 0 0 193.202 1.179 50 0 ADAARN COC(=O)[C@@H]1CCCC1(F)F 238854909 168110750 /nfs/dbraw/zinc/11/07/50/168110750.db2.gz PLOMQPMDUPEXSF-YFKPBYRVSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCC(F)(F)C1 91692840 168110764 /nfs/dbraw/zinc/11/07/64/168110764.db2.gz ADUIVPFOAZXVOE-RXMQYKEDSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCC(=O)[C@H](C)C1 196943649 168110780 /nfs/dbraw/zinc/11/07/80/168110780.db2.gz DDHAFUJAOUJTNS-RNFRBKRXSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)C1=C(O)CCCCCC1 5605859 168110801 /nfs/dbraw/zinc/11/08/01/168110801.db2.gz FAADEEISKNEKDP-MRVPVSSYSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN COC(=O)C1=C(O)CCCCC1 4529380 168110895 /nfs/dbraw/zinc/11/08/95/168110895.db2.gz BLNHITXSJKCQGZ-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC(C)(C)CC1 33822738 168110901 /nfs/dbraw/zinc/11/09/01/168110901.db2.gz BHMOBBBEXFZLKW-SSDOTTSWSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCC(SC)=N1 306145217 168110947 /nfs/dbraw/zinc/11/09/47/168110947.db2.gz OINICFXBUAEVSI-YFKPBYRVSA-N 0 0 173.237 1.083 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCCC(=O)CC1 38265779 168110951 /nfs/dbraw/zinc/11/09/51/168110951.db2.gz HARDIFNYOCNPTL-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@H](C(C)C)C1 36404842 168111246 /nfs/dbraw/zinc/11/12/46/168111246.db2.gz ZXUUHZWQXDDZAU-DTWKUNHWSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)[C@@H]1CNc2ccccc2C1 4984360 168111258 /nfs/dbraw/zinc/11/12/58/168111258.db2.gz ARAIDTMLOPPTPE-VIFPVBQESA-N 0 0 191.230 1.444 50 0 ADAARN COC(=O)C1=C(O)CC[C@@H](C)C1 43214833 168111338 /nfs/dbraw/zinc/11/13/38/168111338.db2.gz DDDSUQQCLRBPEY-RNFRBKRXSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)CC2 155217 168111431 /nfs/dbraw/zinc/11/14/31/168111431.db2.gz DFEJFZWTBMJTQN-WCABBAIRSA-N 0 0 196.246 1.531 50 0 ADAARN COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 158078 168111463 /nfs/dbraw/zinc/11/14/63/168111463.db2.gz RMAZRAQKPTXZNL-GJMOJQLCSA-N 0 0 152.193 1.372 50 0 ADAARN COC(=O)C1=C(O)C[C@@H](C(C)C)C1 43762591 168111561 /nfs/dbraw/zinc/11/15/61/168111561.db2.gz MZLCIDLERPVAGQ-JGVFFNPUSA-N 0 0 184.235 1.411 50 0 ADAARN COC(=O)[C@@H]1COc2ccccc2C1 69455957 168111754 /nfs/dbraw/zinc/11/17/54/168111754.db2.gz VTQVMXQNZNGFJJ-VIFPVBQESA-N 0 0 192.214 1.411 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@@H](C(C)C)C1 36404841 168111794 /nfs/dbraw/zinc/11/17/94/168111794.db2.gz ZXUUHZWQXDDZAU-RKDXNWHRSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)[C@@H]1CNc2ccccc21 26522586 168111845 /nfs/dbraw/zinc/11/18/45/168111845.db2.gz QLMBVRCJGIGWBV-MRVPVSSYSA-N 0 0 177.203 1.369 50 0 in-vitro ADAARN COC(=O)[C@@H]1C[C@@H]1c1ccccc1 20217449 168111900 /nfs/dbraw/zinc/11/19/00/168111900.db2.gz BQRFZWGTJXCXSR-NXEZZACHSA-N 0 0 176.215 1.963 50 0 ADAARN COC(=O)[C@@H]1CNc2ccccc2O1 2628585 168111936 /nfs/dbraw/zinc/11/19/36/168111936.db2.gz HKOFHRITCCBESJ-VIFPVBQESA-N 0 0 193.202 1.033 50 0 in-vitro ADAARN COC(=O)[C@@H]1COc2ccccc21 69906792 168111979 /nfs/dbraw/zinc/11/19/79/168111979.db2.gz AIIWAGYJGJZMAB-MRVPVSSYSA-N 0 0 178.187 1.336 50 0 in-vitro ADAARN COC(=O)[C@@H]1C[C@@H](C)Cc2c[nH]nc21 98095623 168112054 /nfs/dbraw/zinc/11/20/54/168112054.db2.gz XXWSKIHMZYFOME-POYBYMJQSA-N 0 0 194.234 1.249 50 0 in-vitro ADAARN COC(=O)[C@@H]1C[C@H](C)Cc2c[nH]nc21 98095622 168112225 /nfs/dbraw/zinc/11/22/25/168112225.db2.gz XXWSKIHMZYFOME-HTRCEHHLSA-N 0 0 194.234 1.249 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@H](C)C1 43214834 168112326 /nfs/dbraw/zinc/11/23/26/168112326.db2.gz DDDSUQQCLRBPEY-NKWVEPMBSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@@H]1CN1Cc1ccccc1 32239597 168112813 /nfs/dbraw/zinc/11/28/13/168112813.db2.gz QBIVBBBSVOOSSO-NUHJPDEHSA-N 0 0 191.230 1.044 50 0 ADAARN COC(=O)[C@@H]1O[C@@H]1c1cccc(C)c1 67801622 168112963 /nfs/dbraw/zinc/11/29/63/168112963.db2.gz DRMIFNFJUYTKRW-NXEZZACHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1NCCc2ccccc21 43594488 168112984 /nfs/dbraw/zinc/11/29/84/168112984.db2.gz XUDOBPOVDNLWQF-SNVBAGLBSA-N 0 0 191.230 1.046 50 0 ADAARN COC(=O)[C@@H]1O[C@H]1c1cccc(C)c1 67801625 168113006 /nfs/dbraw/zinc/11/30/06/168113006.db2.gz DRMIFNFJUYTKRW-VHSXEESVSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1NCCc2sccc21 44592702 168113015 /nfs/dbraw/zinc/11/30/15/168113015.db2.gz RHLSLYPEUMKXNA-MRVPVSSYSA-N 0 0 197.259 1.108 50 0 ADAARN COC(=O)[C@@](C)(N)c1ccc(F)cc1 37459600 168113043 /nfs/dbraw/zinc/11/30/43/168113043.db2.gz GZZDDWRZNGTTGO-JTQLQIEISA-N 0 0 197.209 1.173 50 0 ADAARN COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 1319197 168113138 /nfs/dbraw/zinc/11/31/38/168113138.db2.gz RMAZRAQKPTXZNL-XLPZGREQSA-N 0 0 152.193 1.372 50 0 ADAARN COC(=O)[C@@H]1O[C@@H]1c1ccccc1C 67801616 168113162 /nfs/dbraw/zinc/11/31/62/168113162.db2.gz OGMDARHEXLJCGY-NXEZZACHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 1571083 168113169 /nfs/dbraw/zinc/11/31/69/168113169.db2.gz AGZSSAGYWIIPFE-ONGXEEELSA-N 0 0 192.214 1.474 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@H]1c1ccccc1F 67801601 168113195 /nfs/dbraw/zinc/11/31/95/168113195.db2.gz ZUWUXFWWSPNMCA-DTWKUNHWSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@H]1O[C@H]1c1ccccc1 1684702 168113240 /nfs/dbraw/zinc/11/32/40/168113240.db2.gz HAFFKTJSQPQAPC-DTWKUNHWSA-N 0 0 178.187 1.300 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@H]1c1ccccc1C 67801617 168113258 /nfs/dbraw/zinc/11/32/58/168113258.db2.gz OGMDARHEXLJCGY-VHSXEESVSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F 261508522 168113393 /nfs/dbraw/zinc/11/33/93/168113393.db2.gz UEJNIGHPMYGIDX-FPFOFBBKSA-N 0 0 176.162 1.451 50 0 ADAARN COC(=O)[C@@H]1OC12CCCCC2 330306 168113673 /nfs/dbraw/zinc/11/36/73/168113673.db2.gz NJSZVKRLALSUAD-ZETCQYMHSA-N 0 0 170.208 1.261 50 0 ADAARN COC(=O)[C@@H]1O[C@H]1c1cccc(F)c1 67801607 168113708 /nfs/dbraw/zinc/11/37/08/168113708.db2.gz PIHQFYWGMXPPLZ-DTWKUNHWSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@](C)(N)Cc1ccccc1 19594739 168113715 /nfs/dbraw/zinc/11/37/15/168113715.db2.gz DAOFJPZFGBKAMZ-NSHDSACASA-N 0 0 193.246 1.120 50 0 in-vitro ADAARN COC(=O)[C@@H]1[C@H]2CCCC[C@H]21 238854090 168113795 /nfs/dbraw/zinc/11/37/95/168113795.db2.gz MSAQFZVACWBUBX-JIGDXULJSA-N 0 0 154.209 1.596 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@@H]1c1ccccc1 1684700 168113916 /nfs/dbraw/zinc/11/39/16/168113916.db2.gz HAFFKTJSQPQAPC-RKDXNWHRSA-N 0 0 178.187 1.300 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@@H]1c1ccc(C)cc1 39602631 168113982 /nfs/dbraw/zinc/11/39/82/168113982.db2.gz NRVPICMUQWVTEE-NXEZZACHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1Cc2cccc(N)c2C1 40434633 168114013 /nfs/dbraw/zinc/11/40/13/168114013.db2.gz KLPPEZBHYAAHBS-MRVPVSSYSA-N 0 0 191.230 1.157 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@@H]1c1ccc(F)cc1 34410190 168114015 /nfs/dbraw/zinc/11/40/15/168114015.db2.gz IURCTQVKJWILJD-RKDXNWHRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@H]1Cc2ccccc2N1 2563871 168114042 /nfs/dbraw/zinc/11/40/42/168114042.db2.gz URORFKDEPJFPOV-VIFPVBQESA-N 0 0 177.203 1.196 50 0 in-vitro ADAARN COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@H]1C 257359247 168114144 /nfs/dbraw/zinc/11/41/44/168114144.db2.gz ZFTBABDQSARKFJ-QMSLJYSESA-N 0 0 184.235 1.411 50 0 ADAARN COC(=O)[C@@](C)(F)Br 64370227 168114224 /nfs/dbraw/zinc/11/42/24/168114224.db2.gz IKRDKJVRFGHKNK-SCSAIBSYSA-N 0 0 184.992 1.240 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@H]1c1ccc(F)cc1 34410188 168114242 /nfs/dbraw/zinc/11/42/42/168114242.db2.gz IURCTQVKJWILJD-DTWKUNHWSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@H]1O[C@@H]1c1cccc(F)c1 67801611 168114301 /nfs/dbraw/zinc/11/43/01/168114301.db2.gz PIHQFYWGMXPPLZ-RKDXNWHRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@](C)(CO)c1ccccc1 43214823 168114305 /nfs/dbraw/zinc/11/43/05/168114305.db2.gz SQYUNXUOZKVKPZ-NSHDSACASA-N 0 0 194.230 1.110 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@@H]1c1ccccc1F 67801605 168114374 /nfs/dbraw/zinc/11/43/74/168114374.db2.gz ZUWUXFWWSPNMCA-RKDXNWHRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@@H]1OC12CCCCCC2 34087797 168114389 /nfs/dbraw/zinc/11/43/89/168114389.db2.gz YRZLJVWYFXJXMM-QMMMGPOBSA-N 0 0 184.235 1.651 50 0 ADAARN COC(=O)[C@@H]1O[C@H]1c1ccc(C)cc1 39602633 168114424 /nfs/dbraw/zinc/11/44/24/168114424.db2.gz NRVPICMUQWVTEE-VHSXEESVSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@@H]1Cc2ccccc2O1 35114739 168114450 /nfs/dbraw/zinc/11/44/50/168114450.db2.gz MVZXFWDZKDGPHE-VIFPVBQESA-N 0 0 178.187 1.163 50 0 in-vitro ADAARN COC(=O)[C@@H]1O[C@]1(C)c1ccccc1 1571082 168114531 /nfs/dbraw/zinc/11/45/31/168114531.db2.gz AGZSSAGYWIIPFE-GXSJLCMTSA-N 0 0 192.214 1.474 50 0 in-vitro ADAARN COC(=O)[C@@](C)(N)c1ccccc1 34278680 168114533 /nfs/dbraw/zinc/11/45/33/168114533.db2.gz MPSVDCFUZLGFKX-JTQLQIEISA-N 0 0 179.219 1.034 50 0 biogenic,in-vitro ADAARN COC(=O)[C@@H]1OCCc2ccccc21 14987796 168114597 /nfs/dbraw/zinc/11/45/97/168114597.db2.gz QKIMVWLIPIOCJO-SNVBAGLBSA-N 0 0 192.214 1.473 50 0 ADAARN COC(=O)[C@@H]1C[C@H]1c1ccccc1 20217451 168114671 /nfs/dbraw/zinc/11/46/71/168114671.db2.gz BQRFZWGTJXCXSR-VHSXEESVSA-N 0 0 176.215 1.963 50 0 ADAARN COC(=O)[C@H](C)CC(C)C 114542230 168114889 /nfs/dbraw/zinc/11/48/89/168114889.db2.gz YVRSBVTZWFNBRU-SSDOTTSWSA-N 0 0 144.214 1.842 50 0 ADAARN COC(=O)[C@@](C)(O)c1ccccc1 32144261 168114938 /nfs/dbraw/zinc/11/49/38/168114938.db2.gz CDMFKOGXDUTORS-JTQLQIEISA-N 0 0 180.203 1.067 50 0 in-vitro ADAARN COC(=O)[C@H](C)C(F)(F)F 39416234 168115053 /nfs/dbraw/zinc/11/50/53/168115053.db2.gz QVCCKIYWFLMCCI-VKHMYHEASA-N 0 0 156.103 1.358 50 0 in-vitro ADAARN COC(=O)[C@@](F)(OC)C(F)(F)F 3075608 168115127 /nfs/dbraw/zinc/11/51/27/168115127.db2.gz CAWRUEZRLRNISR-SCSAIBSYSA-N 0 0 190.092 1.034 50 0 in-vitro ADAARN COC(=O)[C@H](C(C)=O)C(C)C 2574185 168115301 /nfs/dbraw/zinc/11/53/01/168115301.db2.gz DWMUXGFADNZQQV-ZETCQYMHSA-N 0 0 158.197 1.021 50 0 ADAARN COC(=O)[C@@]1(C)CC[C@H](C)C1=O 34592309 168115330 /nfs/dbraw/zinc/11/53/30/168115330.db2.gz UOVZDAQFOIXQDT-RCOVLWMOSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@@](C)(O)c1ccc(F)cc1 50974835 168115390 /nfs/dbraw/zinc/11/53/90/168115390.db2.gz QIUYAFJJRJSELW-JTQLQIEISA-N 0 0 198.193 1.206 50 0 in-vitro ADAARN COC(=O)[C@@](C)(OC)c1ccccc1 393294 168115537 /nfs/dbraw/zinc/11/55/37/168115537.db2.gz WTJXNPULTNEMBX-NSHDSACASA-N 0 0 194.230 1.721 50 0 ADAARN COC(=O)[C@@]1(C)CCCCC1=O 5743107 168115586 /nfs/dbraw/zinc/11/55/86/168115586.db2.gz XVOWMIBAOJEFIT-VIFPVBQESA-N 0 0 170.208 1.309 50 0 ADAARN COC(=O)[C@@]1(C)C=C(C)CC1 45070241 168115667 /nfs/dbraw/zinc/11/56/67/168115667.db2.gz SYSCKFPBSLWFTM-SECBINFHSA-N 0 0 154.209 1.906 50 0 ADAARN COC(=O)[C@@]12CC[C@@H](CC1=O)C2(C)C 1631823 168116002 /nfs/dbraw/zinc/11/60/02/168116002.db2.gz RVNZADBGUKKLTO-WRWORJQWSA-N 0 0 196.246 1.555 50 0 ADAARN COC(=O)[C@H](C(C)C)n1cccc1 1422310 168116006 /nfs/dbraw/zinc/11/60/06/168116006.db2.gz HIHWPYKPNOPVBM-VIFPVBQESA-N 0 0 181.235 1.858 50 0 ADAARN COC(=O)[C@@]1(C)CCCCO1 40451284 168116079 /nfs/dbraw/zinc/11/60/79/168116079.db2.gz GISSCGULKPIPJV-MRVPVSSYSA-N 0 0 158.197 1.119 50 0 ADAARN COC(=O)[C@]1(C)CC[C@H](O)CC1 261506800 168116100 /nfs/dbraw/zinc/11/61/00/168116100.db2.gz BAGVQRARNBDKOA-OTSSQURYSA-N 0 0 172.224 1.101 50 0 ADAARN COC(=O)[C@@]1(C)CC1(Cl)Cl 1995307 168116129 /nfs/dbraw/zinc/11/61/29/168116129.db2.gz JGCAZFUFORGMFB-RXMQYKEDSA-N 0 0 183.034 1.743 50 0 ADAARN COC(=O)[C@@]1(C)CC[C@@H](C)C1=O 34592308 168116134 /nfs/dbraw/zinc/11/61/34/168116134.db2.gz UOVZDAQFOIXQDT-MUWHJKNJSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@H](C(C)C)C(OC)OC 47843955 168116155 /nfs/dbraw/zinc/11/61/55/168116155.db2.gz JNTNTHFLACAYFA-ZETCQYMHSA-N 0 0 190.239 1.051 50 0 in-vitro ADAARN COC(=O)[C@H](C)Oc1ccc(F)cc1 6929321 168116500 /nfs/dbraw/zinc/11/65/00/168116500.db2.gz DKMKNUIKEKISMZ-ZETCQYMHSA-N 0 0 198.193 1.766 50 0 in-vitro ADAARN COC(=O)[C@H](C)[C@@H](C)SC(C)=O 95829695 168116661 /nfs/dbraw/zinc/11/66/61/168116661.db2.gz PNBXMTMQTHEBPK-PHDIDXHHSA-N 0 0 190.264 1.464 50 0 in-vitro ADAARN COC(=O)[C@H](C)Oc1cccc(C)c1 39988302 168116767 /nfs/dbraw/zinc/11/67/67/168116767.db2.gz RDXKFALESKJSHT-VIFPVBQESA-N 0 0 194.230 1.935 50 0 in-vitro ADAARN COC(=O)[C@H](C)Oc1ccc(O)cc1 403192 168116799 /nfs/dbraw/zinc/11/67/99/168116799.db2.gz UUYSCNGPNOYZMC-ZETCQYMHSA-N 0 0 196.202 1.333 50 0 ADAARN COC(=O)[C@H](C)C[C@@H]1CCCCC1=O 34061384 168116938 /nfs/dbraw/zinc/11/69/38/168116938.db2.gz OTPHUJJJZNBFAV-BDAKNGLRSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)[C@H](C)Oc1ccc(C)cc1 1470706 168116942 /nfs/dbraw/zinc/11/69/42/168116942.db2.gz PPNXNYGZKHPNGV-VIFPVBQESA-N 0 0 194.230 1.935 50 0 ADAARN COC(=O)[C@H](C)NC1CCCCC1 37073935 168116968 /nfs/dbraw/zinc/11/69/68/168116968.db2.gz CYYHAJIYMLADAX-QMMMGPOBSA-N 0 0 185.267 1.470 50 0 ADAARN COC(=O)[C@H](C)P(=O)(OC)OC 137302493 168116980 /nfs/dbraw/zinc/11/69/80/168116980.db2.gz STYUEUAAPQZSTL-YFKPBYRVSA-N 0 0 196.139 1.034 50 0 in-vitro ADAARN COC(=O)[C@H](C)C[C@H]1CCCCC1=O 34061385 168117173 /nfs/dbraw/zinc/11/71/73/168117173.db2.gz OTPHUJJJZNBFAV-RKDXNWHRSA-N 0 0 198.262 1.945 50 0 ADAARN COC(=O)[C@H](C)OCc1ccccc1 47958974 168117462 /nfs/dbraw/zinc/11/74/62/168117462.db2.gz VYUWVGDHZQNXOP-VIFPVBQESA-N 0 0 194.230 1.765 50 0 in-vitro ADAARN COC(=O)[C@H](C)OC(C)(C)C 43625807 168117529 /nfs/dbraw/zinc/11/75/29/168117529.db2.gz HMNAQPHRRUSXOK-LURJTMIESA-N 0 0 160.213 1.363 50 0 in-vitro ADAARN COC(=O)[C@H](C)NCc1ccccc1 58295992 168118115 /nfs/dbraw/zinc/11/81/15/168118115.db2.gz HIVDOHPKFIBYPZ-VIFPVBQESA-N 0 0 193.246 1.338 50 0 in-vitro ADAARN COC(=O)[C@H](C)c1ccncc1 39401034 168118253 /nfs/dbraw/zinc/11/82/53/168118253.db2.gz VSXNIZYHQLWKTA-SSDOTTSWSA-N 0 0 165.192 1.358 50 0 ADAARN COC(=O)[C@H](C)[C@H](C)SC(C)=O 95829698 168118344 /nfs/dbraw/zinc/11/83/44/168118344.db2.gz PNBXMTMQTHEBPK-RITPCOANSA-N 0 0 190.264 1.464 50 0 in-vitro ADAARN COC(=O)[C@H](C)c1ccccn1 71372480 168118362 /nfs/dbraw/zinc/11/83/62/168118362.db2.gz OTCWAURCMRSFCN-SSDOTTSWSA-N 0 0 165.192 1.358 50 0 in-vitro ADAARN COC(=O)[C@H](C)c1cccnc1 52232799 168118368 /nfs/dbraw/zinc/11/83/68/168118368.db2.gz KAIWOPQXZCZAGK-SSDOTTSWSA-N 0 0 165.192 1.358 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1ccc(F)c(C)c1 50559057 168118387 /nfs/dbraw/zinc/11/83/87/168118387.db2.gz XBZDGNQGPQULMN-SECBINFHSA-N 0 0 197.209 1.307 50 0 ADAARN COC(=O)[C@H](C)c1ccccc1 34540245 168118395 /nfs/dbraw/zinc/11/83/95/168118395.db2.gz DZIQUZJSNSZOCH-MRVPVSSYSA-N 0 0 164.204 1.963 50 0 in-vitro ADAARN COC(=O)[C@H](C)n1cccc1C=O 20447614 168118419 /nfs/dbraw/zinc/11/84/19/168118419.db2.gz YAAGUYBVQGYYSD-ZETCQYMHSA-N 0 0 181.191 1.035 50 0 in-vitro ADAARN COC(=O)[C@H](C)[C@@](C)(O)C(C)(C)C 397143 168118448 /nfs/dbraw/zinc/11/84/48/168118448.db2.gz SXKIMXJUJRGCQG-OIBJUYFYSA-N 0 0 188.267 1.593 50 0 ADAARN COC(=O)[C@H](N)CCc1ccccc1 34534590 168118671 /nfs/dbraw/zinc/11/86/71/168118671.db2.gz YEPNFOMBMXWUOG-SNVBAGLBSA-N 0 0 193.246 1.120 50 0 in-vitro ADAARN COC(=O)[C@H](CO)Cc1ccccc1 32627011 168118727 /nfs/dbraw/zinc/11/87/27/168118727.db2.gz NOULZVWNYXNCDH-JTQLQIEISA-N 0 0 194.230 1.011 50 0 in-vitro ADAARN COC(=O)[C@H](N)[C@@H](C)c1ccccc1 41046464 168118868 /nfs/dbraw/zinc/11/88/68/168118868.db2.gz ZJFJLPKBPJMENH-WCBMZHEXSA-N 0 0 193.246 1.290 50 0 biogenic ADAARN COC(=O)[C@H](C)[C@](C)(O)C(C)(C)C 397141 168118889 /nfs/dbraw/zinc/11/88/89/168118889.db2.gz SXKIMXJUJRGCQG-XVKPBYJWSA-N 0 0 188.267 1.593 50 0 ADAARN COC(=O)[C@H](F)c1ccccc1 95891423 168118899 /nfs/dbraw/zinc/11/88/99/168118899.db2.gz IVNYMGLSBUCTBI-MRVPVSSYSA-N 0 0 168.167 1.870 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1ccc(Cl)cc1 20246692 168118918 /nfs/dbraw/zinc/11/89/18/168118918.db2.gz WEWZTDMEYWXSRG-MRVPVSSYSA-N 0 0 199.637 1.513 50 0 biogenic,in-vitro ADAARN COC(=O)[C@H](C)c1ccc(N)cc1 33506500 168118946 /nfs/dbraw/zinc/11/89/46/168118946.db2.gz JSQLPIGKVBUMBF-SSDOTTSWSA-N 0 0 179.219 1.545 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1ccc(C)c(C)c1 37459740 168119022 /nfs/dbraw/zinc/11/90/22/168119022.db2.gz GEPOPBIIYKSUQL-SNVBAGLBSA-N 0 0 193.246 1.476 50 0 in-vitro ADAARN COC(=O)[C@H](CC(C)=O)C(F)(F)F 3663627 168119034 /nfs/dbraw/zinc/11/90/34/168119034.db2.gz OWBYLMZNJWFLEV-YFKPBYRVSA-N 0 0 198.140 1.317 50 0 ADAARN COC(=O)[C@H](C)c1c(C)n[nH]c1C 26546215 168119071 /nfs/dbraw/zinc/11/90/71/168119071.db2.gz GSFYZPOXGNXPND-RXMQYKEDSA-N 0 0 182.223 1.303 50 0 ADAARN COC(=O)[C@H](N)c1c(C)cccc1C 95639648 168119312 /nfs/dbraw/zinc/11/93/12/168119312.db2.gz RYOZHJJAWOSTPE-SNVBAGLBSA-N 0 0 193.246 1.476 50 0 biogenic,in-vitro ADAARN COC(=O)[C@H](N)c1ccc(C)cc1 20247043 168119500 /nfs/dbraw/zinc/11/95/00/168119500.db2.gz KHUUENJNFACTSN-SECBINFHSA-N 0 0 179.219 1.168 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1cc(C)cc(C)c1 38950731 168119590 /nfs/dbraw/zinc/11/95/90/168119590.db2.gz NDGBFTVILUJIBK-SNVBAGLBSA-N 0 0 193.246 1.476 50 0 in-vitro ADAARN COC(=O)[C@H](N)CC1CCCCC1 52521505 168119695 /nfs/dbraw/zinc/11/96/95/168119695.db2.gz XPEUJVMSARYTLS-SECBINFHSA-N 0 0 185.267 1.457 50 0 in-vitro ADAARN COC(=O)[C@H](C)c1ccc(OC)cc1 39220580 168119706 /nfs/dbraw/zinc/11/97/06/168119706.db2.gz ARQVRCKIVSELCG-MRVPVSSYSA-N 0 0 194.230 1.972 50 0 ADAARN COC(=O)[C@H](C)c1cccc(N)c1 75569182 168119871 /nfs/dbraw/zinc/11/98/71/168119871.db2.gz QEQSJQDSJSIAPG-SSDOTTSWSA-N 0 0 179.219 1.545 50 0 in-vitro ADAARN COC(=O)[C@H](F)C(F)(F)F 1847473 168119916 /nfs/dbraw/zinc/11/99/16/168119916.db2.gz YPGCUXBNTDXTKF-REOHCLBHSA-N 0 0 160.066 1.060 50 0 in-vitro ADAARN COC(=O)[C@H](C)n1cc(Cl)cn1 2731958 168119929 /nfs/dbraw/zinc/11/99/29/168119929.db2.gz UCJIPICDPUCZOR-YFKPBYRVSA-N 0 0 188.614 1.271 50 0 ADAARN COC(=O)[C@H](N)[C@H](C)c1ccccc1 41046465 168119988 /nfs/dbraw/zinc/11/99/88/168119988.db2.gz ZJFJLPKBPJMENH-PSASIEDQSA-N 0 0 193.246 1.290 50 0 biogenic ADAARN COC(=O)[C@H](N)c1cccc(Cl)c1 37459780 168120093 /nfs/dbraw/zinc/12/00/93/168120093.db2.gz MXKXDSBRKXFPGE-MRVPVSSYSA-N 0 0 199.637 1.513 50 0 in-vitro ADAARN COC(=O)[C@H]1CCC(=O)[C@H](C)C1 196943674 168120143 /nfs/dbraw/zinc/12/01/43/168120143.db2.gz DDHAFUJAOUJTNS-RQJHMYQMSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@H]1C=CCC1 13429765 168120169 /nfs/dbraw/zinc/12/01/69/168120169.db2.gz OXCAIEJHPQKJQV-LURJTMIESA-N 0 0 126.155 1.126 50 0 ADAARN COC(=O)C1=C(O)CC(C)(C)C1 36438028 168120290 /nfs/dbraw/zinc/12/02/90/168120290.db2.gz XWEUDAXDKUDFMQ-LURJTMIESA-N 0 0 170.208 1.165 50 0 in-vitro ADAARN COC(=O)[C@H](O)c1cccc(C)c1C 50975108 168120292 /nfs/dbraw/zinc/12/02/92/168120292.db2.gz DGLBUTBXIAXYDK-SNVBAGLBSA-N 0 0 194.230 1.510 50 0 ADAARN COC(=O)[C@H]1CC1(C)C 39117640 168120479 /nfs/dbraw/zinc/12/04/79/168120479.db2.gz QFTQPFAIVFBZJO-RXMQYKEDSA-N 0 0 128.171 1.206 50 0 in-vitro ADAARN COC(=O)[C@H](O)c1cccc(C)c1 39271936 168120508 /nfs/dbraw/zinc/12/05/08/168120508.db2.gz FMSDRGSMDPMNLQ-SECBINFHSA-N 0 0 180.203 1.201 50 0 ADAARN COC(=O)[C@H](O)c1ccc(F)cc1C 50973979 168120585 /nfs/dbraw/zinc/12/05/85/168120585.db2.gz VRSFSIIONJHLPE-SECBINFHSA-N 0 0 198.193 1.341 50 0 ADAARN COC(=O)[C@H](O)CCc1ccccc1 34427779 168120597 /nfs/dbraw/zinc/12/05/97/168120597.db2.gz VBYOZNMHXQWSJY-SNVBAGLBSA-N 0 0 194.230 1.153 50 0 ADAARN COC(=O)[C@H]1C=CCCC1 34598949 168120681 /nfs/dbraw/zinc/12/06/81/168120681.db2.gz LKVHTVRTQUBZDN-ZETCQYMHSA-N 0 0 140.182 1.516 50 0 ADAARN COC(=O)[C@H]1CCC(=O)CC1(C)C 75824257 168120705 /nfs/dbraw/zinc/12/07/05/168120705.db2.gz VNJMCDQYRCNFIM-MRVPVSSYSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN COC(=O)[C@H]1CCC(=O)c2cccn21 1388459 168120745 /nfs/dbraw/zinc/12/07/45/168120745.db2.gz CEZKEPAFMFEBOB-MRVPVSSYSA-N 0 0 193.202 1.179 50 0 ADAARN COC(=O)[C@H]1CC=C(C)CC1 5497623 168120769 /nfs/dbraw/zinc/12/07/69/168120769.db2.gz JNDBPUPULVCVFC-QMMMGPOBSA-N 0 0 154.209 1.906 50 0 ADAARN COC(=O)C1=C(O)Cc2ccccc21 25724670 168120782 /nfs/dbraw/zinc/12/07/82/168120782.db2.gz RWSYHHRDYRDVQL-SNVBAGLBSA-N 0 0 190.198 1.068 50 0 ADAARN COC(=O)[C@H](O)c1ccc(C)cc1 34156301 168120832 /nfs/dbraw/zinc/12/08/32/168120832.db2.gz ZDBSVKUQHAVSAQ-SECBINFHSA-N 0 0 180.203 1.201 50 0 ADAARN COC(=O)C1=C(O)CCC(C)(C)C1 45071706 168120862 /nfs/dbraw/zinc/12/08/62/168120862.db2.gz SFXQJROVECIHKO-ZETCQYMHSA-N 0 0 184.235 1.555 50 0 ADAARN COC(=O)[C@H](O)CCC(C)(C)C 84379132 168120943 /nfs/dbraw/zinc/12/09/43/168120943.db2.gz PLSMJQZHVGPMOP-SSDOTTSWSA-N 0 0 174.240 1.347 50 0 in-vitro ADAARN COC(=O)[C@H](OC)c1ccccc1O 75598902 168121004 /nfs/dbraw/zinc/12/10/04/168121004.db2.gz MBRTVWOUUCGLNY-SECBINFHSA-N 0 0 196.202 1.253 50 0 in-vitro ADAARN COC(=O)[C@H]1CC(=O)c2ccccc21 3848290 168121032 /nfs/dbraw/zinc/12/10/32/168121032.db2.gz HFFSDUMJDBSQKA-VIFPVBQESA-N 0 0 190.198 1.530 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1ccccc1C 34536895 168121096 /nfs/dbraw/zinc/12/10/96/168121096.db2.gz OHHVIUPROOQIPE-SECBINFHSA-N 0 0 179.219 1.168 50 0 ADAARN COC(=O)[C@H](N)c1ccccc1Cl 21982882 168121190 /nfs/dbraw/zinc/12/11/90/168121190.db2.gz UTWOZNRDJNWTPS-MRVPVSSYSA-N 0 0 199.637 1.513 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@@H]1C(C)C 43762588 168121207 /nfs/dbraw/zinc/12/12/07/168121207.db2.gz DDTBBKNJBLJQSP-VXNVDRBHSA-N 0 0 184.235 1.411 50 0 ADAARN COC(=O)[C@H](O)c1ccc(F)cc1 34622197 168121213 /nfs/dbraw/zinc/12/12/13/168121213.db2.gz BLBFLHCCPUAXDL-MRVPVSSYSA-N 0 0 184.166 1.032 50 0 ADAARN COC(=O)[C@H](OC)c1ccccc1 409664 168121262 /nfs/dbraw/zinc/12/12/62/168121262.db2.gz SMHXGVJSDWUGKC-SECBINFHSA-N 0 0 180.203 1.547 50 0 in-vitro ADAARN COC(=O)[C@H](N)c1cccc(C)c1 19093415 168121349 /nfs/dbraw/zinc/12/13/49/168121349.db2.gz HPQOSIYPZHTTTE-SECBINFHSA-N 0 0 179.219 1.168 50 0 in-vitro ADAARN COC(=O)[C@H]1CCC(=O)[C@@H](C)C1 196943688 168121495 /nfs/dbraw/zinc/12/14/95/168121495.db2.gz DDHAFUJAOUJTNS-BQBZGAKWSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@H]1CC=CCC1 5997242 168121535 /nfs/dbraw/zinc/12/15/35/168121535.db2.gz IPUNVLFESXFVFH-ZETCQYMHSA-N 0 0 140.182 1.516 50 0 in-vitro ADAARN COC(=O)[C@H](OC)c1cccs1 82163956 168121605 /nfs/dbraw/zinc/12/16/05/168121605.db2.gz SDNFHAXSMACVRT-SSDOTTSWSA-N 0 0 186.232 1.609 50 0 in-vitro ADAARN COC(=O)[C@H](O)c1ccccc1F 50974557 168121635 /nfs/dbraw/zinc/12/16/35/168121635.db2.gz JLRHGNPNLVZNCD-MRVPVSSYSA-N 0 0 184.166 1.032 50 0 ADAARN COC(=O)[C@H]1CCC(F)(F)C1 91692841 168121855 /nfs/dbraw/zinc/12/18/55/168121855.db2.gz ADUIVPFOAZXVOE-YFKPBYRVSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN COC(=O)[C@H]1CCCC(=O)CC1 38265781 168121881 /nfs/dbraw/zinc/12/18/81/168121881.db2.gz HARDIFNYOCNPTL-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC(C)(C)CC1 33822737 168121950 /nfs/dbraw/zinc/12/19/50/168121950.db2.gz BHMOBBBEXFZLKW-ZETCQYMHSA-N 0 0 184.235 1.555 50 0 in-vitro ADAARN COC(=O)C1=C(O)CCCCC1 4529381 168121961 /nfs/dbraw/zinc/12/19/61/168121961.db2.gz BLNHITXSJKCQGZ-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN COC(=O)[C@H]1CCCC1(F)F 238854808 168121996 /nfs/dbraw/zinc/12/19/96/168121996.db2.gz PLOMQPMDUPEXSF-RXMQYKEDSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN COC(=O)C1=C(O)CCCCCC1 4691787 168122011 /nfs/dbraw/zinc/12/20/11/168122011.db2.gz FAADEEISKNEKDP-QMMMGPOBSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN COC(=O)[C@H]1CCCCS1 72220160 168122014 /nfs/dbraw/zinc/12/20/14/168122014.db2.gz GCUGAIGMXRQPQP-ZCFIWIBFSA-N 0 0 160.238 1.445 50 0 in-vitro ADAARN COC(=O)[C@H]1CCC(c2ccc[nH]2)=N1 25723713 168122022 /nfs/dbraw/zinc/12/20/22/168122022.db2.gz WYDLWXFDDPVMQF-SECBINFHSA-N 0 0 192.218 1.139 50 0 ADAARN COC(=O)C1=C(O)CC[C@@H](C)C1 43214835 168122438 /nfs/dbraw/zinc/12/24/38/168122438.db2.gz DDDSUQQCLRBPEY-RQJHMYQMSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@H]1C[C@@H]1c1ccccc1 20217450 168122468 /nfs/dbraw/zinc/12/24/68/168122468.db2.gz BQRFZWGTJXCXSR-ZJUUUORDSA-N 0 0 176.215 1.963 50 0 ADAARN COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 4277028 168122535 /nfs/dbraw/zinc/12/25/35/168122535.db2.gz RMAZRAQKPTXZNL-CSMHCCOUSA-N 0 0 152.193 1.372 50 0 ADAARN COC(=O)[C@H]1CNc2ccccc21 26522590 168122557 /nfs/dbraw/zinc/12/25/57/168122557.db2.gz QLMBVRCJGIGWBV-QMMMGPOBSA-N 0 0 177.203 1.369 50 0 in-vitro ADAARN COC(=O)C1=C(O)C[C@@H](C(C)C)C1 43762590 168122605 /nfs/dbraw/zinc/12/26/05/168122605.db2.gz MZLCIDLERPVAGQ-YUMQZZPRSA-N 0 0 184.235 1.411 50 0 ADAARN COC(=O)[C@H]1C[C@@H]2C=C[C@@]1(OC)CC2 1320178 168122651 /nfs/dbraw/zinc/12/26/51/168122651.db2.gz DFEJFZWTBMJTQN-FXPVBKGRSA-N 0 0 196.246 1.531 50 0 ADAARN COC(=O)[C@H]1Cc2ccccc2N1 4271863 168122682 /nfs/dbraw/zinc/12/26/82/168122682.db2.gz URORFKDEPJFPOV-SECBINFHSA-N 0 0 177.203 1.196 50 0 ADAARN COC(=O)[C@H]1C[C@@H](C)Cc2c[nH]nc21 98095625 168122698 /nfs/dbraw/zinc/12/26/98/168122698.db2.gz XXWSKIHMZYFOME-XPUUQOCRSA-N 0 0 194.234 1.249 50 0 in-vitro ADAARN COC(=O)[C@H]1COc2ccccc21 69906793 168122713 /nfs/dbraw/zinc/12/27/13/168122713.db2.gz AIIWAGYJGJZMAB-QMMMGPOBSA-N 0 0 178.187 1.336 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@H](C(C)C)C1 35904687 168122715 /nfs/dbraw/zinc/12/27/15/168122715.db2.gz ZXUUHZWQXDDZAU-IUCAKERBSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)[C@H]1CNc2ccccc2C1 1723513 168122728 /nfs/dbraw/zinc/12/27/28/168122728.db2.gz ARAIDTMLOPPTPE-SECBINFHSA-N 0 0 191.230 1.444 50 0 ADAARN COC(=O)[C@H]1Cc2cccc(N)c2C1 40434634 168122829 /nfs/dbraw/zinc/12/28/29/168122829.db2.gz KLPPEZBHYAAHBS-QMMMGPOBSA-N 0 0 191.230 1.157 50 0 in-vitro ADAARN COC(=O)[C@H]1COc2ccccc2C1 69455953 168122872 /nfs/dbraw/zinc/12/28/72/168122872.db2.gz VTQVMXQNZNGFJJ-SECBINFHSA-N 0 0 192.214 1.411 50 0 in-vitro ADAARN COC(=O)[C@H]1C[C@H]1c1ccccc1 20217452 168122932 /nfs/dbraw/zinc/12/29/32/168122932.db2.gz BQRFZWGTJXCXSR-UWVGGRQHSA-N 0 0 176.215 1.963 50 0 ADAARN COC(=O)[C@H]1Cc2ccccc2O1 35114741 168123183 /nfs/dbraw/zinc/12/31/83/168123183.db2.gz MVZXFWDZKDGPHE-SECBINFHSA-N 0 0 178.187 1.163 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@@H](C(C)C)C1 36404843 168123272 /nfs/dbraw/zinc/12/32/72/168123272.db2.gz ZXUUHZWQXDDZAU-BDAKNGLRSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)[C@H]1C[C@H](C)Cc2c[nH]nc21 98095624 168123282 /nfs/dbraw/zinc/12/32/82/168123282.db2.gz XXWSKIHMZYFOME-SVRRBLITSA-N 0 0 194.234 1.249 50 0 in-vitro ADAARN COC(=O)C1=C(O)CC[C@H](C)C1 43214836 168123325 /nfs/dbraw/zinc/12/33/25/168123325.db2.gz DDDSUQQCLRBPEY-BQBZGAKWSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@H]1CNc2ccccc2O1 2628584 168123336 /nfs/dbraw/zinc/12/33/36/168123336.db2.gz HKOFHRITCCBESJ-SECBINFHSA-N 0 0 193.202 1.033 50 0 in-vitro ADAARN COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 2534420 168123454 /nfs/dbraw/zinc/12/34/54/168123454.db2.gz RMAZRAQKPTXZNL-RNJXMRFFSA-N 0 0 152.193 1.372 50 0 ADAARN COC(=O)[C@H]1O[C@H]1c1ccccc1 1684703 168123704 /nfs/dbraw/zinc/12/37/04/168123704.db2.gz HAFFKTJSQPQAPC-IUCAKERBSA-N 0 0 178.187 1.300 50 0 in-vitro ADAARN COC(=O)[C@H]1OCCc2ccccc21 14987797 168123718 /nfs/dbraw/zinc/12/37/18/168123718.db2.gz QKIMVWLIPIOCJO-JTQLQIEISA-N 0 0 192.214 1.473 50 0 ADAARN COC(=O)[C@H]1OC12CCCCC2 330308 168123930 /nfs/dbraw/zinc/12/39/30/168123930.db2.gz NJSZVKRLALSUAD-SSDOTTSWSA-N 0 0 170.208 1.261 50 0 ADAARN COC(=O)[C@H]1O[C@@H]1c1ccccc1 1684701 168123934 /nfs/dbraw/zinc/12/39/34/168123934.db2.gz HAFFKTJSQPQAPC-BDAKNGLRSA-N 0 0 178.187 1.300 50 0 in-vitro ADAARN COC(=O)[C@](C)(CO)c1ccccc1 43214822 168123975 /nfs/dbraw/zinc/12/39/75/168123975.db2.gz SQYUNXUOZKVKPZ-LLVKDONJSA-N 0 0 194.230 1.110 50 0 in-vitro ADAARN COC(=O)[C@](C)(N)Cc1ccccc1 19594740 168123978 /nfs/dbraw/zinc/12/39/78/168123978.db2.gz DAOFJPZFGBKAMZ-LLVKDONJSA-N 0 0 193.246 1.120 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@@]1(C)c1ccccc1 1571081 168123999 /nfs/dbraw/zinc/12/39/99/168123999.db2.gz AGZSSAGYWIIPFE-KOLCDFICSA-N 0 0 192.214 1.474 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@H]1c1ccccc1C 67801619 168124023 /nfs/dbraw/zinc/12/40/23/168124023.db2.gz OGMDARHEXLJCGY-UWVGGRQHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@H]1O[C@H]1c1cccc(F)c1 67801606 168124028 /nfs/dbraw/zinc/12/40/28/168124028.db2.gz PIHQFYWGMXPPLZ-IUCAKERBSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@H]1O[C@@H]1c1cccc(C)c1 67801626 168124065 /nfs/dbraw/zinc/12/40/65/168124065.db2.gz DRMIFNFJUYTKRW-ZJUUUORDSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@H]1O[C@H]1c1ccccc1F 67801600 168124093 /nfs/dbraw/zinc/12/40/93/168124093.db2.gz ZUWUXFWWSPNMCA-IUCAKERBSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@H]1NCCc2sccc21 44592701 168124117 /nfs/dbraw/zinc/12/41/17/168124117.db2.gz RHLSLYPEUMKXNA-QMMMGPOBSA-N 0 0 197.259 1.108 50 0 ADAARN COC(=O)[C@H]1O[C@@H]1c1ccc(C)cc1 34380905 168124130 /nfs/dbraw/zinc/12/41/30/168124130.db2.gz NRVPICMUQWVTEE-ZJUUUORDSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@](F)(OC)C(F)(F)F 2530900 168124228 /nfs/dbraw/zinc/12/42/28/168124228.db2.gz CAWRUEZRLRNISR-BYPYZUCNSA-N 0 0 190.092 1.034 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@@H]1c1ccc(F)cc1 34410189 168124332 /nfs/dbraw/zinc/12/43/32/168124332.db2.gz IURCTQVKJWILJD-BDAKNGLRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@H]1O[C@H]1c1ccc(C)cc1 39602635 168124355 /nfs/dbraw/zinc/12/43/55/168124355.db2.gz NRVPICMUQWVTEE-UWVGGRQHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@](C)(N)c1ccccc1 34278681 168124502 /nfs/dbraw/zinc/12/45/02/168124502.db2.gz MPSVDCFUZLGFKX-SNVBAGLBSA-N 0 0 179.219 1.034 50 0 biogenic,in-vitro ADAARN COC(=O)[C@](C)(F)Br 64370226 168124516 /nfs/dbraw/zinc/12/45/16/168124516.db2.gz IKRDKJVRFGHKNK-BYPYZUCNSA-N 0 0 184.992 1.240 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@H]1c1ccc(F)cc1 34410187 168124517 /nfs/dbraw/zinc/12/45/17/168124517.db2.gz IURCTQVKJWILJD-IUCAKERBSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@H]1O[C@@H]1c1cccc(F)c1 67801610 168124581 /nfs/dbraw/zinc/12/45/81/168124581.db2.gz PIHQFYWGMXPPLZ-BDAKNGLRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@]1(C)CCCCC1=O 1600263 168124593 /nfs/dbraw/zinc/12/45/93/168124593.db2.gz XVOWMIBAOJEFIT-SECBINFHSA-N 0 0 170.208 1.309 50 0 ADAARN COC(=O)[C@](C)(O)c1ccc(F)cc1 50974832 168124614 /nfs/dbraw/zinc/12/46/14/168124614.db2.gz QIUYAFJJRJSELW-SNVBAGLBSA-N 0 0 198.193 1.206 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@@H]1c1ccccc1C 67801618 168124617 /nfs/dbraw/zinc/12/46/17/168124617.db2.gz OGMDARHEXLJCGY-ZJUUUORDSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@](C)(O)c1ccccc1 32144264 168124641 /nfs/dbraw/zinc/12/46/41/168124641.db2.gz CDMFKOGXDUTORS-SNVBAGLBSA-N 0 0 180.203 1.067 50 0 in-vitro ADAARN COC(=O)[C@H]1O[C@H]1c1cccc(C)c1 67801627 168124645 /nfs/dbraw/zinc/12/46/45/168124645.db2.gz DRMIFNFJUYTKRW-UWVGGRQHSA-N 0 0 192.214 1.608 50 0 ADAARN COC(=O)[C@]1(C)CC1(Cl)Cl 1995306 168124650 /nfs/dbraw/zinc/12/46/50/168124650.db2.gz JGCAZFUFORGMFB-YFKPBYRVSA-N 0 0 183.034 1.743 50 0 ADAARN COC(=O)[C@H]1[C@H](C)[C@H](C)[C@H]1C 299804198 168124659 /nfs/dbraw/zinc/12/46/59/168124659.db2.gz HZTJJUOMERKZSQ-WCTZXXKLSA-N 0 0 156.225 1.698 50 0 ADAARN COC(=O)[C@H]1NCCc2ccccc21 43594487 168124675 /nfs/dbraw/zinc/12/46/75/168124675.db2.gz XUDOBPOVDNLWQF-JTQLQIEISA-N 0 0 191.230 1.046 50 0 ADAARN COC(=O)[C@](C)(N)c1ccc(F)cc1 37459599 168124820 /nfs/dbraw/zinc/12/48/20/168124820.db2.gz GZZDDWRZNGTTGO-SNVBAGLBSA-N 0 0 197.209 1.173 50 0 ADAARN COC(=O)[C@H]1OC12CCCCCC2 34087796 168124845 /nfs/dbraw/zinc/12/48/45/168124845.db2.gz YRZLJVWYFXJXMM-MRVPVSSYSA-N 0 0 184.235 1.651 50 0 ADAARN COC(=O)[C@H]1O[C@]1(C)c1ccccc1 1571080 168124961 /nfs/dbraw/zinc/12/49/61/168124961.db2.gz AGZSSAGYWIIPFE-MWLCHTKSSA-N 0 0 192.214 1.474 50 0 in-vitro ADAARN COC(=O)[C@]1(C)C=C(C)CC1 45070238 168124985 /nfs/dbraw/zinc/12/49/85/168124985.db2.gz SYSCKFPBSLWFTM-VIFPVBQESA-N 0 0 154.209 1.906 50 0 ADAARN COC(=O)[C@](C)(OC)c1ccccc1 393293 168125038 /nfs/dbraw/zinc/12/50/38/168125038.db2.gz WTJXNPULTNEMBX-LLVKDONJSA-N 0 0 194.230 1.721 50 0 ADAARN COC(=O)[C@H]1O[C@@H]1c1ccccc1F 67801602 168125052 /nfs/dbraw/zinc/12/50/52/168125052.db2.gz ZUWUXFWWSPNMCA-BDAKNGLRSA-N 0 0 196.177 1.439 50 0 ADAARN COC(=O)[C@]1(C)CCCCO1 40451285 168125212 /nfs/dbraw/zinc/12/52/12/168125212.db2.gz GISSCGULKPIPJV-QMMMGPOBSA-N 0 0 158.197 1.119 50 0 ADAARN COC(=O)[C@]12CC[C@H](C[C@H]1O)C2(C)C 34802172 168125328 /nfs/dbraw/zinc/12/53/28/168125328.db2.gz AGBWGRASZBDMOZ-XLDPMVHQSA-N 0 0 198.262 1.347 50 0 ADAARN COC(=O)[C@]1(C)CC[C@H](C)C1=O 34592307 168125335 /nfs/dbraw/zinc/12/53/35/168125335.db2.gz UOVZDAQFOIXQDT-IMTBSYHQSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@]1(C)CC[C@@H](C)C1=O 34592306 168125365 /nfs/dbraw/zinc/12/53/65/168125365.db2.gz UOVZDAQFOIXQDT-HZGVNTEJSA-N 0 0 170.208 1.165 50 0 ADAARN COC(=O)[C@]12CC[C@H](C[C@@H]1O)C2(C)C 26441526 168125441 /nfs/dbraw/zinc/12/54/41/168125441.db2.gz AGBWGRASZBDMOZ-FYBVGQRMSA-N 0 0 198.262 1.347 50 0 ADAARN COC(=O)c1c[nH]c2cnccc12 77031804 168125948 /nfs/dbraw/zinc/12/59/48/168125948.db2.gz WLVQYRDGALHYAR-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1c(N)ccnc1Cl 95629969 168125951 /nfs/dbraw/zinc/12/59/51/168125951.db2.gz UXYRAHPWYMGADU-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cc(C(C)=O)c(C)o1 1001715 168125955 /nfs/dbraw/zinc/12/59/55/168125955.db2.gz NWZJIFQWVPVKLV-UHFFFAOYSA-N 0 0 182.175 1.577 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(F)c1 44200120 168125960 /nfs/dbraw/zinc/12/59/60/168125960.db2.gz DBJVSFWNQPRBGK-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(C=O)c1 95764441 168125975 /nfs/dbraw/zinc/12/59/75/168125975.db2.gz RMGPYDHLSLAPCD-UHFFFAOYSA-N 0 0 178.187 1.594 50 0 ADAARN COC(=O)c1c[nH]c2ncccc12 37593646 168125991 /nfs/dbraw/zinc/12/59/91/168125991.db2.gz XYRUNIAHPKBUJT-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cc(-c2ccc[nH]2)[nH]n1 98212678 168125999 /nfs/dbraw/zinc/12/59/99/168125999.db2.gz ZCOYIDJZCBZSBF-UHFFFAOYSA-N 0 0 191.190 1.191 50 0 ADAARN COC(=O)c1cc(C(C)C)nn1C 12398098 168126031 /nfs/dbraw/zinc/12/60/31/168126031.db2.gz DDMYKWUXXMPUNY-UHFFFAOYSA-N 0 0 182.223 1.330 50 0 ADAARN COC(=O)c1c(OC)cccc1OC 401416 168126056 /nfs/dbraw/zinc/12/60/56/168126056.db2.gz XLXVNKPXOIYLLE-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 in-vitro ADAARN COC(=O)c1c(F)cccc1CO 169796130 168126082 /nfs/dbraw/zinc/12/60/82/168126082.db2.gz PZRBJKXRRRLSDW-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1c[nH]c(C2CC2)n1 51170831 168126106 /nfs/dbraw/zinc/12/61/06/168126106.db2.gz SGLGHHLKCJNINF-UHFFFAOYSA-N 0 0 166.180 1.074 50 0 ADAARN COC(=O)c1c(N)sc2c1CCC2 3684633 168126135 /nfs/dbraw/zinc/12/61/35/168126135.db2.gz XUKGZPUAFGAYHC-UHFFFAOYSA-N 0 0 197.259 1.606 50 0 in-vitro ADAARN COC(=O)c1cc(C(C)(C)C)no1 12404680 168126153 /nfs/dbraw/zinc/12/61/53/168126153.db2.gz FFPAIQCUBUFABI-UHFFFAOYSA-N 0 0 183.207 1.759 50 0 in-vitro ADAARN COC(=O)c1c(F)cccc1OC 2510741 168126157 /nfs/dbraw/zinc/12/61/57/168126157.db2.gz WOKPPDUGASITJX-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 ADAARN COC(=O)c1c(N)csc1C 39271208 168126159 /nfs/dbraw/zinc/12/61/59/168126159.db2.gz WGXXITACOCKKFJ-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 ADAARN COC(=O)c1cc(C(C)(C)C)on1 4235111 168126167 /nfs/dbraw/zinc/12/61/67/168126167.db2.gz CQDWJFBDDMURCZ-UHFFFAOYSA-N 0 0 183.207 1.759 50 0 in-vitro ADAARN COC(=O)c1cc(C)c(F)cc1N 95348255 168126280 /nfs/dbraw/zinc/12/62/80/168126280.db2.gz JCKAXUVEWBQECT-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1c(F)cc(F)cc1F 36533218 168126281 /nfs/dbraw/zinc/12/62/81/168126281.db2.gz RDAIRQLEVUNMTA-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 ADAARN COC(=O)c1cc(C)c(O)c(C)c1 14447787 168126297 /nfs/dbraw/zinc/12/62/97/168126297.db2.gz SYMCPKCSVQELBJ-UHFFFAOYSA-N 0 0 180.203 1.796 50 0 ADAARN COC(=O)c1c[nH]c2cc(N)ccc12 41046568 168126302 /nfs/dbraw/zinc/12/63/02/168126302.db2.gz LYNKTDFIPVBZHP-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN COC(=O)c1cc(C)cc(C)n1 98178396 168126396 /nfs/dbraw/zinc/12/63/96/168126396.db2.gz ZATJRKPUGUEWGE-UHFFFAOYSA-N 0 0 165.192 1.485 50 0 ADAARN COC(=O)c1c(F)cccc1F 167042 168126445 /nfs/dbraw/zinc/12/64/45/168126445.db2.gz QNPFLTKQLFSKBY-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 in-vitro ADAARN COC(=O)c1c(OC)cc(C)nc1C 3140990 168126451 /nfs/dbraw/zinc/12/64/51/168126451.db2.gz NYDSIFDFFJQPAN-UHFFFAOYSA-N 0 0 195.218 1.494 50 0 ADAARN COC(=O)c1c(O)cccc1F 154003 168126464 /nfs/dbraw/zinc/12/64/64/168126464.db2.gz ZSIIFQFGYNHHOP-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1c[nH]c(CC(C)C)n1 51170832 168126486 /nfs/dbraw/zinc/12/64/86/168126486.db2.gz BWPYGFYYEUZJOR-UHFFFAOYSA-N 0 0 182.223 1.395 50 0 in-vitro ADAARN COC(=O)c1c[nH]c2ccccc12 66126 168126519 /nfs/dbraw/zinc/12/65/19/168126519.db2.gz QXAUTQFAWKKNLM-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 biogenic,in-vitro ADAARN COC(=O)c1c2ccccc2nn1C 71973288 168126522 /nfs/dbraw/zinc/12/65/22/168126522.db2.gz HNLOSGZWYFSRAU-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1cc(C)c[nH]1 3630821 168126524 /nfs/dbraw/zinc/12/65/24/168126524.db2.gz BMCUQYLZVGVDCW-UHFFFAOYSA-N 0 0 139.154 1.110 50 0 ADAARN COC(=O)c1cc(-c2ccco2)on1 6857893 168126552 /nfs/dbraw/zinc/12/65/52/168126552.db2.gz VTEZSUGFQUZAQW-UHFFFAOYSA-N 0 0 193.158 1.721 50 0 in-vitro ADAARN COC(=O)c1c[nH]c2cccnc12 37593645 168126556 /nfs/dbraw/zinc/12/65/56/168126556.db2.gz LFOJQCBWPFHMJU-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1c(N)cccc1F 164468 168126564 /nfs/dbraw/zinc/12/65/64/168126564.db2.gz VKJYAPKCOSGXAD-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1cc(C)c(C)[nH]1 91351963 168126569 /nfs/dbraw/zinc/12/65/69/168126569.db2.gz RPHZVQXBFWIPKE-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 ADAARN COC(=O)c1c(F)ccc(N)c1F 38540328 168126599 /nfs/dbraw/zinc/12/65/99/168126599.db2.gz IUXHGFLADBGDTR-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1c(F)cncc1F 47202365 168126604 /nfs/dbraw/zinc/12/66/04/168126604.db2.gz KWIDGXWPVZEPDB-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 ADAARN COC(=O)c1c[nH]nc1C(F)(F)F 85224513 168126623 /nfs/dbraw/zinc/12/66/23/168126623.db2.gz QWSUIVAZSMPWAO-UHFFFAOYSA-N 0 0 194.112 1.215 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(N)c1O 39248565 168126630 /nfs/dbraw/zinc/12/66/30/168126630.db2.gz BYDBTYDCQJZXAT-UHFFFAOYSA-N 0 0 181.191 1.069 50 0 ADAARN COC(=O)c1cc(C(C)C)no1 39104379 168126642 /nfs/dbraw/zinc/12/66/42/168126642.db2.gz MZQZIIYKXQXEPE-UHFFFAOYSA-N 0 0 169.180 1.585 50 0 ADAARN COC(=O)c1cc(C(F)(F)F)[nH]n1 13958016 168126644 /nfs/dbraw/zinc/12/66/44/168126644.db2.gz UCKDGWZKTSPBOO-UHFFFAOYSA-N 0 0 194.112 1.215 50 0 in-vitro ADAARN COC(=O)c1c(N)oc(C)c1C(C)=O 11851404 168126669 /nfs/dbraw/zinc/12/66/69/168126669.db2.gz BVTYBQHDQWYJNH-UHFFFAOYSA-N 0 0 197.190 1.159 50 0 ADAARN COC(=O)c1cc(C(C)C)on1 12396638 168126693 /nfs/dbraw/zinc/12/66/93/168126693.db2.gz GLPRXWPACIPPMF-UHFFFAOYSA-N 0 0 169.180 1.585 50 0 ADAARN COC(=O)c1cc(C(C)=O)c[nH]1 167493 168126706 /nfs/dbraw/zinc/12/67/06/168126706.db2.gz PHZUPQKYQRXDBE-UHFFFAOYSA-N 0 0 167.164 1.004 50 0 in-vitro ADAARN COC(=O)c1c(F)ccc(O)c1F 47202340 168126715 /nfs/dbraw/zinc/12/67/15/168126715.db2.gz IJXKUYJHKDPVBN-UHFFFAOYSA-N 0 0 188.129 1.457 50 0 in-vitro ADAARN COC(=O)c1cc(C(C)=O)ccn1 95930390 168126736 /nfs/dbraw/zinc/12/67/36/168126736.db2.gz GZLDGDOOYSWNMY-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 ADAARN COC(=O)c1c(O)c(C)cc(C)c1O 401424 168126764 /nfs/dbraw/zinc/12/67/64/168126764.db2.gz UNIABGIIHFGDCL-UHFFFAOYSA-N 0 0 196.202 1.501 50 0 ADAARN COC(=O)c1cc(C)c(C)o1 37625101 168126770 /nfs/dbraw/zinc/12/67/70/168126770.db2.gz WJWPDGWSQADZFK-UHFFFAOYSA-N 0 0 154.165 1.683 50 0 ADAARN COC(=O)c1c(N)cc(F)cc1F 37475342 168126788 /nfs/dbraw/zinc/12/67/88/168126788.db2.gz SECMISFZCMBTKJ-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1c(O)cc(C)cc1O 409207 168126791 /nfs/dbraw/zinc/12/67/91/168126791.db2.gz RIJMQNGJNNAAQK-UHFFFAOYSA-N 0 0 182.175 1.193 50 0 in-vitro ADAARN COC(=O)c1c[nH]c2ccc(O)cc12 40836050 168126793 /nfs/dbraw/zinc/12/67/93/168126793.db2.gz LRAADKIIEUFKEG-UHFFFAOYSA-N 0 0 191.186 1.660 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(OC)c1N 34541254 168126806 /nfs/dbraw/zinc/12/68/06/168126806.db2.gz RRSRPXWESTZUQS-UHFFFAOYSA-N 0 0 195.218 1.372 50 0 in-vitro ADAARN COC(=O)c1c(O)cccc1OC 32164906 168126808 /nfs/dbraw/zinc/12/68/08/168126808.db2.gz YRJIMTHQIPOSJR-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 in-vitro ADAARN COC(=O)c1c(N)cccc1OC 39206482 168126812 /nfs/dbraw/zinc/12/68/12/168126812.db2.gz ZSQWDVCEAXGVIK-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cc(C)[nH]c1C 113271 168126814 /nfs/dbraw/zinc/12/68/14/168126814.db2.gz OQWZEJIISPYZPW-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc2c[nH]nc12 89197181 168126826 /nfs/dbraw/zinc/12/68/26/168126826.db2.gz SWLFUUBPIXNXMN-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(O)c1 34265219 168126848 /nfs/dbraw/zinc/12/68/48/168126848.db2.gz PBUWDSBWYMQASI-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1c(F)ccc2ncoc12 169805851 168126862 /nfs/dbraw/zinc/12/68/62/168126862.db2.gz VOEVRVQYRZYLLF-UHFFFAOYSA-N 0 0 195.149 1.754 50 0 ADAARN COC(=O)c1cc(C(C)=O)ccc1O 157882 168126864 /nfs/dbraw/zinc/12/68/64/168126864.db2.gz XLSMGNNWSRNTIQ-UHFFFAOYSA-N 0 0 194.186 1.381 50 0 in-vitro ADAARN COC(=O)c1cc(C)cc(C)c1N 37475360 168126891 /nfs/dbraw/zinc/12/68/91/168126891.db2.gz XRCRCNXSQYQLAQ-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 ADAARN COC(=O)c1c(O)cccc1Cl 34347114 168126897 /nfs/dbraw/zinc/12/68/97/168126897.db2.gz MJCVQYOLCAQONS-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1c(N)cccc1Cl 32191995 168126926 /nfs/dbraw/zinc/12/69/26/168126926.db2.gz BXRYSXCIRIKKJV-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 ADAARN COC(=O)c1cc(C(C)(C)C)[nH]n1 4674345 168126962 /nfs/dbraw/zinc/12/69/62/168126962.db2.gz ITVYLUILHAMHAN-UHFFFAOYSA-N 0 0 182.223 1.494 50 0 in-vitro ADAARN COC(=O)c1c[nH]c2ccc(N)cc12 44200147 168126970 /nfs/dbraw/zinc/12/69/70/168126970.db2.gz OYGOYLXTHMHOHW-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN COC(=O)c1cc(C(C)=O)cn1C 169383 168126978 /nfs/dbraw/zinc/12/69/78/168126978.db2.gz YHKGXMRDJTWJIL-UHFFFAOYSA-N 0 0 181.191 1.014 50 0 ADAARN COC(=O)c1cc(C)cc(N)c1 14985981 168126982 /nfs/dbraw/zinc/12/69/82/168126982.db2.gz BPJRIMLTKIFIHS-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1cc(C)n(C)c1C 113277 168127008 /nfs/dbraw/zinc/12/70/08/168127008.db2.gz VRUCCWQGKPXNMI-UHFFFAOYSA-N 0 0 167.208 1.429 50 0 in-vitro ADAARN COC(=O)c1cc(C)c(N)c(C)c1 22012582 168127025 /nfs/dbraw/zinc/12/70/25/168127025.db2.gz ARSRTLJLMXSRPV-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COC(=O)c1c(F)ccc(F)c1N 37475418 168127043 /nfs/dbraw/zinc/12/70/43/168127043.db2.gz SWVGSVMHUSBITN-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(C)ccc1OC 25724104 168127045 /nfs/dbraw/zinc/12/70/45/168127045.db2.gz HRIFAUHCKFFZKB-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 ADAARN COC(=O)c1c(N)sc(C)c1C 335399 168127068 /nfs/dbraw/zinc/12/70/68/168127068.db2.gz MZBOBUPJGXDOFT-UHFFFAOYSA-N 0 0 185.248 1.734 50 0 in-vitro ADAARN COC(=O)c1cc(C)c(N)cc1C 1708431 168127070 /nfs/dbraw/zinc/12/70/70/168127070.db2.gz VXKXKISPMWOIKB-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COC(=O)c1cnc2cc[nH]cc1-2 95093439 168127073 /nfs/dbraw/zinc/12/70/73/168127073.db2.gz LAACYBDGZPXTJM-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1cc(C)cc(OC)c1 22010570 168127082 /nfs/dbraw/zinc/12/70/82/168127082.db2.gz QPZNMWJDXUEMOJ-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1cc(C)ccc1N 966797 168127100 /nfs/dbraw/zinc/12/71/00/168127100.db2.gz MDHYFUPTSWXVIA-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1c(F)ccc(N)c1C 88190054 168127119 /nfs/dbraw/zinc/12/71/19/168127119.db2.gz GCLVXDCQEQNQOG-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1c(F)ccc(F)c1F 40571813 168127128 /nfs/dbraw/zinc/12/71/28/168127128.db2.gz YPJBTQSRHVPURE-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 ADAARN COC(=O)c1cc(C)ccc1O 162965 168127147 /nfs/dbraw/zinc/12/71/47/168127147.db2.gz JQYUQKRFSSSGJM-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1cc(C)c(O)cc1C 95093042 168127162 /nfs/dbraw/zinc/12/71/62/168127162.db2.gz VZEFUBJGXCSOBD-UHFFFAOYSA-N 0 0 180.203 1.796 50 0 in-vitro ADAARN COC(=O)c1cc(C)nc(C)c1 71255506 168127177 /nfs/dbraw/zinc/12/71/77/168127177.db2.gz MLDMYLXCMZTSHX-UHFFFAOYSA-N 0 0 165.192 1.485 50 0 in-vitro ADAARN COC(=O)c1c[nH]c(C(C)C)n1 51170834 168127183 /nfs/dbraw/zinc/12/71/83/168127183.db2.gz RTORDFSBXDPJNX-UHFFFAOYSA-N 0 0 168.196 1.320 50 0 ADAARN COC(=O)c1cc(-c2ccco2)[nH]n1 6785905 168127204 /nfs/dbraw/zinc/12/72/04/168127204.db2.gz NGPYFWYJJUVZPA-UHFFFAOYSA-N 0 0 192.174 1.456 50 0 in-vitro ADAARN COC(=O)c1cc(C)ccn1 39057570 168127225 /nfs/dbraw/zinc/12/72/25/168127225.db2.gz QHZGJQWANGVCLB-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 ADAARN COC(=O)c1cc(C)cc2ncoc12 43827631 168127234 /nfs/dbraw/zinc/12/72/34/168127234.db2.gz IQAHCUKIMJCPFW-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 ADAARN COC(=O)c1c[nH]c2cc(O)ccc12 34236248 168127242 /nfs/dbraw/zinc/12/72/42/168127242.db2.gz OYZMJHNFWMBBQC-UHFFFAOYSA-N 0 0 191.186 1.660 50 0 in-vitro ADAARN COC(=O)c1c(O)cc(F)cc1F 38532039 168127279 /nfs/dbraw/zinc/12/72/79/168127279.db2.gz HBQNRBLKVLSSMK-UHFFFAOYSA-N 0 0 188.129 1.457 50 0 in-vitro ADAARN COC(=O)c1cc(C)cnc1OC 95495988 168127302 /nfs/dbraw/zinc/12/73/02/168127302.db2.gz FWBSCYBDOKZJGQ-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 in-vitro ADAARN COC(=O)c1c[nH]c(C)c1 5378939 168127306 /nfs/dbraw/zinc/12/73/06/168127306.db2.gz RGLRQDCBEOTJOG-UHFFFAOYSA-N 0 0 139.154 1.110 50 0 in-vitro ADAARN COC(=O)c1cc(C)cnc1Cl 35975765 168127321 /nfs/dbraw/zinc/12/73/21/168127321.db2.gz FOKUGIKLNXFRTI-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1c2c(cc3c1CC3)CC2 393221 168127324 /nfs/dbraw/zinc/12/73/24/168127324.db2.gz IQFQTOMKIMEOJA-UHFFFAOYSA-N 0 0 188.226 1.670 50 0 ADAARN COC(=O)c1cc(C(C)(C)C)nn1C 72323978 168127364 /nfs/dbraw/zinc/12/73/64/168127364.db2.gz BUXTWCPDRMXDQH-UHFFFAOYSA-N 0 0 196.250 1.504 50 0 ADAARN COC(=O)c1cc(C)cc(Cl)n1 95932994 168127366 /nfs/dbraw/zinc/12/73/66/168127366.db2.gz RSVVRJLGYCOGDB-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 ADAARN COC(=O)c1c[nH]cc1C 34515257 168127368 /nfs/dbraw/zinc/12/73/68/168127368.db2.gz 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19872876 168127783 /nfs/dbraw/zinc/12/77/83/168127783.db2.gz MOVBJUGHBJJKOW-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cc(N)ncc1Cl 85210187 168127790 /nfs/dbraw/zinc/12/77/90/168127790.db2.gz NPTBHGUGAXCDOC-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)ncc1N 71864412 168127821 /nfs/dbraw/zinc/12/78/21/168127821.db2.gz CERGHRQGKYIIED-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cc(OC)c(F)cc1N 50034178 168127839 /nfs/dbraw/zinc/12/78/39/168127839.db2.gz YNDCEJXRQUITDF-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN COC(=O)c1cc(OC)ccc1OC 400544 168127845 /nfs/dbraw/zinc/12/78/45/168127845.db2.gz AKAPOSLZQKGWGT-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 in-vitro ADAARN COC(=O)c1cc(O)c(C)c(O)c1 2600067 168127862 /nfs/dbraw/zinc/12/78/62/168127862.db2.gz YVVWRFQRKJIERW-UHFFFAOYSA-N 0 0 182.175 1.193 50 0 in-vitro ADAARN COC(=O)c1cc(N)cc(F)c1 2555549 168127872 /nfs/dbraw/zinc/12/78/72/168127872.db2.gz YKEJVXMOMKWEPV-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1cc(N)cc2[nH]ccc12 14909839 168127899 /nfs/dbraw/zinc/12/78/99/168127899.db2.gz PKIUHYJRVJSXEX-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)nc(C)n1 72414670 168127909 /nfs/dbraw/zinc/12/79/09/168127909.db2.gz GVWINSVUIDRJFT-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(C)s1 48671139 168127926 /nfs/dbraw/zinc/12/79/26/168127926.db2.gz ZTTXAKCLKGBDIR-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 in-vitro ADAARN COC(=O)c1cc(F)cnc1Cl 14400940 168127932 /nfs/dbraw/zinc/12/79/32/168127932.db2.gz VYUNQTNDEVFXPO-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1cc(F)c(N)cc1F 95803906 168128005 /nfs/dbraw/zinc/12/80/05/168128005.db2.gz WFHMJOPCOWABHH-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)ncc1O 72190628 168128008 /nfs/dbraw/zinc/12/80/08/168128008.db2.gz BLIUGSMJOAUWSV-UHFFFAOYSA-N 0 0 187.582 1.227 50 0 in-vitro ADAARN COC(=O)c1cc(F)ccc1N 2511838 168128015 /nfs/dbraw/zinc/12/80/15/168128015.db2.gz PUDDYSBKCDKATP-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1cc(F)ccc1C 2559318 168128019 /nfs/dbraw/zinc/12/80/19/168128019.db2.gz VXFMZNALKZLCBN-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN COC(=O)c1cc(F)ccc1O 404176 168128023 /nfs/dbraw/zinc/12/80/23/168128023.db2.gz DGHBWVVOJLVMFF-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1cc(O)cc(F)c1 47202375 168128073 /nfs/dbraw/zinc/12/80/73/168128073.db2.gz DIIVOKPOASIMNV-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1cc(N(C)C)ccc1O 71773699 168128085 /nfs/dbraw/zinc/12/80/85/168128085.db2.gz WRTZVXVFDFCDRD-UHFFFAOYSA-N 0 0 195.218 1.245 50 0 ADAARN COC(=O)c1cc(Cl)cnc1C 34540905 168128096 /nfs/dbraw/zinc/12/80/96/168128096.db2.gz KYEIGXOFICMHDP-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(C)cc1F 87331343 168128098 /nfs/dbraw/zinc/12/80/98/168128098.db2.gz JEGPFOWHUQYGMT-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)c(C)cn1 77028595 168128108 /nfs/dbraw/zinc/12/81/08/168128108.db2.gz KSYLPGBLKZFIQN-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(C)c1N 37475482 168128114 /nfs/dbraw/zinc/12/81/14/168128114.db2.gz FZVXQHDTZQYNMO-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 ADAARN COC(=O)c1cc(O)c2c[nH]nc2c1 238386171 168128133 /nfs/dbraw/zinc/12/81/33/168128133.db2.gz HRBVTRGPRJCTQO-UHFFFAOYSA-N 0 0 192.174 1.055 50 0 ADAARN COC(=O)c1cc(N)cc(Cl)n1 71250762 168128180 /nfs/dbraw/zinc/12/81/80/168128180.db2.gz VTKRZCSODFXSCT-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 ADAARN COC(=O)c1cc(C)nc(SC)n1 2747850 168128218 /nfs/dbraw/zinc/12/82/18/168128218.db2.gz HMJWTOFSFHDFDA-UHFFFAOYSA-N 0 0 198.247 1.294 50 0 in-vitro ADAARN COC(=O)c1cc(OC)cc(OC)c1 388430 168128223 /nfs/dbraw/zinc/12/82/23/168128223.db2.gz YXUIOVUOFQKWDM-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 in-vitro ADAARN COC(=O)c1cc(CO)ccc1F 71289174 168128233 /nfs/dbraw/zinc/12/82/33/168128233.db2.gz FSVTUPRXRNTWFV-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1cc(N)cc(C)c1C 47843986 168128293 /nfs/dbraw/zinc/12/82/93/168128293.db2.gz VGJQKLFSNAVEHV-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(F)c1 2244219 168128321 /nfs/dbraw/zinc/12/83/21/168128321.db2.gz JBEJPGWPXIIQBB-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 in-vitro ADAARN COC(=O)c1cc(C)nc2[nH]cnc12 95883802 168128339 /nfs/dbraw/zinc/12/83/39/168128339.db2.gz NDWZUOWRQVDIBY-UHFFFAOYSA-N 0 0 191.190 1.053 50 0 in-vitro ADAARN COC(=O)c1cc(F)c(N)c(F)c1 59358694 168128345 /nfs/dbraw/zinc/12/83/45/168128345.db2.gz USVQDPOQLNDARY-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)c[nH]1 20311171 168128410 /nfs/dbraw/zinc/12/84/10/168128410.db2.gz LHGVCFRRQZZMCK-UHFFFAOYSA-N 0 0 159.572 1.455 50 0 in-vitro ADAARN COC(=O)c1cc(F)c(F)c(F)c1 3884063 168128454 /nfs/dbraw/zinc/12/84/54/168128454.db2.gz NBBPHMUHCCIOJQ-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 in-vitro ADAARN COC(=O)c1cc(N)cc(OC)c1 14985977 168128457 /nfs/dbraw/zinc/12/84/57/168128457.db2.gz OWMZQNZFHGAVCN-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cc(O)c(C)cc1F 85224665 168128475 /nfs/dbraw/zinc/12/84/75/168128475.db2.gz JKTMRPAVQROBKG-UHFFFAOYSA-N 0 0 184.166 1.626 50 0 in-vitro ADAARN COC(=O)c1cc(OC)cs1 40710660 168128479 /nfs/dbraw/zinc/12/84/79/168128479.db2.gz HCXYSDHMZUIGIF-UHFFFAOYSA-N 0 0 172.205 1.543 50 0 ADAARN COC(=O)c1cc(C2CC2)ccc1N 39382475 168128496 /nfs/dbraw/zinc/12/84/96/168128496.db2.gz YQMVDJYEJUQWGR-UHFFFAOYSA-N 0 0 191.230 1.933 50 0 ADAARN COC(=O)c1cc(F)nc(F)c1 47202362 168128502 /nfs/dbraw/zinc/12/85/02/168128502.db2.gz OYIVDZYHHVQCSR-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 ADAARN COC(=O)c1cc(C2CC2)nn1C 12395928 168128504 /nfs/dbraw/zinc/12/85/04/168128504.db2.gz LBWVZCAGCATZMW-UHFFFAOYSA-N 0 0 180.207 1.084 50 0 ADAARN COC(=O)c1cc(F)cc(C=O)c1 95764425 168128520 /nfs/dbraw/zinc/12/85/20/168128520.db2.gz VLFQXVIURJDHTO-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1cc(C2CC2)on1 4235112 168128533 /nfs/dbraw/zinc/12/85/33/168128533.db2.gz GLVAWJNBOCMLMP-UHFFFAOYSA-N 0 0 167.164 1.339 50 0 in-vitro ADAARN COC(=O)c1cc(C)sc1N 38759 168128540 /nfs/dbraw/zinc/12/85/40/168128540.db2.gz GHPDMFBHITXJAZ-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 ADAARN COC(=O)c1cc(CCC(C)C)[nH]n1 79124106 168128549 /nfs/dbraw/zinc/12/85/49/168128549.db2.gz SXRJVCPPVNDTDR-UHFFFAOYSA-N 0 0 196.250 1.785 50 0 ADAARN COC(=O)c1cc(N)cnc1Cl 95761017 168128551 /nfs/dbraw/zinc/12/85/51/168128551.db2.gz LPOFXAOIWIQBFP-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cc(F)cnc1F 47202358 168128559 /nfs/dbraw/zinc/12/85/59/168128559.db2.gz WONUWHYMFMRSOH-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 ADAARN COC(=O)c1cc(O)ccc1C 21303519 168128561 /nfs/dbraw/zinc/12/85/61/168128561.db2.gz XRTIUIMAICRVLI-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1cc(N)cc(Cl)c1 35322970 168128612 /nfs/dbraw/zinc/12/86/12/168128612.db2.gz ORKTXZHKYFWCRB-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1cc(OC)ccc1C 21303538 168128633 /nfs/dbraw/zinc/12/86/33/168128633.db2.gz SEVHDRXGLLXUQE-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(C)cc1C 393312 168128655 /nfs/dbraw/zinc/12/86/55/168128655.db2.gz UGIWJVRYBRJDGI-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(C)c(F)c1 47843765 168128657 /nfs/dbraw/zinc/12/86/57/168128657.db2.gz RJOUOVXYOQFISW-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)ccc1N 409341 168128666 /nfs/dbraw/zinc/12/86/66/168128666.db2.gz IGHVUURTQGBABT-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 ADAARN COC(=O)c1cc(O)c2ccoc2c1 62725440 168128668 /nfs/dbraw/zinc/12/86/68/168128668.db2.gz QXBMFLNFZUZNRZ-UHFFFAOYSA-N 0 0 192.170 1.925 50 0 biogenic,in-vitro ADAARN COC(=O)c1cc(F)ccc1F 2506734 168128711 /nfs/dbraw/zinc/12/87/11/168128711.db2.gz UDBLTZWJCWPYBA-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(OC)c1 47202385 168128735 /nfs/dbraw/zinc/12/87/35/168128735.db2.gz BSYKISDBSMNCOG-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1cc(O)c2cc[nH]c2c1 2541462 168128737 /nfs/dbraw/zinc/12/87/37/168128737.db2.gz YCLHTEHHXRJHKC-UHFFFAOYSA-N 0 0 191.186 1.660 50 0 in-vitro ADAARN COC(=O)c1cc(CC(C)C)[nH]n1 6186896 168128752 /nfs/dbraw/zinc/12/87/52/168128752.db2.gz IVPIXBYEPVQRDR-UHFFFAOYSA-N 0 0 182.223 1.395 50 0 ADAARN COC(=O)c1cc(N)ccc1C 21299179 168128758 /nfs/dbraw/zinc/12/87/58/168128758.db2.gz JNPZKGOLYSCSEL-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)ncc1F 47202570 168128772 /nfs/dbraw/zinc/12/87/72/168128772.db2.gz SRNIKBWSSVPZDX-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1cc(F)c(N)cc1OC 39084686 168128781 /nfs/dbraw/zinc/12/87/81/168128781.db2.gz KYZZYLBPWYNXAW-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN COC(=O)c1cc(N)c(Cl)s1 251229 168128783 /nfs/dbraw/zinc/12/87/83/168128783.db2.gz RUAIJHHRCIHFEV-UHFFFAOYSA-N 0 0 191.639 1.770 50 0 ADAARN COC(=O)c1cc(OC)ccc1O 403099 168128785 /nfs/dbraw/zinc/12/87/85/168128785.db2.gz DFNBGZODMHWKKK-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)ccc1O 154587 168128786 /nfs/dbraw/zinc/12/87/86/168128786.db2.gz KJWHRMZKJXOWFC-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc2n[nH]cc12 14983835 168128796 /nfs/dbraw/zinc/12/87/96/168128796.db2.gz HLNVECDTQXVGPS-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1cc(N)ccc1SC 39084452 168128803 /nfs/dbraw/zinc/12/88/03/168128803.db2.gz DHHOOXLPZOZXKF-UHFFFAOYSA-N 0 0 197.259 1.777 50 0 ADAARN COC(=O)c1cc(F)cc2ncoc12 169805836 168128806 /nfs/dbraw/zinc/12/88/06/168128806.db2.gz BQGUCTLCDRNHLN-UHFFFAOYSA-N 0 0 195.149 1.754 50 0 ADAARN COC(=O)c1cc(O)cc(OC)c1 3203969 168128812 /nfs/dbraw/zinc/12/88/12/168128812.db2.gz MNWFENBPJIWZOZ-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 ADAARN COC(=O)c1cc(F)c(C)cc1N 63134612 168128829 /nfs/dbraw/zinc/12/88/29/168128829.db2.gz CZTQUZMIXQMUGF-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(N)c1F 62350392 168128838 /nfs/dbraw/zinc/12/88/38/168128838.db2.gz WLDJUQONBUMMQH-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)sc1N 39424985 168128854 /nfs/dbraw/zinc/12/88/54/168128854.db2.gz NPMOAQRKBHOHII-UHFFFAOYSA-N 0 0 191.639 1.770 50 0 ADAARN COC(=O)c1cc(Cl)ccn1 337474 168128863 /nfs/dbraw/zinc/12/88/63/168128863.db2.gz VTENWIPSWAMPKI-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cc(C2CC2)[nH]n1 4955322 168128885 /nfs/dbraw/zinc/12/88/85/168128885.db2.gz JTJFTOJFVQTOQD-UHFFFAOYSA-N 0 0 166.180 1.074 50 0 in-vitro ADAARN COC(=O)c1cc(C=O)cnc1Cl 96300649 168128904 /nfs/dbraw/zinc/12/89/04/168128904.db2.gz UUQKEBOQYONEGT-UHFFFAOYSA-N 0 0 199.593 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(O)ccc1Cl 21298761 168128923 /nfs/dbraw/zinc/12/89/23/168128923.db2.gz UCNCJYKKAJVLQK-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(OC)c(F)c1 62350360 168128928 /nfs/dbraw/zinc/12/89/28/168128928.db2.gz GYGCYBGUMQWDFF-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN COC(=O)c1cc(F)cc(F)c1O 26895964 168128937 /nfs/dbraw/zinc/12/89/37/168128937.db2.gz WYPHUQIMIBVYFN-UHFFFAOYSA-N 0 0 188.129 1.457 50 0 ADAARN COC(=O)c1cc(Cl)cc(C=O)c1 95764427 168128960 /nfs/dbraw/zinc/12/89/60/168128960.db2.gz JUCIYUKIAAFMJA-UHFFFAOYSA-N 0 0 198.605 1.939 50 0 in-vitro ADAARN COC(=O)c1cc(O)c(OC)cc1C 196388945 168129036 /nfs/dbraw/zinc/12/90/36/168129036.db2.gz GRSYQFHQUSXDMT-UHFFFAOYSA-N 0 0 196.202 1.496 50 0 ADAARN COC(=O)c1cc(C=O)ccc1C 139772385 168129100 /nfs/dbraw/zinc/12/91/00/168129100.db2.gz MIIQLLBCEKFYBZ-UHFFFAOYSA-N 0 0 178.187 1.594 50 0 in-vitro ADAARN COC(=O)c1cc(N)ccc1N(C)C 39084007 168129106 /nfs/dbraw/zinc/12/91/06/168129106.db2.gz XEKRORJSPIKUHC-UHFFFAOYSA-N 0 0 194.234 1.121 50 0 ADAARN COC(=O)c1cc(F)cc(N)c1C 62664587 168129109 /nfs/dbraw/zinc/12/91/09/168129109.db2.gz KKIKUUCOPAYYIW-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 ADAARN COC(=O)c1cc(N)ccc1OC 5319416 168129115 /nfs/dbraw/zinc/12/91/15/168129115.db2.gz PSCXCIPPRCFAAO-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(OC)c1N 49569151 168129130 /nfs/dbraw/zinc/12/91/30/168129130.db2.gz BEWQCUSBIQLPDS-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 in-vitro ADAARN COC(=O)c1cc(F)ccn1 47202392 168129137 /nfs/dbraw/zinc/12/91/37/168129137.db2.gz WVUMSXSSXWAGJM-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 ADAARN COC(=O)c1cc(CC(C)C)nn1C 83186414 168129147 /nfs/dbraw/zinc/12/91/47/168129147.db2.gz ULHIWRQHMDGOPQ-UHFFFAOYSA-N 0 0 196.250 1.405 50 0 ADAARN COC(=O)c1cc(F)c2c[nH]nc2c1 14983815 168129152 /nfs/dbraw/zinc/12/91/52/168129152.db2.gz OGNUHWXVLARXKB-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1cc(OC)ccc1C=O 75595606 168129160 /nfs/dbraw/zinc/12/91/60/168129160.db2.gz FLIQGLSIXZFUCN-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 ADAARN COC(=O)c1cc(F)c(F)cc1F 21298582 168129163 /nfs/dbraw/zinc/12/91/63/168129163.db2.gz WHJMGBFVYCLTFS-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 in-vitro ADAARN COC(=O)c1cc(N)cc(F)c1F 62350590 168129207 /nfs/dbraw/zinc/12/92/07/168129207.db2.gz CMYVFGDGDDRZQO-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(C)cc1OC 59708881 168129216 /nfs/dbraw/zinc/12/92/16/168129216.db2.gz MGEJZMJPOJPNEY-UHFFFAOYSA-N 0 0 195.218 1.372 50 0 ADAARN COC(=O)c1cc(C=O)oc1C 161942 168129237 /nfs/dbraw/zinc/12/92/37/168129237.db2.gz WINMHOHYPKKTEM-UHFFFAOYSA-N 0 0 168.148 1.187 50 0 in-vitro ADAARN COC(=O)c1cc(F)cnc1OC 34364245 168129264 /nfs/dbraw/zinc/12/92/64/168129264.db2.gz DDKRCQZGZYDVLM-UHFFFAOYSA-N 0 0 185.154 1.016 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)cc(C)n1 98175526 168129271 /nfs/dbraw/zinc/12/92/71/168129271.db2.gz KAQXLVOZAVBDRT-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 ADAARN COC(=O)c1cc(F)c(F)cc1N 14989363 168129283 /nfs/dbraw/zinc/12/92/83/168129283.db2.gz VIAQNTRKUPBQKR-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(C=O)ccc1OC 34534608 168129286 /nfs/dbraw/zinc/12/92/86/168129286.db2.gz CNRMXICSYWVJRD-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 ADAARN COC(=O)c1cc(Cl)cnc1F 47202273 168129356 /nfs/dbraw/zinc/12/93/56/168129356.db2.gz JJJHOPBXCBBKKE-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1cc(Cl)cnc1N 21993868 168129371 /nfs/dbraw/zinc/12/93/71/168129371.db2.gz PEYKGXOKTQNWCI-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cc(O)cc(Cl)c1 34583244 168129375 /nfs/dbraw/zinc/12/93/75/168129375.db2.gz AUILWNSXFXPDID-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1cc(C2CC2)sc1N 39084405 168129392 /nfs/dbraw/zinc/12/93/92/168129392.db2.gz IQSQYRLTSXFHLF-UHFFFAOYSA-N 0 0 197.259 1.994 50 0 ADAARN COC(=O)c1cc(N)ccc1Cl 4344261 168129427 /nfs/dbraw/zinc/12/94/27/168129427.db2.gz LBNPBOFVHYOPIB-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1cc(N)ccc1F 12505596 168129433 /nfs/dbraw/zinc/12/94/33/168129433.db2.gz ILVPFTMKCHREDJ-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1cc(C)nc(Cl)c1 2525304 168129436 /nfs/dbraw/zinc/12/94/36/168129436.db2.gz BDWMGYZSQKGUFA-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 ADAARN COC(=O)c1cc(C=O)cc(OC)c1 95760877 168129440 /nfs/dbraw/zinc/12/94/40/168129440.db2.gz WFYPMONPCUQCRM-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 in-vitro ADAARN COC(=O)c1cc(N)c(F)cc1F 11803994 168129448 /nfs/dbraw/zinc/12/94/48/168129448.db2.gz HHAREYZKVHGBEP-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(F)c1N 37475414 168129491 /nfs/dbraw/zinc/12/94/91/168129491.db2.gz UZQBFUJQVJXUCQ-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 ADAARN COC(=O)c1cc(C)nc(Cl)n1 2163297 168129495 /nfs/dbraw/zinc/12/94/95/168129495.db2.gz ZNPORLVPCMFKOR-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 in-vitro ADAARN COC(=O)c1cc(C=O)ccc1F 66323419 168129500 /nfs/dbraw/zinc/12/95/00/168129500.db2.gz PMWMARHAHYBCLQ-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1cc(F)ccc1C=O 95775341 168129504 /nfs/dbraw/zinc/12/95/04/168129504.db2.gz OZWXXLYOYCZGTE-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1cc(F)cc(F)c1F 44199521 168129524 /nfs/dbraw/zinc/12/95/24/168129524.db2.gz QPGISBCCZGVQNJ-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 ADAARN COC(=O)c1cc(C=O)cs1 22201808 168129530 /nfs/dbraw/zinc/12/95/30/168129530.db2.gz ANWBBQDQVAXJJX-UHFFFAOYSA-N 0 0 170.189 1.347 50 0 ADAARN COC(=O)c1cc(N)cs1 34448576 168129531 /nfs/dbraw/zinc/12/95/31/168129531.db2.gz HCRQNZWIOUMCOW-UHFFFAOYSA-N 0 0 157.194 1.117 50 0 in-vitro ADAARN COC(=O)c1cc(C)oc1C 388607 168129549 /nfs/dbraw/zinc/12/95/49/168129549.db2.gz MNFOIGQBJZVPCS-UHFFFAOYSA-N 0 0 154.165 1.683 50 0 ADAARN COC(=O)c1cc(O)c(C)c(F)c1 82046793 168129552 /nfs/dbraw/zinc/12/95/52/168129552.db2.gz XGUDTZGRCCTTMQ-UHFFFAOYSA-N 0 0 184.166 1.626 50 0 ADAARN COC(=O)c1cc(OC)ccc1F 44199514 168129572 /nfs/dbraw/zinc/12/95/72/168129572.db2.gz ZETKHKZCKYBTQF-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1cc(N)c2cc[nH]c2c1 8698107 168129575 /nfs/dbraw/zinc/12/95/75/168129575.db2.gz DJZJHJRWIVNSIT-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN COC(=O)c1cc2ccc(N)cc2[nH]1 45800796 168129752 /nfs/dbraw/zinc/12/97/52/168129752.db2.gz PSEIRKHMARZIRI-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN COC(=O)c1ccc(C)nc1Cl 39383166 168129775 /nfs/dbraw/zinc/12/97/75/168129775.db2.gz SHKDOGHJQHIIRD-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cc2ccccn2n1 30677859 168129816 /nfs/dbraw/zinc/12/98/16/168129816.db2.gz COIDYSXDRKQDJA-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1ccc(C(C)=O)s1 39410194 168129828 /nfs/dbraw/zinc/12/98/28/168129828.db2.gz ZZCGDQGSNGPPBQ-UHFFFAOYSA-N 0 0 184.216 1.737 50 0 in-vitro ADAARN COC(=O)c1ccc(C)cc1 391965 168129842 /nfs/dbraw/zinc/12/98/42/168129842.db2.gz QSSJZLPUHJDYKF-UHFFFAOYSA-N 0 0 150.177 1.782 50 0 in-vitro ADAARN COC(=O)c1ccc(C=O)nc1Cl 66327893 168129892 /nfs/dbraw/zinc/12/98/92/168129892.db2.gz JJUTWPRIZYVAMK-UHFFFAOYSA-N 0 0 199.593 1.334 50 0 ADAARN COC(=O)c1ccc(C)c(C=O)c1O 75581586 168129921 /nfs/dbraw/zinc/12/99/21/168129921.db2.gz HWQNJZUEPAJBKH-UHFFFAOYSA-N 0 0 194.186 1.300 50 0 ADAARN COC(=O)c1cc2ccc(O)cc2o1 38847326 168129952 /nfs/dbraw/zinc/12/99/52/168129952.db2.gz QWFLVOPCTQNVAN-UHFFFAOYSA-N 0 0 192.170 1.925 50 0 in-vitro ADAARN COC(=O)c1cc2oc(C)cc2[nH]1 1345186 168129964 /nfs/dbraw/zinc/12/99/64/168129964.db2.gz NJMHLPYIHMAHRE-UHFFFAOYSA-N 0 0 179.175 1.856 50 0 ADAARN COC(=O)c1cc2cc[nH]c2cn1 79065461 168130012 /nfs/dbraw/zinc/13/00/12/168130012.db2.gz JKZKPRSBRUHIER-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc(C)c(C)c1N 37475355 168130016 /nfs/dbraw/zinc/13/00/16/168130016.db2.gz SHRUMQVHQPPAGZ-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 ADAARN COC(=O)c1ccc(C)o1 2528629 168130044 /nfs/dbraw/zinc/13/00/44/168130044.db2.gz XBYZJUMTKHUJIY-UHFFFAOYSA-N 0 0 140.138 1.375 50 0 in-vitro ADAARN COC(=O)c1ccc(C(F)(F)F)[nH]1 37593622 168130070 /nfs/dbraw/zinc/13/00/70/168130070.db2.gz PQFWTUPLKUNQPO-UHFFFAOYSA-N 0 0 193.124 1.820 50 0 ADAARN COC(=O)c1ccc(C=O)c(Cl)c1 59143707 168130075 /nfs/dbraw/zinc/13/00/75/168130075.db2.gz HTBWDEJOUJMERN-UHFFFAOYSA-N 0 0 198.605 1.939 50 0 in-vitro ADAARN COC(=O)c1cc2cc(O)ccc2[nH]1 27551811 168130122 /nfs/dbraw/zinc/13/01/22/168130122.db2.gz JOGDFBLWRNQZRO-UHFFFAOYSA-N 0 0 191.186 1.660 50 0 ADAARN COC(=O)c1ccc(C=O)c(OC)c1 39117350 168130138 /nfs/dbraw/zinc/13/01/38/168130138.db2.gz KCBBJVDPDKULDQ-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 in-vitro ADAARN COC(=O)c1cc2c(o1)CCCC2=O 26441298 168130188 /nfs/dbraw/zinc/13/01/88/168130188.db2.gz CBPMPHNVWLGIEW-UHFFFAOYSA-N 0 0 194.186 1.585 50 0 ADAARN COC(=O)c1ccc(C)c(Cl)n1 77028609 168130197 /nfs/dbraw/zinc/13/01/97/168130197.db2.gz AMIHCSRDGRJMTO-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cc2c[nH]nc2cc1F 89197004 168130199 /nfs/dbraw/zinc/13/01/99/168130199.db2.gz DMMMUSOUXYYTES-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1ccc(C=O)c(Cl)n1 35962496 168130206 /nfs/dbraw/zinc/13/02/06/168130206.db2.gz GLJJPKUXBBTQIS-UHFFFAOYSA-N 0 0 199.593 1.334 50 0 ADAARN COC(=O)c1ccc(C)[nH]1 1721010 168130208 /nfs/dbraw/zinc/13/02/08/168130208.db2.gz CQYALQAMQXUBRO-UHFFFAOYSA-N 0 0 139.154 1.110 50 0 in-vitro ADAARN COC(=O)c1cc2occc2[nH]1 3030560 168130216 /nfs/dbraw/zinc/13/02/16/168130216.db2.gz LIIJOCBTGRORSY-UHFFFAOYSA-N 0 0 165.148 1.548 50 0 in-vitro ADAARN COC(=O)c1ccc(C)c(O)c1 1608475 168130233 /nfs/dbraw/zinc/13/02/33/168130233.db2.gz GCSINTLJUNXLLU-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 ADAARN COC(=O)c1ccc(C(C)=O)cc1O 75581567 168130235 /nfs/dbraw/zinc/13/02/35/168130235.db2.gz ATVFLHHFBWGFDZ-UHFFFAOYSA-N 0 0 194.186 1.381 50 0 ADAARN COC(=O)c1cc2scnc2[nH]1 96300635 168130285 /nfs/dbraw/zinc/13/02/85/168130285.db2.gz NNMYQMZSIGPQHV-UHFFFAOYSA-N 0 0 182.204 1.411 50 0 in-vitro ADAARN COC(=O)c1ccc(C)cc1OC 4290724 168130323 /nfs/dbraw/zinc/13/03/23/168130323.db2.gz LHNVKRSDQCCHEK-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1ccc(C=O)c(C)c1 59143672 168130335 /nfs/dbraw/zinc/13/03/35/168130335.db2.gz BNDZGHTWTJZPSE-UHFFFAOYSA-N 0 0 178.187 1.594 50 0 ADAARN 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1.726 50 0 in-vitro ADAARN COC(=O)c1cc2[nH]ccc2cn1 71863859 168130442 /nfs/dbraw/zinc/13/04/42/168130442.db2.gz KXNQLDAXQRDEAD-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1cc2ccc[nH]c-2n1 12404833 168130471 /nfs/dbraw/zinc/13/04/71/168130471.db2.gz HWOQCGSIDCQVRM-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc(C(C)=O)cc1N 39083884 168130538 /nfs/dbraw/zinc/13/05/38/168130538.db2.gz UHXUFAOTGWYTTA-UHFFFAOYSA-N 0 0 193.202 1.258 50 0 in-vitro ADAARN COC(=O)c1cc2nc(C)sc2[nH]1 9691699 168130560 /nfs/dbraw/zinc/13/05/60/168130560.db2.gz MBPHGERLDKUERE-UHFFFAOYSA-N 0 0 196.231 1.719 50 0 ADAARN COC(=O)c1cc2cccn2cn1 1859332 168130580 /nfs/dbraw/zinc/13/05/80/168130580.db2.gz XIGGGCODPDINQX-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 ADAARN COC(=O)c1ccc(C)c(N)c1 152678 168130601 /nfs/dbraw/zinc/13/06/01/168130601.db2.gz YEPWCJHMSVABPQ-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1cc2ccc(O)cc2[nH]1 31772032 168130637 /nfs/dbraw/zinc/13/06/37/168130637.db2.gz 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ZVLYVFAFWIZUJP-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1cc2oc(C=O)cc2[nH]1 19928612 168131069 /nfs/dbraw/zinc/13/10/69/168131069.db2.gz RDJJCRWCUARXEE-UHFFFAOYSA-N 0 0 193.158 1.360 50 0 ADAARN COC(=O)c1ccc(CCO)cc1 14451073 168131076 /nfs/dbraw/zinc/13/10/76/168131076.db2.gz KIDZPYBADRFBHD-UHFFFAOYSA-N 0 0 180.203 1.008 50 0 ADAARN COC(=O)c1ccc(C=O)cc1Cl 98180735 168131088 /nfs/dbraw/zinc/13/10/88/168131088.db2.gz UTMVVAXABVYJEA-UHFFFAOYSA-N 0 0 198.605 1.939 50 0 in-vitro ADAARN COC(=O)c1ccc(C(N)=S)cc1 39320575 168131110 /nfs/dbraw/zinc/13/11/10/168131110.db2.gz FWQVHCUKDCCJSJ-UHFFFAOYSA-N 0 0 195.243 1.107 50 0 in-vitro ADAARN COC(=O)c1ccc(C(C)=O)c(C)c1 95760939 168131149 /nfs/dbraw/zinc/13/11/49/168131149.db2.gz FBQAYGQDIITNCL-UHFFFAOYSA-N 0 0 192.214 1.984 50 0 ADAARN COC(=O)c1cc2cc(O)ccc2o1 38888223 168131245 /nfs/dbraw/zinc/13/12/45/168131245.db2.gz KPSJSEXMKPMEAM-UHFFFAOYSA-N 0 0 192.170 1.925 50 0 ADAARN COC(=O)c1ccc(C)c(F)c1 21300659 168131252 /nfs/dbraw/zinc/13/12/52/168131252.db2.gz RAFFOVQBMRBRCS-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN COC(=O)c1ccc(C(C)=O)cc1 1397331 168131255 /nfs/dbraw/zinc/13/12/55/168131255.db2.gz QNTSFZXGLAHYLC-UHFFFAOYSA-N 0 0 178.187 1.676 50 0 ADAARN COC(=O)c1cc2c[nH]ccc-2n1 66055227 168131259 /nfs/dbraw/zinc/13/12/59/168131259.db2.gz ZUHGKNJPPTUPIH-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cc2ccc(C)[nH]c-2n1 95830278 168131353 /nfs/dbraw/zinc/13/13/53/168131353.db2.gz CTFHBVXIRMBQJC-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1ccc(C=O)c(F)c1 77020731 168131444 /nfs/dbraw/zinc/13/14/44/168131444.db2.gz GJYBURAJRAHKAW-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1ccc(C)c(N)c1C 85210528 168131454 /nfs/dbraw/zinc/13/14/54/168131454.db2.gz VXCDYRLZDFQUCJ-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COC(=O)c1cc2cccnc2n1C 44831788 168131472 /nfs/dbraw/zinc/13/14/72/168131472.db2.gz YHZKMMZEVYGRQA-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1ccc(C)cn1 1701251 168131476 /nfs/dbraw/zinc/13/14/76/168131476.db2.gz GLXLMXAFURBIEZ-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1cc2occc2n1C 4271671 168131511 /nfs/dbraw/zinc/13/15/11/168131511.db2.gz HLHDMNYTHYLWHL-UHFFFAOYSA-N 0 0 179.175 1.558 50 0 ADAARN COC(=O)c1ccc(C=O)cc1F 74937744 168131525 /nfs/dbraw/zinc/13/15/25/168131525.db2.gz CFMGPKZYEUOERS-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1ccc(C(C)=O)nc1 34568670 168131537 /nfs/dbraw/zinc/13/15/37/168131537.db2.gz GORGQDZBRJIMDB-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 in-vitro ADAARN COC(=O)c1ccc(C)c(CO)c1 75844806 168131566 /nfs/dbraw/zinc/13/15/66/168131566.db2.gz QSMKKOCKOHLUSC-UHFFFAOYSA-N 0 0 180.203 1.274 50 0 in-vitro ADAARN COC(=O)c1ccc(C)s1 20250158 168131568 /nfs/dbraw/zinc/13/15/68/168131568.db2.gz NEPZGUGQLAOODR-UHFFFAOYSA-N 0 0 156.206 1.843 50 0 in-vitro ADAARN COC(=O)c1ccc(N)cc1OC 53159 168131624 /nfs/dbraw/zinc/13/16/24/168131624.db2.gz YUPQMVSYNJQULF-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)OCC2 95936168 168131637 /nfs/dbraw/zinc/13/16/37/168131637.db2.gz OVZHUVTYFSNMMA-UHFFFAOYSA-N 0 0 178.187 1.408 50 0 ADAARN COC(=O)c1ccc2c(n1)CCC2 222905229 168131649 /nfs/dbraw/zinc/13/16/49/168131649.db2.gz SKDLNMGWOZEBPZ-UHFFFAOYSA-N 0 0 177.203 1.357 50 0 in-vitro ADAARN COC(=O)c1ccc(N(C)C)nc1F 135718956 168131659 /nfs/dbraw/zinc/13/16/59/168131659.db2.gz DDRVSQDSMWRGAB-UHFFFAOYSA-N 0 0 198.197 1.073 50 0 ADAARN COC(=O)c1ccc(F)nc1F 43224396 168131671 /nfs/dbraw/zinc/13/16/71/168131671.db2.gz FTFGRVXYRDOUJN-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH]c(=O)oc2c1 39247236 168131674 /nfs/dbraw/zinc/13/16/74/168131674.db2.gz FUJBKRLYHYJMNF-UHFFFAOYSA-N 0 0 193.158 1.320 50 0 in-vitro ADAARN COC(=O)c1ccc(F)cn1 39088656 168131677 /nfs/dbraw/zinc/13/16/77/168131677.db2.gz KCMBKUFSDZMQEM-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(C=O)c1 75844334 168131680 /nfs/dbraw/zinc/13/16/80/168131680.db2.gz VJWHOSFTDOXSAS-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1ccc2nnsc2c1 227771 168131706 /nfs/dbraw/zinc/13/17/06/168131706.db2.gz RLPJBFFHKGWDAY-UHFFFAOYSA-N 0 0 194.215 1.478 50 0 ADAARN COC(=O)c1ccc2c(c1)CC[C@@H]2O 36448427 168131710 /nfs/dbraw/zinc/13/17/10/168131710.db2.gz OYRBEGWNWCOVEX-JTQLQIEISA-N 0 0 192.214 1.453 50 0 in-vitro ADAARN COC(=O)c1ccc(N(C)C)cc1 4707554 168131754 /nfs/dbraw/zinc/13/17/54/168131754.db2.gz DBQGARDMYOMOOS-UHFFFAOYSA-N 0 0 179.219 1.539 50 0 in-vitro ADAARN COC(=O)c1ccc(N)cc1Cl 2513307 168131771 /nfs/dbraw/zinc/13/17/71/168131771.db2.gz DSHBGNPOIBSIOQ-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 ADAARN COC(=O)c1ccc2nccnc2c1 71451 168131782 /nfs/dbraw/zinc/13/17/82/168131782.db2.gz VFPWJISMXACHIG-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(OC)c1 32191994 168131790 /nfs/dbraw/zinc/13/17/90/168131790.db2.gz BKTVDAXZKFVQPF-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)c(N)c1 1467533 168131808 /nfs/dbraw/zinc/13/18/08/168131808.db2.gz LOCJPOYKBUUVKU-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1ccc2n[nH]cc2c1 14983424 168131810 /nfs/dbraw/zinc/13/18/10/168131810.db2.gz LPLOEZPPYOSNEW-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc(N)c(C)c1F 54967244 168131816 /nfs/dbraw/zinc/13/18/16/168131816.db2.gz ZUJJTDMBGBYZPD-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 ADAARN COC(=O)c1ccc(OC)s1 90548210 168131824 /nfs/dbraw/zinc/13/18/24/168131824.db2.gz OSWCXRSVUFRZRI-UHFFFAOYSA-N 0 0 172.205 1.543 50 0 ADAARN COC(=O)c1ccc(OC)c(F)c1N 71790461 168131842 /nfs/dbraw/zinc/13/18/42/168131842.db2.gz UBKIXHUPQNDLCP-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN COC(=O)c1ccc(N)s1 4219053 168131855 /nfs/dbraw/zinc/13/18/55/168131855.db2.gz NNQTUMGJWXJMIR-UHFFFAOYSA-N 0 0 157.194 1.117 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)cn1 14982485 168131886 /nfs/dbraw/zinc/13/18/86/168131886.db2.gz QHFFLLBWCXVJGO-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 ADAARN COC(=O)c1ccc(F)c(F)c1N 31829484 168131896 /nfs/dbraw/zinc/13/18/96/168131896.db2.gz MQSMXRFDHQTFDU-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1ccc(F)nc1 2384029 168131911 /nfs/dbraw/zinc/13/19/11/168131911.db2.gz HLYBWNNPVXFCPZ-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1ccc(O)c(F)c1 2558779 168131941 /nfs/dbraw/zinc/13/19/41/168131941.db2.gz IYUSGKSCDUJSKS-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1ccc2nonc2c1 14988161 168131946 /nfs/dbraw/zinc/13/19/46/168131946.db2.gz FGMQDQDIEOCBPY-UHFFFAOYSA-N 0 0 178.147 1.009 50 0 ADAARN COC(=O)c1ccc(OC)nc1C 72224013 168131952 /nfs/dbraw/zinc/13/19/52/168131952.db2.gz LOCSATDVCLSGPT-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)NCCO2 8699803 168131960 /nfs/dbraw/zinc/13/19/60/168131960.db2.gz CCROCSXSFACGHR-UHFFFAOYSA-N 0 0 193.202 1.278 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)OCCO2 4862922 168131965 /nfs/dbraw/zinc/13/19/65/168131965.db2.gz GYUXWAIDEGEMEE-UHFFFAOYSA-N 0 0 194.186 1.244 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH]ccc2c1 156439 168131968 /nfs/dbraw/zinc/13/19/68/168131968.db2.gz DRYBMFJLYYEOBZ-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)nc1F 34500389 168131970 /nfs/dbraw/zinc/13/19/70/168131970.db2.gz YLLWDQYTWVZRJD-UHFFFAOYSA-N 0 0 185.154 1.016 50 0 in-vitro ADAARN COC(=O)c1ccc(N(C)C)c(N)c1 22124346 168131975 /nfs/dbraw/zinc/13/19/75/168131975.db2.gz GOHFIZZBXDXZSR-UHFFFAOYSA-N 0 0 194.234 1.121 50 0 ADAARN COC(=O)c1ccc2c(c1)C[C@H](C)O2 16609730 168131994 /nfs/dbraw/zinc/13/19/94/168131994.db2.gz SHTUDRHLHSNFRJ-ZETCQYMHSA-N 0 0 192.214 1.797 50 0 ADAARN COC(=O)c1ccc2c(c1)CCC2 9280670 168132013 /nfs/dbraw/zinc/13/20/13/168132013.db2.gz QMBOGHRCVUZBIR-UHFFFAOYSA-N 0 0 176.215 1.962 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)nc1C 72207594 168132015 /nfs/dbraw/zinc/13/20/15/168132015.db2.gz BBXGEZRYRMLKTJ-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(N)c1 8729992 168132018 /nfs/dbraw/zinc/13/20/18/168132018.db2.gz ABELEDYNIKPYTP-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1ccc([C@H](C)O)cc1 160365 168132045 /nfs/dbraw/zinc/13/20/45/168132045.db2.gz KAXLTAULVFFCNL-ZETCQYMHSA-N 0 0 180.203 1.527 50 0 in-vitro ADAARN COC(=O)c1ccc(CO)cc1C 95836344 168132048 /nfs/dbraw/zinc/13/20/48/168132048.db2.gz DSCDSFHUSZSPLM-UHFFFAOYSA-N 0 0 180.203 1.274 50 0 in-vitro ADAARN COC(=O)c1ccc(O)cc1F 47202371 168132051 /nfs/dbraw/zinc/13/20/51/168132051.db2.gz WYSPMXSNCAFCFV-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 ADAARN COC(=O)c1ccc(F)c(CO)c1 75844796 168132060 /nfs/dbraw/zinc/13/20/60/168132060.db2.gz BGNYVZWFGWVYFM-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1ccc(OC)cc1N 21299498 168132063 /nfs/dbraw/zinc/13/20/63/168132063.db2.gz CEKCJQBZVNIMLD-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1ccc(N)cc1 157537 168132088 /nfs/dbraw/zinc/13/20/88/168132088.db2.gz LZXXNPOYQCLXRS-UHFFFAOYSA-N 0 0 151.165 1.055 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)CCC2=O 38672266 168132095 /nfs/dbraw/zinc/13/20/95/168132095.db2.gz YYKBHCRUMAMBPY-UHFFFAOYSA-N 0 0 190.198 1.602 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)CCN2 19722370 168132098 /nfs/dbraw/zinc/13/20/98/168132098.db2.gz VVAPQJBMJBCZMH-UHFFFAOYSA-N 0 0 177.203 1.441 50 0 in-vitro ADAARN COC(=O)c1ccc2nn(C)cc2c1 30678053 168132111 /nfs/dbraw/zinc/13/21/11/168132111.db2.gz ZOXYVIUYSOLWRJ-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(C(C)=O)c1 75844560 168132112 /nfs/dbraw/zinc/13/21/12/168132112.db2.gz UUACGIJGQLBVJL-UHFFFAOYSA-N 0 0 196.177 1.815 50 0 ADAARN COC(=O)c1ccc2oc(C)nc2c1 8729917 168132126 /nfs/dbraw/zinc/13/21/26/168132126.db2.gz UFLDNRAXHGPDOD-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 in-vitro ADAARN COC(=O)c1ccc2n[nH]cc2c1F 89196897 168132129 /nfs/dbraw/zinc/13/21/29/168132129.db2.gz LMALPYKUYVAWGI-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1ccc(O)cc1Cl 2529202 168132137 /nfs/dbraw/zinc/13/21/37/168132137.db2.gz BJZFMXJQJZUATE-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)OCCN2 40564540 168132161 /nfs/dbraw/zinc/13/21/61/168132161.db2.gz QHAIQLAFSPRIGM-UHFFFAOYSA-N 0 0 193.202 1.278 50 0 in-vitro ADAARN COC(=O)c1ccc(O)c(C(C)=O)c1 90225617 168132173 /nfs/dbraw/zinc/13/21/73/168132173.db2.gz FPYAQSSSRQZXMS-UHFFFAOYSA-N 0 0 194.186 1.381 50 0 in-vitro ADAARN COC(=O)c1ccc2ncncc2c1 89157635 168132182 /nfs/dbraw/zinc/13/21/82/168132182.db2.gz FIDDZFIGUIOGRU-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)c(C=O)c1 91305382 168132195 /nfs/dbraw/zinc/13/21/95/168132195.db2.gz NTQXOXZCWHKHOA-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 ADAARN COC(=O)c1ccc(N)c(F)c1 8729946 168132198 /nfs/dbraw/zinc/13/21/98/168132198.db2.gz DOMJYWCXCVFKCA-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1ccc(F)cc1OC 21985389 168132208 /nfs/dbraw/zinc/13/22/08/168132208.db2.gz LJUAEPNTXDJBRX-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)c(OC)c1 406991 168132213 /nfs/dbraw/zinc/13/22/13/168132213.db2.gz BIGQPYZPEWAPBG-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 biogenic,in-vitro ADAARN COC(=O)c1ccc(O)cc1C 39212859 168132227 /nfs/dbraw/zinc/13/22/27/168132227.db2.gz FINKSGWSBJRISB-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1ccc2c(ccn2C)c1 39168790 168132235 /nfs/dbraw/zinc/13/22/35/168132235.db2.gz VJJMGOYLSMSMCD-UHFFFAOYSA-N 0 0 189.214 1.965 50 0 in-vitro ADAARN COC(=O)c1ccc(N)cc1C 15442543 168132259 /nfs/dbraw/zinc/13/22/59/168132259.db2.gz NRTWXBXJSGGTTE-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1ccc2cnn(C)c2c1 30678046 168132273 /nfs/dbraw/zinc/13/22/73/168132273.db2.gz RPHJVNKZUSDUDA-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1ccc2ncn(C)c2c1 39039059 168132285 /nfs/dbraw/zinc/13/22/85/168132285.db2.gz SQVPAFJTHBHULZ-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1ccc(F)c(F)c1 166795 168132291 /nfs/dbraw/zinc/13/22/91/168132291.db2.gz DWRVHDWKWKFSAI-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(Cl)n1 47202568 168132321 /nfs/dbraw/zinc/13/23/21/168132321.db2.gz LZGCVVSRZHFYPF-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)NCC2 8699789 168132332 /nfs/dbraw/zinc/13/23/32/168132332.db2.gz IVFIWGSRKYSLLR-UHFFFAOYSA-N 0 0 177.203 1.441 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(C)c1N 43321423 168132334 /nfs/dbraw/zinc/13/23/34/168132334.db2.gz KQAJSIFCOAYAIE-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN COC(=O)c1ccc2ocnc2c1 8729915 168132341 /nfs/dbraw/zinc/13/23/41/168132341.db2.gz VHLBJWCXFIGALN-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1ccc2nc(C)oc2c1 2157903 168132361 /nfs/dbraw/zinc/13/23/61/168132361.db2.gz CIGMBXJEQUHKPR-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)c(O)c1 403183 168132380 /nfs/dbraw/zinc/13/23/80/168132380.db2.gz QXOXUEFXRSIYSW-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)cc1O 1872283 168132384 /nfs/dbraw/zinc/13/23/84/168132384.db2.gz QXDWMJQRXWLSDP-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1ccc(NC=O)c(F)c1 85224891 168132389 /nfs/dbraw/zinc/13/23/89/168132389.db2.gz HECHHBNGQFHWHW-UHFFFAOYSA-N 0 0 197.165 1.181 50 0 ADAARN COC(=O)c1ccc2c(N)noc2c1 88190077 168132391 /nfs/dbraw/zinc/13/23/91/168132391.db2.gz KSRNYBHUJUPJTP-UHFFFAOYSA-N 0 0 192.174 1.197 50 0 ADAARN COC(=O)c1ccc(N)c(C)c1 153331 168132404 /nfs/dbraw/zinc/13/24/04/168132404.db2.gz ZHIPSMIKSRYZFV-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 ADAARN COC(=O)c1ccc2c(c1)NCCN2 95080529 168132411 /nfs/dbraw/zinc/13/24/11/168132411.db2.gz PIHCQPYCRVXZGU-UHFFFAOYSA-N 0 0 192.218 1.311 50 0 ADAARN COC(=O)c1ccc2c(c1)C[C@@H](C)O2 16609732 168132419 /nfs/dbraw/zinc/13/24/19/168132419.db2.gz SHTUDRHLHSNFRJ-SSDOTTSWSA-N 0 0 192.214 1.797 50 0 ADAARN COC(=O)c1ccc(NC(C)=O)o1 1023952 168132424 /nfs/dbraw/zinc/13/24/24/168132424.db2.gz QNNUFCFGWWVMMX-UHFFFAOYSA-N 0 0 183.163 1.025 50 0 ADAARN COC(=O)c1ccc(N)c(F)c1F 4268498 168132429 /nfs/dbraw/zinc/13/24/29/168132429.db2.gz MMVSLKNBOJAPEC-UHFFFAOYSA-N 0 0 187.145 1.334 50 0 in-vitro ADAARN COC(=O)c1ccc2ncoc2c1 42784449 168132434 /nfs/dbraw/zinc/13/24/34/168132434.db2.gz QIZBJGJDALUIEN-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1ccc2nnccc2c1 34455182 168132435 /nfs/dbraw/zinc/13/24/35/168132435.db2.gz JMLKGGQGRGKUFU-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 ADAARN COC(=O)c1ccc(F)cc1C 16082615 168132436 /nfs/dbraw/zinc/13/24/36/168132436.db2.gz ZQFCTCYDRQFPBU-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN COC(=O)c1ccc(NC(C)=O)cc1 134409 168132440 /nfs/dbraw/zinc/13/24/40/168132440.db2.gz QKWTXJSLAZKYGV-UHFFFAOYSA-N 0 0 193.202 1.432 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(O)c1 12359074 168132442 /nfs/dbraw/zinc/13/24/42/168132442.db2.gz CUGWNEOTLGLGDG-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH]nc(C)c2c1 85210388 168132450 /nfs/dbraw/zinc/13/24/50/168132450.db2.gz HWZPYTDUHRCVLH-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1ccc2c(C)c[nH]c2n1 206023910 168132459 /nfs/dbraw/zinc/13/24/59/168132459.db2.gz HPUHPMBVQABHKY-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1ccc2snnc2c1 161648 168132471 /nfs/dbraw/zinc/13/24/71/168132471.db2.gz JCRFJMHWEAYQAA-UHFFFAOYSA-N 0 0 194.215 1.478 50 0 in-vitro ADAARN COC(=O)c1ccc2occc2c1O 14443345 168132477 /nfs/dbraw/zinc/13/24/77/168132477.db2.gz HYRURJQQQURGQC-UHFFFAOYSA-N 0 0 192.170 1.925 50 0 ADAARN COC(=O)c1ccc(Cl)o1 39189352 168132481 /nfs/dbraw/zinc/13/24/81/168132481.db2.gz WXVHAUZPVNUGSJ-UHFFFAOYSA-N 0 0 160.556 1.720 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)cc1C 20154683 168132483 /nfs/dbraw/zinc/13/24/83/168132483.db2.gz OGYAVWKYDVBIMW-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1ccc2nc(C)cn2c1 61997467 168132514 /nfs/dbraw/zinc/13/25/14/168132514.db2.gz QUGDRECJYGCLIY-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1ccc(F)cc1F 2506733 168132525 /nfs/dbraw/zinc/13/25/25/168132525.db2.gz YQUHULOBTDYMAG-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 ADAARN COC(=O)c1ccc2nccn2c1 3884293 168132543 /nfs/dbraw/zinc/13/25/43/168132543.db2.gz BTDBMFODXFTFIL-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)CCN2C 75852220 168132564 /nfs/dbraw/zinc/13/25/64/168132564.db2.gz DJWDRLHVOWKIMJ-UHFFFAOYSA-N 0 0 191.230 1.466 50 0 ADAARN COC(=O)c1ccc2ccn(C)c2c1 1494961 168132596 /nfs/dbraw/zinc/13/25/96/168132596.db2.gz NMILWYUYIFMKTE-UHFFFAOYSA-N 0 0 189.214 1.965 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(C)n1 64033983 168132601 /nfs/dbraw/zinc/13/26/01/168132601.db2.gz IZTDWPKQBPEJHU-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 in-vitro ADAARN COC(=O)c1ccc2cc[nH]c2n1 66054464 168132607 /nfs/dbraw/zinc/13/26/07/168132607.db2.gz XNOPDFAJQROROS-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc2nsnc2c1 71458 168132631 /nfs/dbraw/zinc/13/26/31/168132631.db2.gz LRMFSMKHXKDUDG-UHFFFAOYSA-N 0 0 194.215 1.478 50 0 ADAARN COC(=O)c1ccc([C@@H](C)O)cc1 160367 168132633 /nfs/dbraw/zinc/13/26/33/168132633.db2.gz KAXLTAULVFFCNL-SSDOTTSWSA-N 0 0 180.203 1.527 50 0 in-vitro ADAARN COC(=O)C1=CCC(=O)S1 34284371 168132636 /nfs/dbraw/zinc/13/26/36/168132636.db2.gz JXLNWXSFQZMWPP-UHFFFAOYSA-N 0 0 158.178 1.240 50 0 ADAARN COC(=O)c1ccc(OC)c(C)c1 21303604 168132644 /nfs/dbraw/zinc/13/26/44/168132644.db2.gz NRJGLTXKVDHVPG-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1ccc(N)c(Cl)c1 1437420 168132650 /nfs/dbraw/zinc/13/26/50/168132650.db2.gz WKVJBYKFGNVWLM-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)c(F)c1 28278749 168132653 /nfs/dbraw/zinc/13/26/53/168132653.db2.gz MIKOKYAREMINFF-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1ccc(O)c(C)c1C 34370772 168132654 /nfs/dbraw/zinc/13/26/54/168132654.db2.gz YRTMTNQHJZLDOA-UHFFFAOYSA-N 0 0 180.203 1.796 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)nc1N 71788969 168132665 /nfs/dbraw/zinc/13/26/65/168132665.db2.gz JEIXBBIBJBCFBI-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1ccc2c(cnn2C)c1 30678042 168132677 /nfs/dbraw/zinc/13/26/77/168132677.db2.gz XTOQHQZMRMXLAT-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)C(=O)CC2 34180012 168132681 /nfs/dbraw/zinc/13/26/81/168132681.db2.gz YDOOCAKREHMAEB-UHFFFAOYSA-N 0 0 190.198 1.602 50 0 in-vitro ADAARN COC(=O)c1ccc(N)c(N(C)C)c1 96300673 168132687 /nfs/dbraw/zinc/13/26/87/168132687.db2.gz LHYGXIUUGWAXDU-UHFFFAOYSA-N 0 0 194.234 1.121 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)nc1F 91297377 168132696 /nfs/dbraw/zinc/13/26/96/168132696.db2.gz QDBMCQOUBIVORI-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 ADAARN COC(=O)c1ccc2[nH]cnc2c1 161892 168132701 /nfs/dbraw/zinc/13/27/01/168132701.db2.gz WJHHIVYNOVTVGY-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc2nocc2c1 238855977 168132723 /nfs/dbraw/zinc/13/27/23/168132723.db2.gz UKPZHCYISGJXRP-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 ADAARN COC(=O)c1ccc2c(c1)N(C)CC2 95348213 168132732 /nfs/dbraw/zinc/13/27/32/168132732.db2.gz KQJMBLOFMLWTAB-UHFFFAOYSA-N 0 0 191.230 1.466 50 0 in-vitro ADAARN COC(=O)c1ccc(N)cc1F 36532951 168132740 /nfs/dbraw/zinc/13/27/40/168132740.db2.gz BPAKMNNACPYTAY-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1ccc(F)c(F)c1F 4269245 168132749 /nfs/dbraw/zinc/13/27/49/168132749.db2.gz JHPAOEXOUXURFL-UHFFFAOYSA-N 0 0 190.120 1.891 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)NCCC2 8699776 168132775 /nfs/dbraw/zinc/13/27/75/168132775.db2.gz BDMQUHKEECRIDC-UHFFFAOYSA-N 0 0 191.230 1.831 50 0 in-vitro ADAARN COC(=O)c1ccc(F)cc1CO 169796136 168132782 /nfs/dbraw/zinc/13/27/82/168132782.db2.gz NXRGHNHPUFAHJG-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1ccc2c(c1)COC2=O 21982637 168132788 /nfs/dbraw/zinc/13/27/88/168132788.db2.gz DEVJBGUKNZVBFW-UHFFFAOYSA-N 0 0 192.170 1.144 50 0 in-vitro ADAARN COC(=O)c1ccc(NC=O)cc1 337823 168132795 /nfs/dbraw/zinc/13/27/95/168132795.db2.gz BPGCKMCHSYSDJD-UHFFFAOYSA-N 0 0 179.175 1.042 50 0 in-vitro ADAARN COC(=O)c1ccc(O)c(OC)c1 388238 168132799 /nfs/dbraw/zinc/13/27/99/168132799.db2.gz BVWTXUYLKBHMOX-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 endogenous,in-vivo ADAARN COC(=O)c1ccc2c(c1)CCCN2 12357136 168132813 /nfs/dbraw/zinc/13/28/13/168132813.db2.gz PPSPOJUGGLXCIV-UHFFFAOYSA-N 0 0 191.230 1.831 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)cc1N 152841 168132817 /nfs/dbraw/zinc/13/28/17/168132817.db2.gz YPSSCICDVDOEAI-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1ccc(NC2CC2)nc1 47818661 168132832 /nfs/dbraw/zinc/13/28/32/168132832.db2.gz RWZOTLSTVANHLR-UHFFFAOYSA-N 0 0 192.218 1.443 50 0 ADAARN COC(=O)c1ccc(OC)c(N)c1 156257 168132839 /nfs/dbraw/zinc/13/28/39/168132839.db2.gz QVDWKLDUBSJEOG-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1ccc(N(C)C)cc1O 139381359 168132852 /nfs/dbraw/zinc/13/28/52/168132852.db2.gz RHFNNYRLZPAKCV-UHFFFAOYSA-N 0 0 195.218 1.245 50 0 ADAARN COC(=O)c1ccc(O)c(C)c1 21303598 168132855 /nfs/dbraw/zinc/13/28/55/168132855.db2.gz QBMHMOKIFSCFCX-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)CC[C@H]2O 36448428 168132880 /nfs/dbraw/zinc/13/28/80/168132880.db2.gz OYRBEGWNWCOVEX-SNVBAGLBSA-N 0 0 192.214 1.453 50 0 in-vitro ADAARN COC(=O)c1ccc(OC(C)=O)cc1 389745 168132885 /nfs/dbraw/zinc/13/28/85/168132885.db2.gz PGJQPLVEUVHSFQ-UHFFFAOYSA-N 0 0 194.186 1.399 50 0 in-vitro ADAARN COC(=O)c1ccc(N)c(OC)c1 2566119 168132887 /nfs/dbraw/zinc/13/28/87/168132887.db2.gz DJLFOMMCQBAMAA-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1ccc(O)cc1OC 13481433 168132896 /nfs/dbraw/zinc/13/28/96/168132896.db2.gz KCWJRQPHPPKPBK-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 ADAARN COC(=O)c1ccc2c(c1)ncn2C 577470 168132909 /nfs/dbraw/zinc/13/29/09/168132909.db2.gz HBYFGEOBNHODCG-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)CCO2 168928 168132941 /nfs/dbraw/zinc/13/29/41/168132941.db2.gz QPGLJPYOFQPEEE-UHFFFAOYSA-N 0 0 178.187 1.408 50 0 in-vitro ADAARN COC(=O)c1ccc2nc(N)oc2c1 68593528 168132949 /nfs/dbraw/zinc/13/29/49/168132949.db2.gz SBAXJJRFJSWBGJ-UHFFFAOYSA-N 0 0 192.174 1.197 50 0 in-vitro ADAARN COC(=O)c1ccc2c(c1)OCO2 397788 168132954 /nfs/dbraw/zinc/13/29/54/168132954.db2.gz QCHGUEIECOASJU-UHFFFAOYSA-N 0 0 180.159 1.202 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)cc1O 388438 168132958 /nfs/dbraw/zinc/13/29/58/168132958.db2.gz ZICRWXFGZCVTBZ-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 ADAARN COC(=O)c1ccc2c[nH]nc2c1 5086228 168132962 /nfs/dbraw/zinc/13/29/62/168132962.db2.gz TUSICEWIXLMXEY-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccc2cc[nH]c2c1 2558204 168132969 /nfs/dbraw/zinc/13/29/69/168132969.db2.gz AYYOZKHMSABVRP-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 in-vitro ADAARN COC(=O)c1ccc([S@](C)=O)cc1 34224343 168132983 /nfs/dbraw/zinc/13/29/83/168132983.db2.gz DZWCSSHXJQPVSW-CYBMUJFWSA-N 0 0 198.243 1.211 50 0 in-vitro ADAARN COC(=O)c1ccc(O)c(C)c1O 402285 168132992 /nfs/dbraw/zinc/13/29/92/168132992.db2.gz GDNUTKRFRLPQAB-UHFFFAOYSA-N 0 0 182.175 1.193 50 0 ADAARN COC(=O)c1ccc(CO)c(F)c1 88189315 168133007 /nfs/dbraw/zinc/13/30/07/168133007.db2.gz KEMYSTHNPDGPNS-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1ccc(N)c(C(C)=O)c1 34534582 168133037 /nfs/dbraw/zinc/13/30/37/168133037.db2.gz UWOWQJXAUBYDTF-UHFFFAOYSA-N 0 0 193.202 1.258 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH][nH]c(=O)c2c1 16677934 168133039 /nfs/dbraw/zinc/13/30/39/168133039.db2.gz MZGHHXKIAMNUHR-UHFFFAOYSA-N 0 0 192.174 1.055 50 0 in-vitro ADAARN COC(=O)c1ccc(Cl)c(O)c1 36459219 168133070 /nfs/dbraw/zinc/13/30/70/168133070.db2.gz JTYWGSFSTNIJTA-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 ADAARN COC(=O)c1ccc(F)cc1N 20429563 168133086 /nfs/dbraw/zinc/13/30/86/168133086.db2.gz UBFRSTYHLYPSND-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH]ccc2n1 14401135 168133089 /nfs/dbraw/zinc/13/30/89/168133089.db2.gz MBGFQGFFXXEMIA-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1ccc(Cl)nc1 153667 168133110 /nfs/dbraw/zinc/13/31/10/168133110.db2.gz RMEDXVIWDFLGES-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1ccc(F)cc1O 2389404 168133137 /nfs/dbraw/zinc/13/31/37/168133137.db2.gz WPWUDDDJTIZBGL-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 ADAARN COC(=O)c1ccc(F)cc1 388132 168133152 /nfs/dbraw/zinc/13/31/52/168133152.db2.gz MSEBQGULDWDIRW-UHFFFAOYSA-N 0 0 154.140 1.612 50 0 ADAARN COC(=O)c1ccc([S@@](C)=O)cc1 34224344 168133155 /nfs/dbraw/zinc/13/31/55/168133155.db2.gz DZWCSSHXJQPVSW-ZDUSSCGKSA-N 0 0 198.243 1.211 50 0 in-vitro ADAARN COC(=O)c1ccc(OC)cc1OC 388412 168133161 /nfs/dbraw/zinc/13/31/61/168133161.db2.gz IHIJFZWLGPEYPJ-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 in-vitro ADAARN COC(=O)c1ccc2[nH]c(C)nc2c1 34385178 168133168 /nfs/dbraw/zinc/13/31/68/168133168.db2.gz XOLSXZVWXGFHOD-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1ccc(OC)cc1F 12919184 168133188 /nfs/dbraw/zinc/13/31/88/168133188.db2.gz ZWXVPCDIGBXITB-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1ccc2oc(N)nc2c1 39083819 168133201 /nfs/dbraw/zinc/13/32/01/168133201.db2.gz SEHSCLRSDPFRSB-UHFFFAOYSA-N 0 0 192.174 1.197 50 0 ADAARN COC(=O)c1ccc(F)cc1C=O 34141244 168133211 /nfs/dbraw/zinc/13/32/11/168133211.db2.gz HWHQBDHZTPRDFN-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 ADAARN COC(=O)c1ccc2cnccc2n1 154202 168133212 /nfs/dbraw/zinc/13/32/12/168133212.db2.gz MYBDMKUTAMPZRT-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1ccc2cn(C)nc2c1 30678055 168133213 /nfs/dbraw/zinc/13/32/13/168133213.db2.gz DPDPLMPLBWKMSG-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1cccc2nccnc12 72482085 168133283 /nfs/dbraw/zinc/13/32/83/168133283.db2.gz LCDDKBKKXKEGPK-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1cccc2nn(C)cc12 30678051 168133319 /nfs/dbraw/zinc/13/33/19/168133319.db2.gz VLEQLNMKTVTAAL-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1cccc(O)c1C 39236429 168133335 /nfs/dbraw/zinc/13/33/35/168133335.db2.gz PJSKJGYGIBLIAS-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1cccc2c1CCC2=O 34076199 168133344 /nfs/dbraw/zinc/13/33/44/168133344.db2.gz PGGSYJMONFCBEJ-UHFFFAOYSA-N 0 0 190.198 1.602 50 0 in-vitro ADAARN COC(=O)c1ccccc1N(C)C 1632744 168133359 /nfs/dbraw/zinc/13/33/59/168133359.db2.gz ZCNSBHAIPOWHJE-UHFFFAOYSA-N 0 0 179.219 1.539 50 0 in-vitro ADAARN COC(=O)c1cccc(Cl)n1 1682743 168133366 /nfs/dbraw/zinc/13/33/66/168133366.db2.gz TWUXBVMXSBEKHA-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cccc(OC)c1C 28278761 168133377 /nfs/dbraw/zinc/13/33/77/168133377.db2.gz VVQORCPXLODREB-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 in-vitro ADAARN COC(=O)c1cccc(C)c1OC 39427963 168133383 /nfs/dbraw/zinc/13/33/83/168133383.db2.gz WWWCQWYKUZAHLY-UHFFFAOYSA-N 0 0 180.203 1.790 50 0 ADAARN COC(=O)c1ccccc1C(C)=O 1599403 168133417 /nfs/dbraw/zinc/13/34/17/168133417.db2.gz UFOAYTOVTNNRKJ-UHFFFAOYSA-N 0 0 178.187 1.676 50 0 in-vitro ADAARN COC(=O)c1ccccc1O 490 168133455 /nfs/dbraw/zinc/13/34/55/168133455.db2.gz OSWPMRLSEDHDFF-UHFFFAOYSA-N 0 0 152.149 1.179 50 0 endogenous,fda ADAARN COC(=O)c1cccc(F)c1N 37475383 168133458 /nfs/dbraw/zinc/13/34/58/168133458.db2.gz ISLOQGNBENYQQF-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1ccccc1[S@@](C)=O 8552934 168133460 /nfs/dbraw/zinc/13/34/60/168133460.db2.gz OAPYIFWRUTZGOY-ZDUSSCGKSA-N 0 0 198.243 1.211 50 0 ADAARN COC(=O)c1cccc2c1OCCO2 5526454 168133471 /nfs/dbraw/zinc/13/34/71/168133471.db2.gz ZPKXULSJPDNOJY-UHFFFAOYSA-N 0 0 194.186 1.244 50 0 ADAARN COC(=O)c1cccs1 153666 168133480 /nfs/dbraw/zinc/13/34/80/168133480.db2.gz PGBFYLVIMDQYMS-UHFFFAOYSA-N 0 0 142.179 1.535 50 0 endogenous,in-man ADAARN COC(=O)c1cccc(N)c1C 403491 168133486 /nfs/dbraw/zinc/13/34/86/168133486.db2.gz ZOOQFAUFPWXUMI-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN COC(=O)c1cccnc1F 1682744 168133516 /nfs/dbraw/zinc/13/35/16/168133516.db2.gz PJNHJXKXBSOLBH-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1ccnc(C(C)=O)c1 19045876 168133521 /nfs/dbraw/zinc/13/35/21/168133521.db2.gz VKPFTQQVEGRJCF-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 in-vitro ADAARN COC(=O)c1cccc2oc(N)nc12 115009465 168133541 /nfs/dbraw/zinc/13/35/41/168133541.db2.gz JPOWPIRBUDTROX-UHFFFAOYSA-N 0 0 192.174 1.197 50 0 ADAARN COC(=O)c1cccc2[nH]c(C)nc12 45238643 168133565 /nfs/dbraw/zinc/13/35/65/168133565.db2.gz NYWNVKDIUUSMIT-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1ccnc(Cl)c1C 81991264 168133594 /nfs/dbraw/zinc/13/35/94/168133594.db2.gz LUWGTKBLQCPEMS-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cccc2nc(N)oc12 97757402 168133665 /nfs/dbraw/zinc/13/36/65/168133665.db2.gz QPLOODLJYWYUKA-UHFFFAOYSA-N 0 0 192.174 1.197 50 0 ADAARN COC(=O)c1cccc2ccn(C)c12 34500648 168133678 /nfs/dbraw/zinc/13/36/78/168133678.db2.gz LNDHWKPWDYJATD-UHFFFAOYSA-N 0 0 189.214 1.965 50 0 in-vitro ADAARN COC(=O)c1cccc(OC(C)=O)c1 399999 168133682 /nfs/dbraw/zinc/13/36/82/168133682.db2.gz QVHJKRQXHIMCTL-UHFFFAOYSA-N 0 0 194.186 1.399 50 0 in-vitro ADAARN COC(=O)c1ccnc(Cl)c1F 2539937 168133702 /nfs/dbraw/zinc/13/37/02/168133702.db2.gz ZVEGSWOSYWFZOR-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1cccc2ncn(C)c12 76208348 168133705 /nfs/dbraw/zinc/13/37/05/168133705.db2.gz SGBQRZZKMPEKHK-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1ccccc1F 166451 168133729 /nfs/dbraw/zinc/13/37/29/168133729.db2.gz QAFJIJWLEBLXHH-UHFFFAOYSA-N 0 0 154.140 1.612 50 0 in-vitro ADAARN COC(=O)c1cccc(Cl)c1O 5997548 168133748 /nfs/dbraw/zinc/13/37/48/168133748.db2.gz MVXSDDGVZSEOIS-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 in-vitro ADAARN COC(=O)c1cccc(O)c1F 47202369 168133756 /nfs/dbraw/zinc/13/37/56/168133756.db2.gz WQDFVKPILMCLCA-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1cccc2oc(C)nc12 34330351 168133776 /nfs/dbraw/zinc/13/37/76/168133776.db2.gz XDEABWGAOREBSR-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 ADAARN COC(=O)c1cccc2c1NCCO2 77020732 168133779 /nfs/dbraw/zinc/13/37/79/168133779.db2.gz KKPLKAYMSAGGCN-UHFFFAOYSA-N 0 0 193.202 1.278 50 0 ADAARN COC(=O)c1cccc2[nH]ccc12 391098 168133799 /nfs/dbraw/zinc/13/37/99/168133799.db2.gz WEAXQUBYRSEBJD-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 in-vitro ADAARN COC(=O)c1cccc(C(N)=S)c1 71372441 168133818 /nfs/dbraw/zinc/13/38/18/168133818.db2.gz MBBRSLODSVCTGY-UHFFFAOYSA-N 0 0 195.243 1.107 50 0 in-vitro ADAARN COC(=O)c1ccccc1C 153306 168133821 /nfs/dbraw/zinc/13/38/21/168133821.db2.gz WVWZECQNFWFVFW-UHFFFAOYSA-N 0 0 150.177 1.782 50 0 in-vitro ADAARN COC(=O)c1cccc(C(C)=O)c1 16322000 168133829 /nfs/dbraw/zinc/13/38/29/168133829.db2.gz NCNUIUIDKJSGDM-UHFFFAOYSA-N 0 0 178.187 1.676 50 0 in-vitro ADAARN COC(=O)c1cccc2c1OCC2 34451131 168133836 /nfs/dbraw/zinc/13/38/36/168133836.db2.gz MBXNKSQLUHOUMQ-UHFFFAOYSA-N 0 0 178.187 1.408 50 0 ADAARN COC(=O)c1ccnc(C)c1 16698181 168133853 /nfs/dbraw/zinc/13/38/53/168133853.db2.gz HHUNWJWOJPWLNK-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1ccn(C(C)C)n1 12395663 168133883 /nfs/dbraw/zinc/13/38/83/168133883.db2.gz PORMWGSZOHFFHJ-UHFFFAOYSA-N 0 0 168.196 1.251 50 0 in-vitro ADAARN COC(=O)c1cccc(N(C)C)c1 2516926 168133886 /nfs/dbraw/zinc/13/38/86/168133886.db2.gz CABFTHPIDKWPNQ-UHFFFAOYSA-N 0 0 179.219 1.539 50 0 in-vitro ADAARN COC(=O)c1ccnc(Cl)c1O 2525007 168133905 /nfs/dbraw/zinc/13/39/05/168133905.db2.gz JCKFGSCXRTWJGI-UHFFFAOYSA-N 0 0 187.582 1.227 50 0 ADAARN COC(=O)c1ccnc(Cl)c1 3883973 168133926 /nfs/dbraw/zinc/13/39/26/168133926.db2.gz KKOUHTMLFUAAGG-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cccc(N)c1F 47202222 168133951 /nfs/dbraw/zinc/13/39/51/168133951.db2.gz UOYDNSRSUSNCKS-UHFFFAOYSA-N 0 0 169.155 1.195 50 0 in-vitro ADAARN COC(=O)c1cccc2[nH]cnc12 26893335 168133955 /nfs/dbraw/zinc/13/39/55/168133955.db2.gz UZMYAXZLWVFGBD-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cccc(OC)c1OC 402351 168133958 /nfs/dbraw/zinc/13/39/58/168133958.db2.gz MGLIMPUPAKQITQ-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 in-vitro ADAARN COC(=O)c1ccnc(F)c1 1595328 168133968 /nfs/dbraw/zinc/13/39/68/168133968.db2.gz MTZKFHSYUSUUIU-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1ccc[nH]c1=S 5729733 168133971 /nfs/dbraw/zinc/13/39/71/168133971.db2.gz BQQXUGGTSVMBLL-UHFFFAOYSA-N 0 0 169.205 1.531 50 0 ADAARN COC(=O)c1cccc(N)c1Cl 34476098 168133973 /nfs/dbraw/zinc/13/39/73/168133973.db2.gz NKBQKMXNIWIFAE-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1cccc2c1C(=O)CC2 75824214 168133981 /nfs/dbraw/zinc/13/39/81/168133981.db2.gz IWXPLHPHGIOZRR-UHFFFAOYSA-N 0 0 190.198 1.602 50 0 ADAARN COC(=O)c1cccc2c1NCC2 26894119 168133996 /nfs/dbraw/zinc/13/39/96/168133996.db2.gz IMJZMELPOAMWJA-UHFFFAOYSA-N 0 0 177.203 1.441 50 0 in-vitro ADAARN COC(=O)c1cccc(F)n1 43215016 168134005 /nfs/dbraw/zinc/13/40/05/168134005.db2.gz NMRCOWOPRPIBPQ-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1cccc2nccn12 36533468 168134029 /nfs/dbraw/zinc/13/40/29/168134029.db2.gz HDJQUCDRHCVPEQ-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1cccc2c1ccn2C 39220402 168134074 /nfs/dbraw/zinc/13/40/74/168134074.db2.gz HVQOOSBDNRKUDW-UHFFFAOYSA-N 0 0 189.214 1.965 50 0 in-vitro ADAARN COC(=O)c1cccc(CF)n1 40448750 168134094 /nfs/dbraw/zinc/13/40/94/168134094.db2.gz LZYNMRGFPSHLQW-UHFFFAOYSA-N 0 0 169.155 1.338 50 0 in-vitro ADAARN COC(=O)c1cccc(F)c1 2243207 168134098 /nfs/dbraw/zinc/13/40/98/168134098.db2.gz YXZNVLYXBIIIOB-UHFFFAOYSA-N 0 0 154.140 1.612 50 0 in-vitro ADAARN COC(=O)c1cccc(SC)n1 987804 168134106 /nfs/dbraw/zinc/13/41/06/168134106.db2.gz GHSGWWUMOGMFIM-UHFFFAOYSA-N 0 0 183.232 1.590 50 0 ADAARN COC(=O)c1cccc(C)c1O 166806 168134111 /nfs/dbraw/zinc/13/41/11/168134111.db2.gz SUHLUMKZPUMAFP-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN COC(=O)c1cccc2c1OCCN2 8699796 168134115 /nfs/dbraw/zinc/13/41/15/168134115.db2.gz OUQQWQDSJWWELE-UHFFFAOYSA-N 0 0 193.202 1.278 50 0 in-vitro ADAARN COC(=O)c1cccc(C=O)c1OC 95933672 168134137 /nfs/dbraw/zinc/13/41/37/168134137.db2.gz VCIXZSDQNCRNMK-UHFFFAOYSA-N 0 0 194.186 1.294 50 0 ADAARN COC(=O)c1cccc2ncoc12 20357535 168134141 /nfs/dbraw/zinc/13/41/41/168134141.db2.gz SVWYSYMOKICPBK-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1ccccc1NC=O 5997565 168134147 /nfs/dbraw/zinc/13/41/47/168134147.db2.gz HRNPZFOYXWWMFL-UHFFFAOYSA-N 0 0 179.175 1.042 50 0 endogenous,in-man ADAARN COC(=O)c1cccc2[nH][nH]c(=O)c12 43220641 168134226 /nfs/dbraw/zinc/13/42/26/168134226.db2.gz ACEDLUKCUDYAAB-UHFFFAOYSA-N 0 0 192.174 1.055 50 0 in-vitro ADAARN COC(=O)c1cccnc1C 2510152 168134266 /nfs/dbraw/zinc/13/42/66/168134266.db2.gz KLHWBYHFWALOIJ-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 biogenic,in-vitro ADAARN COC(=O)c1cccnc1Cl 335981 168134268 /nfs/dbraw/zinc/13/42/68/168134268.db2.gz MYGAJZBZLONIBZ-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cccc(O)c1 388757 168134273 /nfs/dbraw/zinc/13/42/73/168134273.db2.gz YKUCHDXIBAQWSF-UHFFFAOYSA-N 0 0 152.149 1.179 50 0 biogenic,in-vitro ADAARN COC(=O)c1ccnc(C(F)F)c1 91252443 168134290 /nfs/dbraw/zinc/13/42/90/168134290.db2.gz FDVNQZVPNUJODO-UHFFFAOYSA-N 0 0 187.145 1.806 50 0 in-vitro ADAARN COC(=O)c1cccc(OC)c1N 32221697 168134297 /nfs/dbraw/zinc/13/42/97/168134297.db2.gz YJEZEMGLLFLMDF-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cccc2ocnc12 34330350 168134334 /nfs/dbraw/zinc/13/43/34/168134334.db2.gz XYHIHNFBMYROIE-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1cccc2oc(=O)[nH]c12 34599623 168134348 /nfs/dbraw/zinc/13/43/48/168134348.db2.gz KSQNEWWVQONQCY-UHFFFAOYSA-N 0 0 193.158 1.320 50 0 ADAARN COC(=O)c1cccc2c1ncn2C 45238293 168134354 /nfs/dbraw/zinc/13/43/54/168134354.db2.gz SLJYGDIVZLZORW-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1cccc(OC)c1 1662514 168134382 /nfs/dbraw/zinc/13/43/82/168134382.db2.gz DUKYPQBGYRJVAN-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 in-vitro ADAARN COC(=O)c1cccn(C)c1=S 481329 168134387 /nfs/dbraw/zinc/13/43/87/168134387.db2.gz NGBUKNMIVNXZPV-UHFFFAOYSA-N 0 0 183.232 1.541 50 0 ADAARN COC(=O)c1ccn2ccccc12 34561921 168134435 /nfs/dbraw/zinc/13/44/35/168134435.db2.gz CFSWYPMFMFPQTC-UHFFFAOYSA-N 0 0 175.187 1.726 50 0 in-vitro ADAARN COC(=O)c1cccc2c1CCN2 8699782 168134441 /nfs/dbraw/zinc/13/44/41/168134441.db2.gz AOWXPFSYLFDFHC-UHFFFAOYSA-N 0 0 177.203 1.441 50 0 in-vitro ADAARN COC(=O)c1cccc(=S)n1C 481324 168134452 /nfs/dbraw/zinc/13/44/52/168134452.db2.gz DCCVMIFDKLDIIX-UHFFFAOYSA-N 0 0 183.232 1.541 50 0 ADAARN COC(=O)c1cccc2c1OCO2 1728754 168134467 /nfs/dbraw/zinc/13/44/67/168134467.db2.gz KRPFJCUXHWEVMS-UHFFFAOYSA-N 0 0 180.159 1.202 50 0 in-vitro ADAARN COC(=O)c1ccn(CC(C)C)n1 12396281 168134483 /nfs/dbraw/zinc/13/44/83/168134483.db2.gz LNXOUJFWJREAME-UHFFFAOYSA-N 0 0 182.223 1.326 50 0 ADAARN COC(=O)c1cccc(C)c1 3875679 168134486 /nfs/dbraw/zinc/13/44/86/168134486.db2.gz CPXCDEMFNPKOEF-UHFFFAOYSA-N 0 0 150.177 1.782 50 0 in-vitro ADAARN COC(=O)c1ccccc1 156868 168134539 /nfs/dbraw/zinc/13/45/39/168134539.db2.gz QPJVMBTYPHYUOC-UHFFFAOYSA-N 0 0 136.150 1.473 50 0 endogenous,in-man ADAARN COC(=O)c1ccccc1NC(C)=O 144268 168134544 /nfs/dbraw/zinc/13/45/44/168134544.db2.gz UYQKZKVNYKOXHG-UHFFFAOYSA-N 0 0 193.202 1.432 50 0 endogenous,in-man ADAARN COC(=O)c1cccc(F)c1C=O 34142685 168134548 /nfs/dbraw/zinc/13/45/48/168134548.db2.gz WEYSJOCJFUIKGA-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 ADAARN COC(=O)c1cccc(C)c1F 21299675 168134551 /nfs/dbraw/zinc/13/45/51/168134551.db2.gz POZOQUQLMIPBQP-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 ADAARN COC(=O)c1cccc(F)c1OC 15444591 168134554 /nfs/dbraw/zinc/13/45/54/168134554.db2.gz PXGWESGJXYODOO-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1cccc(OC)c1F 32191993 168134616 /nfs/dbraw/zinc/13/46/16/168134616.db2.gz GRWBDUGTSMVZOH-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 ADAARN COC(=O)c1cccc(O)c1Cl 95093315 168134632 /nfs/dbraw/zinc/13/46/32/168134632.db2.gz GREOJHHAAXRYGY-UHFFFAOYSA-N 0 0 186.594 1.832 50 0 ADAARN COC(=O)c1cccc2c1cnn2C 30678045 168134641 /nfs/dbraw/zinc/13/46/41/168134641.db2.gz XSFSEOKZIRNPQO-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1cccc(Cl)c1N 22116151 168134650 /nfs/dbraw/zinc/13/46/50/168134650.db2.gz MSXSZFYRADEEJA-UHFFFAOYSA-N 0 0 185.610 1.709 50 0 in-vitro ADAARN COC(=O)c1cccc2cc[nH]c12 40015 168134657 /nfs/dbraw/zinc/13/46/57/168134657.db2.gz FTLOEULOTNVCGF-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 in-vitro ADAARN COC(=O)c1ccnc2[nH]ccc12 14401087 168134661 /nfs/dbraw/zinc/13/46/61/168134661.db2.gz XOGBBTNEIKWLPQ-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cccc(N)c1 4271898 168134677 /nfs/dbraw/zinc/13/46/77/168134677.db2.gz VZDNXXPBYLGWOS-UHFFFAOYSA-N 0 0 151.165 1.055 50 0 in-vitro ADAARN COC(=O)c1cccc(C)n1 1701250 168134698 /nfs/dbraw/zinc/13/46/98/168134698.db2.gz CYWIZMOZBTXFIL-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 ADAARN COC(=O)c1ccn2cccc2c1 40448573 168134701 /nfs/dbraw/zinc/13/47/01/168134701.db2.gz BVQIGDNWKHPLOE-UHFFFAOYSA-N 0 0 175.187 1.726 50 0 in-vitro ADAARN COC(=O)c1cccc(C=O)c1F 115140243 168134706 /nfs/dbraw/zinc/13/47/06/168134706.db2.gz NIMOWSMVLXMDSE-UHFFFAOYSA-N 0 0 182.150 1.425 50 0 in-vitro ADAARN COC(=O)c1ccnc(Cl)c1N 2525014 168134731 /nfs/dbraw/zinc/13/47/31/168134731.db2.gz KSZMBXHYSQDICN-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 ADAARN COC(=O)c1cccnc1SC 1044577 168134754 /nfs/dbraw/zinc/13/47/54/168134754.db2.gz CIRMLVKTAPOENO-UHFFFAOYSA-N 0 0 183.232 1.590 50 0 ADAARN COC(=O)c1ccccc1C=O 153305 168134767 /nfs/dbraw/zinc/13/47/67/168134767.db2.gz YRMODRRGEUGHTF-UHFFFAOYSA-N 0 0 164.160 1.286 50 0 in-vitro ADAARN COC(=O)c1cccc(F)c1C 44199679 168134768 /nfs/dbraw/zinc/13/47/68/168134768.db2.gz ZNIXEVSMQRBBEM-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN COC(=O)c1cccc(C(C)=O)c1O 39376379 168134772 /nfs/dbraw/zinc/13/47/72/168134772.db2.gz APYIKEJEROJJIK-UHFFFAOYSA-N 0 0 194.186 1.381 50 0 in-vitro ADAARN COC(=O)c1cccc(F)c1CO 169796133 168134775 /nfs/dbraw/zinc/13/47/75/168134775.db2.gz KHXYMUYOSMBYNX-UHFFFAOYSA-N 0 0 184.166 1.105 50 0 ADAARN COC(=O)c1cccc(C)c1N 3883428 168134779 /nfs/dbraw/zinc/13/47/79/168134779.db2.gz VSFYTPXXMLJNAU-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 ADAARN COC(=O)c1cccc2nc(C)oc12 20357544 168134782 /nfs/dbraw/zinc/13/47/82/168134782.db2.gz OIGKYABHRCSYSM-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 ADAARN COC(=O)c1ccnc(F)c1F 95931492 168134794 /nfs/dbraw/zinc/13/47/94/168134794.db2.gz VCCABRBOMTXCBI-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 ADAARN COC(=O)c1cccc(F)c1F 15444589 168134796 /nfs/dbraw/zinc/13/47/96/168134796.db2.gz FMTHVBOWAILEFZ-UHFFFAOYSA-N 0 0 172.130 1.751 50 0 in-vitro ADAARN COC(=O)c1cccc2c1NCCC2 34618798 168134801 /nfs/dbraw/zinc/13/48/01/168134801.db2.gz QHRBNLHIYYHJNU-UHFFFAOYSA-N 0 0 191.230 1.831 50 0 ADAARN COC(=O)c1cccc(F)c1O 21982520 168134808 /nfs/dbraw/zinc/13/48/08/168134808.db2.gz NRGQRZHYRCJTKV-UHFFFAOYSA-N 0 0 170.139 1.318 50 0 in-vitro ADAARN COC(=O)c1cccc2n[nH]cc12 6751610 168134814 /nfs/dbraw/zinc/13/48/14/168134814.db2.gz MEXWKIOTIDFYPN-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1ccn2nccc2c1 95627187 168134819 /nfs/dbraw/zinc/13/48/19/168134819.db2.gz ABTMMGGHSGNLNY-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1ccccc1[S@](C)=O 169145 168134820 /nfs/dbraw/zinc/13/48/20/168134820.db2.gz OAPYIFWRUTZGOY-CYBMUJFWSA-N 0 0 198.243 1.211 50 0 ADAARN COC(=O)c1cccc2c[nH]nc12 14985025 168134825 /nfs/dbraw/zinc/13/48/25/168134825.db2.gz GEWJEKADAXWFPY-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cccc2cn(C)nc12 30678057 168134843 /nfs/dbraw/zinc/13/48/43/168134843.db2.gz QHVGFEGPYPLSET-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1ccccc1OC(C)=O 2560557 168134844 /nfs/dbraw/zinc/13/48/44/168134844.db2.gz ONWPLBKWMAUFGZ-UHFFFAOYSA-N 0 0 194.186 1.399 50 0 biogenic,in-vitro ADAARN COC(=O)c1cccc(OC)c1O 396157 168134847 /nfs/dbraw/zinc/13/48/47/168134847.db2.gz BWRCJLJJIXYLNV-UHFFFAOYSA-N 0 0 182.175 1.187 50 0 in-vitro ADAARN COC(=O)c1cccc(SC)c1N 95942534 168134859 /nfs/dbraw/zinc/13/48/59/168134859.db2.gz XNUQKPCDNNWYKM-UHFFFAOYSA-N 0 0 197.259 1.777 50 0 ADAARN COC(=O)c1ccn2ccnc2c1 34465626 168134861 /nfs/dbraw/zinc/13/48/61/168134861.db2.gz KYHRVKMXYXBEQN-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1cccc2c1CCCN2 8699726 168134865 /nfs/dbraw/zinc/13/48/65/168134865.db2.gz IAFNLUJAFAXVAA-UHFFFAOYSA-N 0 0 191.230 1.831 50 0 in-vitro ADAARN COC(=O)c1cccc2cnn(C)c12 30678049 168134887 /nfs/dbraw/zinc/13/48/87/168134887.db2.gz ARLZANUTGUOGEG-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1cccn2ccnc12 16123738 168134890 /nfs/dbraw/zinc/13/48/90/168134890.db2.gz UJLRMEAGEVCFNJ-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1ccnc(SC)c1 200205248 168134894 /nfs/dbraw/zinc/13/48/94/168134894.db2.gz IOWBEZLBCKONCE-UHFFFAOYSA-N 0 0 183.232 1.590 50 0 ADAARN COC(=O)c1cccc(N)c1OC 39613486 168134896 /nfs/dbraw/zinc/13/48/96/168134896.db2.gz MHHWLOGSLYQTTL-UHFFFAOYSA-N 0 0 181.191 1.064 50 0 in-vitro ADAARN COC(=O)c1cccc(C(=O)OC)c1 61511 168134903 /nfs/dbraw/zinc/13/49/03/168134903.db2.gz VNGOYPQMJFJDLV-UHFFFAOYSA-N 0 0 194.186 1.260 50 0 ADAARN COC(=O)c1cccc(C=O)c1 2556341 168134912 /nfs/dbraw/zinc/13/49/12/168134912.db2.gz UVSBCUAQEZINCQ-UHFFFAOYSA-N 0 0 164.160 1.286 50 0 in-vitro ADAARN COC(=O)c1cccn2cncc12 38671683 168134941 /nfs/dbraw/zinc/13/49/41/168134941.db2.gz AHAGTFJLGJGKNN-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 ADAARN COC(=O)c1ccccc1C(=O)OC 391885 168134979 /nfs/dbraw/zinc/13/49/79/168134979.db2.gz NIQCNGHVCWTJSM-UHFFFAOYSA-N 0 0 194.186 1.260 50 0 biogenic,in-man ADAARN COC(=O)c1cccc(NC(C)=O)c1 143464 168134989 /nfs/dbraw/zinc/13/49/89/168134989.db2.gz BMBOHBXLLAKPHP-UHFFFAOYSA-N 0 0 193.202 1.432 50 0 ADAARN COC(=O)c1ccncc1Cl 26898755 168135179 /nfs/dbraw/zinc/13/51/79/168135179.db2.gz UWSWHAPVUHNFKD-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1ccsc1C 33359019 168135195 /nfs/dbraw/zinc/13/51/95/168135195.db2.gz CCNDEWOBDKZGAD-UHFFFAOYSA-N 0 0 156.206 1.843 50 0 in-vitro ADAARN COC(=O)c1cnc(C)s1 47843775 168135215 /nfs/dbraw/zinc/13/52/15/168135215.db2.gz WJPVCUYKYLWTPC-UHFFFAOYSA-N 0 0 157.194 1.238 50 0 in-vitro ADAARN COC(=O)c1cnc(SC)nc1C 6921732 168135219 /nfs/dbraw/zinc/13/52/19/168135219.db2.gz OHLGXWUCKHXDGT-UHFFFAOYSA-N 0 0 198.247 1.294 50 0 in-vitro ADAARN COC(=O)c1cncc(F)c1 5997510 168135243 /nfs/dbraw/zinc/13/52/43/168135243.db2.gz PGCFLXMMCWKPDU-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1cnc2[nH]ccc2c1F 95708167 168135248 /nfs/dbraw/zinc/13/52/48/168135248.db2.gz NYBFZFSVBNMCRD-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1ccsc1 12959134 168135253 /nfs/dbraw/zinc/13/52/53/168135253.db2.gz ZTRAEMILTFNZSM-UHFFFAOYSA-N 0 0 142.179 1.535 50 0 in-vitro ADAARN COC(=O)c1cnc(F)c(C)c1 90413277 168135286 /nfs/dbraw/zinc/13/52/86/168135286.db2.gz ALCBYUWDBOVTGN-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 in-vitro ADAARN COC(=O)c1ccnc2cc[nH]c12 89221146 168135301 /nfs/dbraw/zinc/13/53/01/168135301.db2.gz DVJBYOCQBSKGAC-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cn2c(n1)CCCC2 97757177 168135315 /nfs/dbraw/zinc/13/53/15/168135315.db2.gz SCGBARSAQWXCGK-UHFFFAOYSA-N 0 0 180.207 1.006 50 0 ADAARN COC(=O)c1ccnn1CC(C)C 12396283 168135321 /nfs/dbraw/zinc/13/53/21/168135321.db2.gz YEVRJBXFSNBJDY-UHFFFAOYSA-N 0 0 182.223 1.326 50 0 ADAARN COC(=O)c1cncnc1C1CC1 38579944 168135326 /nfs/dbraw/zinc/13/53/26/168135326.db2.gz FBIQHRVYBZDKIG-UHFFFAOYSA-N 0 0 178.191 1.141 50 0 ADAARN COC(=O)c1cn2c(C)cccc2n1 36393750 168135344 /nfs/dbraw/zinc/13/53/44/168135344.db2.gz FUASPVDNMYILNG-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 in-vitro ADAARN COC(=O)c1cnccc1Cl 39248952 168135367 /nfs/dbraw/zinc/13/53/67/168135367.db2.gz SNZRPPBWRSEVIU-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)c(N)c1 26896405 168135389 /nfs/dbraw/zinc/13/53/89/168135389.db2.gz BENHZYFIGMDHEB-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cnn(C(C)C)c1 104659836 168135395 /nfs/dbraw/zinc/13/53/95/168135395.db2.gz VKBMNCGUBVUROR-UHFFFAOYSA-N 0 0 168.196 1.251 50 0 in-vitro ADAARN COC(=O)c1cnc(C)cc1Cl 40448461 168135396 /nfs/dbraw/zinc/13/53/96/168135396.db2.gz VAKBQHRUUZLSLW-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cnn2ccc(C)cc12 44185251 168135444 /nfs/dbraw/zinc/13/54/44/168135444.db2.gz NUMJEQYITMWSQZ-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1cnc(Cl)cc1F 96034644 168135463 /nfs/dbraw/zinc/13/54/63/168135463.db2.gz IOBKIWBCRBPRIA-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1ccoc1 1567963 168135500 /nfs/dbraw/zinc/13/55/00/168135500.db2.gz ZKHQSQYLKSSYIP-UHFFFAOYSA-N 0 0 126.111 1.066 50 0 in-vitro ADAARN COC(=O)c1cnc2[nH]ccc2c1 6643332 168135512 /nfs/dbraw/zinc/13/55/12/168135512.db2.gz HUOFVBYYMPMLBQ-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1cnn2cc(C)ccc12 34333788 168135520 /nfs/dbraw/zinc/13/55/20/168135520.db2.gz SRCMADUBXYBMGV-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1cnn2c1CCCC2 95348052 168135533 /nfs/dbraw/zinc/13/55/33/168135533.db2.gz QCWDPHWDAIONOF-UHFFFAOYSA-N 0 0 180.207 1.006 50 0 in-vitro ADAARN COC(=O)c1cnc2cc[nH]c2c1 14401101 168135548 /nfs/dbraw/zinc/13/55/48/168135548.db2.gz JZFTWMGTLMPFEL-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1cnc2[nH]cc(C)c2c1 206018060 168135573 /nfs/dbraw/zinc/13/55/73/168135573.db2.gz IYTGHSWVWZKGAM-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN COC(=O)c1cncc(C)c1 161631 168135578 /nfs/dbraw/zinc/13/55/78/168135578.db2.gz KQILMMLAGGFMCM-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)cc1C 72225878 168135589 /nfs/dbraw/zinc/13/55/89/168135589.db2.gz BQVXASUNSLLUGY-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cn2ccc(C)cc2n1 78396824 168135614 /nfs/dbraw/zinc/13/56/14/168135614.db2.gz GEAJMJGGUXGMQD-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1cnc2cccnc2c1 66054298 168135656 /nfs/dbraw/zinc/13/56/56/168135656.db2.gz NFTLJZNVHGAEDC-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)o1 15021593 168135738 /nfs/dbraw/zinc/13/57/38/168135738.db2.gz KUCMDJWRQCMWPH-UHFFFAOYSA-N 0 0 161.544 1.115 50 0 in-vitro ADAARN COC(=O)c1cnccc1C 20357986 168135742 /nfs/dbraw/zinc/13/57/42/168135742.db2.gz XEXPJABJVHEOCX-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1cncc(Cl)c1 14982487 168135761 /nfs/dbraw/zinc/13/57/61/168135761.db2.gz TVUWLLCWQGXPSH-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN COC(=O)c1cn2ccccc2n1 71791115 168135773 /nfs/dbraw/zinc/13/57/73/168135773.db2.gz VWOXYENNPRDCGO-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1cn2cc(C)ccc2n1 78396822 168135825 /nfs/dbraw/zinc/13/58/25/168135825.db2.gz CYSZDDQCBJDTCZ-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1c[nH]nc1C(C)(C)C 12336490 168135838 /nfs/dbraw/zinc/13/58/38/168135838.db2.gz RBCJMGWABQNGAM-UHFFFAOYSA-N 0 0 182.223 1.494 50 0 in-vitro ADAARN COC(=O)c1cnc(N)c(Cl)c1 36047169 168135849 /nfs/dbraw/zinc/13/58/49/168135849.db2.gz CCRGDNPQASGGAX-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1ccnn1C(C)C 12395661 168135852 /nfs/dbraw/zinc/13/58/52/168135852.db2.gz PJCINBVEPOVJHX-UHFFFAOYSA-N 0 0 168.196 1.251 50 0 ADAARN COC(=O)c1cnc(OC)c(F)c1 47202616 168135880 /nfs/dbraw/zinc/13/58/80/168135880.db2.gz HJBPCUZDKHCJRR-UHFFFAOYSA-N 0 0 185.154 1.016 50 0 in-vitro ADAARN COC(=O)c1cnn(C(C)(C)C)c1C 43827840 168135912 /nfs/dbraw/zinc/13/59/12/168135912.db2.gz BQOZXFDKIAJZTP-UHFFFAOYSA-N 0 0 196.250 1.733 50 0 in-vitro ADAARN COC(=O)c1cnc2c(C)cccn12 4024807 168135919 /nfs/dbraw/zinc/13/59/19/168135919.db2.gz AQTRDCWCHMVMKI-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1cnc(C)c(F)c1 113151237 168135934 /nfs/dbraw/zinc/13/59/34/168135934.db2.gz ZFIHBTMALUQXAL-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 ADAARN COC(=O)c1cnc2ccccc2n1 339554 168135936 /nfs/dbraw/zinc/13/59/36/168135936.db2.gz KDPBLDOVCGAWNQ-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)nc1C 40543909 168135986 /nfs/dbraw/zinc/13/59/86/168135986.db2.gz XWDLJUGNAGKVEV-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 ADAARN COC(=O)c1cnc2c(c1)CCCO2 78494314 168135993 /nfs/dbraw/zinc/13/59/93/168135993.db2.gz GESYYXCOIIREIM-UHFFFAOYSA-N 0 0 193.202 1.193 50 0 in-vitro ADAARN COC(=O)c1cnc(C(C)=O)s1 214481302 168135997 /nfs/dbraw/zinc/13/59/97/168135997.db2.gz GZQHBNUKAZKLMJ-UHFFFAOYSA-N 0 0 185.204 1.132 50 0 in-vitro ADAARN COC(=O)c1cnn2cc(F)ccc12 250456779 168136009 /nfs/dbraw/zinc/13/60/09/168136009.db2.gz IUKLOOMKIIWBBL-UHFFFAOYSA-N 0 0 194.165 1.260 50 0 ADAARN COC(=O)c1cn2ccnc2s1 228056234 168136017 /nfs/dbraw/zinc/13/60/17/168136017.db2.gz CTUTYJPDHWNMRT-UHFFFAOYSA-N 0 0 182.204 1.182 50 0 ADAARN COC(=O)c1cnc(NC2CC2)s1 71373497 168136098 /nfs/dbraw/zinc/13/60/98/168136098.db2.gz DUZQEBIMXPJQGG-UHFFFAOYSA-N 0 0 198.247 1.504 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)s1 15021507 168136117 /nfs/dbraw/zinc/13/61/17/168136117.db2.gz ITGAFIAWKUGNIJ-UHFFFAOYSA-N 0 0 177.612 1.583 50 0 in-vitro ADAARN COC(=O)c1ccsc1NC(C)=O 4088505 168136119 /nfs/dbraw/zinc/13/61/19/168136119.db2.gz MLAPMAXKPXBHKO-UHFFFAOYSA-N 0 0 199.231 1.493 50 0 in-vitro ADAARN COC(=O)c1ccoc1C 407043 168136125 /nfs/dbraw/zinc/13/61/25/168136125.db2.gz UVRRIABXNIGUJZ-UHFFFAOYSA-N 0 0 140.138 1.375 50 0 ADAARN COC(=O)c1cnc(Cl)cc1N 72190313 168136127 /nfs/dbraw/zinc/13/61/27/168136127.db2.gz CMIKPJBQKHVWJH-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1c[nH]c(=S)s1 91693015 168136132 /nfs/dbraw/zinc/13/61/32/168136132.db2.gz GRXUJEOECCTYLG-UHFFFAOYSA-N 0 0 175.234 1.218 50 0 in-vitro ADAARN COC(=O)c1ccncc1F 47202390 168136188 /nfs/dbraw/zinc/13/61/88/168136188.db2.gz KAXQMQPQJSMLLM-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1cn(C)c2ccccc12 372328 168136193 /nfs/dbraw/zinc/13/61/93/168136193.db2.gz RAIZQIUZLCMHAK-UHFFFAOYSA-N 0 0 189.214 1.965 50 0 ADAARN COC(=O)c1cnc(OC)c(C)c1 72221932 168136236 /nfs/dbraw/zinc/13/62/36/168136236.db2.gz RYHJIMBSUHCONW-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 ADAARN COC(=O)c1cnc2ccoc2c1 261506882 168136240 /nfs/dbraw/zinc/13/62/40/168136240.db2.gz BZEFGEFKSGSJPY-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1cnn2ccccc12 30678646 168136273 /nfs/dbraw/zinc/13/62/73/168136273.db2.gz VOBULDVRGTTWJY-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 in-vitro ADAARN COC(=O)c1c[nH]nc1C1CC1 40456602 168136276 /nfs/dbraw/zinc/13/62/76/168136276.db2.gz WNRWNMMDWGFLJY-UHFFFAOYSA-N 0 0 166.180 1.074 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)c(F)c1 47202566 168136322 /nfs/dbraw/zinc/13/63/22/168136322.db2.gz KDMTVIVGDHCOAH-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1cncc(C(C)=O)c1 32204126 168136336 /nfs/dbraw/zinc/13/63/36/168136336.db2.gz BUKCTHLVWBOTIE-UHFFFAOYSA-N 0 0 179.175 1.071 50 0 ADAARN COC(=O)c1ccsc1C=O 95830077 168136341 /nfs/dbraw/zinc/13/63/41/168136341.db2.gz ADAAURCEFZTYJX-UHFFFAOYSA-N 0 0 170.189 1.347 50 0 ADAARN COC(=O)c1cnc(F)c(Cl)c1 40566593 168136342 /nfs/dbraw/zinc/13/63/42/168136342.db2.gz CBLBXPUJKGKFPQ-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 ADAARN COC(=O)c1cncc(SC)c1 90513688 168136355 /nfs/dbraw/zinc/13/63/55/168136355.db2.gz MCBPMUHKVUPWEH-UHFFFAOYSA-N 0 0 183.232 1.590 50 0 in-vitro ADAARN COC(=O)c1cnn2cccc(F)c12 252487714 168136375 /nfs/dbraw/zinc/13/63/75/168136375.db2.gz IAJNMQKICSFNKH-UHFFFAOYSA-N 0 0 194.165 1.260 50 0 ADAARN COC(=O)c1cnc(Cl)c(C)c1 72225856 168136379 /nfs/dbraw/zinc/13/63/79/168136379.db2.gz VCMFHHZWOQVDEZ-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1cnc(C(F)(F)F)o1 238853996 168136424 /nfs/dbraw/zinc/13/64/24/168136424.db2.gz MABXXVJGKJMSSA-UHFFFAOYSA-N 0 0 195.096 1.480 50 0 in-vitro ADAARN COC(=O)c1cncc(OC)c1C 238334354 168136437 /nfs/dbraw/zinc/13/64/37/168136437.db2.gz GLRWOWUEEYCOJL-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 in-vitro ADAARN COC(=O)c1cnn2cccc(C)c12 34333782 168136440 /nfs/dbraw/zinc/13/64/40/168136440.db2.gz BXXFZZDNUCSIIN-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN COC(=O)c1cnc(N)cc1Cl 75629662 168136442 /nfs/dbraw/zinc/13/64/42/168136442.db2.gz RSKUVDYTGIDYLE-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 ADAARN COC(=O)c1cncc(C2CC2)c1 22201107 168136452 /nfs/dbraw/zinc/13/64/52/168136452.db2.gz IFKBAHVKDUCQJB-UHFFFAOYSA-N 0 0 177.203 1.746 50 0 ADAARN COC(=O)c1cnc2cnccc2c1 261112325 168136455 /nfs/dbraw/zinc/13/64/55/168136455.db2.gz DRVAMTALYANGSF-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 ADAARN COC(=O)c1cnc(C)c(C)c1 88315001 168136461 /nfs/dbraw/zinc/13/64/61/168136461.db2.gz FQYVDJYSYAEPIP-UHFFFAOYSA-N 0 0 165.192 1.485 50 0 in-vitro ADAARN COC(=O)c1ccncc1C 1420524 168136465 /nfs/dbraw/zinc/13/64/65/168136465.db2.gz UWOZODSMOOALPG-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1cnc(Cl)c(C)n1 39255211 168136471 /nfs/dbraw/zinc/13/64/71/168136471.db2.gz GGNGFNQPYMKDDR-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 in-vitro ADAARN COC(=O)c1cnc2n[nH]c(C)c2c1 32914808 168136474 /nfs/dbraw/zinc/13/64/74/168136474.db2.gz YJXJLESRRZVQPW-UHFFFAOYSA-N 0 0 191.190 1.053 50 0 in-vitro ADAARN COC(=O)c1cncc2cc[nH]c12 89220892 168136486 /nfs/dbraw/zinc/13/64/86/168136486.db2.gz VZVBUBKEQRJPGF-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1nccc2cc[nH]c12 95626758 168136653 /nfs/dbraw/zinc/13/66/53/168136653.db2.gz CBVIMPIFKLOXDL-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1csc(N)c1C 86815135 168136676 /nfs/dbraw/zinc/13/66/76/168136676.db2.gz CQZPEBDZIWYWEL-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 ADAARN COC(=O)c1ncc(Cl)s1 85221125 168136700 /nfs/dbraw/zinc/13/67/00/168136700.db2.gz MZXYOPTTWZUVGP-UHFFFAOYSA-N 0 0 177.612 1.583 50 0 ADAARN COC(=O)c1coc([C@H](C)O)c1 98095361 168136736 /nfs/dbraw/zinc/13/67/36/168136736.db2.gz ZGQVJSKZLNUNHL-YFKPBYRVSA-N 0 0 170.164 1.120 50 0 in-vitro ADAARN COC(=O)c1ncc(F)cc1C 98177542 168136811 /nfs/dbraw/zinc/13/68/11/168136811.db2.gz ZRDCOINTFRYCQF-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 in-vitro ADAARN COC(=O)c1n[nH]c2ccc(C)cc12 16677937 168136898 /nfs/dbraw/zinc/13/68/98/168136898.db2.gz VWCOJYCOAQUSIU-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 in-vitro ADAARN COC(=O)c1csc(C)n1 15444556 168136915 /nfs/dbraw/zinc/13/69/15/168136915.db2.gz FZERNAIKPVSQHU-UHFFFAOYSA-N 0 0 157.194 1.238 50 0 in-vitro ADAARN COC(=O)c1ncc2c(C)c[nH]c2n1 238423412 168136989 /nfs/dbraw/zinc/13/69/89/168136989.db2.gz FWSQNCOTWVYMJP-UHFFFAOYSA-N 0 0 191.190 1.053 50 0 ADAARN COC(=O)c1ncc2[nH]ccc2c1O 89212924 168137052 /nfs/dbraw/zinc/13/70/52/168137052.db2.gz JLOXRRCYSXCGBR-UHFFFAOYSA-N 0 0 192.174 1.055 50 0 ADAARN COC(=O)c1coc(Cl)n1 15021587 168137057 /nfs/dbraw/zinc/13/70/57/168137057.db2.gz GMAOHBOUJBPEKY-UHFFFAOYSA-N 0 0 161.544 1.115 50 0 in-vitro ADAARN COC(=O)c1nc(Cl)ccc1C 49587153 168137115 /nfs/dbraw/zinc/13/71/15/168137115.db2.gz XWPSWOKQWBNRDW-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 in-vitro ADAARN COC(=O)c1nc2ccccc2[nH]1 2541022 168137122 /nfs/dbraw/zinc/13/71/22/168137122.db2.gz LKUBWDNDGBVKFK-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1nn(C)c2ccccc12 2513764 168137124 /nfs/dbraw/zinc/13/71/24/168137124.db2.gz MTCWFNXKOCOIJV-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 in-vitro ADAARN COC(=O)c1nc(C)oc1C 95835993 168137132 /nfs/dbraw/zinc/13/71/32/168137132.db2.gz MCHAPPBWMQBRAI-UHFFFAOYSA-N 0 0 155.153 1.078 50 0 ADAARN COC(=O)c1ncc(F)cc1F 47202363 168137133 /nfs/dbraw/zinc/13/71/33/168137133.db2.gz IYJHSWYHTRMPJE-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 in-vitro ADAARN COC(=O)c1csc(C=O)c1 334193 168137138 /nfs/dbraw/zinc/13/71/38/168137138.db2.gz GNXNZRYWBFMVHK-UHFFFAOYSA-N 0 0 170.189 1.347 50 0 in-vitro ADAARN COC(=O)c1nccc(Cl)c1C 71973608 168137139 /nfs/dbraw/zinc/13/71/39/168137139.db2.gz VAWDFIIBJHTUAH-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 ADAARN COC(=O)c1cscc1NC(C)=O 338736 168137144 /nfs/dbraw/zinc/13/71/44/168137144.db2.gz AVVROEVEDPDFTH-UHFFFAOYSA-N 0 0 199.231 1.493 50 0 ADAARN COC(=O)c1nc2cccnc2s1 75852256 168137146 /nfs/dbraw/zinc/13/71/46/168137146.db2.gz AYJNPYJYXPAOFP-UHFFFAOYSA-N 0 0 194.215 1.478 50 0 ADAARN COC(=O)c1csc(Cl)n1 4368841 168137152 /nfs/dbraw/zinc/13/71/52/168137152.db2.gz PZLJTHDJLAXFAW-UHFFFAOYSA-N 0 0 177.612 1.583 50 0 in-vitro ADAARN COC(=O)c1n[nH]c2cc(F)ccc12 75629369 168137161 /nfs/dbraw/zinc/13/71/61/168137161.db2.gz SENDDNMBMSOQCD-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1coc(C)c1 36533254 168137163 /nfs/dbraw/zinc/13/71/63/168137163.db2.gz UTBIHCRVZWPDGB-UHFFFAOYSA-N 0 0 140.138 1.375 50 0 in-vitro ADAARN COC(=O)c1nc(OC)ccc1C 238354691 168137172 /nfs/dbraw/zinc/13/71/72/168137172.db2.gz JFXOPGZAIIYRAC-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 ADAARN COC(=O)c1nc(Cl)ccc1N 85221795 168137176 /nfs/dbraw/zinc/13/71/76/168137176.db2.gz LGDVQMFMAURKDX-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1ncccc1SC 987788 168137177 /nfs/dbraw/zinc/13/71/77/168137177.db2.gz PNWJCQQJYVXBNB-UHFFFAOYSA-N 0 0 183.232 1.590 50 0 ADAARN COC(=O)c1csc(C(C)=O)c1 215648850 168137181 /nfs/dbraw/zinc/13/71/81/168137181.db2.gz BAMXDNRTNCZDKJ-UHFFFAOYSA-N 0 0 184.216 1.737 50 0 in-vitro ADAARN COC(=O)c1nc2ccccn2c1F 116705 168137188 /nfs/dbraw/zinc/13/71/88/168137188.db2.gz XPFMBPZXBGQIIM-UHFFFAOYSA-N 0 0 194.165 1.260 50 0 in-vitro ADAARN COC(=O)c1coc(C(C)C)n1 34411237 168137195 /nfs/dbraw/zinc/13/71/95/168137195.db2.gz KSSCLLNYZNLJFB-UHFFFAOYSA-N 0 0 169.180 1.585 50 0 ADAARN COC(=O)c1coc([C@@H](C)O)c1 98095362 168137225 /nfs/dbraw/zinc/13/72/25/168137225.db2.gz ZGQVJSKZLNUNHL-RXMQYKEDSA-N 0 0 170.164 1.120 50 0 in-vitro ADAARN COC(=O)c1nc2cc(C)ccc2o1 67175703 168137253 /nfs/dbraw/zinc/13/72/53/168137253.db2.gz XHWXWKQFZDJTOE-UHFFFAOYSA-N 0 0 191.186 1.923 50 0 ADAARN COC(=O)c1coc2c1C(=O)CCC2 12336680 168137279 /nfs/dbraw/zinc/13/72/79/168137279.db2.gz ZUJPFGJZTCKZGG-UHFFFAOYSA-N 0 0 194.186 1.585 50 0 ADAARN COC(=O)c1ncsc1C 30678004 168137332 /nfs/dbraw/zinc/13/73/32/168137332.db2.gz FFDBALRFBPEJBH-UHFFFAOYSA-N 0 0 157.194 1.238 50 0 in-vitro ADAARN COC(=O)c1csc(C)c1 2770045 168137358 /nfs/dbraw/zinc/13/73/58/168137358.db2.gz DSVLFSAWVFGCEJ-UHFFFAOYSA-N 0 0 156.206 1.843 50 0 in-vitro ADAARN COC(=O)c1nccc(N)c1Cl 77271062 168137368 /nfs/dbraw/zinc/13/73/68/168137368.db2.gz OEYBXFXRHKGKML-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1csc2c1CCOC2 97757320 168137386 /nfs/dbraw/zinc/13/73/86/168137386.db2.gz BPAACSQTHAQUEP-UHFFFAOYSA-N 0 0 198.243 1.607 50 0 ADAARN COC(=O)c1ncnc2[nH]cc(C)c12 230570150 168137407 /nfs/dbraw/zinc/13/74/07/168137407.db2.gz OJKMQQAAAJJGLE-UHFFFAOYSA-N 0 0 191.190 1.053 50 0 in-vitro ADAARN COC(=O)c1ncc(OC)cc1F 91692457 168137415 /nfs/dbraw/zinc/13/74/15/168137415.db2.gz KFHHZVJVEHZJFK-UHFFFAOYSA-N 0 0 185.154 1.016 50 0 in-vitro ADAARN COC(=O)c1nc(C(C)(C)C)oc1N 39084475 168137463 /nfs/dbraw/zinc/13/74/63/168137463.db2.gz BBQROSVZQMOLBX-UHFFFAOYSA-N 0 0 198.222 1.341 50 0 in-vitro ADAARN COC(=O)c1cscc1N 82364 168137468 /nfs/dbraw/zinc/13/74/68/168137468.db2.gz BUFZZXCVOFBHLS-UHFFFAOYSA-N 0 0 157.194 1.117 50 0 in-vitro ADAARN COC(=O)c1nc(F)ccc1F 47202367 168137489 /nfs/dbraw/zinc/13/74/89/168137489.db2.gz ZFVANDMZFUYMKM-UHFFFAOYSA-N 0 0 173.118 1.146 50 0 in-vitro ADAARN COC(=O)c1[nH]nc2c(F)cccc12 71790226 168137506 /nfs/dbraw/zinc/13/75/06/168137506.db2.gz ILIKHLPMOCBIRX-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1csc(N)c1 39088051 168137594 /nfs/dbraw/zinc/13/75/94/168137594.db2.gz GFERXXPZQYBEBF-UHFFFAOYSA-N 0 0 157.194 1.117 50 0 in-vitro ADAARN COC(=O)c1coc(C2CC2)n1 166159493 168137603 /nfs/dbraw/zinc/13/76/03/168137603.db2.gz PCPLDAPZQBQPBQ-UHFFFAOYSA-N 0 0 167.164 1.339 50 0 ADAARN COC(=O)c1n[nH]c2ccccc12 6507037 168137624 /nfs/dbraw/zinc/13/76/24/168137624.db2.gz KWTCVAHCQGKXAZ-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1nc(N)ccc1Cl 65337555 168137630 /nfs/dbraw/zinc/13/76/30/168137630.db2.gz XUHPYPHVEHKNBT-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1nc(N)sc1C1CC1 98095486 168137709 /nfs/dbraw/zinc/13/77/09/168137709.db2.gz IQHNCTQOKAXUPX-UHFFFAOYSA-N 0 0 198.247 1.389 50 0 in-vitro ADAARN COC(=O)c1nc2cc(C)ccc2[nH]1 71624218 168137717 /nfs/dbraw/zinc/13/77/17/168137717.db2.gz ZJPXKSQYIZRJIJ-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 in-vitro ADAARN COC(=O)c1nc2ccccc2o1 39617087 168137751 /nfs/dbraw/zinc/13/77/51/168137751.db2.gz YDKNBNOOCSNPNS-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(=O)c1ncc(F)cc1Cl 47202580 168137762 /nfs/dbraw/zinc/13/77/62/168137762.db2.gz CEGSHNULHUHZKT-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1ncc(Cl)nc1C 95774773 168137767 /nfs/dbraw/zinc/13/77/67/168137767.db2.gz VDLBONRRWGRXKW-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 ADAARN COC(=O)c1nc(C)cs1 11764184 168137770 /nfs/dbraw/zinc/13/77/70/168137770.db2.gz QYBUZTKTDPPXJR-UHFFFAOYSA-N 0 0 157.194 1.238 50 0 in-vitro ADAARN COC(=O)c1ncc(C=O)cc1Cl 95763426 168137789 /nfs/dbraw/zinc/13/77/89/168137789.db2.gz RGKVBFDNXXVBJQ-UHFFFAOYSA-N 0 0 199.593 1.334 50 0 ADAARN COC(=O)c1csnc1C 34925427 168137802 /nfs/dbraw/zinc/13/78/02/168137802.db2.gz WRMHNLBOWDEAGK-UHFFFAOYSA-N 0 0 157.194 1.238 50 0 ADAARN COC(=O)c1nccc2[nH]ccc12 14401209 168137816 /nfs/dbraw/zinc/13/78/16/168137816.db2.gz VLFGZDBQUVCFJQ-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 in-vitro ADAARN COC(=O)c1csc(C)c1N 84230329 168137824 /nfs/dbraw/zinc/13/78/24/168137824.db2.gz IEZNLUYSTWCFIP-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 ADAARN COC(=O)c1csc(NC(C)=O)c1 196591323 168137835 /nfs/dbraw/zinc/13/78/35/168137835.db2.gz XXNZTUBIXBUZIS-UHFFFAOYSA-N 0 0 199.231 1.493 50 0 ADAARN COC(=O)c1coc2ccncc12 196862627 168137848 /nfs/dbraw/zinc/13/78/48/168137848.db2.gz AIGYOPRBYFBPDK-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 ADAARN COC(=O)c1ncc(N)cc1Cl 75761062 168137870 /nfs/dbraw/zinc/13/78/70/168137870.db2.gz PLZMKCGJVQACFC-UHFFFAOYSA-N 0 0 186.598 1.104 50 0 in-vitro ADAARN COC(=O)c1cscc1OC 2539754 168137873 /nfs/dbraw/zinc/13/78/73/168137873.db2.gz LQIVVUILGDRRHE-UHFFFAOYSA-N 0 0 172.205 1.543 50 0 ADAARN COC(=O)c1ncc(Cl)cc1O 96028545 168137896 /nfs/dbraw/zinc/13/78/96/168137896.db2.gz NOPPFFUQOLMUDF-UHFFFAOYSA-N 0 0 187.582 1.227 50 0 ADAARN COC(=O)c1nc2cc(F)ccc2[nH]1 85210729 168137933 /nfs/dbraw/zinc/13/79/33/168137933.db2.gz KRUUHHRJIZQRSR-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN COC(=O)c1ncc(C)nc1Cl 85224986 168137965 /nfs/dbraw/zinc/13/79/65/168137965.db2.gz PCXXNIDVYAIUHR-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 ADAARN COC(=O)c1n[nH]c(C)c1Cl 38342083 168137983 /nfs/dbraw/zinc/13/79/83/168137983.db2.gz BIYAWSVKAUHNBJ-UHFFFAOYSA-N 0 0 174.587 1.158 50 0 in-vitro ADAARN COC(=O)c1ncccc1C 2511443 168137993 /nfs/dbraw/zinc/13/79/93/168137993.db2.gz CCQFKEITVOTHIW-UHFFFAOYSA-N 0 0 151.165 1.177 50 0 in-vitro ADAARN COC(=O)c1nc2ccccc2n1C 1042136 168138034 /nfs/dbraw/zinc/13/80/34/168138034.db2.gz YLGMNPUAHUGTKY-UHFFFAOYSA-N 0 0 190.202 1.360 50 0 ADAARN COC(=O)c1nccc(Cl)c1F 75772209 168138047 /nfs/dbraw/zinc/13/80/47/168138047.db2.gz KEROPLWMUGCPSB-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN COC(=O)c1coc(C(C)=O)c1 98095360 168138069 /nfs/dbraw/zinc/13/80/69/168138069.db2.gz HYRLKTQFWZZKLQ-UHFFFAOYSA-N 0 0 168.148 1.269 50 0 in-vitro ADAARN COC(=O)c1ncccc1F 15684432 168138093 /nfs/dbraw/zinc/13/80/93/168138093.db2.gz CZBVTGOJEKVWBB-UHFFFAOYSA-N 0 0 155.128 1.007 50 0 in-vitro ADAARN COC(=O)c1ncnc2ccsc12 95742757 168138104 /nfs/dbraw/zinc/13/81/04/168138104.db2.gz 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3194301 168139307 /nfs/dbraw/zinc/13/93/07/168139307.db2.gz DLEZVOPJBSAAGW-UHFFFAOYSA-N 0 0 177.163 1.046 50 0 ADAARN COC(=O)c1sc(N)cc1C 4218215 168139317 /nfs/dbraw/zinc/13/93/17/168139317.db2.gz GBBDZLMXBJRIER-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 in-vitro ADAARN COC(=O)c1noc2c1C[C@@H](C)CC2 98095505 168139376 /nfs/dbraw/zinc/13/93/76/168139376.db2.gz FXMGWAZBCBGPRR-LURJTMIESA-N 0 0 195.218 1.586 50 0 in-vitro ADAARN COC(=O)c1sccc1F 39038314 168139384 /nfs/dbraw/zinc/13/93/84/168139384.db2.gz UKIUEFZYSXIGPY-UHFFFAOYSA-N 0 0 160.169 1.674 50 0 in-vitro ADAARN COC(=O)n1ccc2snnc21 45820193 168139432 /nfs/dbraw/zinc/13/94/32/168139432.db2.gz LSLFJEGXOZLMIB-UHFFFAOYSA-N 0 0 183.192 1.107 50 0 ADAARN COC(=O)c1snnc1C(C)C 3883214 168139477 /nfs/dbraw/zinc/13/94/77/168139477.db2.gz QEDSFJZQKJPAKD-UHFFFAOYSA-N 0 0 186.236 1.448 50 0 ADAARN COC(=O)c1occc1OC 43199173 168139487 /nfs/dbraw/zinc/13/94/87/168139487.db2.gz UTCOLIZXFHWSOJ-UHFFFAOYSA-N 0 0 156.137 1.075 50 0 ADAARN COC(=O)c1sc(N)nc1Cl 48631373 168139493 /nfs/dbraw/zinc/13/94/93/168139493.db2.gz KILKSDBUFGNOQL-UHFFFAOYSA-N 0 0 192.627 1.165 50 0 ADAARN COC(=O)c1sccc1OC 82791 168139558 /nfs/dbraw/zinc/13/95/58/168139558.db2.gz MWADWXJPBMFRGL-UHFFFAOYSA-N 0 0 172.205 1.543 50 0 ADAARN COC(=O)c1scc(C)c1NC=O 160020 168139572 /nfs/dbraw/zinc/13/95/72/168139572.db2.gz PWSUQEJRFKOGJV-UHFFFAOYSA-N 0 0 199.231 1.411 50 0 ADAARN COC(=O)n1c(N)nc2ccccc21 406561 168139652 /nfs/dbraw/zinc/13/96/52/168139652.db2.gz VAFDULVVVLBXSQ-UHFFFAOYSA-N 0 0 191.190 1.233 50 0 ADAARN COC(=O)c1sccc1C 2559911 168139659 /nfs/dbraw/zinc/13/96/59/168139659.db2.gz BRWROFVPMUPMJQ-UHFFFAOYSA-N 0 0 156.206 1.843 50 0 in-vitro ADAARN COC(=O)c1sc(N)nc1C1CC1 38537091 168139694 /nfs/dbraw/zinc/13/96/94/168139694.db2.gz QRLSMSRWINQRJB-UHFFFAOYSA-N 0 0 198.247 1.389 50 0 in-vitro ADAARN COC(=O)c1noc2c1C[C@H](C)CC2 98095504 168139744 /nfs/dbraw/zinc/13/97/44/168139744.db2.gz FXMGWAZBCBGPRR-ZCFIWIBFSA-N 0 0 195.218 1.586 50 0 in-vitro ADAARN COC(=O)c1sc(C)cc1N 334236 168139756 /nfs/dbraw/zinc/13/97/56/168139756.db2.gz FVKMOPIFLCMZMI-UHFFFAOYSA-N 0 0 171.221 1.425 50 0 ADAARN COC(=O)n1cccc1 396077 168139776 /nfs/dbraw/zinc/13/97/76/168139776.db2.gz MORALDOSFHZOQS-UHFFFAOYSA-N 0 0 125.127 1.103 50 0 in-vitro ADAARN COC(=O)c1noc2ccccc12 201760849 168139780 /nfs/dbraw/zinc/13/97/80/168139780.db2.gz UJTKCKAJUPJNFM-UHFFFAOYSA-N 0 0 177.159 1.614 50 0 in-vitro ADAARN COC(COCc1ccccc1)OC 2572131 168140281 /nfs/dbraw/zinc/14/02/81/168140281.db2.gz QITBBLPNYKECAZ-UHFFFAOYSA-N 0 0 196.246 1.822 50 0 in-vitro ADAARN COC(C1CC1)C1CC1 45070455 168140309 /nfs/dbraw/zinc/14/03/09/168140309.db2.gz XUJAGLGNBAAWFN-UHFFFAOYSA-N 0 0 126.199 1.821 50 0 ADAARN COC(CSC)CSC 395477 168140338 /nfs/dbraw/zinc/14/03/38/168140338.db2.gz MOISORXUYSHXRU-UHFFFAOYSA-N 0 0 166.311 1.727 50 0 in-vitro ADAARN COC(COC(C)C)(OC)OC 40542536 168140461 /nfs/dbraw/zinc/14/04/61/168140461.db2.gz ROFMBSQHQOUKBP-UHFFFAOYSA-N 0 0 178.228 1.004 50 0 ADAARN COC(COc1ccccc1C)OC 4106822 168140604 /nfs/dbraw/zinc/14/06/04/168140604.db2.gz GSWYMRCRHZVKMH-UHFFFAOYSA-N 0 0 196.246 1.993 50 0 ADAARN COC(CCC(OC)OC)OC 2581998 168140695 /nfs/dbraw/zinc/14/06/95/168140695.db2.gz BJRGNROMZGSJDC-UHFFFAOYSA-N 0 0 178.228 1.004 50 0 in-vitro ADAARN COC(COc1ccccc1)OC 389836 168140755 /nfs/dbraw/zinc/14/07/55/168140755.db2.gz QHMTZLHLQBIYJA-UHFFFAOYSA-N 0 0 182.219 1.684 50 0 ADAARN COC(C)(C)C[C@H](C)O 5226469 168140775 /nfs/dbraw/zinc/14/07/75/168140775.db2.gz OMSLSFZIEVFEIH-LURJTMIESA-N 0 0 132.203 1.182 50 0 ADAARN COC(C)(C)c1nsc(N)n1 86071186 168140805 /nfs/dbraw/zinc/14/08/05/168140805.db2.gz XAFOXWPFKUIVSS-UHFFFAOYSA-N 0 0 173.241 1.002 50 0 in-vitro ADAARN COC(C)(OC)c1ccnc(C)n1 97054387 168140849 /nfs/dbraw/zinc/14/08/49/168140849.db2.gz LDGABVYNRKKFFU-UHFFFAOYSA-N 0 0 182.223 1.251 50 0 in-vitro ADAARN COC(C[C@@H](C)OC)OC 404443 168140896 /nfs/dbraw/zinc/14/08/96/168140896.db2.gz OMAKZNALRADTRX-ZCFIWIBFSA-N 0 0 148.202 1.030 50 0 ADAARN COC(C)(C)OC 402867 168141136 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168141357 /nfs/dbraw/zinc/14/13/57/168141357.db2.gz VMGIQGADPKWJFA-UHFFFAOYSA-N 0 0 158.119 1.558 50 0 ADAARN COC(C)(C)C[C@@H](C)O 2508067 168141420 /nfs/dbraw/zinc/14/14/20/168141420.db2.gz OMSLSFZIEVFEIH-ZCFIWIBFSA-N 0 0 132.203 1.182 50 0 ADAARN COC(C)(C)CCOC(C)=O 1850109 168141483 /nfs/dbraw/zinc/14/14/83/168141483.db2.gz RYNQKSJRFHJZTK-UHFFFAOYSA-N 0 0 160.213 1.365 50 0 in-vitro ADAARN COC(OC)c1cnc2[nH]ccc2c1 6643340 168141791 /nfs/dbraw/zinc/14/17/91/168141791.db2.gz ACLBNCNOVBNVSE-UHFFFAOYSA-N 0 0 192.218 1.854 50 0 ADAARN COC(OC)[C@H]1C=C[C@H](C)C(=O)C1 101051126 168141815 /nfs/dbraw/zinc/14/18/15/168141815.db2.gz FOOQLCOVVJONLH-YUMQZZPRSA-N 0 0 184.235 1.387 50 0 ADAARN COC(OC)c1nc2ccccc2[nH]1 59212535 168141931 /nfs/dbraw/zinc/14/19/31/168141931.db2.gz FTSNSOOYLSEPOE-UHFFFAOYSA-N 0 0 192.218 1.854 50 0 ADAARN COC(Cc1cccc(F)c1)OC 58038029 168141991 /nfs/dbraw/zinc/14/19/91/168141991.db2.gz XOMPIQPODVNMEY-UHFFFAOYSA-N 0 0 184.210 1.987 50 0 ADAARN COC(OC)(OC)c1ccccc1 388408 168142001 /nfs/dbraw/zinc/14/20/01/168142001.db2.gz IECKAVQTURBPON-UHFFFAOYSA-N 0 0 182.219 1.736 50 0 ADAARN COC(OC)c1ccnc2[nH]ccc12 38534089 168142021 /nfs/dbraw/zinc/14/20/21/168142021.db2.gz DTEKUQUCTNGSRQ-UHFFFAOYSA-N 0 0 192.218 1.854 50 0 in-vitro ADAARN COC(OC)c1cnc2cc[nH]c2c1 14401111 168142037 /nfs/dbraw/zinc/14/20/37/168142037.db2.gz CMPMAKMKOVYMKM-UHFFFAOYSA-N 0 0 192.218 1.854 50 0 in-vitro ADAARN COC(OC)[C@@H]1CCCCC1=O 34567390 168142056 /nfs/dbraw/zinc/14/20/56/168142056.db2.gz UVTSUSLMEDDPHJ-SSDOTTSWSA-N 0 0 172.224 1.365 50 0 ADAARN COC(OC)[C@@H]1C=C[C@H](C)C(=O)C1 101051122 168142059 /nfs/dbraw/zinc/14/20/59/168142059.db2.gz FOOQLCOVVJONLH-JGVFFNPUSA-N 0 0 184.235 1.387 50 0 ADAARN COC(OC)(OC)C1CCC1 83123563 168142112 /nfs/dbraw/zinc/14/21/12/168142112.db2.gz ZYGQIILSQBIHIH-UHFFFAOYSA-N 0 0 160.213 1.380 50 0 in-vitro ADAARN COC(OC)[C@H]1CC=CCC1 392628 168142165 /nfs/dbraw/zinc/14/21/65/168142165.db2.gz KVQDLLJFLVONBT-QMMMGPOBSA-N 0 0 156.225 1.962 50 0 ADAARN COC(Cc1ccccc1)OC 391851 168142181 /nfs/dbraw/zinc/14/21/81/168142181.db2.gz WNJSKZBEWNVKGU-UHFFFAOYSA-N 0 0 166.220 1.848 50 0 endogenous,in-man ADAARN COC(OC)C(F)(F)F 2557082 168142218 /nfs/dbraw/zinc/14/22/18/168142218.db2.gz CXKDYOYYYNKCRV-UHFFFAOYSA-N 0 0 144.092 1.168 50 0 in-vitro ADAARN COC(OC)[C@H]1CCCCC1=O 34567393 168142310 /nfs/dbraw/zinc/14/23/10/168142310.db2.gz UVTSUSLMEDDPHJ-ZETCQYMHSA-N 0 0 172.224 1.365 50 0 ADAARN COC(OC)c1ccc(C=O)cc1 34614307 168142330 /nfs/dbraw/zinc/14/23/30/168142330.db2.gz ARGTVLBJRMZPJB-UHFFFAOYSA-N 0 0 180.203 1.791 50 0 ADAARN COC(OC)(OC)C1CCCC1 44589315 168142349 /nfs/dbraw/zinc/14/23/49/168142349.db2.gz VICKXVMDDMXRDP-UHFFFAOYSA-N 0 0 174.240 1.770 50 0 in-vitro ADAARN COC(OC)[C@H]1C=C[C@@H](C)C(=O)C1 101051132 168142358 /nfs/dbraw/zinc/14/23/58/168142358.db2.gz FOOQLCOVVJONLH-SFYZADRCSA-N 0 0 184.235 1.387 50 0 ADAARN COC(Cc1ccccc1F)OC 60276604 168142374 /nfs/dbraw/zinc/14/23/74/168142374.db2.gz KOAFAIKWRXPLJC-UHFFFAOYSA-N 0 0 184.210 1.987 50 0 in-vitro ADAARN COC(OC)c1ccc(CO)cc1 2387354 168142424 /nfs/dbraw/zinc/14/24/24/168142424.db2.gz QUWDMLYTJRQRRO-UHFFFAOYSA-N 0 0 182.219 1.470 50 0 in-vitro ADAARN COC(OC)c1ccc2c(c1)OCO2 391404 168142429 /nfs/dbraw/zinc/14/24/29/168142429.db2.gz UNANDJIJRBQOOF-UHFFFAOYSA-N 0 0 196.202 1.707 50 0 ADAARN COC(Cc1ccccc1N)OC 22012604 168142450 /nfs/dbraw/zinc/14/24/50/168142450.db2.gz KHUGROZNSAYXAF-UHFFFAOYSA-N 0 0 181.235 1.430 50 0 in-vitro ADAARN COC(F)(F)C(F)F 1847428 168142456 /nfs/dbraw/zinc/14/24/56/168142456.db2.gz YQQHEHMVPLLOKE-UHFFFAOYSA-N 0 0 132.056 1.491 50 0 in-vitro ADAARN COC(OC)C1C=CC=CC=C1 1578859 168142486 /nfs/dbraw/zinc/14/24/86/168142486.db2.gz SNZDPDXTEQSXAR-UHFFFAOYSA-N 0 0 166.220 1.904 50 0 ADAARN COC(F)(F)F 5701046 168142500 /nfs/dbraw/zinc/14/25/00/168142500.db2.gz JRHMNRMPVRXNOS-UHFFFAOYSA-N 0 0 100.039 1.153 50 0 ADAARN COC(OC)c1ccnc2ccnn12 12505587 168142521 /nfs/dbraw/zinc/14/25/21/168142521.db2.gz YQGLRHLYVLDJGA-UHFFFAOYSA-N 0 0 193.206 1.021 50 0 in-vitro ADAARN COC(OC)c1cccc(C=O)c1F 169725151 168142533 /nfs/dbraw/zinc/14/25/33/168142533.db2.gz ZKMSEROWLTXNOT-UHFFFAOYSA-N 0 0 198.193 1.930 50 0 ADAARN COC(OC)c1ccnc(C2CC2)n1 2546978 168142595 /nfs/dbraw/zinc/14/25/95/168142595.db2.gz BAXOPTJKEYXLCH-UHFFFAOYSA-N 0 0 194.234 1.645 50 0 in-vitro ADAARN COC(OC)[C@@H]1C=C[C@@H](C)C(=O)C1 101051130 168142606 /nfs/dbraw/zinc/14/26/06/168142606.db2.gz FOOQLCOVVJONLH-HTQZYQBOSA-N 0 0 184.235 1.387 50 0 ADAARN COC(Cc1ccc(F)cc1)OC 34371061 168142663 /nfs/dbraw/zinc/14/26/63/168142663.db2.gz ICDKNFHCKJLHMN-UHFFFAOYSA-N 0 0 184.210 1.987 50 0 in-vitro ADAARN COC(OC)c1ccccc1 389865 168142682 /nfs/dbraw/zinc/14/26/82/168142682.db2.gz HEVMDQBCAHEHDY-UHFFFAOYSA-N 0 0 152.193 1.978 50 0 endogenous,in-man ADAARN COC(OC)C1CCC(=O)CC1 34589167 168142685 /nfs/dbraw/zinc/14/26/85/168142685.db2.gz OWXJESCMOOXPTQ-UHFFFAOYSA-N 0 0 172.224 1.365 50 0 ADAARN COC(OC)[C@@H]1CC=CCC1 3130518 168142696 /nfs/dbraw/zinc/14/26/96/168142696.db2.gz KVQDLLJFLVONBT-MRVPVSSYSA-N 0 0 156.225 1.962 50 0 ADAARN COC(Cn1cccc1)OC 3884439 168142716 /nfs/dbraw/zinc/14/27/16/168142716.db2.gz JOPYGFRXGDLMOW-UHFFFAOYSA-N 0 0 155.197 1.107 50 0 in-vitro ADAARN COC(OC)c1nccnc1Cl 95742871 168142756 /nfs/dbraw/zinc/14/27/56/168142756.db2.gz XUZGBJHQJFVURP-UHFFFAOYSA-N 0 0 188.614 1.421 50 0 ADAARN COC(OC)(OC)C(C)C 2004910 168142772 /nfs/dbraw/zinc/14/27/72/168142772.db2.gz BGLARIMANCDMQX-UHFFFAOYSA-N 0 0 148.202 1.235 50 0 in-vitro ADAARN COC(F)(F)C(F)(F)F 2242932 168142776 /nfs/dbraw/zinc/14/27/76/168142776.db2.gz GCDWNCOAODIANN-UHFFFAOYSA-N 0 0 150.046 1.788 50 0 ADAARN COC(F)(F)C(F)C(F)(F)OC 64370214 168142778 /nfs/dbraw/zinc/14/27/78/168142778.db2.gz QXFWMCWAGHYFKP-UHFFFAOYSA-N 0 0 194.099 1.803 50 0 in-vitro ADAARN COC(OC)c1ccc(F)c(C=O)c1 147531518 168142786 /nfs/dbraw/zinc/14/27/86/168142786.db2.gz FOACLZSTLHQPNC-UHFFFAOYSA-N 0 0 198.193 1.930 50 0 in-vitro ADAARN COC(OC)c1ccncc1 32302805 168142804 /nfs/dbraw/zinc/14/28/04/168142804.db2.gz KNMBFLDRNFTKHE-UHFFFAOYSA-N 0 0 153.181 1.373 50 0 ADAARN COC(F)(F)C(F)(F)OC 97436594 168142834 /nfs/dbraw/zinc/14/28/34/168142834.db2.gz YUVROHVXUDSJJU-UHFFFAOYSA-N 0 0 162.082 1.465 50 0 in-vitro ADAARN COC(OC)c1ccnc(C)n1 166503 168142848 /nfs/dbraw/zinc/14/28/48/168142848.db2.gz VDXHJWMLYFVGDL-UHFFFAOYSA-N 0 0 168.196 1.076 50 0 in-vitro ADAARN COC(OC)c1cccc(N)c1 1656294 168142864 /nfs/dbraw/zinc/14/28/64/168142864.db2.gz LFMCNJBSTUSMMC-UHFFFAOYSA-N 0 0 167.208 1.560 50 0 ADAARN COC1(OC)CCC1 39381706 168143120 /nfs/dbraw/zinc/14/31/20/168143120.db2.gz LLZPXMCHUMPYRH-UHFFFAOYSA-N 0 0 116.160 1.159 50 0 in-vitro ADAARN COC1(OC)C=CCCC1 32135381 168143617 /nfs/dbraw/zinc/14/36/17/168143617.db2.gz OVIPECWZMIWWAS-UHFFFAOYSA-N 0 0 142.198 1.716 50 0 in-vitro ADAARN COC1(OC)CCC(CO)CC1 85483102 168143676 /nfs/dbraw/zinc/14/36/76/168143676.db2.gz PXFYBMNWJONODH-UHFFFAOYSA-N 0 0 174.240 1.158 50 0 in-vitro ADAARN COC1(C(C)=O)CCC1 148633136 168144225 /nfs/dbraw/zinc/14/42/25/168144225.db2.gz LTZMSWGZLOHYHK-UHFFFAOYSA-N 0 0 128.171 1.145 50 0 ADAARN COC1(OC)C(=O)Nc2ccccc21 25968453 168144325 /nfs/dbraw/zinc/14/43/25/168144325.db2.gz FYHLRIGARDUGKI-UHFFFAOYSA-N 0 0 193.202 1.084 50 0 ADAARN COC1(CO)CCCCC1 97053495 168144371 /nfs/dbraw/zinc/14/43/71/168144371.db2.gz ZZOCIZAHEZVEQG-UHFFFAOYSA-N 0 0 144.214 1.328 50 0 in-vitro ADAARN COC12C[C@H]3C[C@H](CC(CO)(C3)C1)C2 72194249 168144435 /nfs/dbraw/zinc/14/44/35/168144435.db2.gz MMFYGJVTPUSYHQ-ZYANWLCNSA-N 0 0 196.290 1.964 50 0 ADAARN COC1(OC)CCCCC1 403112 168144512 /nfs/dbraw/zinc/14/45/12/168144512.db2.gz XPIJMQVLTXAGME-UHFFFAOYSA-N 0 0 144.214 1.940 50 0 in-vitro ADAARN COC1(OC)CCCC1 390979 168144587 /nfs/dbraw/zinc/14/45/87/168144587.db2.gz AGWFDZMDKNQQHG-UHFFFAOYSA-N 0 0 130.187 1.550 50 0 in-vitro ADAARN COC1CC(C)(C)N(O)C(C)(C)C1 100027819 168145224 /nfs/dbraw/zinc/14/52/24/168145224.db2.gz SFXHWRCRQNGVLJ-UHFFFAOYSA-N 0 0 186.275 2.000 50 0 ADAARN COC1=N[C@@H]2CCC[C@@H]3[C@H]1[C@@H]32 230113956 168145330 /nfs/dbraw/zinc/14/53/30/168145330.db2.gz QRHVHDDACUNZEA-YWIQKCBGSA-N 0 0 151.209 1.460 50 0 ADAARN COC1CCC(=O)CC1 3845059 168145485 /nfs/dbraw/zinc/14/54/85/168145485.db2.gz XADCKKKOYZJNAR-UHFFFAOYSA-N 0 0 128.171 1.145 50 0 ADAARN COC1=N[C@H](C(C)C)C(OC)=NC1 155429 168145597 /nfs/dbraw/zinc/14/55/97/168145597.db2.gz FCFWEOGTZZPCTO-MRVPVSSYSA-N 0 0 184.239 1.114 50 0 in-vitro ADAARN COC1=N[C@H](C)CCCC1 39212406 168145613 /nfs/dbraw/zinc/14/56/13/168145613.db2.gz AIIZTMVEDWKDQE-SSDOTTSWSA-N 0 0 141.214 1.994 50 0 ADAARN COC1=Nc2ccccc2C1=CNO 12416795 168145818 /nfs/dbraw/zinc/14/58/18/168145818.db2.gz BYMJHEICKZMBKO-SOFGYWHQSA-N 0 0 190.202 1.696 50 0 ADAARN COC1=N[C@@H](Cc2ccccc2)CO1 82238077 168146122 /nfs/dbraw/zinc/14/61/22/168146122.db2.gz RXBMGJKHLAFLCM-JTQLQIEISA-N 0 0 191.230 1.630 50 0 ADAARN COC1=NCCCCC1 4289492 168146176 /nfs/dbraw/zinc/14/61/76/168146176.db2.gz DNXIQMQGKSQHPC-UHFFFAOYSA-N 0 0 127.187 1.605 50 0 ADAARN COC1CCC2(CC1)OCCO2 39074586 168146193 /nfs/dbraw/zinc/14/61/93/168146193.db2.gz WCOBCKRVWREALP-UHFFFAOYSA-N 0 0 172.224 1.319 50 0 in-vitro ADAARN COC1=N[C@H](Cc2ccccc2)CO1 82238076 168146270 /nfs/dbraw/zinc/14/62/70/168146270.db2.gz RXBMGJKHLAFLCM-SNVBAGLBSA-N 0 0 191.230 1.630 50 0 ADAARN COC1=N[C@@H](C(C)C)C(OC)=NC1 155428 168146357 /nfs/dbraw/zinc/14/63/57/168146357.db2.gz FCFWEOGTZZPCTO-QMMMGPOBSA-N 0 0 184.239 1.114 50 0 in-vitro ADAARN COC1CCCC1 5997769 168146370 /nfs/dbraw/zinc/14/63/70/168146370.db2.gz SKTCDJAMAYNROS-UHFFFAOYSA-N 0 0 100.161 1.575 50 0 in-vitro ADAARN COC1CCCCC1 2040158 168146405 /nfs/dbraw/zinc/14/64/05/168146405.db2.gz GHDIHPNJQVDFBL-UHFFFAOYSA-N 0 0 114.188 1.966 50 0 ADAARN COC1=NCCCC1 4269306 168146502 /nfs/dbraw/zinc/14/65/02/168146502.db2.gz YNTUHDRALXNDEQ-UHFFFAOYSA-N 0 0 113.160 1.215 50 0 in-vitro ADAARN COC1=N[C@@H](C)CCCC1 39212407 168146570 /nfs/dbraw/zinc/14/65/70/168146570.db2.gz AIIZTMVEDWKDQE-ZETCQYMHSA-N 0 0 141.214 1.994 50 0 ADAARN COCC(=O)N[C@H](C)c1ccccc1 361814 168148149 /nfs/dbraw/zinc/14/81/49/168148149.db2.gz LJEDIKNIRTZHGK-SECBINFHSA-N 0 0 193.246 1.510 50 0 ADAARN COCC(=O)N1CCc2ccccc21 33026888 168148182 /nfs/dbraw/zinc/14/81/82/168148182.db2.gz HMLPCVMGRXECTD-UHFFFAOYSA-N 0 0 191.230 1.222 50 0 ADAARN COCC(=O)N1C[C@@H](C)C[C@H](C)C1 33023866 168148260 /nfs/dbraw/zinc/14/82/60/168148260.db2.gz FRPKASHZXCAIAF-IUCAKERBSA-N 0 0 185.267 1.137 50 0 ADAARN COCC(=O)Nc1c(C)cccc1C 32904841 168148570 /nfs/dbraw/zinc/14/85/70/168148570.db2.gz OXXYGGDIKKXTFB-UHFFFAOYSA-N 0 0 193.246 1.888 50 0 ADAARN COCC(=O)N[C@H](C)c1cccs1 48325573 168148590 /nfs/dbraw/zinc/14/85/90/168148590.db2.gz YMYSNSVNEPZPHA-SSDOTTSWSA-N 0 0 199.275 1.572 50 0 ADAARN COCC(=O)N1C[C@H](C)C[C@@H](C)C1 33023864 168148694 /nfs/dbraw/zinc/14/86/94/168148694.db2.gz FRPKASHZXCAIAF-RKDXNWHRSA-N 0 0 185.267 1.137 50 0 ADAARN COCC(=O)NC1CCCCCCC1 4576114 168148839 /nfs/dbraw/zinc/14/88/39/168148839.db2.gz JSFZYFIZOQLODX-UHFFFAOYSA-N 0 0 199.294 1.862 50 0 ADAARN COCC(=O)NCc1ccc(C)cc1 342142 168148878 /nfs/dbraw/zinc/14/88/78/168148878.db2.gz LZKKUVDCFSJGNG-UHFFFAOYSA-N 0 0 193.246 1.258 50 0 ADAARN COCC(=O)NCC1CCCCC1 69417597 168148992 /nfs/dbraw/zinc/14/89/92/168148992.db2.gz RYCXQFHKFAVMHI-UHFFFAOYSA-N 0 0 185.267 1.329 50 0 ADAARN COCC(=O)N[C@@H](C)c1ccccc1 361811 168149031 /nfs/dbraw/zinc/14/90/31/168149031.db2.gz LJEDIKNIRTZHGK-VIFPVBQESA-N 0 0 193.246 1.510 50 0 ADAARN COCC(=O)NCc1cccc(C)c1 48343518 168149043 /nfs/dbraw/zinc/14/90/43/168149043.db2.gz MIGCXDQLXXOMEX-UHFFFAOYSA-N 0 0 193.246 1.258 50 0 ADAARN COCC(=O)NC1CCCCCC1 530407 168149057 /nfs/dbraw/zinc/14/90/57/168149057.db2.gz PPMQOMCNHDSGEP-UHFFFAOYSA-N 0 0 185.267 1.472 50 0 ADAARN COCC(=O)NCCCC1CCCC1 65624607 168149238 /nfs/dbraw/zinc/14/92/38/168149238.db2.gz YVIBATXEUXDMAI-UHFFFAOYSA-N 0 0 199.294 1.719 50 0 ADAARN COCC(=O)NC1CCC(C)CC1 33029103 168149396 /nfs/dbraw/zinc/14/93/96/168149396.db2.gz APHDNMPTLYPCFE-UHFFFAOYSA-N 0 0 185.267 1.328 50 0 ADAARN COCC(=O)NCc1ccccc1F 33029135 168149461 /nfs/dbraw/zinc/14/94/61/168149461.db2.gz NBZUPCCIWYVRRD-UHFFFAOYSA-N 0 0 197.209 1.088 50 0 ADAARN COCC(=O)N1C[C@@H](C)C[C@@H](C)C1 33023862 168149485 /nfs/dbraw/zinc/14/94/85/168149485.db2.gz FRPKASHZXCAIAF-DTORHVGOSA-N 0 0 185.267 1.137 50 0 ADAARN COCC(=O)NCc1ccccc1C 40162149 168149491 /nfs/dbraw/zinc/14/94/91/168149491.db2.gz NIMNDMCNHCMSKU-UHFFFAOYSA-N 0 0 193.246 1.258 50 0 ADAARN COCC(=O)NCc1ccc(F)cc1 326586 168149519 /nfs/dbraw/zinc/14/95/19/168149519.db2.gz GDVSAXILJSAQOC-UHFFFAOYSA-N 0 0 197.209 1.088 50 0 ADAARN COCC(=O)N[C@H](C)c1ccc(C)o1 58077936 168149565 /nfs/dbraw/zinc/14/95/65/168149565.db2.gz MGXFSYVAIVKNNV-MRVPVSSYSA-N 0 0 197.234 1.412 50 0 ADAARN COCC(=O)NCc1cccs1 40161109 168149588 /nfs/dbraw/zinc/14/95/88/168149588.db2.gz SRMUUUZHOCSYKZ-UHFFFAOYSA-N 0 0 185.248 1.011 50 0 ADAARN COCC(=O)NCCC1CCCC1 58380650 168149605 /nfs/dbraw/zinc/14/96/05/168149605.db2.gz AYMREPGWJSZYHR-UHFFFAOYSA-N 0 0 185.267 1.329 50 0 ADAARN COCC(=O)NC1CCCCC1 33019363 168149640 /nfs/dbraw/zinc/14/96/40/168149640.db2.gz QBKZONQSBJLMQJ-UHFFFAOYSA-N 0 0 171.240 1.082 50 0 ADAARN COCC(=O)N[C@@H](C)c1ccc(C)o1 58077941 168149659 /nfs/dbraw/zinc/14/96/59/168149659.db2.gz MGXFSYVAIVKNNV-QMMMGPOBSA-N 0 0 197.234 1.412 50 0 ADAARN COCC(=O)N[C@@H](C)c1cccs1 48325572 168149673 /nfs/dbraw/zinc/14/96/73/168149673.db2.gz YMYSNSVNEPZPHA-ZETCQYMHSA-N 0 0 199.275 1.572 50 0 ADAARN COCC(=O)Nc1ccc(C)cc1O 1017038 168149857 /nfs/dbraw/zinc/14/98/57/168149857.db2.gz SAEHNTBMOVFSSF-UHFFFAOYSA-N 0 0 195.218 1.286 50 0 ADAARN COCC(F)(F)F 2560087 168149872 /nfs/dbraw/zinc/14/98/72/168149872.db2.gz OHLVGBXMHDWRRX-UHFFFAOYSA-N 0 0 114.066 1.195 50 0 in-vitro ADAARN COCC(=O)c1ccc(F)cc1 34386098 168149885 /nfs/dbraw/zinc/14/98/85/168149885.db2.gz VFGAMJFLPBCOSX-UHFFFAOYSA-N 0 0 168.167 1.655 50 0 ADAARN COCC1(C(N)=S)CCC1 85390487 168149897 /nfs/dbraw/zinc/14/98/97/168149897.db2.gz KMJBWWKAFIWUDB-UHFFFAOYSA-N 0 0 159.254 1.089 50 0 ADAARN COCC(=O)Nc1cc(C)ccc1O 1017037 168149978 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168174229 /nfs/dbraw/zinc/17/42/29/168174229.db2.gz QRBVCAWHUSTDOT-UHFFFAOYSA-N 0 0 137.182 1.271 50 0 in-man ADAARN COCCc1ccc(OC)cc1 33606951 168174237 /nfs/dbraw/zinc/17/42/37/168174237.db2.gz VRHBKUJDGWQGPD-UHFFFAOYSA-N 0 0 166.220 1.884 50 0 ADAARN COCCc1ccncc1 15858171 168174239 /nfs/dbraw/zinc/17/42/39/168174239.db2.gz WTSSTOGVPWBQDG-UHFFFAOYSA-N 0 0 137.182 1.271 50 0 ADAARN COCC[C@H](O)C(C)C 42436402 168174356 /nfs/dbraw/zinc/17/43/56/168174356.db2.gz DKPHCKMCUOOYCS-ZETCQYMHSA-N 0 0 132.203 1.040 50 0 ADAARN COCCc1cccc(C)n1 1640037 168174398 /nfs/dbraw/zinc/17/43/98/168174398.db2.gz ZKQBRFRQZNYNQI-UHFFFAOYSA-N 0 0 151.209 1.579 50 0 in-vitro ADAARN COCCc1ccccc1O 71618566 168174431 /nfs/dbraw/zinc/17/44/31/168174431.db2.gz KLOHRGVQRCCZIF-UHFFFAOYSA-N 0 0 152.193 1.581 50 0 in-vitro ADAARN COCC[C@H](O)c1ccccc1 42436410 168174522 /nfs/dbraw/zinc/17/45/22/168174522.db2.gz RFQYNHNPWIIWRH-JTQLQIEISA-N 0 0 166.220 1.757 50 0 in-vitro ADAARN COCCc1ccc(CO)cc1 70187380 168174559 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52068795 168175062 /nfs/dbraw/zinc/17/50/62/168175062.db2.gz DQSUQUZGDHWEKX-UHFFFAOYSA-N 0 0 180.203 1.394 50 0 ADAARN COCCc1ccc(O)c(C(C)=O)c1 49826955 168175348 /nfs/dbraw/zinc/17/53/48/168175348.db2.gz PKOIGOKZVZSFTF-UHFFFAOYSA-N 0 0 194.230 1.784 50 0 ADAARN COCC[C@H](O)C(C)(C)C 52231768 168175470 /nfs/dbraw/zinc/17/54/70/168175470.db2.gz NRNDHUQEQIUWIU-ZETCQYMHSA-N 0 0 146.230 1.430 50 0 in-vitro ADAARN COCC[C@H]1CCCC1=O 39474544 168175539 /nfs/dbraw/zinc/17/55/39/168175539.db2.gz MXNHBXYFTYEVDJ-SSDOTTSWSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN COCCc1ccc(O)cc1 2566176 168175723 /nfs/dbraw/zinc/17/57/23/168175723.db2.gz FAYGEALAEQKPDI-UHFFFAOYSA-N 0 0 152.193 1.581 50 0 in-vitro ADAARN COCC[C@](C)(O)C(F)(F)F 45045073 168175779 /nfs/dbraw/zinc/17/57/79/168175779.db2.gz XRKHOTDQNSSCMK-YFKPBYRVSA-N 0 0 172.146 1.336 50 0 in-vitro ADAARN COCCn1ncc2ccc(N)cc21 11757160 168176033 /nfs/dbraw/zinc/17/60/33/168176033.db2.gz QELFMFBHJLYFOS-UHFFFAOYSA-N 0 0 191.234 1.265 50 0 in-vitro ADAARN 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ADAARN COCCn1c(C)nc2ccccc21 11535660 168177360 /nfs/dbraw/zinc/17/73/60/168177360.db2.gz AXTAZNRLRJLLLE-UHFFFAOYSA-N 0 0 190.246 1.991 50 0 ADAARN COCCn1c(C)cc(C=O)c1C 2597283 168177376 /nfs/dbraw/zinc/17/73/76/168177376.db2.gz PLAMSNVDPRMJRI-UHFFFAOYSA-N 0 0 181.235 1.564 50 0 in-vitro ADAARN COCCc1nsc(Cl)n1 47218936 168177575 /nfs/dbraw/zinc/17/75/75/168177575.db2.gz MKAOOWRIYBWSMA-UHFFFAOYSA-N 0 0 178.644 1.380 50 0 in-vitro ADAARN COCCn1c(C)c(C)c(C=O)c1C 22122323 168177693 /nfs/dbraw/zinc/17/76/93/168177693.db2.gz HCNRRFUOIKGTLH-UHFFFAOYSA-N 0 0 195.262 1.872 50 0 ADAARN COCCc1nc2cc(N)ccc2o1 53731399 168177716 /nfs/dbraw/zinc/17/77/16/168177716.db2.gz JFQLYTZOVBBXDT-UHFFFAOYSA-N 0 0 192.218 1.599 50 0 in-vitro ADAARN COCCn1nc(C)c(C(C)=O)c1C 54715969 168177731 /nfs/dbraw/zinc/17/77/31/168177731.db2.gz GMRIBPHVOLHNPC-UHFFFAOYSA-N 0 0 196.250 1.349 50 0 ADAARN COCCc1ncc(C=O)s1 42436671 168177819 /nfs/dbraw/zinc/17/78/19/168177819.db2.gz IRFCUKUJUQVMCI-UHFFFAOYSA-N 0 0 171.221 1.145 50 0 in-vitro ADAARN COCCn1c(C)cc(C(C)=O)c1C 9246046 168177826 /nfs/dbraw/zinc/17/78/26/168177826.db2.gz VRVXRXLNLUSMOY-UHFFFAOYSA-N 0 0 195.262 1.954 50 0 ADAARN COCCn1cccc1 34370747 168177840 /nfs/dbraw/zinc/17/78/40/168177840.db2.gz GMNWRVUSDMVDFZ-UHFFFAOYSA-N 0 0 125.171 1.135 50 0 ADAARN COCCn1ccc2ccc(N)cc21 37222323 168177841 /nfs/dbraw/zinc/17/78/41/168177841.db2.gz XGEXVGIHPYZFCX-UHFFFAOYSA-N 0 0 190.246 1.870 50 0 in-vitro ADAARN COCOc1cccc(C=O)c1 2525326 168178019 /nfs/dbraw/zinc/17/80/19/168178019.db2.gz JAFJNSQISURLCX-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 ADAARN COCOc1ccc([C@H](C)O)cc1 3075570 168178257 /nfs/dbraw/zinc/17/82/57/168178257.db2.gz SAXJOTWJUJLPTD-QMMMGPOBSA-N 0 0 182.219 1.723 50 0 ADAARN COCOc1ccc2c(N)n[nH]c2c1 35287412 168178294 /nfs/dbraw/zinc/17/82/94/168178294.db2.gz CCEZDCVACZZSSU-UHFFFAOYSA-N 0 0 193.206 1.128 50 0 in-vitro ADAARN COCOc1ccccc1N 39406525 168178306 /nfs/dbraw/zinc/17/83/06/168178306.db2.gz LYGCQZLDQUCOIJ-UHFFFAOYSA-N 0 0 153.181 1.252 50 0 ADAARN COCOc1cccc(O)c1F 261493564 168178384 /nfs/dbraw/zinc/17/83/84/168178384.db2.gz DPRLPCJYYHYRRH-UHFFFAOYSA-N 0 0 172.155 1.514 50 0 ADAARN COCOc1ccccc1O 38665316 168178395 /nfs/dbraw/zinc/17/83/95/168178395.db2.gz PWPUFEWBHCVGED-UHFFFAOYSA-N 0 0 154.165 1.375 50 0 ADAARN COCOc1ccc(F)c(O)c1 261494047 168178409 /nfs/dbraw/zinc/17/84/09/168178409.db2.gz ONVGHZHVTVJIRU-UHFFFAOYSA-N 0 0 172.155 1.514 50 0 ADAARN COCOc1cc(F)ccc1F 16159539 168178414 /nfs/dbraw/zinc/17/84/14/168178414.db2.gz PVPJQNWLCJWHGU-UHFFFAOYSA-N 0 0 174.146 1.948 50 0 ADAARN COCOc1cc(C=O)ccc1OC 32299167 168178501 /nfs/dbraw/zinc/17/85/01/168178501.db2.gz XALCXORBYJTCRY-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 ADAARN COCOc1ccc(C=O)cc1 1695419 168178595 /nfs/dbraw/zinc/17/85/95/168178595.db2.gz BVFFOAHQDACPFD-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 ADAARN COCOc1ccccc1C(C)=O 38434263 168178628 /nfs/dbraw/zinc/17/86/28/168178628.db2.gz VEAMKXDYEKNHCF-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN COCO[C@@H]1CCC[C@]12C=CCO2 39168652 168178665 /nfs/dbraw/zinc/17/86/65/168178665.db2.gz OBBCTUMPHVTRKC-ZJUUUORDSA-N 0 0 184.235 1.485 50 0 ADAARN COCOc1ccc(OC)cc1C=O 82164284 168178703 /nfs/dbraw/zinc/17/87/03/168178703.db2.gz WSMHWPOBGUNBJR-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 ADAARN COCOc1ccc(C(C)=O)cc1 3080692 168178784 /nfs/dbraw/zinc/17/87/84/168178784.db2.gz COTFBXSDYIBTBH-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 ADAARN COCO[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C 43763728 168178798 /nfs/dbraw/zinc/17/87/98/168178798.db2.gz KBXOJFIUQIEUIE-QXFUBDJGSA-N 0 0 198.262 1.611 50 0 ADAARN COCOc1ccccc1C=O 62718202 168178813 /nfs/dbraw/zinc/17/88/13/168178813.db2.gz JNGQZZUZGAWLRX-UHFFFAOYSA-N 0 0 166.176 1.482 50 0 ADAARN COCOc1ccc(O)cc1 34454136 168178818 /nfs/dbraw/zinc/17/88/18/168178818.db2.gz QVSWUTFRSIEPTP-UHFFFAOYSA-N 0 0 154.165 1.375 50 0 ADAARN COCOCc1cccc(O)c1 261493872 168178828 /nfs/dbraw/zinc/17/88/28/168178828.db2.gz LCHKVYUOYXMVRM-UHFFFAOYSA-N 0 0 168.192 1.513 50 0 ADAARN COCOc1cccc(F)c1 78676035 168178945 /nfs/dbraw/zinc/17/89/45/168178945.db2.gz BONILZBKXXVYOT-UHFFFAOYSA-N 0 0 156.156 1.808 50 0 in-vitro ADAARN COCOc1cccc(N)c1 34069011 168178998 /nfs/dbraw/zinc/17/89/98/168178998.db2.gz LYUGTXVKEWULGQ-UHFFFAOYSA-N 0 0 153.181 1.252 50 0 in-vitro ADAARN COCOc1ccc(F)c(F)c1 98175158 168179112 /nfs/dbraw/zinc/17/91/12/168179112.db2.gz COONSELKYZNNQC-UHFFFAOYSA-N 0 0 174.146 1.948 50 0 in-vitro ADAARN COCOc1ccc(F)cc1F 38949685 168179129 /nfs/dbraw/zinc/17/91/29/168179129.db2.gz JEHWOBZMWXUJLJ-UHFFFAOYSA-N 0 0 174.146 1.948 50 0 ADAARN COCOc1ccc(F)cc1 34617761 168179149 /nfs/dbraw/zinc/17/91/49/168179149.db2.gz GUGSYPGBTRALAN-UHFFFAOYSA-N 0 0 156.156 1.808 50 0 ADAARN COCO[C@@H]1C(=O)CC[C@@H]2[C@H]1C2(C)C 71786894 168179186 /nfs/dbraw/zinc/17/91/86/168179186.db2.gz ZUPKPQBJYMWJQY-SZEHBUNVSA-N 0 0 198.262 1.611 50 0 ADAARN COCOc1cc(OC)ccc1C=O 1863565 168179191 /nfs/dbraw/zinc/17/91/91/168179191.db2.gz JJCXYLBDGWBBBP-UHFFFAOYSA-N 0 0 196.202 1.490 50 0 ADAARN COCOc1ccc(Cl)nc1 86336129 168179282 /nfs/dbraw/zinc/17/92/82/168179282.db2.gz MJZSYWVNPVRPDY-UHFFFAOYSA-N 0 0 173.599 1.718 50 0 in-vitro ADAARN COCOc1ccc([C@@H](C)O)cc1 3075571 168179390 /nfs/dbraw/zinc/17/93/90/168179390.db2.gz SAXJOTWJUJLPTD-MRVPVSSYSA-N 0 0 182.219 1.723 50 0 ADAARN COCOc1ccccc1 3163258 168179461 /nfs/dbraw/zinc/17/94/61/168179461.db2.gz DDAHODSRFCRULG-UHFFFAOYSA-N 0 0 138.166 1.669 50 0 ADAARN COCO[C@@H]1CCC[C@@]12C=CCO2 43763186 168179502 /nfs/dbraw/zinc/17/95/02/168179502.db2.gz OBBCTUMPHVTRKC-NXEZZACHSA-N 0 0 184.235 1.485 50 0 ADAARN COCOc1cccc(O)c1 59215464 168179503 /nfs/dbraw/zinc/17/95/03/168179503.db2.gz VTXUKOKMVNMHJX-UHFFFAOYSA-N 0 0 154.165 1.375 50 0 ADAARN COCOc1ccc2c(c1O)OCO2 90556416 168179535 /nfs/dbraw/zinc/17/95/35/168179535.db2.gz KIFYUFCRILBWEB-UHFFFAOYSA-N 0 0 198.174 1.104 50 0 in-vitro ADAARN COCOc1cccnc1Cl 83748962 168179667 /nfs/dbraw/zinc/17/96/67/168179667.db2.gz KXLDXKULFBUWIT-UHFFFAOYSA-N 0 0 173.599 1.718 50 0 ADAARN COCO[C@@H]1C[C@H]2[C@@H](CC1=O)C2(C)C 43763729 168179682 /nfs/dbraw/zinc/17/96/82/168179682.db2.gz KBXOJFIUQIEUIE-KHQFGBGNSA-N 0 0 198.262 1.611 50 0 ADAARN COC[C@@H](C)NCC(F)(F)F 20041761 168180070 /nfs/dbraw/zinc/18/00/70/168180070.db2.gz SUBHWUOLNDFWJV-RXMQYKEDSA-N 0 0 171.162 1.173 50 0 ADAARN COC[C@@H](C)NC(=O)c1cccs1 30969 168180262 /nfs/dbraw/zinc/18/02/62/168180262.db2.gz RHFAKHANUQCPEM-SSDOTTSWSA-N 0 0 199.275 1.513 50 0 ADAARN COC[C@@H](C)NC(=O)OC(C)(C)C 39091107 168180736 /nfs/dbraw/zinc/18/07/36/168180736.db2.gz KRGZQPBXNUSHSW-SSDOTTSWSA-N 0 0 189.255 1.546 50 0 in-vitro ADAARN COC[C@@H](C)NC(=O)c1ccco1 31644 168181163 /nfs/dbraw/zinc/18/11/63/168181163.db2.gz PLZSPXAPQAZMSQ-SSDOTTSWSA-N 0 0 183.207 1.044 50 0 ADAARN COC[C@@H](C)NC(=O)c1ccoc1C 39984897 168181830 /nfs/dbraw/zinc/18/18/30/168181830.db2.gz XYNJGIDDZOAQOZ-SSDOTTSWSA-N 0 0 197.234 1.353 50 0 ADAARN COC[C@@H](O)CC(C)C 49672180 168182278 /nfs/dbraw/zinc/18/22/78/168182278.db2.gz PUBJOYLZVVHMIK-ZETCQYMHSA-N 0 0 132.203 1.040 50 0 in-vitro ADAARN COC[C@@H](C)Nc1ccccc1CO 53174405 168182323 /nfs/dbraw/zinc/18/23/23/168182323.db2.gz FOKGLHJMCPNILX-SECBINFHSA-N 0 0 195.262 1.626 50 0 ADAARN COC[C@@H](C)n1cccc1 2637990 168182364 /nfs/dbraw/zinc/18/23/64/168182364.db2.gz VSWHCGUKHPUWGJ-MRVPVSSYSA-N 0 0 139.198 1.696 50 0 ADAARN COC[C@@H](C)O[C@H](C)COC 2557998 168182420 /nfs/dbraw/zinc/18/24/20/168182420.db2.gz FWZJTQPVXZIABW-HTQZYQBOSA-N 0 0 162.229 1.073 50 0 in-vitro ADAARN COC[C@@H](C)Oc1ccccc1N 6678008 168182427 /nfs/dbraw/zinc/18/24/27/168182427.db2.gz XIIXMTNZIBWBAC-MRVPVSSYSA-N 0 0 181.235 1.683 50 0 in-vitro ADAARN COC[C@@H](C)OC[C@H](C)OC 34301107 168182816 /nfs/dbraw/zinc/18/28/16/168182816.db2.gz OQUIHNRSFOIOFU-JGVFFNPUSA-N 0 0 162.229 1.073 50 0 ADAARN COC[C@@H](C)Nc1cccnc1C 85712236 168183094 /nfs/dbraw/zinc/18/30/94/168183094.db2.gz CHQJUWARSDFVMS-MRVPVSSYSA-N 0 0 180.251 1.837 50 0 ADAARN COC[C@@H](C)Nc1ccccc1N 20382441 168183256 /nfs/dbraw/zinc/18/32/56/168183256.db2.gz ZRHGRGRWUGSKGJ-MRVPVSSYSA-N 0 0 180.251 1.716 50 0 in-vitro ADAARN COC[C@@H](O)CNc1ccccc1 285867 168183592 /nfs/dbraw/zinc/18/35/92/168183592.db2.gz HOTSFPXUILMJMT-JTQLQIEISA-N 0 0 181.235 1.106 50 0 ADAARN COC[C@@H](O)CNc1ccc(C)cc1 792393 168183602 /nfs/dbraw/zinc/18/36/02/168183602.db2.gz VXWJYUZOLMIQAL-NSHDSACASA-N 0 0 195.262 1.414 50 0 ADAARN COC[C@@H](C)Nc1cccc(F)n1 40711889 168183889 /nfs/dbraw/zinc/18/38/89/168183889.db2.gz GJJRJUHJILFWPO-SSDOTTSWSA-N 0 0 184.214 1.668 50 0 ADAARN COC[C@@H](C)OC[C@@H](C)OC 34301105 168183901 /nfs/dbraw/zinc/18/39/01/168183901.db2.gz OQUIHNRSFOIOFU-HTQZYQBOSA-N 0 0 162.229 1.073 50 0 ADAARN COC[C@@H]1CCCC1=O 86527531 168184556 /nfs/dbraw/zinc/18/45/56/168184556.db2.gz FKCLMQUCTCXGAI-LURJTMIESA-N 0 0 128.171 1.002 50 0 ADAARN COC[C@@H]1CCCC(=O)C1 86528204 168184722 /nfs/dbraw/zinc/18/47/22/168184722.db2.gz UIYAJJMUQNKTLI-SSDOTTSWSA-N 0 0 142.198 1.392 50 0 ADAARN COC[C@@](C)(O)c1ccccc1 53173327 168185284 /nfs/dbraw/zinc/18/52/84/168185284.db2.gz HCJQMIPDMWDJJA-SNVBAGLBSA-N 0 0 166.220 1.541 50 0 in-vitro ADAARN COC[C@@](O)(C(F)F)C1CC1 87687285 168185331 /nfs/dbraw/zinc/18/53/31/168185331.db2.gz YIWCOLHFUKTCPP-ZETCQYMHSA-N 0 0 166.167 1.039 50 0 in-vitro ADAARN COC[C@@H]1COc2ccc(N)cc2O1 63772521 168185391 /nfs/dbraw/zinc/18/53/91/168185391.db2.gz QCOLATNYTVJQEY-MRVPVSSYSA-N 0 0 195.218 1.055 50 0 in-vitro ADAARN COC[C@H](C)NC(=O)c1ccoc1C 39984896 168187227 /nfs/dbraw/zinc/18/72/27/168187227.db2.gz XYNJGIDDZOAQOZ-ZETCQYMHSA-N 0 0 197.234 1.353 50 0 ADAARN COC[C@H](C)NC(=O)OC(C)(C)C 39091106 168187276 /nfs/dbraw/zinc/18/72/76/168187276.db2.gz KRGZQPBXNUSHSW-ZETCQYMHSA-N 0 0 189.255 1.546 50 0 in-vitro ADAARN COC[C@H](C)NC(=O)c1cccs1 30968 168188226 /nfs/dbraw/zinc/18/82/26/168188226.db2.gz RHFAKHANUQCPEM-ZETCQYMHSA-N 0 0 199.275 1.513 50 0 ADAARN COC[C@H](C)NC(=O)c1ccco1 5022336 168188746 /nfs/dbraw/zinc/18/87/46/168188746.db2.gz PLZSPXAPQAZMSQ-ZETCQYMHSA-N 0 0 183.207 1.044 50 0 ADAARN COC[C@H](C)Oc1ccccc1N 6678006 168189396 /nfs/dbraw/zinc/18/93/96/168189396.db2.gz XIIXMTNZIBWBAC-QMMMGPOBSA-N 0 0 181.235 1.683 50 0 in-vitro ADAARN COC[C@H](C)OC[C@@H](C)OC 34301104 168189465 /nfs/dbraw/zinc/18/94/65/168189465.db2.gz OQUIHNRSFOIOFU-SFYZADRCSA-N 0 0 162.229 1.073 50 0 ADAARN COC[C@H](C)OC[C@H](C)OC 34301106 168189474 /nfs/dbraw/zinc/18/94/74/168189474.db2.gz OQUIHNRSFOIOFU-YUMQZZPRSA-N 0 0 162.229 1.073 50 0 ADAARN COC[C@H](C)n1cccc1 2637989 168189531 /nfs/dbraw/zinc/18/95/31/168189531.db2.gz VSWHCGUKHPUWGJ-QMMMGPOBSA-N 0 0 139.198 1.696 50 0 ADAARN COC[C@H](C)Nc1cccnc1C 85712234 168189671 /nfs/dbraw/zinc/18/96/71/168189671.db2.gz CHQJUWARSDFVMS-QMMMGPOBSA-N 0 0 180.251 1.837 50 0 ADAARN COC[C@H](C)NCC(F)(F)F 20041764 168189902 /nfs/dbraw/zinc/18/99/02/168189902.db2.gz SUBHWUOLNDFWJV-YFKPBYRVSA-N 0 0 171.162 1.173 50 0 ADAARN COC[C@H](C)O[C@@H](C)COC 34211728 168190066 /nfs/dbraw/zinc/19/00/66/168190066.db2.gz FWZJTQPVXZIABW-YUMQZZPRSA-N 0 0 162.229 1.073 50 0 in-vitro ADAARN COC[C@H](C)Nc1ccccc1CO 53174404 168190101 /nfs/dbraw/zinc/19/01/01/168190101.db2.gz FOKGLHJMCPNILX-VIFPVBQESA-N 0 0 195.262 1.626 50 0 ADAARN COC[C@H](C)Nc1ccccc1N 20382445 168190181 /nfs/dbraw/zinc/19/01/81/168190181.db2.gz ZRHGRGRWUGSKGJ-QMMMGPOBSA-N 0 0 180.251 1.716 50 0 in-vitro ADAARN COC[C@H](C)Nc1cccc(F)n1 40711887 168190264 /nfs/dbraw/zinc/19/02/64/168190264.db2.gz GJJRJUHJILFWPO-ZETCQYMHSA-N 0 0 184.214 1.668 50 0 ADAARN COC[C@H](C)O[C@H](C)COC 34211729 168190431 /nfs/dbraw/zinc/19/04/31/168190431.db2.gz FWZJTQPVXZIABW-OCAPTIKFSA-N 0 0 162.229 1.073 50 0 in-vitro ADAARN COC[C@H](O)CC(C)C 49672181 168190843 /nfs/dbraw/zinc/19/08/43/168190843.db2.gz PUBJOYLZVVHMIK-SSDOTTSWSA-N 0 0 132.203 1.040 50 0 in-vitro ADAARN COC[C@H](O)CNc1ccc(C)cc1 792394 168191488 /nfs/dbraw/zinc/19/14/88/168191488.db2.gz VXWJYUZOLMIQAL-LLVKDONJSA-N 0 0 195.262 1.414 50 0 ADAARN COC[C@H](O)CNc1ccccc1 285864 168191787 /nfs/dbraw/zinc/19/17/87/168191787.db2.gz HOTSFPXUILMJMT-SNVBAGLBSA-N 0 0 181.235 1.106 50 0 ADAARN COC[C@H]1CCCC(=O)C1 86528206 168191892 /nfs/dbraw/zinc/19/18/92/168191892.db2.gz UIYAJJMUQNKTLI-ZETCQYMHSA-N 0 0 142.198 1.392 50 0 ADAARN COC[C@H]1CCCC1=O 86527533 168191961 /nfs/dbraw/zinc/19/19/61/168191961.db2.gz FKCLMQUCTCXGAI-ZCFIWIBFSA-N 0 0 128.171 1.002 50 0 ADAARN COCc1cc(=O)[nH]c(C(C)C)n1 8468752 168192299 /nfs/dbraw/zinc/19/22/99/168192299.db2.gz AKSJYXATJHTXMO-UHFFFAOYSA-N 0 0 182.223 1.040 50 0 ADAARN COC[C@]1(O)[C@@H](C)CCC[C@H]1C 261507299 168192511 /nfs/dbraw/zinc/19/25/11/168192511.db2.gz HFKWDFSCAUIPRW-ILWJIGKKSA-N 0 0 172.268 1.820 50 0 ADAARN COCc1c(C)noc1C 1383222 168192724 /nfs/dbraw/zinc/19/27/24/168192724.db2.gz FKAPBBUQCHSTCI-UHFFFAOYSA-N 0 0 141.170 1.438 50 0 ADAARN COC[Si](C)(C)C 169876102 168192883 /nfs/dbraw/zinc/19/28/83/168192883.db2.gz PPNQXAYCPNTVHH-UHFFFAOYSA-N 0 0 118.252 1.510 50 0 ADAARN COC[C@H]1COc2ccc(N)cc2O1 63772522 168193203 /nfs/dbraw/zinc/19/32/03/168193203.db2.gz QCOLATNYTVJQEY-QMMMGPOBSA-N 0 0 195.218 1.055 50 0 in-vitro ADAARN COC[C@](C)(O)c1ccccc1 53173328 168193442 /nfs/dbraw/zinc/19/34/42/168193442.db2.gz HCJQMIPDMWDJJA-JTQLQIEISA-N 0 0 166.220 1.541 50 0 in-vitro ADAARN COCc1cc(C=O)ccc1OC 96513 168193546 /nfs/dbraw/zinc/19/35/46/168193546.db2.gz SSPSDHKFVVPEOE-UHFFFAOYSA-N 0 0 180.203 1.654 50 0 in-vitro ADAARN COC[C@](O)(C(F)F)C1CC1 87687284 168193800 /nfs/dbraw/zinc/19/38/00/168193800.db2.gz YIWCOLHFUKTCPP-SSDOTTSWSA-N 0 0 166.167 1.039 50 0 in-vitro ADAARN COCc1ccc(C(=O)OC)cc1 26516029 168194084 /nfs/dbraw/zinc/19/40/84/168194084.db2.gz SSICQFZFHOPSCI-UHFFFAOYSA-N 0 0 180.203 1.620 50 0 in-vitro ADAARN COCc1ccc(O)cc1 394208 168194101 /nfs/dbraw/zinc/19/41/01/168194101.db2.gz AHXXIALEMINDAW-UHFFFAOYSA-N 0 0 138.166 1.539 50 0 biogenic,in-vitro ADAARN COCc1cc(N)cc(C(=O)OC)c1 62350346 168194115 /nfs/dbraw/zinc/19/41/15/168194115.db2.gz LFUDJHBUCYLGTC-UHFFFAOYSA-N 0 0 195.218 1.202 50 0 in-vitro ADAARN COCc1ccc(OC)c(C=O)c1 6677890 168194116 /nfs/dbraw/zinc/19/41/16/168194116.db2.gz RASYJFLRBZVXKN-UHFFFAOYSA-N 0 0 180.203 1.654 50 0 ADAARN COCc1ccc(Cl)nn1 72194551 168194128 /nfs/dbraw/zinc/19/41/28/168194128.db2.gz PFWSQYLUWCKZJR-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 in-vitro ADAARN COCc1ccc(C(=O)N(C)C)cc1 32676032 168194245 /nfs/dbraw/zinc/19/42/45/168194245.db2.gz WTJAJTBUPQZAAY-UHFFFAOYSA-N 0 0 193.246 1.535 50 0 ADAARN COCc1ccc(Cl)nc1 19385596 168194253 /nfs/dbraw/zinc/19/42/53/168194253.db2.gz VVRPVKDXGLLBDP-UHFFFAOYSA-N 0 0 157.600 1.881 50 0 in-vitro ADAARN COCc1cccc(NC(C)=O)n1 96190845 168194268 /nfs/dbraw/zinc/19/42/68/168194268.db2.gz GGNJQRAYVHEECJ-UHFFFAOYSA-N 0 0 180.207 1.186 50 0 ADAARN COCc1cccc(N)c1C 34369530 168194280 /nfs/dbraw/zinc/19/42/80/168194280.db2.gz UBPOEWHLSICXAF-UHFFFAOYSA-N 0 0 151.209 1.724 50 0 in-vitro ADAARN COCc1ccccn1 393924 168194304 /nfs/dbraw/zinc/19/43/04/168194304.db2.gz QDTSINVSGKAPBV-UHFFFAOYSA-N 0 0 123.155 1.228 50 0 in-vitro ADAARN COCc1cccc(COC)c1 33952435 168194339 /nfs/dbraw/zinc/19/43/39/168194339.db2.gz BPJINPBZQICULW-UHFFFAOYSA-N 0 0 166.220 1.979 50 0 ADAARN COCc1ccc(COC)cc1 1723264 168194402 /nfs/dbraw/zinc/19/44/02/168194402.db2.gz DAJPMKAQEUGECW-UHFFFAOYSA-N 0 0 166.220 1.979 50 0 ADAARN COCc1cccc(N)c1 19398609 168194489 /nfs/dbraw/zinc/19/44/89/168194489.db2.gz IRMGVBTVFRYBGN-UHFFFAOYSA-N 0 0 137.182 1.415 50 0 in-vitro ADAARN COCc1ccc(C=O)cc1 34370932 168194504 /nfs/dbraw/zinc/19/45/04/168194504.db2.gz LHKUVIRLOYVRHW-UHFFFAOYSA-N 0 0 150.177 1.646 50 0 in-vitro ADAARN COCc1ccccc1N 13346815 168194508 /nfs/dbraw/zinc/19/45/08/168194508.db2.gz ZHERWZMAGGWSIX-UHFFFAOYSA-N 0 0 137.182 1.415 50 0 in-vitro ADAARN COCc1ccccc1 1586379 168194518 /nfs/dbraw/zinc/19/45/18/168194518.db2.gz GQKZBCPTCWJTAS-UHFFFAOYSA-N 0 0 122.167 1.833 50 0 biogenic,in-vitro ADAARN COCc1ccccc1C(=O)N(C)C 65539689 168194535 /nfs/dbraw/zinc/19/45/35/168194535.db2.gz UHCZPCIYJRPWSK-UHFFFAOYSA-N 0 0 193.246 1.535 50 0 ADAARN COCc1ccccc1O 5997970 168194554 /nfs/dbraw/zinc/19/45/54/168194554.db2.gz SSICPQZWCDZSQA-UHFFFAOYSA-N 0 0 138.166 1.539 50 0 in-vitro ADAARN COCc1cccc(O)c1 34224441 168194576 /nfs/dbraw/zinc/19/45/76/168194576.db2.gz AAVSHQOVBKPECT-UHFFFAOYSA-N 0 0 138.166 1.539 50 0 in-vitro ADAARN COCc1ccc(C=O)o1 1995110 168194644 /nfs/dbraw/zinc/19/46/44/168194644.db2.gz ASHVULSQMDWKFO-UHFFFAOYSA-N 0 0 140.138 1.239 50 0 biogenic,in-vitro ADAARN COCc1csc(C=O)c1 16943352 168194700 /nfs/dbraw/zinc/19/47/00/168194700.db2.gz RVFSBPHAVDOOBN-UHFFFAOYSA-N 0 0 156.206 1.707 50 0 in-vitro ADAARN COCc1csc(CO)c1 113466729 168194714 /nfs/dbraw/zinc/19/47/14/168194714.db2.gz BWVLJXXZIINPCY-UHFFFAOYSA-N 0 0 158.222 1.387 50 0 ADAARN COCc1ccc(C(=O)OC)o1 6229069 168194809 /nfs/dbraw/zinc/19/48/09/168194809.db2.gz GXYHQVZORYVUOP-UHFFFAOYSA-N 0 0 170.164 1.213 50 0 biogenic ADAARN COCc1cccc(C)n1 393733 168194897 /nfs/dbraw/zinc/19/48/97/168194897.db2.gz TZXCNVCUQLKGGQ-UHFFFAOYSA-N 0 0 137.182 1.536 50 0 in-vitro ADAARN COCc1ccc(N)cc1F 82864863 168194907 /nfs/dbraw/zinc/19/49/07/168194907.db2.gz OYZKNJOROHCCOM-UHFFFAOYSA-N 0 0 155.172 1.554 50 0 ADAARN COCc1cccc(C=O)c1 39189992 168194910 /nfs/dbraw/zinc/19/49/10/168194910.db2.gz BQWQTLKHBHLJAQ-UHFFFAOYSA-N 0 0 150.177 1.646 50 0 in-vitro ADAARN COCc1cc(N)ccc1OC 36722271 168195010 /nfs/dbraw/zinc/19/50/10/168195010.db2.gz BSBHLNQINVRSTD-UHFFFAOYSA-N 0 0 167.208 1.424 50 0 in-vitro ADAARN COCc1csc(C)n1 5943281 168195021 /nfs/dbraw/zinc/19/50/21/168195021.db2.gz FCYNHRFLXBYSAQ-UHFFFAOYSA-N 0 0 143.211 1.598 50 0 ADAARN COCc1cccc(C(=O)N(C)C)c1 12926249 168195023 /nfs/dbraw/zinc/19/50/23/168195023.db2.gz URLWKHYHOBHUCL-UHFFFAOYSA-N 0 0 193.246 1.535 50 0 ADAARN COCc1cccc(CO)c1 38844716 168195033 /nfs/dbraw/zinc/19/50/33/168195033.db2.gz LCRNBZWULOCFRL-UHFFFAOYSA-N 0 0 152.193 1.325 50 0 in-vitro ADAARN COCc1cc(O)ccc1N 34745095 168195039 /nfs/dbraw/zinc/19/50/39/168195039.db2.gz LDTFNMXEYANGJI-UHFFFAOYSA-N 0 0 153.181 1.121 50 0 ADAARN COCc1cccc(C=O)n1 20441860 168195050 /nfs/dbraw/zinc/19/50/50/168195050.db2.gz YVXLNKNAMXTHMJ-UHFFFAOYSA-N 0 0 151.165 1.041 50 0 ADAARN COCc1coc2ccccc2c1=O 71773393 168195061 /nfs/dbraw/zinc/19/50/61/168195061.db2.gz DAJZFZZPUBVFQA-UHFFFAOYSA-N 0 0 190.198 1.939 50 0 ADAARN COCc1cc(Cl)nc(Cl)n1 72194563 168195075 /nfs/dbraw/zinc/19/50/75/168195075.db2.gz HOMJLIICWASYKP-UHFFFAOYSA-N 0 0 193.033 1.930 50 0 ADAARN COCc1ccccc1NC(N)=S 49509595 168195098 /nfs/dbraw/zinc/19/50/98/168195098.db2.gz ZALVYHAMQBOMEV-UHFFFAOYSA-N 0 0 196.275 1.489 50 0 ADAARN COCc1ccc(C=O)s1 13425400 168195099 /nfs/dbraw/zinc/19/50/99/168195099.db2.gz YBOOAUIRQWEHET-UHFFFAOYSA-N 0 0 156.206 1.707 50 0 in-vitro ADAARN COCc1ccnc(Cl)n1 72190643 168195125 /nfs/dbraw/zinc/19/51/25/168195125.db2.gz LKOWHMGUHBHEDI-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 ADAARN COCc1cccc(C(=O)OC)c1 9280671 168195174 /nfs/dbraw/zinc/19/51/74/168195174.db2.gz QKBHEZBYHDVOTM-UHFFFAOYSA-N 0 0 180.203 1.620 50 0 in-vitro ADAARN COCc1ccc(OC)cc1 4783217 168195180 /nfs/dbraw/zinc/19/51/80/168195180.db2.gz RSOYRXBYZFBWFS-UHFFFAOYSA-N 0 0 152.193 1.842 50 0 ADAARN COCc1cc(Cl)nc(C)n1 45956037 168195198 /nfs/dbraw/zinc/19/51/98/168195198.db2.gz QLPMACVIRPWEKZ-UHFFFAOYSA-N 0 0 172.615 1.585 50 0 in-vitro ADAARN COCc1cc(Cl)ncn1 34267504 168195205 /nfs/dbraw/zinc/19/52/05/168195205.db2.gz QOOQUMTZWQEHTR-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 in-vitro ADAARN COCc1ccnc(Cl)c1 52721930 168195250 /nfs/dbraw/zinc/19/52/50/168195250.db2.gz SOCKWBQOABZEAT-UHFFFAOYSA-N 0 0 157.600 1.881 50 0 in-vitro ADAARN COCc1ccc(OC)c(N)c1 20557455 168195268 /nfs/dbraw/zinc/19/52/68/168195268.db2.gz XWEKCSOVTKJOEA-UHFFFAOYSA-N 0 0 167.208 1.424 50 0 ADAARN COCc1cc(F)ccc1N 35308677 168195385 /nfs/dbraw/zinc/19/53/85/168195385.db2.gz CWHHPBHOEODQCR-UHFFFAOYSA-N 0 0 155.172 1.554 50 0 in-vitro ADAARN COCc1ccccc1CO 34122840 168195392 /nfs/dbraw/zinc/19/53/92/168195392.db2.gz GYPVNVDWCITVPO-UHFFFAOYSA-N 0 0 152.193 1.325 50 0 in-vitro ADAARN COCc1cnc(C=O)s1 39063043 168195399 /nfs/dbraw/zinc/19/53/99/168195399.db2.gz MROOUGKBDMDJTA-UHFFFAOYSA-N 0 0 157.194 1.102 50 0 in-vitro ADAARN COCc1ccc(CO)cc1 34300492 168195402 /nfs/dbraw/zinc/19/54/02/168195402.db2.gz XEAWKKKDACPXKB-UHFFFAOYSA-N 0 0 152.193 1.325 50 0 in-vitro ADAARN COCc1ccc(CC(=O)OC)cc1 36532857 168195441 /nfs/dbraw/zinc/19/54/41/168195441.db2.gz PICKHCWVNHPTSX-UHFFFAOYSA-N 0 0 194.230 1.549 50 0 in-vitro ADAARN COCc1nc([C@H]2CCCCN2)no1 19686270 168195901 /nfs/dbraw/zinc/19/59/01/168195901.db2.gz KFGABRNEBXWUNS-SSDOTTSWSA-N 0 0 197.238 1.031 50 0 ADAARN COCc1nc(Cl)cc(OC)n1 58047733 168195930 /nfs/dbraw/zinc/19/59/30/168195930.db2.gz PJDDSABKCQXOGC-UHFFFAOYSA-N 0 0 188.614 1.285 50 0 in-vitro ADAARN COCc1nc([C@@H]2CCCCN2)no1 19686268 168195940 /nfs/dbraw/zinc/19/59/40/168195940.db2.gz KFGABRNEBXWUNS-ZETCQYMHSA-N 0 0 197.238 1.031 50 0 ADAARN COCc1nccnc1Cl 72194576 168196148 /nfs/dbraw/zinc/19/61/48/168196148.db2.gz JSCQJSFWVLOADO-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 ADAARN COCc1nccc(Cl)n1 34267453 168196194 /nfs/dbraw/zinc/19/61/94/168196194.db2.gz UQVFDJMABYSNMW-UHFFFAOYSA-N 0 0 158.588 1.276 50 0 ADAARN COCc1nn(C)c(Cl)c1C=O 51699166 168196224 /nfs/dbraw/zinc/19/62/24/168196224.db2.gz QCKIUHYSEOWFEP-UHFFFAOYSA-N 0 0 188.614 1.032 50 0 ADAARN COCc1nc2cc(N)ccc2[nH]1 19476657 168196350 /nfs/dbraw/zinc/19/63/50/168196350.db2.gz OZVCPSYMAUVHNG-UHFFFAOYSA-N 0 0 177.207 1.292 50 0 ADAARN COCc1nc2ccccc2[nH]1 440472 168196507 /nfs/dbraw/zinc/19/65/07/168196507.db2.gz PHBCKTTUXIONFQ-UHFFFAOYSA-N 0 0 162.192 1.709 50 0 in-vitro ADAARN COCc1ncc(C(=O)OC)s1 87664647 168196556 /nfs/dbraw/zinc/19/65/56/168196556.db2.gz DQXFVHMQKGUFBI-UHFFFAOYSA-N 0 0 187.220 1.076 50 0 in-vitro ADAARN COCc1nc2cc(N)ccc2o1 19488706 168196571 /nfs/dbraw/zinc/19/65/71/168196571.db2.gz KGPCXOZANCWUBB-UHFFFAOYSA-N 0 0 178.191 1.556 50 0 in-vitro ADAARN COCc1nc(Cl)cc(Cl)n1 58048943 168196651 /nfs/dbraw/zinc/19/66/51/168196651.db2.gz JEGIGVNQAHMOII-UHFFFAOYSA-N 0 0 193.033 1.930 50 0 in-vitro ADAARN COCc1nc(C)cc(Cl)n1 49672154 168196749 /nfs/dbraw/zinc/19/67/49/168196749.db2.gz LRAIBXGPDUQUBD-UHFFFAOYSA-N 0 0 172.615 1.585 50 0 in-vitro ADAARN COCc1nnc(Cl)s1 71051015 168197016 /nfs/dbraw/zinc/19/70/16/168197016.db2.gz CFDHRDUBZIULSV-UHFFFAOYSA-N 0 0 164.617 1.338 50 0 in-vitro ADAARN COCc1nc(C=O)cs1 39134629 168197266 /nfs/dbraw/zinc/19/72/66/168197266.db2.gz JCCXHAVNJUBOEN-UHFFFAOYSA-N 0 0 157.194 1.102 50 0 in-vitro ADAARN COCc1nc(C)c(CO)s1 79064728 168197505 /nfs/dbraw/zinc/19/75/05/168197505.db2.gz SWTAMBZLSFUSTG-UHFFFAOYSA-N 0 0 173.237 1.090 50 0 ADAARN CON(C)C(=O)C1CCCCCC1 38854309 168197664 /nfs/dbraw/zinc/19/76/64/168197664.db2.gz DCKCYNANSDDSDN-UHFFFAOYSA-N 0 0 185.267 1.977 50 0 in-vitro ADAARN CON(C)C(=O)C(C)(C)C 47219233 168197837 /nfs/dbraw/zinc/19/78/37/168197837.db2.gz KUDRBYBWCRNGBJ-UHFFFAOYSA-N 0 0 145.202 1.052 50 0 in-vitro ADAARN CON(C)C(=O)/C=C/c1ccccc1 5719504 168198074 /nfs/dbraw/zinc/19/80/74/168198074.db2.gz PUWLTCZZUOAVPD-CMDGGOBGSA-N 0 0 191.230 1.720 50 0 ADAARN CON(C)C(=O)Cc1cccc(F)c1 40443031 168198146 /nfs/dbraw/zinc/19/81/46/168198146.db2.gz HPFIHURXAKTSCB-UHFFFAOYSA-N 0 0 197.209 1.388 50 0 in-vitro ADAARN CON(C)C(=O)Cc1ccccc1 47219220 168198233 /nfs/dbraw/zinc/19/82/33/168198233.db2.gz DFLGWAFOSVGKKK-UHFFFAOYSA-N 0 0 179.219 1.249 50 0 in-vitro ADAARN CON(C)C(=O)CC(C)C 47219226 168198235 /nfs/dbraw/zinc/19/82/35/168198235.db2.gz XRMRJHNLKBFKFF-UHFFFAOYSA-N 0 0 145.202 1.052 50 0 in-vitro ADAARN COCc1noc([C@@H]2CCCCN2)n1 45893113 168198308 /nfs/dbraw/zinc/19/83/08/168198308.db2.gz FPJTUGAXUNGAOZ-ZETCQYMHSA-N 0 0 197.238 1.031 50 0 ADAARN CON(C)C(=O)/C=C/C(F)(F)F 72267130 168198338 /nfs/dbraw/zinc/19/83/38/168198338.db2.gz SXKYBBUJTGYOIJ-ONEGZZNKSA-N 0 0 183.129 1.125 50 0 in-vitro ADAARN CON(C)C(=O)CC1CCCCC1 34490279 168198370 /nfs/dbraw/zinc/19/83/70/168198370.db2.gz ZGQFRAVROHICNI-UHFFFAOYSA-N 0 0 185.267 1.977 50 0 ADAARN CON(C)C(=O)NC1CCCCC1 75249432 168198393 /nfs/dbraw/zinc/19/83/93/168198393.db2.gz YMUXPADZNLVHKF-UHFFFAOYSA-N 0 0 186.255 1.522 50 0 ADAARN COCn1cnc2ccccc21 1470598 168198425 /nfs/dbraw/zinc/19/84/25/168198425.db2.gz IGVBEHIUIDPEKE-UHFFFAOYSA-N 0 0 162.192 1.640 50 0 in-vitro ADAARN CON(C)C(=O)CCC1CCCC1 47219237 168198433 /nfs/dbraw/zinc/19/84/33/168198433.db2.gz CJNIXHIUHZMCJX-UHFFFAOYSA-N 0 0 185.267 1.977 50 0 in-vitro ADAARN CON(C)C(=O)CCc1ccccc1 6830304 168198458 /nfs/dbraw/zinc/19/84/58/168198458.db2.gz ANVULNURROKXKS-UHFFFAOYSA-N 0 0 193.246 1.639 50 0 in-vitro ADAARN CON(C)C(=O)C1CCCCC1 36419955 168198575 /nfs/dbraw/zinc/19/85/75/168198575.db2.gz MVBZPHKLBBUMNK-UHFFFAOYSA-N 0 0 171.240 1.587 50 0 in-vitro ADAARN COCn1c(C=O)nc2ccccc21 34454325 168198614 /nfs/dbraw/zinc/19/86/14/168198614.db2.gz GAPUHCWBTLOKHN-UHFFFAOYSA-N 0 0 190.202 1.453 50 0 ADAARN COCn1cccc1 39256839 168198732 /nfs/dbraw/zinc/19/87/32/168198732.db2.gz RVJUXEZIBUCRHP-UHFFFAOYSA-N 0 0 111.144 1.092 50 0 ADAARN COCn1nnc2ccccc21 162724 168198734 /nfs/dbraw/zinc/19/87/34/168198734.db2.gz QEIXBXXKTUNWDK-UHFFFAOYSA-N 0 0 163.180 1.035 50 0 in-vitro ADAARN CON(C)C(=O)C1CCCC1 38301505 168198839 /nfs/dbraw/zinc/19/88/39/168198839.db2.gz SHWIBMYQMRXLHI-UHFFFAOYSA-N 0 0 157.213 1.196 50 0 in-vitro ADAARN CON(C)C(=O)CCc1ccco1 58405861 168198849 /nfs/dbraw/zinc/19/88/49/168198849.db2.gz KRSZGQGQNGJTRX-UHFFFAOYSA-N 0 0 183.207 1.232 50 0 ADAARN COCc1nsc(Cl)n1 71790737 168198901 /nfs/dbraw/zinc/19/89/01/168198901.db2.gz MWIYXXRAXAJXAM-UHFFFAOYSA-N 0 0 164.617 1.338 50 0 in-vitro ADAARN CON(C)C(=O)C1CCSCC1 95883996 168198927 /nfs/dbraw/zinc/19/89/27/168198927.db2.gz JICXQBVSROKJLD-UHFFFAOYSA-N 0 0 189.280 1.149 50 0 in-vitro ADAARN CON(C)C(=O)C1=Nc2ccccc21 255189253 168198988 /nfs/dbraw/zinc/19/89/88/168198988.db2.gz ORCXTPADSFQPHM-UHFFFAOYSA-N 0 0 190.202 1.141 50 0 ADAARN CON(C)C(=O)COc1ccccc1 2013948 168199231 /nfs/dbraw/zinc/19/92/31/168199231.db2.gz FMSAFEIBRFIVHS-UHFFFAOYSA-N 0 0 195.218 1.085 50 0 ADAARN COCn1cc(Br)cn1 62701654 168199302 /nfs/dbraw/zinc/19/93/02/168199302.db2.gz SGSQVBBVTHMGBT-UHFFFAOYSA-N 0 0 191.028 1.250 50 0 ADAARN CON(C)C(=O)C1(C(F)(F)F)CC1 95831099 168199329 /nfs/dbraw/zinc/19/93/29/168199329.db2.gz RHGDPFJEXLFYOP-UHFFFAOYSA-N 0 0 197.156 1.349 50 0 ADAARN CON(C)C(=O)c1cccc(Cl)c1 2583953 168199619 /nfs/dbraw/zinc/19/96/19/168199619.db2.gz PIEZXKIADRCNNE-UHFFFAOYSA-N 0 0 199.637 1.973 50 0 in-vitro ADAARN CON(C)C(=O)c1ccc(Cl)cc1 2583954 168199638 /nfs/dbraw/zinc/19/96/38/168199638.db2.gz LHUOAIXJPPMULP-UHFFFAOYSA-N 0 0 199.637 1.973 50 0 ADAARN CON(C)C(=O)c1ccccc1Cl 2583952 168199643 /nfs/dbraw/zinc/19/96/43/168199643.db2.gz ZBRUSXSYQDZHQM-UHFFFAOYSA-N 0 0 199.637 1.973 50 0 ADAARN CON(C)C(=O)c1ccccc1O 48249627 168199658 /nfs/dbraw/zinc/19/96/58/168199658.db2.gz ZAVKFNNVARIZIK-UHFFFAOYSA-N 0 0 181.191 1.026 50 0 ADAARN CON(C)C(=O)c1ccc(C)cc1 2583957 168199686 /nfs/dbraw/zinc/19/96/86/168199686.db2.gz JFLVXYRFUSRSCR-UHFFFAOYSA-N 0 0 179.219 1.628 50 0 ADAARN CON(C)C(=O)[C@H]1C[C@@H]1C(F)(F)F 72267131 168199694 /nfs/dbraw/zinc/19/96/94/168199694.db2.gz ULYLGHYOCDXXMC-WHFBIAKZSA-N 0 0 197.156 1.205 50 0 ADAARN CON(C)C(=O)c1ccccc1 389652 168199719 /nfs/dbraw/zinc/19/97/19/168199719.db2.gz UKERDACREYXSIV-UHFFFAOYSA-N 0 0 165.192 1.320 50 0 in-vitro ADAARN CON(C)C(=O)c1ccc(C)s1 32668091 168199815 /nfs/dbraw/zinc/19/98/15/168199815.db2.gz QXLYHESQCOQIEN-UHFFFAOYSA-N 0 0 185.248 1.690 50 0 ADAARN CON(C)C(=O)c1ccc(F)cc1 2391843 168199827 /nfs/dbraw/zinc/19/98/27/168199827.db2.gz DSUFRPVVBZLHPI-UHFFFAOYSA-N 0 0 183.182 1.459 50 0 in-vitro ADAARN CON(C)C(=O)c1c(C)oc(C)c1C 36391845 168199834 /nfs/dbraw/zinc/19/98/34/168199834.db2.gz LGXXTRNSCKDIBU-UHFFFAOYSA-N 0 0 197.234 1.838 50 0 ADAARN CON(C)C(=O)c1ccc(O)cc1 21987060 168199845 /nfs/dbraw/zinc/19/98/45/168199845.db2.gz PYOFNAVDXLSCBR-UHFFFAOYSA-N 0 0 181.191 1.026 50 0 ADAARN CON(C)C(=O)c1ccc(C)nc1 40047659 168200316 /nfs/dbraw/zinc/20/03/16/168200316.db2.gz FCAXSTPYTWGTPQ-UHFFFAOYSA-N 0 0 180.207 1.023 50 0 ADAARN CON(C)C(=O)Nc1ccccc1 395038 168200317 /nfs/dbraw/zinc/20/03/17/168200317.db2.gz NNEWRFHYQPTQKR-UHFFFAOYSA-N 0 0 180.207 1.712 50 0 ADAARN CON(C)C(=O)c1cccc(F)c1 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6419415 168200946 /nfs/dbraw/zinc/20/09/46/168200946.db2.gz DGMGILGPRYQSOX-UHFFFAOYSA-N 0 0 171.221 1.382 50 0 in-vitro ADAARN CON(C)C(=O)c1ccccc1C 2583955 168201024 /nfs/dbraw/zinc/20/10/24/168201024.db2.gz VXCBISJCEBDQAL-UHFFFAOYSA-N 0 0 179.219 1.628 50 0 ADAARN CON(C)C(=O)c1ccccc1F 2583950 168201091 /nfs/dbraw/zinc/20/10/91/168201091.db2.gz WWEPCBKULBKDCS-UHFFFAOYSA-N 0 0 183.182 1.459 50 0 in-vitro ADAARN CONC(=O)c1c(C)oc(C)c1C 40017419 168201357 /nfs/dbraw/zinc/20/13/57/168201357.db2.gz URBGTSOKAMLYJB-UHFFFAOYSA-N 0 0 183.207 1.496 50 0 ADAARN CONC(=O)Cc1ccccc1F 40047400 168201396 /nfs/dbraw/zinc/20/13/96/168201396.db2.gz UBBUMSJMWYPULR-UHFFFAOYSA-N 0 0 183.182 1.046 50 0 ADAARN CONC1CCCC1 60249015 168201410 /nfs/dbraw/zinc/20/14/10/168201410.db2.gz AVJXHUAZKABLLX-UHFFFAOYSA-N 0 0 115.176 1.080 50 0 in-vitro ADAARN COP(=O)(CC(C)=O)OC 2166876 168201414 /nfs/dbraw/zinc/20/14/14/168201414.db2.gz UOWIYNWMROWVDG-UHFFFAOYSA-N 0 0 166.113 1.061 50 0 in-vitro ADAARN 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152.193 1.366 50 0 ADAARN CO[C@@H](C)c1ccc(N)cc1 40908980 168204636 /nfs/dbraw/zinc/20/46/36/168204636.db2.gz BAMQQXXOBPLAPZ-ZETCQYMHSA-N 0 0 151.209 1.976 50 0 ADAARN CO[C@@H](CO)Cc1ccccc1 38433945 168204645 /nfs/dbraw/zinc/20/46/45/168204645.db2.gz BNCXGTPWJTZUHD-SNVBAGLBSA-N 0 0 166.220 1.236 50 0 ADAARN CO[C@@H](C[S@](C)=O)c1ccccn1 95918169 168204839 /nfs/dbraw/zinc/20/48/39/168204839.db2.gz LHQWQVOBDSXFJX-TVQRCGJNSA-N 0 0 199.275 1.148 50 0 ADAARN CO[C@@H]1CCCC[C@]1(O)CCCO 98095769 168205268 /nfs/dbraw/zinc/20/52/68/168205268.db2.gz NHUOPUCYKMHCGO-ZJUUUORDSA-N 0 0 188.267 1.079 50 0 ADAARN CO[C@@H]1CCCCO1 389633 168205611 /nfs/dbraw/zinc/20/56/11/168205611.db2.gz XTDKZSUYCXHXJM-LURJTMIESA-N 0 0 116.160 1.159 50 0 in-vitro ADAARN CO[C@@H]1CCCC(=O)C1 32183753 168205721 /nfs/dbraw/zinc/20/57/21/168205721.db2.gz VYUKCVLHGXBZDF-SSDOTTSWSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CO[C@@H]1CCCC[C@H]1OC(C)=O 397585 168205731 /nfs/dbraw/zinc/20/57/31/168205731.db2.gz 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/nfs/dbraw/zinc/22/35/44/168223544.db2.gz HAKXXXVBNLKWAU-UHFFFAOYSA-N 0 0 199.637 1.756 50 0 ADAARN COc1c(C)cnc(C=O)c1C 49581940 168223731 /nfs/dbraw/zinc/22/37/31/168223731.db2.gz NDJIJFXLFOPISB-UHFFFAOYSA-N 0 0 165.192 1.520 50 0 in-vitro ADAARN COc1c(C)cccc1CO 95095193 168223904 /nfs/dbraw/zinc/22/39/04/168223904.db2.gz ARAAMZJQNNALGN-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 ADAARN COc1c(C)cccc1O 5782648 168224090 /nfs/dbraw/zinc/22/40/90/168224090.db2.gz SHESIBIEPSTHMZ-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1c(C)c[n+]([O-])c(C)c1C 12958699 168224149 /nfs/dbraw/zinc/22/41/49/168224149.db2.gz JOXZAMWCPXYFKC-UHFFFAOYSA-N 0 0 167.208 1.254 50 0 ADAARN COc1c(C)cc(C)cc1N 36199332 168224305 /nfs/dbraw/zinc/22/43/05/168224305.db2.gz HQJBYCPQFNTCNM-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1c(C)cccc1N 39216221 168224426 /nfs/dbraw/zinc/22/44/26/168224426.db2.gz FMLJHAHJVYPRAV-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 ADAARN COc1c(F)cc(F)cc1NN 75772231 168224640 /nfs/dbraw/zinc/22/46/40/168224640.db2.gz GRVSZVZSPQFYOB-UHFFFAOYSA-N 0 0 174.150 1.259 50 0 in-vitro ADAARN COc1c(Cl)nc(N)nc1Cl 62720132 168224642 /nfs/dbraw/zinc/22/46/42/168224642.db2.gz HJPXRPSGMWLORH-UHFFFAOYSA-N 0 0 194.021 1.374 50 0 ADAARN COc1c(F)ccc(O)c1F 2527861 168224648 /nfs/dbraw/zinc/22/46/48/168224648.db2.gz YKDVTFGQQQDBNM-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 ADAARN COc1c(F)c(C)cc(O)c1F 238402005 168224695 /nfs/dbraw/zinc/22/46/95/168224695.db2.gz ZBFURKNZZHMSIQ-UHFFFAOYSA-N 0 0 174.146 1.987 50 0 ADAARN COc1c(N)ccc(F)c1F 16159632 168224725 /nfs/dbraw/zinc/22/47/25/168224725.db2.gz OHHHWQYSRANYIX-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 ADAARN COc1c(F)cc(C=O)cc1F 2527834 168224781 /nfs/dbraw/zinc/22/47/81/168224781.db2.gz KBSLGHDKSCGXKQ-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1c(F)ccc(C=O)c1F 2527853 168224790 /nfs/dbraw/zinc/22/47/90/168224790.db2.gz CEEXKEWRNDNTKK-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 ADAARN COc1c(N)cc(F)c(OC)c1F 39168780 168224792 /nfs/dbraw/zinc/22/47/92/168224792.db2.gz IWVNUSZUKBDACW-UHFFFAOYSA-N 0 0 189.161 1.564 50 0 ADAARN COc1c(F)ccc(F)c1O 32188847 168224849 /nfs/dbraw/zinc/22/48/49/168224849.db2.gz NMQMZOBMVSWMST-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 ADAARN COc1c(F)ccc2[nH]nc(N)c12 96028670 168224859 /nfs/dbraw/zinc/22/48/59/168224859.db2.gz LNSXSZVFDHGGAG-UHFFFAOYSA-N 0 0 181.170 1.293 50 0 ADAARN COc1c(F)cc(O)cc1F 2527841 168224874 /nfs/dbraw/zinc/22/48/74/168224874.db2.gz WPNHIYWMMCVBGE-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1c(Cl)ccnc1CO 34582946 168225001 /nfs/dbraw/zinc/22/50/01/168225001.db2.gz ISRRJUHDGVMYLE-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 ADAARN COc1c(F)cc(F)cc1CO 39712978 168225019 /nfs/dbraw/zinc/22/50/19/168225019.db2.gz YNEZBGNDRVRQMV-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1c(F)cc(F)cc1C(N)=O 39712937 168225072 /nfs/dbraw/zinc/22/50/72/168225072.db2.gz ZSWCUSLITGYYTG-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1c(Cl)ccnc1C=O 85344970 168225075 /nfs/dbraw/zinc/22/50/75/168225075.db2.gz MHECTSBRYVPCQQ-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 ADAARN COc1c(C=O)c(C(C)C)nn1C 57217730 168225087 /nfs/dbraw/zinc/22/50/87/168225087.db2.gz HYDMAORXQDQKDE-UHFFFAOYSA-N 0 0 182.223 1.365 50 0 in-vitro ADAARN COc1c(N)cccc1F 403404 168225138 /nfs/dbraw/zinc/22/51/38/168225138.db2.gz RCYMPYMITUEHOJ-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 ADAARN COc1c(F)cc(C(N)=O)cc1F 2384043 168225158 /nfs/dbraw/zinc/22/51/58/168225158.db2.gz MUWAUQYNHWUWOX-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1c(F)ccc(N)c1F 2527852 168225194 /nfs/dbraw/zinc/22/51/94/168225194.db2.gz ISMLABQIDHXORP-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 ADAARN COc1c(F)cc(F)c(C=O)c1F 39712925 168225208 /nfs/dbraw/zinc/22/52/08/168225208.db2.gz PYVLJKUBTGRVGB-UHFFFAOYSA-N 0 0 190.120 1.925 50 0 ADAARN COc1c(C=O)c2ccccc2n1C 4052010 168225231 /nfs/dbraw/zinc/22/52/31/168225231.db2.gz CSYXXPARPSHHLN-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 ADAARN COc1c(N)cccc1Cl 2528177 168225242 /nfs/dbraw/zinc/22/52/42/168225242.db2.gz VPZJHTWLWKFPQW-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 ADAARN COc1c(F)c(F)nc(F)c1F 19093750 168225358 /nfs/dbraw/zinc/22/53/58/168225358.db2.gz PBQDQTXTAWOJPP-UHFFFAOYSA-N 0 0 181.088 1.647 50 0 in-vitro ADAARN COc1c(Cl)ncnc1Cl 1556932 168225362 /nfs/dbraw/zinc/22/53/62/168225362.db2.gz IJQIGKLDBGKSNT-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 ADAARN COc1c(Cl)cc[nH]c1=O 88613769 168225366 /nfs/dbraw/zinc/22/53/66/168225366.db2.gz PRLWTHUQMQRECI-UHFFFAOYSA-N 0 0 159.572 1.037 50 0 ADAARN COc1c(Cl)cnc(Cl)c1N 39063 168225469 /nfs/dbraw/zinc/22/54/69/168225469.db2.gz WCBPZKWSMYMBMD-UHFFFAOYSA-N 0 0 193.033 1.979 50 0 ADAARN COc1c(F)ccc(F)c1CO 75925948 168225497 /nfs/dbraw/zinc/22/54/97/168225497.db2.gz MZJCMFKRXLTFDW-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1c(F)cccc1C=O 2526704 168225502 /nfs/dbraw/zinc/22/55/02/168225502.db2.gz UMLOYMZBAUIGKF-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1c(C=O)ccc2[nH]ccc12 82399228 168225510 /nfs/dbraw/zinc/22/55/10/168225510.db2.gz PIXBSSKSRDUTHS-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 ADAARN COc1c(F)ccc(F)c1C(N)=O 75915021 168225521 /nfs/dbraw/zinc/22/55/21/168225521.db2.gz ZCXYYUAGSPNNGR-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1c(F)ccc(C(N)=O)c1F 2527854 168225550 /nfs/dbraw/zinc/22/55/50/168225550.db2.gz LZYPPAZGMZCVGB-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 in-vitro ADAARN COc1c(F)ccc(F)c1C=O 16158107 168225562 /nfs/dbraw/zinc/22/55/62/168225562.db2.gz CRIGYCXILOWIKP-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1c(F)cc(CO)cc1F 2527837 168225579 /nfs/dbraw/zinc/22/55/79/168225579.db2.gz VWDDWYZOCQFZHH-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 in-vitro ADAARN COc1c(C=O)cc(C)cc1C=O 1462860 168225699 /nfs/dbraw/zinc/22/56/99/168225699.db2.gz MHSIFDSGOLPDRK-UHFFFAOYSA-N 0 0 178.187 1.629 50 0 ADAARN COc1c(N)ccc2ncccc12 198571927 168225703 /nfs/dbraw/zinc/22/57/03/168225703.db2.gz RJUWMZNBSHEASH-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1c(F)cccc1F 2512335 168225722 /nfs/dbraw/zinc/22/57/22/168225722.db2.gz IOBWAHRFIPQEQL-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 in-vitro ADAARN COc1c(F)cc(N)cc1F 2527833 168225732 /nfs/dbraw/zinc/22/57/32/168225732.db2.gz POVSDXPEJZMSEJ-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1c(F)cc(CO)cc1Cl 2527790 168225735 /nfs/dbraw/zinc/22/57/35/168225735.db2.gz DIVNWSHOZRKHCL-UHFFFAOYSA-N 0 0 190.601 1.980 50 0 ADAARN COc1c(F)c(F)c(N)c(F)c1F 35359682 168225806 /nfs/dbraw/zinc/22/58/06/168225806.db2.gz PTDKAQCACRZBNQ-UHFFFAOYSA-N 0 0 195.115 1.834 50 0 in-vitro ADAARN COc1c(F)cccc1CO 39088683 168225853 /nfs/dbraw/zinc/22/58/53/168225853.db2.gz QTKGVZYJECZACB-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1c(N)ccnc1Cl 89157591 168225860 /nfs/dbraw/zinc/22/58/60/168225860.db2.gz OPZBNOCLLDRHQW-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1c(Cl)ccc(CO)c1F 91251983 168225913 /nfs/dbraw/zinc/22/59/13/168225913.db2.gz ULQDMTWMSOVQRT-UHFFFAOYSA-N 0 0 190.601 1.980 50 0 in-vitro ADAARN COc1c(Cl)cccc1NC=O 396340 168226073 /nfs/dbraw/zinc/22/60/73/168226073.db2.gz IQUGOIZAAQVVPG-UHFFFAOYSA-N 0 0 185.610 1.917 50 0 ADAARN COc1c(Cl)cc[n+]([O-])c1C 404036 168226089 /nfs/dbraw/zinc/22/60/89/168226089.db2.gz TWXMQDRFBLSXFN-UHFFFAOYSA-N 0 0 173.599 1.290 50 0 in-vitro ADAARN COc1c(N)cc(F)cc1F 39088818 168226117 /nfs/dbraw/zinc/22/61/17/168226117.db2.gz LJLOVRRJQKWWIU-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1c(F)cc(F)cc1C=O 12359214 168226123 /nfs/dbraw/zinc/22/61/23/168226123.db2.gz OHIQTYCWUIZOBK-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1c(F)cncc1F 66323181 168226134 /nfs/dbraw/zinc/22/61/34/168226134.db2.gz RMXCBWORXFRDFM-UHFFFAOYSA-N 0 0 145.108 1.368 50 0 in-vitro ADAARN COc1c(F)ccc(CO)c1F 2527857 168226185 /nfs/dbraw/zinc/22/61/85/168226185.db2.gz QTCZZZXJIWXQHL-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1c(O)cc(C=O)cc1C=O 154988 168226365 /nfs/dbraw/zinc/22/63/65/168226365.db2.gz MCKJFLUAUQBSEZ-UHFFFAOYSA-N 0 0 180.159 1.026 50 0 ADAARN COc1cc(Br)[nH]n1 82398565 168226398 /nfs/dbraw/zinc/22/63/98/168226398.db2.gz LAQSBAXFMLYKSV-UHFFFAOYSA-N 0 0 177.001 1.181 50 0 in-vitro ADAARN COc1cc(/C=C/CO)ccc1O 12359045 168226424 /nfs/dbraw/zinc/22/64/24/168226424.db2.gz JMFRWRFFLBVWSI-NSCUHMNNSA-N 0 0 180.203 1.406 50 0 endogenous,in-man ADAARN COc1c(O)ccc2ccc(=O)oc12 13481600 168226482 /nfs/dbraw/zinc/22/64/82/168226482.db2.gz HAQWEMHXSIRYBE-UHFFFAOYSA-N 0 0 192.170 1.507 50 0 biogenic,in-vitro ADAARN COc1c(O)ccc(O)c1C 2541801 168226554 /nfs/dbraw/zinc/22/65/54/168226554.db2.gz WLZCXHMBJHCRFH-UHFFFAOYSA-N 0 0 154.165 1.415 50 0 ADAARN COc1c(Cl)[nH]ccc1=O 104506978 168226571 /nfs/dbraw/zinc/22/65/71/168226571.db2.gz VQYGBCARRFRHJT-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 ADAARN COc1cc(=O)n(C)c2ccccc12 3958177 168226646 /nfs/dbraw/zinc/22/66/46/168226646.db2.gz SPBLFONLHXBBQE-UHFFFAOYSA-N 0 0 189.214 1.547 50 0 biogenic,in-vitro ADAARN COc1cc(Br)ncn1 72204534 168226671 /nfs/dbraw/zinc/22/66/71/168226671.db2.gz OHIQMDUOTBJERV-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1cc(/C=C\[N+](=O)[O-])ccc1O 6004766 168226721 /nfs/dbraw/zinc/22/67/21/168226721.db2.gz XVXCSPJSXIUNQJ-PLNGDYQASA-N 0 0 195.174 1.648 50 0 in-vitro ADAARN COc1c(O)cccc1C(C)=O 39071978 168226787 /nfs/dbraw/zinc/22/67/87/168226787.db2.gz HHMHGDYDDWMTSX-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 ADAARN COc1cc(=O)[nH]c2ccccc12 17111147 168226793 /nfs/dbraw/zinc/22/67/93/168226793.db2.gz LJYFMHAOCYPGMX-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1c(O)cc(C)c(O)c1OC 2566114 168226857 /nfs/dbraw/zinc/22/68/57/168226857.db2.gz DSBZYDDWLLIJJS-UHFFFAOYSA-N 0 0 184.191 1.423 50 0 in-vitro ADAARN COc1cc(=O)oc2ccccc12 57913 168227260 /nfs/dbraw/zinc/22/72/60/168227260.db2.gz MLCMXDYMSAZNPC-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 biogenic,in-vitro ADAARN COc1cc(/C=C/[N+](=O)[O-])ccc1O 117594 168227283 /nfs/dbraw/zinc/22/72/83/168227283.db2.gz XVXCSPJSXIUNQJ-SNAWJCMRSA-N 0 0 195.174 1.648 50 0 biogenic,in-vivo ADAARN COc1cc(Br)ccn1 8698203 168227494 /nfs/dbraw/zinc/22/74/94/168227494.db2.gz YFTGMMXMLPTTAY-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1c(O)cccc1O 2146972 168227511 /nfs/dbraw/zinc/22/75/11/168227511.db2.gz QFYYAIBEHOEZKC-UHFFFAOYSA-N 0 0 140.138 1.106 50 0 in-vitro ADAARN COc1cc(-c2ccc[nH]2)[nH]c1C=O 5998792 168227556 /nfs/dbraw/zinc/22/75/56/168227556.db2.gz MQCYELLGZFKAFD-UHFFFAOYSA-N 0 0 190.202 1.831 50 0 in-vitro ADAARN COc1c(O)cc2c(c1OC)OCO2 60248930 168227944 /nfs/dbraw/zinc/22/79/44/168227944.db2.gz XDGDJLGGDYSEJG-UHFFFAOYSA-N 0 0 198.174 1.138 50 0 ADAARN COc1c(O)cc(F)cc1F 39088850 168227966 /nfs/dbraw/zinc/22/79/66/168227966.db2.gz UWWOZCXHOFTWGM-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1c(O)cccc1C=O 12505037 168228065 /nfs/dbraw/zinc/22/80/65/168228065.db2.gz GRIWJVSWLJHHEM-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 in-vivo ADAARN COc1c(O)cccc1F 38537847 168228130 /nfs/dbraw/zinc/22/81/30/168228130.db2.gz DDDOFQQYNZCQSD-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 ADAARN COc1cc(=S)[nH]c(OC)n1 6793186 168228138 /nfs/dbraw/zinc/22/81/38/168228138.db2.gz QLBOSXNPUWILEY-UHFFFAOYSA-N 0 0 172.209 1.156 50 0 ADAARN COc1cc(C(=O)N(C)C)ccc1C 12926409 168228320 /nfs/dbraw/zinc/22/83/20/168228320.db2.gz XOGZXVKEVLPIMS-UHFFFAOYSA-N 0 0 193.246 1.705 50 0 ADAARN COc1cc(C)c(C=O)c(C)n1 38350324 168228390 /nfs/dbraw/zinc/22/83/90/168228390.db2.gz KIUBLPCMTJOZOA-UHFFFAOYSA-N 0 0 165.192 1.520 50 0 in-vitro ADAARN COc1cc(C(C)=O)c(N)cc1F 40441643 168228498 /nfs/dbraw/zinc/22/84/98/168228498.db2.gz YCMWQYFEHIFMAM-UHFFFAOYSA-N 0 0 183.182 1.619 50 0 ADAARN COc1cc(C(C)=O)c(F)cn1 238334074 168228559 /nfs/dbraw/zinc/22/85/59/168228559.db2.gz JNTMAMXPICQOSW-UHFFFAOYSA-N 0 0 169.155 1.432 50 0 in-vitro ADAARN COc1cc(C(C)=O)c(F)cc1O 36533712 168228666 /nfs/dbraw/zinc/22/86/66/168228666.db2.gz JTOSXEWSXIZJGX-UHFFFAOYSA-N 0 0 184.166 1.743 50 0 in-vitro ADAARN COc1cc(C(F)(F)F)ncc1N 97054126 168228773 /nfs/dbraw/zinc/22/87/73/168228773.db2.gz KKDNXPAWWBBTED-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 in-vitro ADAARN COc1cc(C)c(C=O)cc1O 21987952 168228845 /nfs/dbraw/zinc/22/88/45/168228845.db2.gz WDPJCNNIVOVKPZ-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN COc1cc(C(C)=O)cc(OC)c1O 156899 168228926 /nfs/dbraw/zinc/22/89/26/168228926.db2.gz OJOBTAOGJIWAGB-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 in-vitro,metabolite ADAARN COc1cc(C)c(C=O)c(O)c1OC 2545424 168229057 /nfs/dbraw/zinc/22/90/57/168229057.db2.gz PNRCENGTZYOIQK-UHFFFAOYSA-N 0 0 196.202 1.530 50 0 in-vitro ADAARN COc1cc(C(N)=O)cc(OC)c1C 2636097 168229097 /nfs/dbraw/zinc/22/90/97/168229097.db2.gz SUFQQNKRZVOZDM-UHFFFAOYSA-N 0 0 195.218 1.111 50 0 ADAARN COc1cc(C)c(C=O)cc1OC 336943 168229118 /nfs/dbraw/zinc/22/91/18/168229118.db2.gz RMIZEUOAFVZZJG-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1cc(C(C)=O)ccc1N 8730218 168229125 /nfs/dbraw/zinc/22/91/25/168229125.db2.gz LNRPHCWGORQWPI-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 in-vitro ADAARN COc1cc(C(C)=O)cc(N)c1OC 83180903 168229189 /nfs/dbraw/zinc/22/91/89/168229189.db2.gz KUCAVFQKKTZISS-UHFFFAOYSA-N 0 0 195.218 1.489 50 0 ADAARN COc1cc(C(C)=O)c(OC)cc1O 14774677 168229268 /nfs/dbraw/zinc/22/92/68/168229268.db2.gz PKGDSHOPNITYCE-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 in-vitro ADAARN COc1cc(C(N)=S)ccc1O 11919391 168229295 /nfs/dbraw/zinc/22/92/95/168229295.db2.gz PEBRLGGSVAUIHU-UHFFFAOYSA-N 0 0 183.232 1.035 50 0 ADAARN COc1cc(C(OC)OC)ccc1O 393009 168229297 /nfs/dbraw/zinc/22/92/97/168229297.db2.gz NICNTCWUKZQPBC-UHFFFAOYSA-N 0 0 198.218 1.692 50 0 ADAARN COc1cc(C(C)=O)c(O)cc1O 14774674 168229299 /nfs/dbraw/zinc/22/92/99/168229299.db2.gz FXGICCVSKDOLGT-UHFFFAOYSA-N 0 0 182.175 1.309 50 0 in-vitro ADAARN COc1cc(C)c(C)cc1N 36201065 168229349 /nfs/dbraw/zinc/22/93/49/168229349.db2.gz AZEPBEJLANLKAO-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1cc(C(C)=O)ccn1 39069529 168229372 /nfs/dbraw/zinc/22/93/72/168229372.db2.gz BFAGDLUNNOGOSS-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1cc(C(F)(F)F)cc(N)n1 95930380 168229399 /nfs/dbraw/zinc/22/93/99/168229399.db2.gz DQKXVLZIUVYLLZ-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1cc(C)c(C=O)c(OC)c1 1698464 168229463 /nfs/dbraw/zinc/22/94/63/168229463.db2.gz RTRFTGJNWSOWPO-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1cc(C)c(C=O)c(O)c1 4137043 168229539 /nfs/dbraw/zinc/22/95/39/168229539.db2.gz UCWVXCBZZYBRAB-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 in-vitro ADAARN COc1cc(C(C)=O)ccc1O 162515 168229659 /nfs/dbraw/zinc/22/96/59/168229659.db2.gz DFYRUELUNQRZTB-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 investigational,metabolite ADAARN COc1cc(C)c(C=O)cn1 8698227 168229671 /nfs/dbraw/zinc/22/96/71/168229671.db2.gz DRPZNLLEUHICFW-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1cc(C)c(N)cc1OC 1686238 168229930 /nfs/dbraw/zinc/22/99/30/168229930.db2.gz BLAYBVPASDNLJM-UHFFFAOYSA-N 0 0 167.208 1.594 50 0 in-vitro ADAARN COc1cc(C)cc(O)c1 2522771 168229997 /nfs/dbraw/zinc/22/99/97/168229997.db2.gz NOTCZLKDULMKBR-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 biogenic,in-vitro ADAARN COc1cc(C)c(N)c(C)c1 1280952 168229999 /nfs/dbraw/zinc/22/99/99/168229999.db2.gz XFMUCDRJXZLSNE-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1cc(C)c(N)cc1F 95829316 168230022 /nfs/dbraw/zinc/23/00/22/168230022.db2.gz CYZDICLEOOUFCS-UHFFFAOYSA-N 0 0 155.172 1.725 50 0 in-vitro ADAARN COc1cc(C)c2c(c1)C(=O)C(=O)N2 39257029 168230031 /nfs/dbraw/zinc/23/00/31/168230031.db2.gz PROWQPRZTYDRFQ-UHFFFAOYSA-N 0 0 191.186 1.138 50 0 in-vitro ADAARN COc1cc(C)cc(C=O)c1O 4290756 168230066 /nfs/dbraw/zinc/23/00/66/168230066.db2.gz NDGVJTXAOLGFKK-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN COc1cc(C)c(CNN)cc1C 19172972 168230234 /nfs/dbraw/zinc/23/02/34/168230234.db2.gz UYVOSCRDXPTHMO-UHFFFAOYSA-N 0 0 180.251 1.275 50 0 ADAARN COc1cc(C)cc(C)n1 95348401 168230289 /nfs/dbraw/zinc/23/02/89/168230289.db2.gz SSMQLABMFLIXNW-UHFFFAOYSA-N 0 0 137.182 1.707 50 0 in-vitro ADAARN COc1cc(C)c(F)cn1 8698174 168230346 /nfs/dbraw/zinc/23/03/46/168230346.db2.gz FUZAEGYNTCNTEC-UHFFFAOYSA-N 0 0 141.145 1.538 50 0 ADAARN COc1cc(C)c(O)c(C=O)c1C 4299083 168230531 /nfs/dbraw/zinc/23/05/31/168230531.db2.gz SRBZEYWCQOICPZ-UHFFFAOYSA-N 0 0 180.203 1.830 50 0 ADAARN COc1cc(C)c(N)cc1C 9239605 168230678 /nfs/dbraw/zinc/23/06/78/168230678.db2.gz ZCKVENPXPQNFSH-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1cc(C)cc(N)c1C 98096591 168230774 /nfs/dbraw/zinc/23/07/74/168230774.db2.gz YGMJHZBOUJHHLL-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1cc(C)cc(C=O)c1OC 38212639 168230826 /nfs/dbraw/zinc/23/08/26/168230826.db2.gz WTKPYPQAAVDBPA-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 ADAARN COc1cc(C)cc(C=O)c1 21982977 168230828 /nfs/dbraw/zinc/23/08/28/168230828.db2.gz AGEOJPQWDHZBRF-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1cc(C)cc(OC)c1CO 2583718 168230948 /nfs/dbraw/zinc/23/09/48/168230948.db2.gz FZOYONABQLHLHW-UHFFFAOYSA-N 0 0 182.219 1.505 50 0 in-vitro ADAARN COc1cc(C)c(O)c(OC)c1OC 15021201 168231063 /nfs/dbraw/zinc/23/10/63/168231063.db2.gz UGNJWQMNCJYWHG-UHFFFAOYSA-N 0 0 198.218 1.726 50 0 in-vitro ADAARN COc1cc(C)cc(OC)c1C=O 1651921 168231106 /nfs/dbraw/zinc/23/11/06/168231106.db2.gz VVBGEVFGPIUGNB-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1cc(C)c2c(n1)CCCN2 225520572 168231219 /nfs/dbraw/zinc/23/12/19/168231219.db2.gz PGBRHZCIVUOTRT-UHFFFAOYSA-N 0 0 178.235 1.757 50 0 ADAARN COc1cc(C)cc(N)c1 2000724 168231281 /nfs/dbraw/zinc/23/12/81/168231281.db2.gz SIYIMMXOEYEZHK-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1cc(C)c(Cl)nn1 84312545 168231334 /nfs/dbraw/zinc/23/13/34/168231334.db2.gz KKUVFQSMYKCFAB-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN COc1cc(C)cc(OC)c1O 403494 168231352 /nfs/dbraw/zinc/23/13/52/168231352.db2.gz ZFBNNSOJNZBLLS-UHFFFAOYSA-N 0 0 168.192 1.718 50 0 endogenous,in-man ADAARN COc1cc(C)cc2c1OCO2 96336551 168231393 /nfs/dbraw/zinc/23/13/93/168231393.db2.gz YFMBBFKIGQXWIG-UHFFFAOYSA-N 0 0 166.176 1.732 50 0 ADAARN COc1cc(C)cc(N)c1O 85409880 168231410 /nfs/dbraw/zinc/23/14/10/168231410.db2.gz PNJUMBWTTCVPCM-UHFFFAOYSA-N 0 0 153.181 1.291 50 0 ADAARN COc1cc(C)c2[nH]ccc2n1 44185187 168231422 /nfs/dbraw/zinc/23/14/22/168231422.db2.gz OWJNMCVCQVZJEG-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN COc1cc(C)cc2c1OCCC2=O 36928518 168231437 /nfs/dbraw/zinc/23/14/37/168231437.db2.gz JYUOURGVKXGUKG-UHFFFAOYSA-N 0 0 192.214 1.969 50 0 in-vitro ADAARN COc1cc(C)c(CO)c(C)c1 39471071 168231470 /nfs/dbraw/zinc/23/14/70/168231470.db2.gz CLFZSVVENFIKRX-UHFFFAOYSA-N 0 0 166.220 1.804 50 0 in-vitro ADAARN COc1cc(C)cc(CO)c1 38534264 168231498 /nfs/dbraw/zinc/23/14/98/168231498.db2.gz MNQFUZGSTPOPQG-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1cc(C=O)ncc1C 85221892 168231734 /nfs/dbraw/zinc/23/17/34/168231734.db2.gz NSGGHQIHYPBGDM-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1cc(C=O)c(Cl)cn1 90411216 168231780 /nfs/dbraw/zinc/23/17/80/168231780.db2.gz LWEZPNUSAGRBAV-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1cc(C=O)c(O)cc1C 4290753 168231831 /nfs/dbraw/zinc/23/18/31/168231831.db2.gz JFQPXBDVPFBIFF-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN COc1cc(C=O)c(C=O)cc1OC 1572116 168231858 /nfs/dbraw/zinc/23/18/58/168231858.db2.gz SYWVJRSBQCVFHO-UHFFFAOYSA-N 0 0 194.186 1.329 50 0 ADAARN COc1cc(C=O)cnc1Cl 95761294 168231888 /nfs/dbraw/zinc/23/18/88/168231888.db2.gz SIUZYEAMJQXUQU-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1cc(C)nc(SC)n1 44564202 168231943 /nfs/dbraw/zinc/23/19/43/168231943.db2.gz PYNWYHTWXORCCN-UHFFFAOYSA-N 0 0 170.237 1.516 50 0 ADAARN COc1cc(C=O)c2c(c1)C[C@H](C)O2 5824795 168231971 /nfs/dbraw/zinc/23/19/71/168231971.db2.gz UUDUFALTMFAPOZ-ZETCQYMHSA-N 0 0 192.214 1.831 50 0 in-vitro ADAARN COc1cc(C=O)cc2nc(N)oc12 97757415 168231979 /nfs/dbraw/zinc/23/19/79/168231979.db2.gz PASLOZPGEXTBOE-UHFFFAOYSA-N 0 0 192.174 1.231 50 0 ADAARN COc1cc(CC(N)=O)ccc1C 32850708 168231982 /nfs/dbraw/zinc/23/19/82/168231982.db2.gz GYPQKLYSSSBKQD-UHFFFAOYSA-N 0 0 179.219 1.031 50 0 ADAARN COc1cc(C=O)cc(F)c1OC 32222469 168231988 /nfs/dbraw/zinc/23/19/88/168231988.db2.gz KMWSZQLJNRHQES-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 in-vitro ADAARN COc1cc(C=O)cc(O)c1OC 2539361 168231992 /nfs/dbraw/zinc/23/19/92/168231992.db2.gz NVLTWXMZECWWPC-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 biogenic,in-vitro ADAARN COc1cc(C)ccn1 12957999 168232042 /nfs/dbraw/zinc/23/20/42/168232042.db2.gz HGRXBKDKSYDWLD-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 in-vitro ADAARN COc1cc(C=O)c(F)cc1F 90525572 168232046 /nfs/dbraw/zinc/23/20/46/168232046.db2.gz UHJQBMHEDSFVHM-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1cc(C=O)cc2c1OCO2 2146907 168232183 /nfs/dbraw/zinc/23/21/83/168232183.db2.gz LOFRBHZYZCIOJO-UHFFFAOYSA-N 0 0 180.159 1.236 50 0 biogenic,in-vitro ADAARN COc1cc(C=O)c2c(c1)C[C@@H](C)O2 5824793 168232188 /nfs/dbraw/zinc/23/21/88/168232188.db2.gz UUDUFALTMFAPOZ-SSDOTTSWSA-N 0 0 192.214 1.831 50 0 in-vitro ADAARN COc1cc(C)ccc1CO 4268009 168232208 /nfs/dbraw/zinc/23/22/08/168232208.db2.gz OWHJPOQTVITJPQ-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 ADAARN COc1cc(C=O)ccc1C 2598930 168232211 /nfs/dbraw/zinc/23/22/11/168232211.db2.gz TVDHPUFLDYYBPO-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1cc(C=O)c2c(c1)CCO2 34075922 168232236 /nfs/dbraw/zinc/23/22/36/168232236.db2.gz HOBMENQWVAUXNY-UHFFFAOYSA-N 0 0 178.187 1.443 50 0 ADAARN COc1cc(C)ccc1C=O 4487310 168232252 /nfs/dbraw/zinc/23/22/52/168232252.db2.gz KVTOUUODKAHJCM-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 ADAARN COc1cc(C=O)cc(F)c1F 2539967 168232269 /nfs/dbraw/zinc/23/22/69/168232269.db2.gz FUBGAZPSMRFXLZ-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1cc(C=O)ccc1O 2567933 168232309 /nfs/dbraw/zinc/23/23/09/168232309.db2.gz MWOOGOJBHIARFG-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 endogenous,in-man ADAARN COc1cc(C=O)c2n[nH]cc2c1 79047689 168232319 /nfs/dbraw/zinc/23/23/19/168232319.db2.gz GFOIEOKYZYYCAR-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 ADAARN COc1cc(C=O)cc(C)n1 95762037 168232322 /nfs/dbraw/zinc/23/23/22/168232322.db2.gz QGTRPLQUBNMZLU-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1cc(CC(C)=O)ccc1O 158237 168232346 /nfs/dbraw/zinc/23/23/46/168232346.db2.gz LFVCJQWZGDLHSD-UHFFFAOYSA-N 0 0 180.203 1.532 50 0 biogenic,in-vitro ADAARN COc1cc(C=O)ccc1F 2512535 168232403 /nfs/dbraw/zinc/23/24/03/168232403.db2.gz NALVGTOMKSKFFV-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1cc(C=O)cc2c1OCCO2 3882888 168232409 /nfs/dbraw/zinc/23/24/09/168232409.db2.gz MCPICTRPQGUUJE-UHFFFAOYSA-N 0 0 194.186 1.279 50 0 in-vitro ADAARN COc1cc(C=O)cc(OC)c1 1081074 168232438 /nfs/dbraw/zinc/23/24/38/168232438.db2.gz VFZRZRDOXPRTSC-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 ADAARN COc1cc(C)ccc1O 3875629 168232465 /nfs/dbraw/zinc/23/24/65/168232465.db2.gz PETRWTHZSKVLRE-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 endogenous,in-man ADAARN COc1cc(C=O)c(OC)c(OC)c1 21299619 168232499 /nfs/dbraw/zinc/23/24/99/168232499.db2.gz NSEBBFDHPSOJLT-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 in-vitro ADAARN COc1cc(C)nc(C)n1 25488936 168232573 /nfs/dbraw/zinc/23/25/73/168232573.db2.gz NBLOKQVJTMLMRG-UHFFFAOYSA-N 0 0 138.170 1.102 50 0 ADAARN COc1cc(C=O)c2c(c1)CCCO2 4159506 168232592 /nfs/dbraw/zinc/23/25/92/168232592.db2.gz FLWDGGPCKJBWNJ-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 ADAARN COc1cc(C=O)cc(C=O)c1 14985581 168232650 /nfs/dbraw/zinc/23/26/50/168232650.db2.gz OYFIDJNXLPYIAJ-UHFFFAOYSA-N 0 0 164.160 1.320 50 0 in-vitro ADAARN COc1cc(C=O)c(F)cn1 8698175 168232653 /nfs/dbraw/zinc/23/26/53/168232653.db2.gz OTOMCGZQGBZDMC-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 in-vitro ADAARN COc1cc(CC(C)=O)ccn1 83269732 168232672 /nfs/dbraw/zinc/23/26/72/168232672.db2.gz CZOXAEJHRIZNRX-UHFFFAOYSA-N 0 0 165.192 1.222 50 0 ADAARN COc1cc(C=O)cc(C)c1O 1402313 168232734 /nfs/dbraw/zinc/23/27/34/168232734.db2.gz MGJSDNCLGHCTIL-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN COc1cc(C=O)c(OC)cc1C=O 154985 168232779 /nfs/dbraw/zinc/23/27/79/168232779.db2.gz YSIIHTHHMPYKFP-UHFFFAOYSA-N 0 0 194.186 1.329 50 0 in-vitro ADAARN COc1cc(C=O)c(O)c(C=O)c1 3208800 168232867 /nfs/dbraw/zinc/23/28/67/168232867.db2.gz OVNKSOTVZGNSRK-UHFFFAOYSA-N 0 0 180.159 1.026 50 0 ADAARN COc1cc(C)nc(C=O)c1 39062157 168232897 /nfs/dbraw/zinc/23/28/97/168232897.db2.gz VIGBXFGFNDLMIX-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1cc(C=O)cnc1C 39062105 168232910 /nfs/dbraw/zinc/23/29/10/168232910.db2.gz CPELXSLBBSBWNO-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1cc(C)nn1C(C)(C)C 95829577 168232912 /nfs/dbraw/zinc/23/29/12/168232912.db2.gz VDPAJGJTHFQGSS-UHFFFAOYSA-N 0 0 168.240 1.955 50 0 in-vitro ADAARN COc1cc(C)nc(Cl)n1 12654451 168232928 /nfs/dbraw/zinc/23/29/28/168232928.db2.gz HBGCZKKCKKDPOI-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 in-vitro ADAARN COc1cc(C=O)c(OC)cc1C 2578408 168232941 /nfs/dbraw/zinc/23/29/41/168232941.db2.gz LRSRTWLEJBIAIT-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 biogenic,in-vitro ADAARN COc1cc(C=O)cc(OC)c1OC 2504375 168233057 /nfs/dbraw/zinc/23/30/57/168233057.db2.gz OPHQOIGEOHXOGX-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 biogenic,in-vitro ADAARN COc1cc(CC(C)=O)ccc1F 2386135 168233059 /nfs/dbraw/zinc/23/30/59/168233059.db2.gz FWCBIWDGDUXKKQ-UHFFFAOYSA-N 0 0 182.194 1.966 50 0 ADAARN COc1cc(C)ccc1N 5160498 168233063 /nfs/dbraw/zinc/23/30/63/168233063.db2.gz CJJLEUQMMMLOFI-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1cc(C=O)cc(Cl)n1 33369613 168233102 /nfs/dbraw/zinc/23/31/02/168233102.db2.gz JGLUGWCEIUZBED-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 ADAARN COc1cc(CC(C)=O)cc(OC)c1 1636571 168233137 /nfs/dbraw/zinc/23/31/37/168233137.db2.gz BKWQFIARUMVMFF-UHFFFAOYSA-N 0 0 194.230 1.835 50 0 in-vitro ADAARN COc1cc(CO)ccc1C 28278665 168233403 /nfs/dbraw/zinc/23/34/03/168233403.db2.gz SHVDSQSUDVJXEY-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1cc(CO)c(F)c(F)c1C 98210756 168233455 /nfs/dbraw/zinc/23/34/55/168233455.db2.gz FIASVGPJRFNWEL-UHFFFAOYSA-N 0 0 188.173 1.774 50 0 ADAARN COc1cc(Cl)nc(OC)n1 399489 168233473 /nfs/dbraw/zinc/23/34/73/168233473.db2.gz JHNRTJRDRWKAIW-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 in-vitro ADAARN COc1cc(Cl)nc(N(C)C)n1 168278 168233509 /nfs/dbraw/zinc/23/35/09/168233509.db2.gz JPMVSOQQUQLZJU-UHFFFAOYSA-N 0 0 187.630 1.205 50 0 ADAARN COc1cc(CCO)cc(OC)c1 1674461 168233522 /nfs/dbraw/zinc/23/35/22/168233522.db2.gz UGODKVFPYBAMPX-UHFFFAOYSA-N 0 0 182.219 1.239 50 0 ADAARN COc1cc(Cl)nc(Cl)n1 5357707 168233581 /nfs/dbraw/zinc/23/35/81/168233581.db2.gz ZSNZDRHTTWBNGI-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 ADAARN COc1cc(CO)ccc1OC(C)C 8727694 168233593 /nfs/dbraw/zinc/23/35/93/168233593.db2.gz POPYAKQHQXEJKE-UHFFFAOYSA-N 0 0 196.246 1.975 50 0 ADAARN COc1cc(Cl)cnc1N 65337527 168233623 /nfs/dbraw/zinc/23/36/23/168233623.db2.gz CKFFRODMHNJVSQ-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cc(Cl)nc(C)n1 52834828 168233627 /nfs/dbraw/zinc/23/36/27/168233627.db2.gz GHMCOGKFWUYJTF-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 in-vitro ADAARN COc1cc(Cl)c(OC)nn1 140654855 168233696 /nfs/dbraw/zinc/23/36/96/168233696.db2.gz RQKAUHCNLNWUOO-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 ADAARN COc1cc(CO)ccc1F 2563643 168233705 /nfs/dbraw/zinc/23/37/05/168233705.db2.gz FZEDGSMVRLKUOQ-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1cc(CO)cc(Cl)c1O 410300 168233733 /nfs/dbraw/zinc/23/37/33/168233733.db2.gz VQEZBFOBPUKDGM-UHFFFAOYSA-N 0 0 188.610 1.547 50 0 in-vitro ADAARN COc1cc(Cl)c(OC)cc1N 403975 168233775 /nfs/dbraw/zinc/23/37/75/168233775.db2.gz YGUFQYGSBVXPMC-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 in-vitro ADAARN COc1cc(Cl)c[nH]c1=O 33637141 168233822 /nfs/dbraw/zinc/23/38/22/168233822.db2.gz YERTYULGRITLAF-UHFFFAOYSA-N 0 0 159.572 1.037 50 0 ADAARN COc1cc(Cl)cnc1OC 38536922 168233824 /nfs/dbraw/zinc/23/38/24/168233824.db2.gz ZIWLHIOCWSARHW-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 in-vitro ADAARN COc1cc(Cl)cc(N)n1 238418123 168233900 /nfs/dbraw/zinc/23/39/00/168233900.db2.gz QZOGZABARPOLKT-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1cc(Cl)cc(C(=O)CN)c1 98210447 168233940 /nfs/dbraw/zinc/23/39/40/168233940.db2.gz KHERFHXMXZPIPF-UHFFFAOYSA-N 0 0 199.637 1.490 50 0 ADAARN COc1cc(CNC(C)=O)ccc1O 32233267 168233980 /nfs/dbraw/zinc/23/39/80/168233980.db2.gz KXHHDIOOTMACMM-UHFFFAOYSA-N 0 0 195.218 1.037 50 0 in-vitro ADAARN COc1cc(CO)cc(Cl)n1 21987805 168233999 /nfs/dbraw/zinc/23/39/99/168233999.db2.gz LGAAPDVGNCACDI-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COc1cc(Cl)nc(OC)c1 40435347 168234032 /nfs/dbraw/zinc/23/40/32/168234032.db2.gz LEDKCAQIDLSIDL-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 in-vitro ADAARN COc1cc(Cl)c(N)c(OC)c1 2380595 168234050 /nfs/dbraw/zinc/23/40/50/168234050.db2.gz IHGSJUGRPUIDRO-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 in-vitro ADAARN COc1cc(CO)ccc1Cl 83119801 168234100 /nfs/dbraw/zinc/23/41/00/168234100.db2.gz QLZSSNHHXWSELG-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1cc(Cl)cc(OC)n1 40435348 168234223 /nfs/dbraw/zinc/23/42/23/168234223.db2.gz SYZFRLLLGRSLAB-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 ADAARN COc1cc(Cl)ccn1 8698219 168234225 /nfs/dbraw/zinc/23/42/25/168234225.db2.gz WTDUQQXDOAPXAQ-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1cc(CCCO)ccc1C 34596725 168234234 /nfs/dbraw/zinc/23/42/34/168234234.db2.gz XHUFCXIYFOCUDO-UHFFFAOYSA-N 0 0 180.247 1.929 50 0 ADAARN COc1cc(Cl)nc(SC)n1 33978588 168234353 /nfs/dbraw/zinc/23/43/53/168234353.db2.gz FNYLFWGITLMOHA-UHFFFAOYSA-N 0 0 190.655 1.861 50 0 ADAARN COc1cc(CCCO)ccc1O 1531840 168234422 /nfs/dbraw/zinc/23/44/22/168234422.db2.gz MWOMNLDJNQWJMK-UHFFFAOYSA-N 0 0 182.219 1.326 50 0 biogenic,in-vitro ADAARN COc1cc(CCO)cc(F)c1F 44380691 168234449 /nfs/dbraw/zinc/23/44/49/168234449.db2.gz PAQVHJGMGKLKSH-UHFFFAOYSA-N 0 0 188.173 1.508 50 0 ADAARN COc1cc(Cl)cc(CO)c1 91301580 168234463 /nfs/dbraw/zinc/23/44/63/168234463.db2.gz OELQQMWFPQWRGF-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1cc(CO)cc(OC)c1OC 164563 168234475 /nfs/dbraw/zinc/23/44/75/168234475.db2.gz QPHLRCUCFDXGLY-UHFFFAOYSA-N 0 0 198.218 1.205 50 0 biogenic,in-vitro ADAARN COc1cc(Cl)ccc1N 2041191 168234561 /nfs/dbraw/zinc/23/45/61/168234561.db2.gz WOXLPNAOCCIZGP-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1cc(Cl)ccc1CO 403428 168234603 /nfs/dbraw/zinc/23/46/03/168234603.db2.gz AXXPZAITCCIOIA-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1cc(Cl)cc(C=O)c1O 2573073 168234639 /nfs/dbraw/zinc/23/46/39/168234639.db2.gz PQKYPMGTDHNSRL-UHFFFAOYSA-N 0 0 186.594 1.867 50 0 ADAARN COc1cc(CO)cc(OC)c1 388570 168234678 /nfs/dbraw/zinc/23/46/78/168234678.db2.gz AUDBREYGQOXIFT-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 biogenic,in-vitro ADAARN COc1cc(F)c(OC)cc1F 395495 168234911 /nfs/dbraw/zinc/23/49/11/168234911.db2.gz QNQUBUBFPGHXAL-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 in-vitro ADAARN COc1cc(F)c(F)cc1N 38530076 168234918 /nfs/dbraw/zinc/23/49/18/168234918.db2.gz JGCKFBTYRYSVJG-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1cc(F)c(C=O)cc1F 36047157 168234922 /nfs/dbraw/zinc/23/49/22/168234922.db2.gz DCGKDDVUUMOTDH-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1cc(N)c(F)cc1F 8729943 168234950 /nfs/dbraw/zinc/23/49/50/168234950.db2.gz GTDAGSPNFKGGKU-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1cc(F)ccc1N 16159540 168234966 /nfs/dbraw/zinc/23/49/66/168234966.db2.gz BNRRMRUVYDETQC-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1cc(N)c(N)cc1Cl 71289247 168234986 /nfs/dbraw/zinc/23/49/86/168234986.db2.gz NYNSGFOMPNKBGG-UHFFFAOYSA-N 0 0 172.615 1.513 50 0 in-vitro ADAARN COc1cc(F)ccc1NN 75542402 168234998 /nfs/dbraw/zinc/23/49/98/168234998.db2.gz FLMGLSHOOYYVNP-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 in-vitro ADAARN COc1cc(F)c(F)cc1O 39088840 168235005 /nfs/dbraw/zinc/23/50/05/168235005.db2.gz KDAYMGAXHSBAAJ-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1cc(N(C)C)ccc1N 5479623 168235022 /nfs/dbraw/zinc/23/50/22/168235022.db2.gz PXABZNHUEJWLMA-UHFFFAOYSA-N 0 0 166.224 1.343 50 0 in-vitro ADAARN COc1cc(F)cnc1Cl 95763688 168235043 /nfs/dbraw/zinc/23/50/43/168235043.db2.gz YLLPKZZZTACMIO-UHFFFAOYSA-N 0 0 161.563 1.883 50 0 ADAARN COc1cc(N)cc(-n2cccn2)c1 87800437 168235121 /nfs/dbraw/zinc/23/51/21/168235121.db2.gz ZJNRSFXUCSHPCS-UHFFFAOYSA-N 0 0 189.218 1.463 50 0 in-vitro ADAARN COc1cc(F)c(F)cc1C=O 12359239 168235132 /nfs/dbraw/zinc/23/51/32/168235132.db2.gz ZCLXUHQRYFUSLE-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1cc(N)c(F)c(F)c1C 98211542 168235141 /nfs/dbraw/zinc/23/51/41/168235141.db2.gz QCLYOEBUNYACDX-UHFFFAOYSA-N 0 0 173.162 1.864 50 0 ADAARN COc1cc(F)c(F)cc1OC 389790 168235151 /nfs/dbraw/zinc/23/51/51/168235151.db2.gz WWAOVLXLTJXDGS-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 in-vitro ADAARN COc1cc(F)c(N)c(F)c1 2527845 168235221 /nfs/dbraw/zinc/23/52/21/168235221.db2.gz HQBURSNJKAITGQ-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1cc(F)c(C(N)=O)cc1F 83256229 168235226 /nfs/dbraw/zinc/23/52/26/168235226.db2.gz RBDDPQHVPBQFBP-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1cc(F)cc(OC)c1F 263623046 168235268 /nfs/dbraw/zinc/23/52/68/168235268.db2.gz DDXZXANZEOKIDC-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 ADAARN COc1cc(N)c(Cl)cn1 71256005 168235271 /nfs/dbraw/zinc/23/52/71/168235271.db2.gz SPWQQXAMSSCSSH-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cc(Cl)ncc1C=O 85436257 168235289 /nfs/dbraw/zinc/23/52/89/168235289.db2.gz MJKBQIXGOHBBFO-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 ADAARN COc1cc(N(C)C)ccc1C=O 1583074 168235293 /nfs/dbraw/zinc/23/52/93/168235293.db2.gz HGDRXADJVGVGBC-UHFFFAOYSA-N 0 0 179.219 1.574 50 0 ADAARN COc1cc(N)c(O)cc1Cl 143366105 168235309 /nfs/dbraw/zinc/23/53/09/168235309.db2.gz RDFIUQJNELYXKG-UHFFFAOYSA-N 0 0 173.599 1.636 50 0 ADAARN COc1cc(F)cc(CO)c1 16158697 168235380 /nfs/dbraw/zinc/23/53/80/168235380.db2.gz AKNFFYDXPZERQS-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1cc(N)c2cc[nH]c2c1 14983762 168235383 /nfs/dbraw/zinc/23/53/83/168235383.db2.gz XJGBKRSMCOBAPD-UHFFFAOYSA-N 0 0 162.192 1.759 50 0 in-vitro ADAARN COc1cc(F)c(C=O)c(F)c1 2599170 168235436 /nfs/dbraw/zinc/23/54/36/168235436.db2.gz ZYABCGOTMDPUDD-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 ADAARN COc1cc(F)c(F)cc1C(N)=O 39712988 168235438 /nfs/dbraw/zinc/23/54/38/168235438.db2.gz WDKZXTWIIXLENC-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1cc(F)cc(C=O)c1 16158694 168235463 /nfs/dbraw/zinc/23/54/63/168235463.db2.gz IBKNUJGSSUDSSJ-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1cc(F)c(C(N)=O)c(F)c1 2243356 168235487 /nfs/dbraw/zinc/23/54/87/168235487.db2.gz FBRDIJHNSYWYIR-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1cc(F)c2c[nH]nc2c1 14984137 168235490 /nfs/dbraw/zinc/23/54/90/168235490.db2.gz LBQJKJFSQIFIQF-UHFFFAOYSA-N 0 0 166.155 1.711 50 0 in-vitro ADAARN COc1cc(Cl)ncn1 730496 168235498 /nfs/dbraw/zinc/23/54/98/168235498.db2.gz KLJGSQVYUGQOAW-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1cc(N)c(Cl)cc1OC 12505156 168235527 /nfs/dbraw/zinc/23/55/27/168235527.db2.gz LRNKEBRHHZJMCX-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 in-vitro ADAARN COc1cc(F)c2c(=O)[nH]cnc2c1 169241558 168235538 /nfs/dbraw/zinc/23/55/38/168235538.db2.gz VWAQAXQCMOLAKY-UHFFFAOYSA-N 0 0 194.165 1.071 50 0 ADAARN COc1cc(F)cc(N(C)C)c1 67792688 168235550 /nfs/dbraw/zinc/23/55/50/168235550.db2.gz ZMTVPYLLGOBCHA-UHFFFAOYSA-N 0 0 169.199 1.900 50 0 ADAARN COc1cc(F)c(F)cc1CO 39712989 168235567 /nfs/dbraw/zinc/23/55/67/168235567.db2.gz IRMOMFYKRNGTIW-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1cc(F)c(O)c(F)c1 2527849 168235573 /nfs/dbraw/zinc/23/55/73/168235573.db2.gz MGCPGVDPXCHXGO-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1cc(F)c(CO)c(F)c1 2527846 168235576 /nfs/dbraw/zinc/23/55/76/168235576.db2.gz NQCOOQYMRMQAJT-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1cc(N)c(F)cc1OC 32210216 168235594 /nfs/dbraw/zinc/23/55/94/168235594.db2.gz LDYNLRCFVQFFNO-UHFFFAOYSA-N 0 0 171.171 1.425 50 0 in-vitro ADAARN COc1cc(F)nc(F)c1 72284046 168235649 /nfs/dbraw/zinc/23/56/49/168235649.db2.gz HRTFKBJLWDISRQ-UHFFFAOYSA-N 0 0 145.108 1.368 50 0 ADAARN COc1cc(F)cc(OC)c1 409389 168235655 /nfs/dbraw/zinc/23/56/55/168235655.db2.gz IWFKMNAEFPEIOY-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1cc(F)ccc1O 403476 168235693 /nfs/dbraw/zinc/23/56/93/168235693.db2.gz OULGLTLTWBZBLO-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1cc(N)c2[nH]ccc2c1 14986031 168235741 /nfs/dbraw/zinc/23/57/41/168235741.db2.gz XHPLRMVEESXSPO-UHFFFAOYSA-N 0 0 162.192 1.759 50 0 in-vitro ADAARN COc1cc(N)c(C)cc1C 136256544 168235756 /nfs/dbraw/zinc/23/57/56/168235756.db2.gz NBSCXIYYCHVKDV-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 in-vitro ADAARN COc1cc(F)c(N)cc1F 39088785 168235761 /nfs/dbraw/zinc/23/57/61/168235761.db2.gz XAQBYYZISMYWAO-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1cc(Cl)ncc1CO 85436254 168235830 /nfs/dbraw/zinc/23/58/30/168235830.db2.gz STELNDMAIYYQSV-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 ADAARN COc1cc(F)c(C=O)cc1OC 2600060 168235862 /nfs/dbraw/zinc/23/58/62/168235862.db2.gz IBBYQNVXKFMSSI-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 in-vitro ADAARN COc1cc(Cl)ncc1N 83269255 168235870 /nfs/dbraw/zinc/23/58/70/168235870.db2.gz DOTGSGJAEQKRLN-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cc(N)c2ncccc2c1 403451 168235895 /nfs/dbraw/zinc/23/58/95/168235895.db2.gz YGGTVPCTAKYCSQ-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1cc(F)ccc1C=O 2512533 168235907 /nfs/dbraw/zinc/23/59/07/168235907.db2.gz PTKRQIRPNNIORO-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1cc(N)c(F)c(OC)c1 34529983 168235909 /nfs/dbraw/zinc/23/59/09/168235909.db2.gz ZHUWTVUANDGPRC-UHFFFAOYSA-N 0 0 171.171 1.425 50 0 ADAARN COc1cc(N)c(C(C)=O)cc1OC 154783 168235996 /nfs/dbraw/zinc/23/59/96/168235996.db2.gz KGKWXEGYKGTMAK-UHFFFAOYSA-N 0 0 195.218 1.489 50 0 in-vitro ADAARN COc1cc(Cl)nnc1Cl 333486 168236012 /nfs/dbraw/zinc/23/60/12/168236012.db2.gz ODKKBTJZLBPUGU-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1cc(F)ccn1 1584800 168236041 /nfs/dbraw/zinc/23/60/41/168236041.db2.gz RGWFJFBUHTUVMV-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1cc(F)cnc1F 263624512 168236046 /nfs/dbraw/zinc/23/60/46/168236046.db2.gz RFHAIYAEFFCRNX-UHFFFAOYSA-N 0 0 145.108 1.368 50 0 ADAARN COc1cc(N)c(Cl)cc1C=O 81173841 168236103 /nfs/dbraw/zinc/23/61/03/168236103.db2.gz FRPLOCDKNDMVOD-UHFFFAOYSA-N 0 0 185.610 1.743 50 0 ADAARN COc1cc(F)cc(F)c1N 97447167 168236149 /nfs/dbraw/zinc/23/61/49/168236149.db2.gz IVSJLVJUOYIZPO-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 ADAARN COc1cc(N)c(C)c(OC)c1 88190043 168236152 /nfs/dbraw/zinc/23/61/52/168236152.db2.gz XNCGHPSDJDLXOW-UHFFFAOYSA-N 0 0 167.208 1.594 50 0 in-vitro ADAARN COc1cc(F)cc(OC)c1C=O 34548508 168236164 /nfs/dbraw/zinc/23/61/64/168236164.db2.gz HOGUCRFULNNZBQ-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 in-vitro ADAARN COc1cc(F)cc(NN)c1 75772114 168236167 /nfs/dbraw/zinc/23/61/67/168236167.db2.gz OLLQOGDBHDEGPC-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 in-vitro ADAARN COc1cc(F)c2c(c1)CCC2=O 104468365 168236179 /nfs/dbraw/zinc/23/61/79/168236179.db2.gz FDNWTRIRARZLBG-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 in-vitro ADAARN COc1cc(F)c(O)cc1F 6380448 168236183 /nfs/dbraw/zinc/23/61/83/168236183.db2.gz UISDEEUTKIWISC-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1cc(N)c(C)cc1NC(C)=O 296769 168236214 /nfs/dbraw/zinc/23/62/14/168236214.db2.gz KFBCURBQARPDBF-UHFFFAOYSA-N 0 0 194.234 1.544 50 0 ADAARN COc1cc(N)c(C)cc1F 96304875 168236217 /nfs/dbraw/zinc/23/62/17/168236217.db2.gz YBFLAQPRXNBVQG-UHFFFAOYSA-N 0 0 155.172 1.725 50 0 in-vitro ADAARN COc1cc(F)c(C)cc1O 238346287 168236239 /nfs/dbraw/zinc/23/62/39/168236239.db2.gz KUKDPPPPSDXZTF-UHFFFAOYSA-N 0 0 156.156 1.848 50 0 ADAARN COc1cc(N)c2nc(N)sc2c1 20154410 168236249 /nfs/dbraw/zinc/23/62/49/168236249.db2.gz ZZXLVXIUIJDEKG-UHFFFAOYSA-N 0 0 195.247 1.469 50 0 in-vitro ADAARN COc1cc(N)c(OC)c(C)c1OC 145203167 168236258 /nfs/dbraw/zinc/23/62/58/168236258.db2.gz RMKTWEGESQSYBS-UHFFFAOYSA-N 0 0 197.234 1.603 50 0 in-vitro ADAARN COc1cc(F)cc(F)c1 409323 168236265 /nfs/dbraw/zinc/23/62/65/168236265.db2.gz OTGQPYSISUUHAF-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 ADAARN COc1cc(F)ccc1CO 2528602 168236289 /nfs/dbraw/zinc/23/62/89/168236289.db2.gz IPYORPJKBWEFRI-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1cc(F)cc(CO)c1OC 81990539 168236307 /nfs/dbraw/zinc/23/63/07/168236307.db2.gz VKQSDTPEPFXCTH-UHFFFAOYSA-N 0 0 186.182 1.335 50 0 ADAARN COc1cc(F)cc(F)c1C=O 96028671 168236314 /nfs/dbraw/zinc/23/63/14/168236314.db2.gz BLWLZXJCBNYJAP-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1cc(Cl)ncc1F 83269483 168236319 /nfs/dbraw/zinc/23/63/19/168236319.db2.gz OYQMZELAVIVTOM-UHFFFAOYSA-N 0 0 161.563 1.883 50 0 in-vitro ADAARN COc1cc(N)c(N)cc1C 22056668 168236331 /nfs/dbraw/zinc/23/63/31/168236331.db2.gz CVHJSFQVNCVUQP-UHFFFAOYSA-N 0 0 152.197 1.168 50 0 in-vitro ADAARN COc1cc(F)ccc1F 2584353 168236348 /nfs/dbraw/zinc/23/63/48/168236348.db2.gz HUDMAQLYMUKZOZ-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 ADAARN COc1cc(N)c(Cl)c(OC)c1 98179104 168236383 /nfs/dbraw/zinc/23/63/83/168236383.db2.gz QAQJMSZWWPFNJB-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 in-vitro ADAARN COc1cc(O)cc(O)c1 1451 168236561 /nfs/dbraw/zinc/23/65/61/168236561.db2.gz HDVRLUFGYQYLFJ-UHFFFAOYSA-N 0 0 140.138 1.106 50 0 biogenic,in-man ADAARN COc1cc(O)c(OC)c2c1OCO2 65336652 168236626 /nfs/dbraw/zinc/23/66/26/168236626.db2.gz MVUASTOKPVAAGP-UHFFFAOYSA-N 0 0 198.174 1.138 50 0 ADAARN COc1cc(N)cc2cccnc12 22147942 168236694 /nfs/dbraw/zinc/23/66/94/168236694.db2.gz FOOUDKKEHNADTE-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1cc(O)cc(O)c1C(C)=O 14774720 168236714 /nfs/dbraw/zinc/23/67/14/168236714.db2.gz IETZAWFZIAOWQX-UHFFFAOYSA-N 0 0 182.175 1.309 50 0 endogenous,in-man ADAARN COc1cc(O)ccc1O 164619 168236791 /nfs/dbraw/zinc/23/67/91/168236791.db2.gz LAQYHRQFABOIFD-UHFFFAOYSA-N 0 0 140.138 1.106 50 0 in-vitro ADAARN COc1cc(O)cc(OC)c1C=O 2379824 168236803 /nfs/dbraw/zinc/23/68/03/168236803.db2.gz HZWPJAZIRZFCGX-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 in-vitro ADAARN COc1cc(N)ccc1N1CCCC1 19094189 168236808 /nfs/dbraw/zinc/23/68/08/168236808.db2.gz YVEZBGKUTDESAG-UHFFFAOYSA-N 0 0 192.262 1.878 50 0 in-vitro ADAARN COc1cc(N)cc(Cl)c1 5732445 168236810 /nfs/dbraw/zinc/23/68/10/168236810.db2.gz XLAVBRTYEPFKSD-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1cc(N)ncc1Cl 38530089 168236811 /nfs/dbraw/zinc/23/68/11/168236811.db2.gz FXVNVJFNMIOKOL-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cc(N)nc(Cl)c1 91301707 168236839 /nfs/dbraw/zinc/23/68/39/168236839.db2.gz FCGMZVCWMJGMRF-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1cc(N)ccc1N(C)C 45958840 168236847 /nfs/dbraw/zinc/23/68/47/168236847.db2.gz GFDZRCXMNOLATO-UHFFFAOYSA-N 0 0 166.224 1.343 50 0 ADAARN COc1cc(NC(C)=O)ccc1O 22062048 168236875 /nfs/dbraw/zinc/23/68/75/168236875.db2.gz KIZWIAQUWRXFNC-UHFFFAOYSA-N 0 0 181.191 1.359 50 0 in-vitro ADAARN COc1cc(N)ccc1NC(C)=O 1577067 168236885 /nfs/dbraw/zinc/23/68/85/168236885.db2.gz ZMVYKWOITGSLDV-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 in-vitro ADAARN COc1cc(O)c(C=O)cc1F 211756251 168236894 /nfs/dbraw/zinc/23/68/94/168236894.db2.gz RTVJRZMNNIHDFJ-UHFFFAOYSA-N 0 0 170.139 1.352 50 0 ADAARN COc1cc(N)ccc1-c1cnco1 2518269 168236898 /nfs/dbraw/zinc/23/68/98/168236898.db2.gz KYCMMXMEXWSPCV-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 in-vivo ADAARN COc1cc(=O)cc(C(F)(F)F)[nH]1 238393958 168236914 /nfs/dbraw/zinc/23/69/14/168236914.db2.gz BTISSKSFTNWHOQ-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1cc(=O)c(Cl)c[nH]1 90411266 168236958 /nfs/dbraw/zinc/23/69/58/168236958.db2.gz UGRXQMRKJKJLHX-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 ADAARN COc1cc(N)ccc1C(C)=O 75844361 168236994 /nfs/dbraw/zinc/23/69/94/168236994.db2.gz WSESDZHLGIIHPS-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 in-vitro ADAARN COc1cc(N)cc(OC)c1OC 157583 168237026 /nfs/dbraw/zinc/23/70/26/168237026.db2.gz XEFRNCLPPFDWAC-UHFFFAOYSA-N 0 0 183.207 1.295 50 0 in-vitro ADAARN COc1cc(N)cc(OC)c1Cl 116231087 168237060 /nfs/dbraw/zinc/23/70/60/168237060.db2.gz SGDVJEPMJMYMEV-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 ADAARN COc1cc(N)ccc1C 2018427 168237080 /nfs/dbraw/zinc/23/70/80/168237080.db2.gz ONADZNBSLRAJFW-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1cc(N)cc2[nH]ccc12 14909841 168237140 /nfs/dbraw/zinc/23/71/40/168237140.db2.gz OMDJRLJKLOICLC-UHFFFAOYSA-N 0 0 162.192 1.759 50 0 in-vitro ADAARN COc1cc(O)c2c(c1)COC2=O 384864 168237157 /nfs/dbraw/zinc/23/71/57/168237157.db2.gz DQVAVEZQPWBKEW-UHFFFAOYSA-N 0 0 180.159 1.071 50 0 ADAARN COc1cc(N)ccc1SC 32208578 168237160 /nfs/dbraw/zinc/23/71/60/168237160.db2.gz HGLLVRIWMKISPS-UHFFFAOYSA-N 0 0 169.249 1.999 50 0 in-vitro ADAARN COc1cc(NC(C)=O)cc(OC)c1 83715 168237191 /nfs/dbraw/zinc/23/71/91/168237191.db2.gz OKOWOYJLYGCVSF-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1cc(N)nc(C(F)(F)F)n1 32232465 168237215 /nfs/dbraw/zinc/23/72/15/168237215.db2.gz SGZDLGRZPGQUDE-UHFFFAOYSA-N 0 0 193.128 1.086 50 0 ADAARN COc1cc(O)ccc1C(C)=O 4166509 168237220 /nfs/dbraw/zinc/23/72/20/168237220.db2.gz XPHIPEXPAGCEBM-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 biogenic,in-vitro ADAARN COc1cc(N)cc2c1OCO2 36559134 168237251 /nfs/dbraw/zinc/23/72/51/168237251.db2.gz PZADKBSFHWDDNH-UHFFFAOYSA-N 0 0 167.164 1.006 50 0 ADAARN COc1cc(O)c(C)c(O)c1C(C)=O 481559 168237304 /nfs/dbraw/zinc/23/73/04/168237304.db2.gz RFKMWWMZUHXFBA-UHFFFAOYSA-N 0 0 196.202 1.617 50 0 biogenic,in-vitro ADAARN COc1cc(N)cc(OC)c1C 39278976 168237345 /nfs/dbraw/zinc/23/73/45/168237345.db2.gz ILVRAUPHOFUERY-UHFFFAOYSA-N 0 0 167.208 1.594 50 0 in-vitro ADAARN COc1cc(O)cc(F)c1 42750098 168237378 /nfs/dbraw/zinc/23/73/78/168237378.db2.gz CHSGINYGAPVVLG-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1cc(N)cc(OC)c1 164493 168237397 /nfs/dbraw/zinc/23/73/97/168237397.db2.gz WNRGWPVJGDABME-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 in-vitro ADAARN COc1cc(O)cc(C(C)=O)c1 95764578 168237485 /nfs/dbraw/zinc/23/74/85/168237485.db2.gz WLBARKHMXDVUIA-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 in-vitro ADAARN COc1cc(O)cnc1Cl 95630951 168237491 /nfs/dbraw/zinc/23/74/91/168237491.db2.gz BDRZASDJWOUJSZ-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 in-vitro ADAARN COc1cc(NC(N)=O)cc(OC)c1 19393907 168237506 /nfs/dbraw/zinc/23/75/06/168237506.db2.gz OFORBVAXPXPQPI-UHFFFAOYSA-N 0 0 196.206 1.194 50 0 ADAARN COc1cc(N)ccc1F 2567174 168237509 /nfs/dbraw/zinc/23/75/09/168237509.db2.gz XAACOEWSHBIFGJ-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1cc(N)cnc1Cl 72202825 168237574 /nfs/dbraw/zinc/23/75/74/168237574.db2.gz FJKVNEBFHWMVGF-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1cc(N)cc2c1OCCO2 75570441 168237615 /nfs/dbraw/zinc/23/76/15/168237615.db2.gz CHMDOXNQIAUCIE-UHFFFAOYSA-N 0 0 181.191 1.049 50 0 ADAARN COc1cc(O)ccc1F 21297527 168237630 /nfs/dbraw/zinc/23/76/30/168237630.db2.gz WZUOZXFYRZFFEW-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1cc(O)c(C(C)=O)c(OC)c1 157077 168237643 /nfs/dbraw/zinc/23/76/43/168237643.db2.gz FBUBVLUPUDBFME-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 endogenous,in-man ADAARN COc1cc(N)cc(F)c1F 115277862 168237657 /nfs/dbraw/zinc/23/76/57/168237657.db2.gz GZCZNZZULSBCQG-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1cc(NC(N)=O)ccc1F 162917745 168237664 /nfs/dbraw/zinc/23/76/64/168237664.db2.gz YTBKBDHYTWXGKH-UHFFFAOYSA-N 0 0 184.170 1.325 50 0 ADAARN COc1cc(O)cc(F)c1F 238394430 168237714 /nfs/dbraw/zinc/23/77/14/168237714.db2.gz OJXFNBJURUJZBO-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 ADAARN COc1cc(NN)ccc1F 39088661 168237735 /nfs/dbraw/zinc/23/77/35/168237735.db2.gz ORDIEGUJHNVCFW-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 in-vitro ADAARN COc1cc(O)c(C(C)=O)cc1OC 93665 168237748 /nfs/dbraw/zinc/23/77/48/168237748.db2.gz KEQHBVWVKYHDCS-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 biogenic,in-vitro ADAARN COc1cc(N)cc(Cl)n1 84226134 168237750 /nfs/dbraw/zinc/23/77/50/168237750.db2.gz FZGUZYNTDPJNLS-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1cc(O)c(C=O)cc1C 75547032 168237809 /nfs/dbraw/zinc/23/78/09/168237809.db2.gz JIJCMVYESVILGN-UHFFFAOYSA-N 0 0 166.176 1.522 50 0 ADAARN COc1cc(N)ccc1OC1COC1 71791930 168237812 /nfs/dbraw/zinc/23/78/12/168237812.db2.gz BVZFUWPSJLACQK-UHFFFAOYSA-N 0 0 195.218 1.055 50 0 ADAARN COc1cc(N)ccc1OC(F)F 2534307 168237821 /nfs/dbraw/zinc/23/78/21/168237821.db2.gz CLSNBEFSMXTGLV-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 in-vitro ADAARN COc1cc(O)c(C=O)c(Cl)c1 96024900 168237827 /nfs/dbraw/zinc/23/78/27/168237827.db2.gz XLXMDMGOYNUVQL-UHFFFAOYSA-N 0 0 186.594 1.867 50 0 in-vitro ADAARN COc1cc(O)c(C=O)cc1OC 3199416 168237856 /nfs/dbraw/zinc/23/78/56/168237856.db2.gz XIKGRPKDQDFXLF-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 in-vitro ADAARN COc1cc(O)c(C=O)c(OC)c1 155425 168237881 /nfs/dbraw/zinc/23/78/81/168237881.db2.gz FQRQWPNYJOFDLO-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 in-vitro ADAARN COc1cc(N)cc(F)c1 2555192 168237894 /nfs/dbraw/zinc/23/78/94/168237894.db2.gz BHWSRJOKTBUWBN-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1cc(NN)ccc1Cl 98209745 168237909 /nfs/dbraw/zinc/23/79/09/168237909.db2.gz USXUXYRPFUUSMV-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 in-vitro ADAARN COc1cc(O)c2ncccc2c1 39089907 168237928 /nfs/dbraw/zinc/23/79/28/168237928.db2.gz NAKFRQULMGLXBT-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN COc1cc(O)cc(C=O)c1 13481365 168237953 /nfs/dbraw/zinc/23/79/53/168237953.db2.gz FGQOOHJZONJGDT-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 ADAARN COc1cc(O)cc(OC)c1OC 405113 168237968 /nfs/dbraw/zinc/23/79/68/168237968.db2.gz VTCDZPUMZAZMSB-UHFFFAOYSA-N 0 0 184.191 1.418 50 0 biogenic,in-vitro ADAARN COc1cc(N)ccc1Cl 2567837 168237971 /nfs/dbraw/zinc/23/79/71/168237971.db2.gz LNKBDFVSILQKSI-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1cc(O)c(OC)cc1O 5051884 168238035 /nfs/dbraw/zinc/23/80/35/168238035.db2.gz GLJCPHKWYYCHCQ-UHFFFAOYSA-N 0 0 170.164 1.115 50 0 ADAARN COc1cc(NC(C)=O)ccc1N 390171 168238042 /nfs/dbraw/zinc/23/80/42/168238042.db2.gz UFZGWYKCLSCGHV-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 in-vitro ADAARN COc1cc(N2CCCC2)ccc1N 74938140 168238055 /nfs/dbraw/zinc/23/80/55/168238055.db2.gz WXAZXNWXHHFVQL-UHFFFAOYSA-N 0 0 192.262 1.878 50 0 ADAARN COc1cc(O)cc(OC)c1O 1681321 168238066 /nfs/dbraw/zinc/23/80/66/168238066.db2.gz GXAVBFNRWXCOPY-UHFFFAOYSA-N 0 0 170.164 1.115 50 0 in-vitro ADAARN COc1cc(O)ccc1C 34467116 168238071 /nfs/dbraw/zinc/23/80/71/168238071.db2.gz SOYWOKSOKVRZRZ-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1cc(O)c(C=O)cc1Cl 62701890 168238084 /nfs/dbraw/zinc/23/80/84/168238084.db2.gz ZZMHVBPSRKMWLT-UHFFFAOYSA-N 0 0 186.594 1.867 50 0 in-vitro ADAARN COc1cc(O)c(C(C)=O)c(O)c1 900185 168238107 /nfs/dbraw/zinc/23/81/07/168238107.db2.gz GKSGTWUNURZTKD-UHFFFAOYSA-N 0 0 182.175 1.309 50 0 endogenous,in-man ADAARN COc1cc(N)cc2sc(N)nc12 247956 168238143 /nfs/dbraw/zinc/23/81/43/168238143.db2.gz CYICLOPCYFOPRK-UHFFFAOYSA-N 0 0 195.247 1.469 50 0 ADAARN COc1cc(O)cc(OC)c1 388212 168238151 /nfs/dbraw/zinc/23/81/51/168238151.db2.gz XQDNFAMOIPNVES-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 biogenic,in-man ADAARN COc1cc(O)c2c(c1)CCC2=O 72202801 168238243 /nfs/dbraw/zinc/23/82/43/168238243.db2.gz VQCOEQAJRBAKJT-UHFFFAOYSA-N 0 0 178.187 1.530 50 0 in-vitro ADAARN COc1cc(O)c(C(C)=O)c(O)c1C 14814034 168238250 /nfs/dbraw/zinc/23/82/50/168238250.db2.gz LWIPTFGZKUVFKC-UHFFFAOYSA-N 0 0 196.202 1.617 50 0 biogenic ADAARN COc1cc(OC)c(OC)cc1O 64034009 168238426 /nfs/dbraw/zinc/23/84/26/168238426.db2.gz QUPHIMRKLSEULX-UHFFFAOYSA-N 0 0 184.191 1.418 50 0 in-vitro ADAARN COc1cc(OC)c(OC)c(OC)c1 1640886 168238546 /nfs/dbraw/zinc/23/85/46/168238546.db2.gz OIHYPOOSWQXFMZ-UHFFFAOYSA-N 0 0 198.218 1.721 50 0 in-vitro ADAARN COc1cc(OC)c(N)cc1C 39338501 168238616 /nfs/dbraw/zinc/23/86/16/168238616.db2.gz QYMODTQQSQJFJQ-UHFFFAOYSA-N 0 0 167.208 1.594 50 0 ADAARN COc1cc(OC)c(F)cc1N 40571634 168238641 /nfs/dbraw/zinc/23/86/41/168238641.db2.gz QOIDQMOZTRAYET-UHFFFAOYSA-N 0 0 171.171 1.425 50 0 in-vitro ADAARN COc1cc([C@@H](C)O)ccc1O 1433191 168238659 /nfs/dbraw/zinc/23/86/59/168238659.db2.gz BDRRAMWDUCXAKG-ZCFIWIBFSA-N 0 0 168.192 1.454 50 0 in-vitro ADAARN COc1cc(OC)c(C)c(N)c1C 44126611 168238667 /nfs/dbraw/zinc/23/86/67/168238667.db2.gz SBTITZJALSPJLC-UHFFFAOYSA-N 0 0 181.235 1.903 50 0 ADAARN COc1cc(OC)cc(C(N)=S)c1 2540611 168238688 /nfs/dbraw/zinc/23/86/88/168238688.db2.gz TXHRWTBNPOCFIT-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 ADAARN COc1cc(OC)cc([C@@H](C)O)c1 38234761 168238691 /nfs/dbraw/zinc/23/86/91/168238691.db2.gz PZBLFTYDFZODAW-SSDOTTSWSA-N 0 0 182.219 1.757 50 0 ADAARN COc1cc(OC)c2c(c1)C(=O)OC2 384867 168238699 /nfs/dbraw/zinc/23/86/99/168238699.db2.gz FJPMLTZXTKBVKX-UHFFFAOYSA-N 0 0 194.186 1.374 50 0 in-vitro ADAARN COc1cc(OC)c(C=O)c(OC)c1 32312 168238715 /nfs/dbraw/zinc/23/87/15/168238715.db2.gz CRBZVDLXAIFERF-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 biogenic,in-vitro ADAARN COc1cc(OC)c(OC)cc1OC 1727807 168238878 /nfs/dbraw/zinc/23/88/78/168238878.db2.gz JUVJUCAKSWHQEE-UHFFFAOYSA-N 0 0 198.218 1.721 50 0 ADAARN COc1cc(OC)c(N)c(OC)c1 153249 168238888 /nfs/dbraw/zinc/23/88/88/168238888.db2.gz FNSAKXLEFPFZOM-UHFFFAOYSA-N 0 0 183.207 1.295 50 0 in-vitro ADAARN COc1cc(OC)c(OC)nc1OC 39117429 168238958 /nfs/dbraw/zinc/23/89/58/168238958.db2.gz OVTWPLXLOLLTBO-UHFFFAOYSA-N 0 0 199.206 1.116 50 0 in-vitro ADAARN COc1cc(OC)cc(OCCO)c1 1842909 168238969 /nfs/dbraw/zinc/23/89/69/168238969.db2.gz WWCVTBASZDLZAC-UHFFFAOYSA-N 0 0 198.218 1.075 50 0 in-man ADAARN COc1cc(OC)c(OC)cc1N 36684062 168239025 /nfs/dbraw/zinc/23/90/25/168239025.db2.gz SXVWPPJHFOCGAD-UHFFFAOYSA-N 0 0 183.207 1.295 50 0 in-vitro ADAARN COc1cc(OC)cc(OC)c1 388241 168239046 /nfs/dbraw/zinc/23/90/46/168239046.db2.gz LKUDPHPHKOZXCD-UHFFFAOYSA-N 0 0 168.192 1.712 50 0 biogenic,in-man ADAARN COc1cc(OC)nc(Cl)n1 2564876 168239121 /nfs/dbraw/zinc/23/91/21/168239121.db2.gz PBEKEFWBLFBSGQ-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 in-vitro ADAARN COc1cc([C@H](C)O)cc(OC)c1O 34191107 168239161 /nfs/dbraw/zinc/23/91/61/168239161.db2.gz DDDDTTULEBRRJZ-LURJTMIESA-N 0 0 198.218 1.463 50 0 in-vitro ADAARN COc1cc(OC)c(C=O)cc1F 34115797 168239278 /nfs/dbraw/zinc/23/92/78/168239278.db2.gz QPJPELUSHAZZHM-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 in-vitro ADAARN COc1cc([C@@H](C)O)ccc1F 15442987 168239284 /nfs/dbraw/zinc/23/92/84/168239284.db2.gz OGBGGCJKDXCBGP-ZCFIWIBFSA-N 0 0 170.183 1.888 50 0 ADAARN COc1cc(OC)[nH]c(=S)n1 2567584 168239289 /nfs/dbraw/zinc/23/92/89/168239289.db2.gz PCVRHOZHSQQRMC-UHFFFAOYSA-N 0 0 172.209 1.156 50 0 in-vitro ADAARN COc1cc(OC)c(OC)cc1C=O 336939 168239324 /nfs/dbraw/zinc/23/93/24/168239324.db2.gz IAJBQAYHSQIQRE-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 endogenous,in-man ADAARN COc1cc([C@H](C)O)ccc1O 1433190 168239382 /nfs/dbraw/zinc/23/93/82/168239382.db2.gz BDRRAMWDUCXAKG-LURJTMIESA-N 0 0 168.192 1.454 50 0 in-vitro ADAARN COc1cc(SC)ccc1C(N)=O 5670123 168239425 /nfs/dbraw/zinc/23/94/25/168239425.db2.gz PZDVMUXJRNGNND-UHFFFAOYSA-N 0 0 197.259 1.516 50 0 ADAARN COc1cc(OC)c(Cl)cc1N 2571416 168239486 /nfs/dbraw/zinc/23/94/86/168239486.db2.gz OLCMNCWEUMBNIS-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 ADAARN COc1cc(OC)c(F)c(N)c1F 38434607 168239528 /nfs/dbraw/zinc/23/95/28/168239528.db2.gz SUXITUVUFUOAGT-UHFFFAOYSA-N 0 0 189.161 1.564 50 0 in-vitro ADAARN COc1cc(OC)c(F)cc1F 39276325 168239567 /nfs/dbraw/zinc/23/95/67/168239567.db2.gz INATUVGKCBFRFJ-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 ADAARN COc1cc(OC)cc(C(C)=O)c1 155371 168239575 /nfs/dbraw/zinc/23/95/75/168239575.db2.gz YJKHOUIVWKQRSL-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 biogenic,in-vitro ADAARN COc1cc(OC)cc(C(C)(C)O)c1 2583890 168239576 /nfs/dbraw/zinc/23/95/76/168239576.db2.gz HJWIHSLWFROGED-UHFFFAOYSA-N 0 0 196.246 1.931 50 0 ADAARN COc1cc([C@@H](C)O)cc(OC)c1O 2561225 168239583 /nfs/dbraw/zinc/23/95/83/168239583.db2.gz DDDDTTULEBRRJZ-ZCFIWIBFSA-N 0 0 198.218 1.463 50 0 in-vitro ADAARN COc1cc(OC)c(O)c(OC)c1 2566113 168239618 /nfs/dbraw/zinc/23/96/18/168239618.db2.gz HSJYYLNJWGKZMD-UHFFFAOYSA-N 0 0 184.191 1.418 50 0 in-vitro ADAARN COc1cc(SC)ccc1N 72266678 168239629 /nfs/dbraw/zinc/23/96/29/168239629.db2.gz WPSKJCXEBQDCHJ-UHFFFAOYSA-N 0 0 169.249 1.999 50 0 in-vitro ADAARN COc1cc([C@H](C)O)ccc1F 15442988 168239644 /nfs/dbraw/zinc/23/96/44/168239644.db2.gz OGBGGCJKDXCBGP-LURJTMIESA-N 0 0 170.183 1.888 50 0 ADAARN COc1cc(OC)c2cc[nH]c2n1 44712600 168239675 /nfs/dbraw/zinc/23/96/75/168239675.db2.gz OZUAMTNBIWPYTL-UHFFFAOYSA-N 0 0 178.191 1.580 50 0 in-vitro ADAARN COc1cc(OC)c(CO)c(OC)c1 2528081 168239725 /nfs/dbraw/zinc/23/97/25/168239725.db2.gz CFXXBVNHYJQNKS-UHFFFAOYSA-N 0 0 198.218 1.205 50 0 in-vitro ADAARN COc1cc(OC(F)F)ccc1N 96102639 168239732 /nfs/dbraw/zinc/23/97/32/168239732.db2.gz IYNHQFFYRJLGFY-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 in-vitro ADAARN COc1cc([C@H](C)O)ccc1N 43827783 168239734 /nfs/dbraw/zinc/23/97/34/168239734.db2.gz PDHHRGWWLTVBAZ-LURJTMIESA-N 0 0 167.208 1.331 50 0 ADAARN COc1cc([C@@H](C)O)ccc1N 43827787 168239744 /nfs/dbraw/zinc/23/97/44/168239744.db2.gz PDHHRGWWLTVBAZ-ZCFIWIBFSA-N 0 0 167.208 1.331 50 0 ADAARN COc1cc(OC)nc(SC)n1 127542 168239748 /nfs/dbraw/zinc/23/97/48/168239748.db2.gz URSYQIBBJXLQBW-UHFFFAOYSA-N 0 0 186.236 1.216 50 0 in-vitro ADAARN COc1cc2c(cc1O)CCC2=O 22060789 168239946 /nfs/dbraw/zinc/23/99/46/168239946.db2.gz ACECGHQDQWBTBM-UHFFFAOYSA-N 0 0 178.187 1.530 50 0 in-vitro ADAARN COc1cc2c(=O)cc[nH]c2cc1F 96032577 168239964 /nfs/dbraw/zinc/23/99/64/168239964.db2.gz PDHUKRUYDMEQQU-UHFFFAOYSA-N 0 0 193.177 1.676 50 0 in-vitro ADAARN COc1cc2c(cc1F)C(=O)CC2 91302175 168240086 /nfs/dbraw/zinc/24/00/86/168240086.db2.gz UEAXBANALITWAP-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 in-vitro ADAARN COc1cc2c(cc1O)CCC(=O)N2 391644 168240139 /nfs/dbraw/zinc/24/01/39/168240139.db2.gz QFFHKNBZGXTZKN-UHFFFAOYSA-N 0 0 193.202 1.286 50 0 ADAARN COc1cc2c(cc1O)C=NCC2 4262163 168240212 /nfs/dbraw/zinc/24/02/12/168240212.db2.gz UQBWYWCIBNWMPI-UHFFFAOYSA-N 0 0 177.203 1.376 50 0 in-vitro ADAARN COc1cc2c(cc1CO)OCCC2 38416520 168240224 /nfs/dbraw/zinc/24/02/24/168240224.db2.gz BIMLGLQHNQIRFL-UHFFFAOYSA-N 0 0 194.230 1.513 50 0 ADAARN COc1cc2c(cc1OC)OCO2 14628826 168240236 /nfs/dbraw/zinc/24/02/36/168240236.db2.gz BCVVSOXKFUQQQF-UHFFFAOYSA-N 0 0 182.175 1.433 50 0 ADAARN COc1cc2c(cc1C)CNC2=O 72115233 168240240 /nfs/dbraw/zinc/24/02/40/168240240.db2.gz BTWSJGZHCFLRDH-UHFFFAOYSA-N 0 0 177.203 1.247 50 0 ADAARN COc1cc2[nH]nc(Cl)c2cc1N 113651528 168240338 /nfs/dbraw/zinc/24/03/38/168240338.db2.gz FIGABNZMCORYCP-UHFFFAOYSA-N 0 0 197.625 1.807 50 0 ADAARN COc1cc2c(=O)[nH]cnc2cc1F 95707261 168240361 /nfs/dbraw/zinc/24/03/61/168240361.db2.gz FKPZPNBUKLAYAF-UHFFFAOYSA-N 0 0 194.165 1.071 50 0 in-vitro ADAARN COc1cc2c(cc1C=O)O[C@@H](C)C2 4020215 168240397 /nfs/dbraw/zinc/24/03/97/168240397.db2.gz WGJIDYXHUPHEFP-ZETCQYMHSA-N 0 0 192.214 1.831 50 0 in-vitro ADAARN COc1cc2c(cc1F)CCC2=O 39383431 168240407 /nfs/dbraw/zinc/24/04/07/168240407.db2.gz FFZRFPIFJVKURP-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 in-vitro ADAARN COc1cc2cc(C)[nH]c2cn1 44136725 168240409 /nfs/dbraw/zinc/24/04/09/168240409.db2.gz ULQSXFDNFIPXLS-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN COc1cc2c(c(OC)c1)C(=O)CC2 390854 168240434 /nfs/dbraw/zinc/24/04/34/168240434.db2.gz ZLTCXTRHEQUDGV-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 in-vitro ADAARN COc1cc2ccc(=O)oc2cc1O 57733 168240471 /nfs/dbraw/zinc/24/04/71/168240471.db2.gz RODXRVNMMDRFIK-UHFFFAOYSA-N 0 0 192.170 1.507 50 0 aggregator,endogenous,in-man ADAARN COc1cc2c(cc1N)NC(=O)CC2 35341524 168240478 /nfs/dbraw/zinc/24/04/78/168240478.db2.gz AAMQCKSOIQPQIK-UHFFFAOYSA-N 0 0 192.218 1.162 50 0 in-vitro ADAARN COc1cc2c(c(OC)c1)NCC2 37116762 168240490 /nfs/dbraw/zinc/24/04/90/168240490.db2.gz IETAQEIOCLJARC-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 ADAARN COc1cc2cc[nH]c(=O)c2cc1F 71482391 168240568 /nfs/dbraw/zinc/24/05/68/168240568.db2.gz MNYLLSMVYDGHNO-UHFFFAOYSA-N 0 0 193.177 1.676 50 0 in-vitro ADAARN COc1cc2c(cc1C=O)OCC2 34075923 168240692 /nfs/dbraw/zinc/24/06/92/168240692.db2.gz XKVOXIQSQKKORO-UHFFFAOYSA-N 0 0 178.187 1.443 50 0 ADAARN COc1cc2c(c(OC)c1)C(=O)C2 4649153 168240712 /nfs/dbraw/zinc/24/07/12/168240712.db2.gz ZKJZNVPLZBONJR-UHFFFAOYSA-N 0 0 178.187 1.443 50 0 ADAARN COc1cc2c(cc1OC)C(=O)OC2 384402 168240757 /nfs/dbraw/zinc/24/07/57/168240757.db2.gz UKFAWRZYFYOXEG-UHFFFAOYSA-N 0 0 194.186 1.374 50 0 biogenic,in-vitro ADAARN COc1cc2c(cc1O)C(=O)CC2 1865501 168240853 /nfs/dbraw/zinc/24/08/53/168240853.db2.gz FEUMSMHGLKFCLZ-UHFFFAOYSA-N 0 0 178.187 1.530 50 0 in-vitro ADAARN COc1cc2c(c(OC)c1)C(=O)OC2 4666928 168240859 /nfs/dbraw/zinc/24/08/59/168240859.db2.gz ODHPXVGFARBBSK-UHFFFAOYSA-N 0 0 194.186 1.374 50 0 ADAARN COc1cc2cc(C=O)[nH]c2cn1 20445813 168240911 /nfs/dbraw/zinc/24/09/11/168240911.db2.gz ZFQNWDOJNLGVLV-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 ADAARN COc1cc2n[nH]cc2cc1N 16678132 168240952 /nfs/dbraw/zinc/24/09/52/168240952.db2.gz GHEKVHASRAQCNU-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 in-vitro ADAARN COc1cc2c(cc1C=O)OCO2 194086 168240964 /nfs/dbraw/zinc/24/09/64/168240964.db2.gz NCIYDDIPUGCVKX-UHFFFAOYSA-N 0 0 180.159 1.236 50 0 aggregator,in-vitro ADAARN COc1cc2c(cc1OC)C(=O)CC2 164394 168240968 /nfs/dbraw/zinc/24/09/68/168240968.db2.gz IHMQOBPGHZFGLC-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 biogenic,in-vitro ADAARN COc1cc2n[nH]cc2cc1F 42689681 168240997 /nfs/dbraw/zinc/24/09/97/168240997.db2.gz LRZOIHJWVOMLGA-UHFFFAOYSA-N 0 0 166.155 1.711 50 0 in-vitro ADAARN COc1cc2c(cc1OC)NC(=O)C2 110446 168241147 /nfs/dbraw/zinc/24/11/47/168241147.db2.gz YUVNTBICDDRBFP-UHFFFAOYSA-N 0 0 193.202 1.198 50 0 in-vitro ADAARN COc1cc2c(cc1OC)OCCO2 14628830 168241207 /nfs/dbraw/zinc/24/12/07/168241207.db2.gz SEAJVGAVXIEQBV-UHFFFAOYSA-N 0 0 196.202 1.475 50 0 ADAARN COc1cc2c(cc1C=O)CCC2 4384413 168241247 /nfs/dbraw/zinc/24/12/47/168241247.db2.gz DWWCZKVBNWJJHC-UHFFFAOYSA-N 0 0 176.215 1.996 50 0 ADAARN COc1cc2c(cc1OC)NCC2 26894128 168241262 /nfs/dbraw/zinc/24/12/62/168241262.db2.gz DPRMKYPHVPDUIH-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN COc1cc2cc[nH]c2cn1 30678461 168241345 /nfs/dbraw/zinc/24/13/45/168241345.db2.gz CCNJNELOBGXDFD-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cc2cc(CO)[nH]c2cn1 30678220 168241346 /nfs/dbraw/zinc/24/13/46/168241346.db2.gz TUWFVEZGIMLNNG-UHFFFAOYSA-N 0 0 178.191 1.064 50 0 ADAARN COc1cc2c(cc1C=O)OCCC2 38584221 168241349 /nfs/dbraw/zinc/24/13/49/168241349.db2.gz DAVJAJXOFCJHFR-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 ADAARN COc1cc2c(cc1N)OCO2 12419687 168241359 /nfs/dbraw/zinc/24/13/59/168241359.db2.gz BKYQHRSVSLQLLQ-UHFFFAOYSA-N 0 0 167.164 1.006 50 0 ADAARN COc1cc2c(cc1OC)CCN=C2 4030007 168241388 /nfs/dbraw/zinc/24/13/88/168241388.db2.gz NSLJVQUDZCZJLK-UHFFFAOYSA-N 0 0 191.230 1.679 50 0 biogenic,in-vitro ADAARN COc1cc2c(cn1)NCC2 39050428 168241406 /nfs/dbraw/zinc/24/14/06/168241406.db2.gz WJFXVTBMJUVLAX-UHFFFAOYSA-N 0 0 150.181 1.058 50 0 in-vitro ADAARN COc1cc2c(c(OC)c1)CC(=O)N2 36448458 168241470 /nfs/dbraw/zinc/24/14/70/168241470.db2.gz YIUOAHBKKSGOOV-UHFFFAOYSA-N 0 0 193.202 1.198 50 0 in-vitro ADAARN COc1cc2c(cc1O)CCC2 75546038 168241510 /nfs/dbraw/zinc/24/15/10/168241510.db2.gz IBNVXYBXIIZRJQ-UHFFFAOYSA-N 0 0 164.204 1.890 50 0 in-vitro ADAARN COc1cc2c(cc1C=O)OCCO2 6677893 168241514 /nfs/dbraw/zinc/24/15/14/168241514.db2.gz KAMBUYABGSQMFF-UHFFFAOYSA-N 0 0 194.186 1.279 50 0 in-vitro ADAARN COc1cc2c(cc1C=O)O[C@H](C)C2 4020214 168241552 /nfs/dbraw/zinc/24/15/52/168241552.db2.gz WGJIDYXHUPHEFP-SSDOTTSWSA-N 0 0 192.214 1.831 50 0 in-vitro ADAARN COc1cc2c(cc1OC)OCCN2 62522043 168241657 /nfs/dbraw/zinc/24/16/57/168241657.db2.gz VWPOVAFYFCOEMW-UHFFFAOYSA-N 0 0 195.218 1.508 50 0 ADAARN COc1cc2[nH]ccc2cn1 14985685 168241684 /nfs/dbraw/zinc/24/16/84/168241684.db2.gz NJYHZMQGTQOAJJ-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1ccc(-c2nc[nH]n2)cc1 39414115 168241896 /nfs/dbraw/zinc/24/18/96/168241896.db2.gz JOSYKZQNBMKHRX-UHFFFAOYSA-N 0 0 175.191 1.480 50 0 ADAARN COc1cc2nc[nH]c2cc1OC 2566792 168242001 /nfs/dbraw/zinc/24/20/01/168242001.db2.gz BTWUUHKQHOSMIN-UHFFFAOYSA-N 0 0 178.191 1.580 50 0 in-vitro ADAARN COc1ccc(-c2nc(N)no2)cc1 82538922 168242047 /nfs/dbraw/zinc/24/20/47/168242047.db2.gz XKJZMTPVMCKYKA-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 in-vitro ADAARN COc1cc2cnncc2cc1OC 4656139 168242086 /nfs/dbraw/zinc/24/20/86/168242086.db2.gz KRZOYZJHHSOERZ-UHFFFAOYSA-N 0 0 190.202 1.647 50 0 ADAARN COc1cc2oc(=O)ccc2cc1O 1845692 168242098 /nfs/dbraw/zinc/24/20/98/168242098.db2.gz SYTYLPHCLSSCOJ-UHFFFAOYSA-N 0 0 192.170 1.507 50 0 biogenic,in-vivo ADAARN COc1ccc(-c2cc(=O)[nH][nH]2)cc1 328139 168242120 /nfs/dbraw/zinc/24/21/20/168242120.db2.gz SQXSXXRXAHKMEG-UHFFFAOYSA-N 0 0 190.202 1.791 50 0 ADAARN COc1ccc(-c2nnco2)cc1 243436 168242130 /nfs/dbraw/zinc/24/21/30/168242130.db2.gz GYESXRJGLIKNAM-UHFFFAOYSA-N 0 0 176.175 1.745 50 0 ADAARN COc1cc2ccncc2cn1 91692034 168242209 /nfs/dbraw/zinc/24/22/09/168242209.db2.gz UAMREVYOGWZBKV-UHFFFAOYSA-N 0 0 160.176 1.638 50 0 in-vitro ADAARN COc1ccc(-n2nccc2N)cc1 62986689 168242257 /nfs/dbraw/zinc/24/22/57/168242257.db2.gz ZJKQCWSQSIFTTQ-UHFFFAOYSA-N 0 0 189.218 1.463 50 0 ADAARN COc1ccc(-c2cc[nH]n2)c(O)c1 187296 168242334 /nfs/dbraw/zinc/24/23/34/168242334.db2.gz KCSNRNYLTIFFOZ-UHFFFAOYSA-N 0 0 190.202 1.791 50 0 ADAARN COc1ccc(-n2cc[nH]c2=O)cc1 34410558 168242364 /nfs/dbraw/zinc/24/23/64/168242364.db2.gz PBXASVYHFWTRSS-UHFFFAOYSA-N 0 0 190.202 1.174 50 0 ADAARN COc1ccc(C2N=NC(=O)O2)cc1 32170224 168242494 /nfs/dbraw/zinc/24/24/94/168242494.db2.gz YRYGGQXFJDSZLH-UHFFFAOYSA-N 0 0 192.174 1.451 50 0 in-vitro ADAARN COc1ccc(-c2c[nH]nc2N)cc1 3883352 168242525 /nfs/dbraw/zinc/24/25/25/168242525.db2.gz KMQAYHNPVNGXMQ-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 ADAARN COc1ccc(-c2cc(N)n[nH]2)cc1 14989398 168242528 /nfs/dbraw/zinc/24/25/28/168242528.db2.gz UPAGEJODHNVJNM-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 in-vitro ADAARN COc1ccc(-n2ccnc2)cc1 403105 168242765 /nfs/dbraw/zinc/24/27/65/168242765.db2.gz XNLOIFUGGCCEQX-UHFFFAOYSA-N 0 0 174.203 1.881 50 0 in-vitro ADAARN COc1cc2ccncc2cc1O 173273 168242853 /nfs/dbraw/zinc/24/28/53/168242853.db2.gz XBFVDMIXKWTTFA-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 in-vitro ADAARN COc1ccc(/C=C/C(N)=O)cc1F 37388336 168242868 /nfs/dbraw/zinc/24/28/68/168242868.db2.gz KJOQCKITHAIVNB-HWKANZROSA-N 0 0 195.193 1.333 50 0 ADAARN COc1ccc(-n2ccc(N)n2)cc1 12357309 168242887 /nfs/dbraw/zinc/24/28/87/168242887.db2.gz PUYOZGLXKYWMBT-UHFFFAOYSA-N 0 0 189.218 1.463 50 0 in-vitro ADAARN COc1ccc(-c2nnc(N)o2)cc1 43879 168242951 /nfs/dbraw/zinc/24/29/51/168242951.db2.gz IEJVXWOVBNWQCY-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 in-vitro ADAARN COc1ccc(-c2cc[nH]n2)cc1N 49478751 168242980 /nfs/dbraw/zinc/24/29/80/168242980.db2.gz ZUMLCTZHKKULHP-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 ADAARN COc1ccc(-c2cc(N)on2)cc1 3704520 168243073 /nfs/dbraw/zinc/24/30/73/168243073.db2.gz PHOQFLXRNUDPHQ-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 in-vitro ADAARN COc1cc2conc2cc1OC 91301686 168243090 /nfs/dbraw/zinc/24/30/90/168243090.db2.gz GITAZHWZEPVKAC-UHFFFAOYSA-N 0 0 179.175 1.845 50 0 ADAARN COc1cc2c[nH]nc2cc1OC 71621808 168243107 /nfs/dbraw/zinc/24/31/07/168243107.db2.gz HGEDPIMZZWIYDG-UHFFFAOYSA-N 0 0 178.191 1.580 50 0 in-vitro ADAARN COc1cc2ncccc2cc1N 113654617 168243145 /nfs/dbraw/zinc/24/31/45/168243145.db2.gz BVOZCEBWUBXHQW-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccc(-c2nonc2N)cc1 140698 168243232 /nfs/dbraw/zinc/24/32/32/168243232.db2.gz BWZLXMGKIFGJRA-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 ADAARN COc1ccc(-n2cccn2)cc1 16125405 168243251 /nfs/dbraw/zinc/24/32/51/168243251.db2.gz HATADCJHNNRIJY-UHFFFAOYSA-N 0 0 174.203 1.881 50 0 in-vitro ADAARN COc1ccc(-c2nncn2C)cc1 75838471 168243274 /nfs/dbraw/zinc/24/32/74/168243274.db2.gz CSXCINHLWUISHE-UHFFFAOYSA-N 0 0 189.218 1.491 50 0 ADAARN COc1ccc(-c2c[nH]c(=O)[nH]2)cc1 38478064 168243305 /nfs/dbraw/zinc/24/33/05/168243305.db2.gz PQKFEZPGBWKPGF-UHFFFAOYSA-N 0 0 190.202 1.379 50 0 ADAARN COc1ccc(-c2nc(N)n[nH]2)cc1 2489987 168243330 /nfs/dbraw/zinc/24/33/30/168243330.db2.gz BKEAHUXWMIWWCP-UHFFFAOYSA-N 0 0 190.206 1.063 50 0 in-vitro ADAARN COc1ccc(-c2cnoc2N)cc1 19046022 168243465 /nfs/dbraw/zinc/24/34/65/168243465.db2.gz IDNIKDCAFQCCIS-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 in-vitro ADAARN COc1ccc(-c2nc(=O)[nH]o2)cc1 6556061 168243479 /nfs/dbraw/zinc/24/34/79/168243479.db2.gz OUTBQHOLARSBAM-UHFFFAOYSA-N 0 0 192.174 1.451 50 0 ADAARN COc1ccc(-c2cc(N)no2)cc1 4234609 168243512 /nfs/dbraw/zinc/24/35/12/168243512.db2.gz AZNHHXIAWLRXEB-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 ADAARN COc1ccc(-n2cncn2)cc1 38220537 168243569 /nfs/dbraw/zinc/24/35/69/168243569.db2.gz HXCCOAUMJBFQCC-UHFFFAOYSA-N 0 0 175.191 1.276 50 0 in-vitro ADAARN COc1cc2nc(C)[nH]c2cc1OC 246411 168243573 /nfs/dbraw/zinc/24/35/73/168243573.db2.gz UZXACZRAUVKJFI-UHFFFAOYSA-N 0 0 192.218 1.889 50 0 ADAARN COc1ccc(-n2cnnc2)cc1 401333 168243577 /nfs/dbraw/zinc/24/35/77/168243577.db2.gz VMRVYFWWRRLMTD-UHFFFAOYSA-N 0 0 175.191 1.276 50 0 ADAARN COc1ccc(C(=O)N2CCC2)cc1 13021086 168243663 /nfs/dbraw/zinc/24/36/63/168243663.db2.gz FRZCMALGFNEIFB-UHFFFAOYSA-N 0 0 191.230 1.541 50 0 ADAARN COc1ccc(Br)nc1 4208945 168243788 /nfs/dbraw/zinc/24/37/88/168243788.db2.gz WULVUFYZVYHTFX-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 ADAARN COc1ccc(C(=O)NC2CC2)cc1 6127743 168243950 /nfs/dbraw/zinc/24/39/50/168243950.db2.gz VEHNJDQSMLMENP-UHFFFAOYSA-N 0 0 191.230 1.587 50 0 ADAARN COc1ccc(/C=C/CO)cc1OC 1618817 168244043 /nfs/dbraw/zinc/24/40/43/168244043.db2.gz OYICGYUCCHVYRR-ONEGZZNKSA-N 0 0 194.230 1.709 50 0 biogenic,in-vitro ADAARN COc1ccc(/C=C/CO)cc1O 75569881 168244221 /nfs/dbraw/zinc/24/42/21/168244221.db2.gz RTYQTTPTUBTOOF-NSCUHMNNSA-N 0 0 180.203 1.406 50 0 ADAARN COc1ccc(C(=O)N(C)OC)cc1 2583960 168244292 /nfs/dbraw/zinc/24/42/92/168244292.db2.gz FIRHLPVYIMMZPV-UHFFFAOYSA-N 0 0 195.218 1.329 50 0 in-vitro ADAARN COc1ccc(C(=O)C(C)(C)O)cc1 38234867 168244540 /nfs/dbraw/zinc/24/45/40/168244540.db2.gz IZGNAMNBBIETLY-UHFFFAOYSA-N 0 0 194.230 1.649 50 0 ADAARN COc1ccc(C(=O)N(C)C)c(F)c1 32736130 168244582 /nfs/dbraw/zinc/24/45/82/168244582.db2.gz IETHVQJXMPOXTB-UHFFFAOYSA-N 0 0 197.209 1.536 50 0 ADAARN COc1ccc(C(=O)N(C)C)c(O)c1 19840478 168244611 /nfs/dbraw/zinc/24/46/11/168244611.db2.gz VDBASNFFIGCEOD-UHFFFAOYSA-N 0 0 195.218 1.103 50 0 ADAARN COc1ccc(/C=C/CO)cc1 1633876 168244682 /nfs/dbraw/zinc/24/46/82/168244682.db2.gz NYICIIFSBJOBKE-NSCUHMNNSA-N 0 0 164.204 1.701 50 0 endogenous,in-man ADAARN COc1ccc(C(=O)NC(C)C)cc1 29528 168244696 /nfs/dbraw/zinc/24/46/96/168244696.db2.gz BDSTYGAKARCHAY-UHFFFAOYSA-N 0 0 193.246 1.833 50 0 biogenic ADAARN COc1ccc(Br)nn1 1699012 168244799 /nfs/dbraw/zinc/24/47/99/168244799.db2.gz SWXXQESBTCWUIK-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1ccc(Br)cn1 403318 168244872 /nfs/dbraw/zinc/24/48/72/168244872.db2.gz XADICJHFELMBGX-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 ADAARN COc1ccc(C(=O)N(C)C)cc1 305095 168244892 /nfs/dbraw/zinc/24/48/92/168244892.db2.gz OCGXPFSUJVHRHA-UHFFFAOYSA-N 0 0 179.219 1.397 50 0 ADAARN COc1ccc(C(=O)C=O)cc1 1578776 168244960 /nfs/dbraw/zinc/24/49/60/168244960.db2.gz LNZBSIXPXJKKDF-UHFFFAOYSA-N 0 0 164.160 1.077 50 0 ADAARN COc1ccc(C(=O)N(C)C)cc1C 72441653 168245006 /nfs/dbraw/zinc/24/50/06/168245006.db2.gz JQHMQDFETRIVLD-UHFFFAOYSA-N 0 0 193.246 1.705 50 0 ADAARN COc1ccc(/C=C/[N+](=O)[O-])cc1O 33958 168245049 /nfs/dbraw/zinc/24/50/49/168245049.db2.gz QGCVJPGJBCRIEV-SNAWJCMRSA-N 0 0 195.174 1.648 50 0 biogenic ADAARN COc1ccc(C(=O)C=O)cc1OC 2524866 168245062 /nfs/dbraw/zinc/24/50/62/168245062.db2.gz QQSUAMUBZNQYGE-UHFFFAOYSA-N 0 0 194.186 1.085 50 0 ADAARN COc1ccc(C(C)=O)c(OC)c1O 2146960 168245362 /nfs/dbraw/zinc/24/53/62/168245362.db2.gz RXUBOGMCVKRPOH-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 ADAARN COc1ccc(C(C)=O)cc1O 1656180 168245369 /nfs/dbraw/zinc/24/53/69/168245369.db2.gz YLTGFGDODHXMFB-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 biogenic,in-vitro ADAARN COc1ccc(C)c(O)c1 14590436 168245418 /nfs/dbraw/zinc/24/54/18/168245418.db2.gz QXIOWYFFTWXSHE-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1ccc(C(N)=O)cc1C 14291992 168245484 /nfs/dbraw/zinc/24/54/84/168245484.db2.gz KXWRQYVEKWWYHO-UHFFFAOYSA-N 0 0 165.192 1.103 50 0 ADAARN COc1ccc(C(C)=O)cc1CO 6761641 168245540 /nfs/dbraw/zinc/24/55/40/168245540.db2.gz XAQOWKKOGGBPBU-UHFFFAOYSA-N 0 0 180.203 1.390 50 0 in-vitro ADAARN COc1ccc(C)c(N)c1 157567 168245604 /nfs/dbraw/zinc/24/56/04/168245604.db2.gz RPJXLEZOFUNGNZ-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1ccc(C(=S)N(C)C)cc1 1443844 168245612 /nfs/dbraw/zinc/24/56/12/168245612.db2.gz DSGZADFUTPZEMZ-UHFFFAOYSA-N 0 0 195.287 1.932 50 0 ADAARN COc1ccc(C)c(NC(N)=S)c1 32138425 168245640 /nfs/dbraw/zinc/24/56/40/168245640.db2.gz BQMXLLVSWQWRLZ-UHFFFAOYSA-N 0 0 196.275 1.659 50 0 ADAARN COc1ccc(C(C)(C)O)cc1 5440183 168245680 /nfs/dbraw/zinc/24/56/80/168245680.db2.gz BFXOWZOXTDBCHP-UHFFFAOYSA-N 0 0 166.220 1.923 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(O)c1OC 1587910 168245827 /nfs/dbraw/zinc/24/58/27/168245827.db2.gz BCEPNLMYVYJIHU-UHFFFAOYSA-N 0 0 196.202 1.612 50 0 biogenic,in-vitro ADAARN COc1ccc(C(C)C)cc1C(N)=O 41206220 168245840 /nfs/dbraw/zinc/24/58/40/168245840.db2.gz BWKAGEGBGJLIIG-UHFFFAOYSA-N 0 0 193.246 1.918 50 0 ADAARN COc1ccc(C)c(CO)c1 98179543 168245850 /nfs/dbraw/zinc/24/58/50/168245850.db2.gz XJUWMWGTOQVFMH-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1ccc(C(N)=O)cc1Cl 20136278 168245863 /nfs/dbraw/zinc/24/58/63/168245863.db2.gz LDYSKQBCMXRUGA-UHFFFAOYSA-N 0 0 185.610 1.448 50 0 ADAARN COc1ccc(C(C)=O)cn1 2548318 168245879 /nfs/dbraw/zinc/24/58/79/168245879.db2.gz RYOQZXOVBJIUSX-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ccc(C(C)=O)nc1 39069537 168245892 /nfs/dbraw/zinc/24/58/92/168245892.db2.gz JCFAFZULKPYMQV-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ccc(C(C)=O)cc1N 1663931 168245893 /nfs/dbraw/zinc/24/58/93/168245893.db2.gz LRUQWUYHWFRXPC-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 in-vitro ADAARN COc1ccc(C(C)=O)nc1OC 39961293 168245905 /nfs/dbraw/zinc/24/59/05/168245905.db2.gz XNEPIRBDNGNMDZ-UHFFFAOYSA-N 0 0 181.191 1.301 50 0 in-vitro ADAARN COc1ccc(C)c(C=O)c1 39212362 168245908 /nfs/dbraw/zinc/24/59/08/168245908.db2.gz ZCEYVMICIGLTMC-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(N)c1C 21303871 168246013 /nfs/dbraw/zinc/24/60/13/168246013.db2.gz VXBGCEDOGYNWHE-UHFFFAOYSA-N 0 0 179.219 1.788 50 0 in-vitro ADAARN COc1ccc(C(F)(F)F)[nH]c1=O 47218635 168246016 /nfs/dbraw/zinc/24/60/16/168246016.db2.gz ZDUQJVYUBPJBTP-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1ccc(C(OC)OC)cn1 39630679 168246037 /nfs/dbraw/zinc/24/60/37/168246037.db2.gz ZQERVHDUXSUNKN-UHFFFAOYSA-N 0 0 183.207 1.382 50 0 ADAARN COc1ccc(C(F)(F)CO)cc1 95470345 168246044 /nfs/dbraw/zinc/24/60/44/168246044.db2.gz MXSBRZRLYBDTNH-UHFFFAOYSA-N 0 0 188.173 1.779 50 0 in-vitro ADAARN COc1ccc(C(N)=S)c(OC)c1 8691998 168246057 /nfs/dbraw/zinc/24/60/57/168246057.db2.gz KYGPUPQKDUNOLW-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 in-vitro ADAARN COc1ccc(C)c2c1NC(=O)C2=O 22168826 168246069 /nfs/dbraw/zinc/24/60/69/168246069.db2.gz FGZDNNJCFOKWBL-UHFFFAOYSA-N 0 0 191.186 1.138 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(N)c1 2539090 168246118 /nfs/dbraw/zinc/24/61/18/168246118.db2.gz FOFUOGSRVUOROJ-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(OC)n1 25724290 168246139 /nfs/dbraw/zinc/24/61/39/168246139.db2.gz IVALWZXGBXJZPI-UHFFFAOYSA-N 0 0 181.191 1.301 50 0 ADAARN COc1ccc(C(C)=O)c(N)c1OC 35569411 168246155 /nfs/dbraw/zinc/24/61/55/168246155.db2.gz VJXLBTQOYLNGRO-UHFFFAOYSA-N 0 0 195.218 1.489 50 0 in-vitro ADAARN COc1ccc(C(N)=S)cc1OC 2540610 168246189 /nfs/dbraw/zinc/24/61/89/168246189.db2.gz KAOGWKRVOAXQDX-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 ADAARN COc1ccc(C(C)=O)cc1OC 154459 168246209 /nfs/dbraw/zinc/24/62/09/168246209.db2.gz IQZLUWLMQNGTIW-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 in-vitro ADAARN COc1ccc(C(F)(F)F)nc1N 238355142 168246270 /nfs/dbraw/zinc/24/62/70/168246270.db2.gz QJNNGFVHYBGJCI-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccc(C)c(C=O)n1 39062117 168246334 /nfs/dbraw/zinc/24/63/34/168246334.db2.gz QPFRRFSZFAUSRO-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1ccc(C(C)(C)CO)cc1 39307455 168246422 /nfs/dbraw/zinc/24/64/22/168246422.db2.gz GLUQEENSCRSQLV-UHFFFAOYSA-N 0 0 180.247 1.965 50 0 in-vitro ADAARN COc1ccc(C(N)=O)c(F)c1F 2528366 168246551 /nfs/dbraw/zinc/24/65/51/168246551.db2.gz FOIQVQNWHYZQBJ-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(O)c1 1906 168246583 /nfs/dbraw/zinc/24/65/83/168246583.db2.gz UILPJVPSNHJFIK-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 biogenic,in-vitro ADAARN COc1ccc(C(OC)OC)cc1 4283829 168246676 /nfs/dbraw/zinc/24/66/76/168246676.db2.gz NNHYAHOTXLASEA-UHFFFAOYSA-N 0 0 182.219 1.987 50 0 ADAARN COc1ccc(C(C)=O)c(OC)c1 1678791 168246739 /nfs/dbraw/zinc/24/67/39/168246739.db2.gz VQTDPCRSXHFMOL-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 biogenic,in-vitro ADAARN COc1ccc(C)cc1C(N)=O 32747838 168246873 /nfs/dbraw/zinc/24/68/73/168246873.db2.gz BHEOXONUMRQMIN-UHFFFAOYSA-N 0 0 165.192 1.103 50 0 ADAARN COc1ccc(C=O)c(OC)c1O 2163891 168246953 /nfs/dbraw/zinc/24/69/53/168246953.db2.gz COBXDAOIDYGHGK-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 biogenic,in-vitro ADAARN COc1ccc(C=O)c(F)c1OC 2524842 168247006 /nfs/dbraw/zinc/24/70/06/168247006.db2.gz UDBUQQVUWKHCAR-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 ADAARN COc1ccc(C)cc1CC(N)=O 12973795 168247074 /nfs/dbraw/zinc/24/70/74/168247074.db2.gz ANUACHMVXPDENA-UHFFFAOYSA-N 0 0 179.219 1.031 50 0 ADAARN COc1ccc(C2N3CCCN23)cc1 19169272 168247105 /nfs/dbraw/zinc/24/71/05/168247105.db2.gz UIWIYOREYXUDTM-UHFFFAOYSA-N 0 0 190.246 1.630 50 0 ADAARN COc1ccc(C2=CC(=O)OC2)cc1 5733298 168247206 /nfs/dbraw/zinc/24/72/06/168247206.db2.gz HQVKPLUNUVUKBI-UHFFFAOYSA-N 0 0 190.198 1.635 50 0 ADAARN COc1ccc(C=O)c(Cl)n1 71863944 168247265 /nfs/dbraw/zinc/24/72/65/168247265.db2.gz QXHZQUBXMXEKMX-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1ccc(C=O)c2c1OCCO2 4028478 168247314 /nfs/dbraw/zinc/24/73/14/168247314.db2.gz ZMLVTKKIMDNHCP-UHFFFAOYSA-N 0 0 194.186 1.279 50 0 biogenic ADAARN COc1ccc(C=O)c(C)c1OC 2586011 168247381 /nfs/dbraw/zinc/24/73/81/168247381.db2.gz SDPDVKKZRJAMEK-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1ccc(C=O)c(F)c1 2560323 168247383 /nfs/dbraw/zinc/24/73/83/168247383.db2.gz UNWQNFJBBWXFBG-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 ADAARN COc1ccc(C)cc1NN 1605889 168247429 /nfs/dbraw/zinc/24/74/29/168247429.db2.gz ZZOJDCWBIOFSAI-UHFFFAOYSA-N 0 0 152.197 1.289 50 0 in-vitro ADAARN COc1ccc(C=O)c(F)c1F 2528364 168247452 /nfs/dbraw/zinc/24/74/52/168247452.db2.gz UBBBLLSKHCENQZ-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1ccc(C=O)c(C)n1 36458632 168247538 /nfs/dbraw/zinc/24/75/38/168247538.db2.gz HYKSLKBORRBHEN-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1ccc(C)cc1O 2039787 168247556 /nfs/dbraw/zinc/24/75/56/168247556.db2.gz IFNDEOYXGHGERA-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1ccc(C=O)c(C)c1 1723226 168247562 /nfs/dbraw/zinc/24/75/62/168247562.db2.gz WICYVKGMEJSDAO-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1ccc(C)cc1NC(C)=O 1669740 168247566 /nfs/dbraw/zinc/24/75/66/168247566.db2.gz POLMNXCVMYMLSF-UHFFFAOYSA-N 0 0 179.219 1.962 50 0 ADAARN COc1ccc(C=O)c(N)c1 1859467 168247618 /nfs/dbraw/zinc/24/76/18/168247618.db2.gz MFBXUCNGQIZZLN-UHFFFAOYSA-N 0 0 151.165 1.090 50 0 in-vitro ADAARN COc1ccc(C=O)cc1C 2140939 168247632 /nfs/dbraw/zinc/24/76/32/168247632.db2.gz MYLBIQHZWFWSMH-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 biogenic,in-vitro ADAARN COc1ccc(C)nc1C=O 39062086 168247663 /nfs/dbraw/zinc/24/76/63/168247663.db2.gz FOFFZLODKPTMII-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1ccc(C)cc1NC=O 396337 168247670 /nfs/dbraw/zinc/24/76/70/168247670.db2.gz QYGYXBLCKQDQRD-UHFFFAOYSA-N 0 0 165.192 1.572 50 0 ADAARN COc1ccc(C)cc1N 157578 168247798 /nfs/dbraw/zinc/24/77/98/168247798.db2.gz WXWCDTXEKCVRRO-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1ccc(C)cc1C=O 2581184 168247810 /nfs/dbraw/zinc/24/78/10/168247810.db2.gz CJVIGQCGJUDKOE-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1ccc(C)nc1 22011397 168247813 /nfs/dbraw/zinc/24/78/13/168247813.db2.gz LPVVVCBDJJRLHT-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 in-vitro ADAARN COc1ccc(C)cc1NC(N)=S 156308 168247816 /nfs/dbraw/zinc/24/78/16/168247816.db2.gz IPKUQBKZOAIUOC-UHFFFAOYSA-N 0 0 196.275 1.659 50 0 in-vitro ADAARN COc1ccc(C)cn1 21981992 168247957 /nfs/dbraw/zinc/24/79/57/168247957.db2.gz NFQGQMBFMIIIOR-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 in-vitro ADAARN COc1ccc(C=O)c(OC)c1 157150 168247991 /nfs/dbraw/zinc/24/79/91/168247991.db2.gz LWRSYTXEQUUTKW-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 biogenic,in-vitro ADAARN COc1ccc(C=O)c(Cl)c1O 2580732 168248000 /nfs/dbraw/zinc/24/80/00/168248000.db2.gz DTMJGFBJQBQOIA-UHFFFAOYSA-N 0 0 186.594 1.867 50 0 in-vitro ADAARN COc1ccc(C=O)cc1 157146 168248035 /nfs/dbraw/zinc/24/80/35/168248035.db2.gz ZRSNZINYAWTAHE-UHFFFAOYSA-N 0 0 136.150 1.508 50 0 endogenous,in-man ADAARN COc1ccc(C=O)c(OC)c1C 1698466 168248112 /nfs/dbraw/zinc/24/81/12/168248112.db2.gz UOKAZUWUHOBBMD-UHFFFAOYSA-N 0 0 180.203 1.825 50 0 in-vitro ADAARN COc1ccc(C=O)c(OC)c1OC 1841426 168248242 /nfs/dbraw/zinc/24/82/42/168248242.db2.gz UCTUXUGXIFRVGX-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 biogenic,in-vitro ADAARN COc1ccc(C=O)c(O)c1OC 2146871 168248255 /nfs/dbraw/zinc/24/82/55/168248255.db2.gz UIOMNPYQUBMBOJ-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 ADAARN COc1ccc(C)nc1OC 35270407 168248322 /nfs/dbraw/zinc/24/83/22/168248322.db2.gz LDWADOXHVLPZGT-UHFFFAOYSA-N 0 0 153.181 1.407 50 0 in-vitro ADAARN COc1ccc(C)cc1CO 21952023 168248375 /nfs/dbraw/zinc/24/83/75/168248375.db2.gz MTXLJEUQPBGPAC-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1ccc(C=O)c(F)n1 95762022 168248406 /nfs/dbraw/zinc/24/84/06/168248406.db2.gz USNWVSVJMGRGNR-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 ADAARN COc1ccc(C=O)c(O)c1 1420780 168248451 /nfs/dbraw/zinc/24/84/51/168248451.db2.gz WZUODJNEIXSNEU-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 biogenic,in-vitro ADAARN COc1ccc(CC(=O)N(C)C)cc1 29158 168248628 /nfs/dbraw/zinc/24/86/28/168248628.db2.gz ZPEKXVLJLVTMBD-UHFFFAOYSA-N 0 0 193.246 1.326 50 0 ADAARN COc1ccc(C=O)cc1OC 155456 168248689 /nfs/dbraw/zinc/24/86/89/168248689.db2.gz WJUFSDZVCOTFON-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 endogenous,in-man ADAARN COc1ccc(C=O)cc1N 34419577 168248692 /nfs/dbraw/zinc/24/86/92/168248692.db2.gz IXWVKDLWPHIKHS-UHFFFAOYSA-N 0 0 151.165 1.090 50 0 ADAARN COc1ccc(CCCO)cc1OC 2242701 168248738 /nfs/dbraw/zinc/24/87/38/168248738.db2.gz ZISWRXJZUKDIOO-UHFFFAOYSA-N 0 0 196.246 1.629 50 0 in-vitro ADAARN COc1ccc(C=O)nc1C 95629461 168248801 /nfs/dbraw/zinc/24/88/01/168248801.db2.gz XASPBWGZUJERJH-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1ccc(CCO)cc1OC 406990 168248882 /nfs/dbraw/zinc/24/88/82/168248882.db2.gz SRQAJMUHZROVHW-UHFFFAOYSA-N 0 0 182.219 1.239 50 0 in-vitro ADAARN COc1ccc(CC(C)=O)cc1OC 1747252 168248901 /nfs/dbraw/zinc/24/89/01/168248901.db2.gz UMYZWICEDUEWIM-UHFFFAOYSA-N 0 0 194.230 1.835 50 0 in-vitro ADAARN COc1ccc(C=O)s1 34770736 168248908 /nfs/dbraw/zinc/24/89/08/168248908.db2.gz NVDZOPRKCPVWOS-UHFFFAOYSA-N 0 0 142.179 1.569 50 0 ADAARN COc1ccc(C=O)cc1CO 341084 168248983 /nfs/dbraw/zinc/24/89/83/168248983.db2.gz SQNWBFUAFUQJNU-UHFFFAOYSA-N 0 0 166.176 1.000 50 0 in-vitro ADAARN COc1ccc(CC(OC)OC)cc1 32224026 168248989 /nfs/dbraw/zinc/24/89/89/168248989.db2.gz UKVAXOJOOALGOT-UHFFFAOYSA-N 0 0 196.246 1.857 50 0 ADAARN COc1ccc(CN(C)N)cc1OC 71507335 168249031 /nfs/dbraw/zinc/24/90/31/168249031.db2.gz NGQLUEGSSPBOFN-UHFFFAOYSA-N 0 0 196.250 1.009 50 0 ADAARN COc1ccc(C=O)cc1CN(C)C 4237833 168249040 /nfs/dbraw/zinc/24/90/40/168249040.db2.gz XFKLXGABLWFCLC-UHFFFAOYSA-N 0 0 193.246 1.569 50 0 in-vitro ADAARN COc1ccc(CCO)c(OC)c1 1674459 168249143 /nfs/dbraw/zinc/24/91/43/168249143.db2.gz JTSXVCOZAMRSNY-UHFFFAOYSA-N 0 0 182.219 1.239 50 0 ADAARN COc1ccc(CC(C)=O)cc1 1848437 168249186 /nfs/dbraw/zinc/24/91/86/168249186.db2.gz WFWKNGZODAOLEO-UHFFFAOYSA-N 0 0 164.204 1.827 50 0 endogenous,in-man ADAARN COc1ccc(CCCC(N)=O)cc1 41206206 168249195 /nfs/dbraw/zinc/24/91/95/168249195.db2.gz VBHLGXLPPGNNIE-UHFFFAOYSA-N 0 0 193.246 1.503 50 0 ADAARN COc1ccc(CCO)cc1 388333 168249210 /nfs/dbraw/zinc/24/92/10/168249210.db2.gz AUWDOZOUJWEPBA-UHFFFAOYSA-N 0 0 152.193 1.230 50 0 in-man ADAARN COc1ccc(CC(C)=O)cn1 75085261 168249236 /nfs/dbraw/zinc/24/92/36/168249236.db2.gz ZTVKQIOWHQKSOC-UHFFFAOYSA-N 0 0 165.192 1.222 50 0 in-vitro ADAARN COc1ccc(CC2OCCO2)cc1 2529079 168249319 /nfs/dbraw/zinc/24/93/19/168249319.db2.gz HSXOHAGKZCZSSL-UHFFFAOYSA-N 0 0 194.230 1.611 50 0 ADAARN COc1ccc(CCC(C)=O)cc1O 13339794 168249332 /nfs/dbraw/zinc/24/93/32/168249332.db2.gz PVFXJRIXTNKSIF-UHFFFAOYSA-N 0 0 194.230 1.922 50 0 in-vitro ADAARN COc1ccc(CN(C)N)cc1 71495950 168249406 /nfs/dbraw/zinc/24/94/06/168249406.db2.gz OYKGADYOTQWSDB-UHFFFAOYSA-N 0 0 166.224 1.001 50 0 ADAARN COc1ccc(CCNC(C)=O)cc1 270682 168249535 /nfs/dbraw/zinc/24/95/35/168249535.db2.gz VIFWHZYHQSVJGD-UHFFFAOYSA-N 0 0 193.246 1.374 50 0 ADAARN COc1ccc(CC2(O)CC2)cc1 54346666 168249547 /nfs/dbraw/zinc/24/95/47/168249547.db2.gz HUONNQXJOPGIMM-UHFFFAOYSA-N 0 0 178.231 1.763 50 0 in-vitro ADAARN COc1ccc(C=O)cc1O 164617 168249602 /nfs/dbraw/zinc/24/96/02/168249602.db2.gz JVTZFYYHCGSXJV-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 biogenic,in-vitro ADAARN COc1ccc(C=O)cc1OC(C)=O 3136355 168249687 /nfs/dbraw/zinc/24/96/87/168249687.db2.gz ZVPGTXJXZIXWGR-UHFFFAOYSA-N 0 0 194.186 1.433 50 0 in-vitro ADAARN COc1ccc(CN(C)C(C)=O)cc1 70218453 168249737 /nfs/dbraw/zinc/24/97/37/168249737.db2.gz NQQOVDFKLVAGEB-UHFFFAOYSA-N 0 0 193.246 1.674 50 0 ADAARN COc1ccc(CCC(N)=O)cc1 74759 168249787 /nfs/dbraw/zinc/24/97/87/168249787.db2.gz KJTPQBNWEZJJBI-UHFFFAOYSA-N 0 0 179.219 1.113 50 0 biogenic,in-vitro ADAARN COc1ccc(CC(N)=S)cc1 144846 168249796 /nfs/dbraw/zinc/24/97/96/168249796.db2.gz MODILKKAFDHZPH-UHFFFAOYSA-N 0 0 181.260 1.524 50 0 in-vitro ADAARN COc1ccc(C=O)o1 2041308 168249942 /nfs/dbraw/zinc/24/99/42/168249942.db2.gz RJGBSYZFOCAGQY-UHFFFAOYSA-N 0 0 126.111 1.101 50 0 biogenic,in-vitro ADAARN COc1ccc(CCO)cc1F 15440756 168250041 /nfs/dbraw/zinc/25/00/41/168250041.db2.gz CTZFMMKZSPJHOS-UHFFFAOYSA-N 0 0 170.183 1.369 50 0 in-vitro ADAARN COc1ccc(CCCO)cc1 1680837 168250104 /nfs/dbraw/zinc/25/01/04/168250104.db2.gz NIIDHUCLROLCBU-UHFFFAOYSA-N 0 0 166.220 1.620 50 0 in-vitro ADAARN COc1ccc(CCCO)c(C)c1 44383206 168250117 /nfs/dbraw/zinc/25/01/17/168250117.db2.gz HWRDKSIYSGXRRS-UHFFFAOYSA-N 0 0 180.247 1.929 50 0 in-vitro ADAARN COc1ccc(C=O)cc1F 1847539 168250128 /nfs/dbraw/zinc/25/01/28/168250128.db2.gz SOQCZBSZZLWDGU-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1ccc(COC=O)cc1 1687335 168250489 /nfs/dbraw/zinc/25/04/89/168250489.db2.gz XPDORSROGAZEGY-UHFFFAOYSA-N 0 0 166.176 1.368 50 0 endogenous,in-man ADAARN COc1ccc(CON)c(OC)c1 19733288 168250498 /nfs/dbraw/zinc/25/04/98/168250498.db2.gz HNACNYOQQGUSRD-UHFFFAOYSA-N 0 0 183.207 1.094 50 0 ADAARN COc1ccc(CO)c(OC)c1OC 406977 168250522 /nfs/dbraw/zinc/25/05/22/168250522.db2.gz DGJVVEVPKPOLEV-UHFFFAOYSA-N 0 0 198.218 1.205 50 0 in-vitro ADAARN COc1ccc(C[C@H](C)NO)cc1 2044324 168250524 /nfs/dbraw/zinc/25/05/24/168250524.db2.gz FRVVGSSZWOOTGV-QMMMGPOBSA-N 0 0 181.235 1.605 50 0 ADAARN COc1ccc(CO)nc1Cl 221287831 168250557 /nfs/dbraw/zinc/25/05/57/168250557.db2.gz UZHCNEUTVAHHAC-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COc1ccc(CON)cc1 168976 168250586 /nfs/dbraw/zinc/25/05/86/168250586.db2.gz MVSMBIBGGPSEHQ-UHFFFAOYSA-N 0 0 153.181 1.086 50 0 in-vitro ADAARN COc1ccc(CO)c(OC)c1C 409345 168250588 /nfs/dbraw/zinc/25/05/88/168250588.db2.gz OYDNASJHGPHKDB-UHFFFAOYSA-N 0 0 182.219 1.505 50 0 in-vitro ADAARN COc1ccc(C[C@@H](C)NC=O)cc1 34287968 168250648 /nfs/dbraw/zinc/25/06/48/168250648.db2.gz GWGNROSMHVOCKE-SECBINFHSA-N 0 0 193.246 1.372 50 0 in-vitro ADAARN COc1ccc(CO)c(Cl)c1 34362829 168250738 /nfs/dbraw/zinc/25/07/38/168250738.db2.gz IORXRKZALSZEPL-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1ccc(CO)cc1Cl 4089512 168250752 /nfs/dbraw/zinc/25/07/52/168250752.db2.gz TZHJVLGDHRXGDX-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1ccc(C[C@H](C)O)cc1OC 2572508 168250804 /nfs/dbraw/zinc/25/08/04/168250804.db2.gz KWJDGWGMDAQESJ-QMMMGPOBSA-N 0 0 196.246 1.627 50 0 in-vitro ADAARN COc1ccc(CNC(N)=S)cc1 244038 168250826 /nfs/dbraw/zinc/25/08/26/168250826.db2.gz KCPZCBGTVXMSPQ-UHFFFAOYSA-N 0 0 196.275 1.028 50 0 in-vitro ADAARN COc1ccc(C[C@H](C)CO)cc1 39017746 168250837 /nfs/dbraw/zinc/25/08/37/168250837.db2.gz ZCPSKKFTJPQADI-VIFPVBQESA-N 0 0 180.247 1.866 50 0 ADAARN COc1ccc(C[C@H]2CC(=O)N2)cc1 72482024 168250838 /nfs/dbraw/zinc/25/08/38/168250838.db2.gz BDPDLMKBUJZWAF-VIFPVBQESA-N 0 0 191.230 1.126 50 0 in-vitro ADAARN COc1ccc(CO)c(C)c1C 389484 168250883 /nfs/dbraw/zinc/25/08/83/168250883.db2.gz FVNIOLGSUAIZPP-UHFFFAOYSA-N 0 0 166.220 1.804 50 0 in-vitro ADAARN COc1ccc(CO)c(OC)c1 164135 168250948 /nfs/dbraw/zinc/25/09/48/168250948.db2.gz RNKOUSCCPHSCFE-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 in-vitro ADAARN COc1ccc(CO)cc1F 2545180 168250959 /nfs/dbraw/zinc/25/09/59/168250959.db2.gz HHWYYUUOGAUCKX-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1ccc(CO)c(Cl)n1 238394413 168251078 /nfs/dbraw/zinc/25/10/78/168251078.db2.gz UUVUBTFCQLRCPK-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COc1ccc(CNO)cc1 38218986 168251118 /nfs/dbraw/zinc/25/11/18/168251118.db2.gz CZPYPWDKUTWCHV-UHFFFAOYSA-N 0 0 153.181 1.174 50 0 ADAARN COc1ccc(C[C@@H](C)O)cc1OC 5751555 168251170 /nfs/dbraw/zinc/25/11/70/168251170.db2.gz KWJDGWGMDAQESJ-MRVPVSSYSA-N 0 0 196.246 1.627 50 0 ADAARN COc1ccc(CNC(C)=O)cc1 60681 168251315 /nfs/dbraw/zinc/25/13/15/168251315.db2.gz VGCSNHYGZYURJQ-UHFFFAOYSA-N 0 0 179.219 1.331 50 0 biogenic,in-vitro ADAARN COc1ccc(C[C@H](C)O)cc1 6021002 168251372 /nfs/dbraw/zinc/25/13/72/168251372.db2.gz TXIWFQCAXKAOBZ-QMMMGPOBSA-N 0 0 166.220 1.619 50 0 in-vitro ADAARN COc1ccc(CO)c(C)c1 2525488 168251394 /nfs/dbraw/zinc/25/13/94/168251394.db2.gz HIGOQWJOANGLIL-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1ccc(C[C@@H](C)NO)cc1 1689363 168251425 /nfs/dbraw/zinc/25/14/25/168251425.db2.gz FRVVGSSZWOOTGV-MRVPVSSYSA-N 0 0 181.235 1.605 50 0 ADAARN COc1ccc(COCCCO)cc1 34585793 168251469 /nfs/dbraw/zinc/25/14/69/168251469.db2.gz BGEHPNIXVMWYJD-UHFFFAOYSA-N 0 0 196.246 1.594 50 0 ADAARN COc1ccc(CO)cc1C 2528082 168251555 /nfs/dbraw/zinc/25/15/55/168251555.db2.gz UVIIQYUUEVQCOR-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1ccc(COC(C)=O)cc1 1677778 168251572 /nfs/dbraw/zinc/25/15/72/168251572.db2.gz HFNGYHHRRMSKEU-UHFFFAOYSA-N 0 0 180.203 1.758 50 0 endogenous,in-man ADAARN COc1ccc(CO)c(F)c1 2528600 168251574 /nfs/dbraw/zinc/25/15/74/168251574.db2.gz AZYGOIQKPGPBTM-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 ADAARN COc1ccc(C[C@H](C)NC=O)cc1 34287967 168251691 /nfs/dbraw/zinc/25/16/91/168251691.db2.gz GWGNROSMHVOCKE-VIFPVBQESA-N 0 0 193.246 1.372 50 0 in-vitro ADAARN COc1ccc(CO)cc1 388232 168251737 /nfs/dbraw/zinc/25/17/37/168251737.db2.gz MSHFRERJPWKJFX-UHFFFAOYSA-N 0 0 138.166 1.188 50 0 endogenous,in-man ADAARN COc1ccc(C[C@@H]2CC(=O)N2)cc1 72482023 168251767 /nfs/dbraw/zinc/25/17/67/168251767.db2.gz BDPDLMKBUJZWAF-SECBINFHSA-N 0 0 191.230 1.126 50 0 in-vitro ADAARN COc1ccc(CO)cc1OC 388569 168251778 /nfs/dbraw/zinc/25/17/78/168251778.db2.gz OEGPRYNGFWGMMV-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 biogenic,in-vitro ADAARN COc1ccc(CO)c(F)c1F 2528367 168251865 /nfs/dbraw/zinc/25/18/65/168251865.db2.gz SJKZXUYOJRZFKG-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 ADAARN COc1ccc(COCCO)cc1 72266144 168251880 /nfs/dbraw/zinc/25/18/80/168251880.db2.gz PHXZOQVBYCJBHO-UHFFFAOYSA-N 0 0 182.219 1.204 50 0 in-vitro ADAARN COc1ccc(C[C@@H](C)O)cc1 6036820 168251903 /nfs/dbraw/zinc/25/19/03/168251903.db2.gz TXIWFQCAXKAOBZ-MRVPVSSYSA-N 0 0 166.220 1.619 50 0 in-vitro ADAARN COc1ccc(F)c2c1CCC2=O 71251119 168252065 /nfs/dbraw/zinc/25/20/65/168252065.db2.gz IQRUGCAICLCNMX-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 ADAARN COc1ccc(F)cc1F 2539389 168252085 /nfs/dbraw/zinc/25/20/85/168252085.db2.gz CRMJLJFDPNJIQA-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 in-vitro ADAARN COc1ccc(Cl)cn1 8494087 168252088 /nfs/dbraw/zinc/25/20/88/168252088.db2.gz NPYYXUYLIHZYOU-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1ccc(F)c(F)c1C(N)=O 2528399 168252103 /nfs/dbraw/zinc/25/21/03/168252103.db2.gz CPANCNBFGMHWSV-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1ccc(Cl)nc1OC 35270380 168252114 /nfs/dbraw/zinc/25/21/14/168252114.db2.gz RIBNMZVQKQHUSA-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 in-vitro ADAARN COc1ccc(F)c(C=O)n1 88189874 168252251 /nfs/dbraw/zinc/25/22/51/168252251.db2.gz RKKUVFMSCLZKEV-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 in-vitro ADAARN COc1ccc(Cn2cncn2)cc1 21985102 168252259 /nfs/dbraw/zinc/25/22/59/168252259.db2.gz SRUVAHBDEGBIEQ-UHFFFAOYSA-N 0 0 189.218 1.335 50 0 in-vitro ADAARN COc1ccc(Cl)c(CO)n1 40882786 168252282 /nfs/dbraw/zinc/25/22/82/168252282.db2.gz DWFDZLRSZOVFBU-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COc1ccc(F)c(C(N)=O)c1F 2527823 168252300 /nfs/dbraw/zinc/25/23/00/168252300.db2.gz JWQAQJXFEPQZIV-UHFFFAOYSA-N 0 0 187.145 1.072 50 0 ADAARN COc1ccc(F)cc1N 1706177 168252327 /nfs/dbraw/zinc/25/23/27/168252327.db2.gz VYZUBHRSGQAROM-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1ccc(Cl)c(N)c1 388309 168252343 /nfs/dbraw/zinc/25/23/43/168252343.db2.gz GBOUQGUQUUPGLO-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1ccc(F)cc1C=O 2516794 168252368 /nfs/dbraw/zinc/25/23/68/168252368.db2.gz CRLDWFVRQNUUSZ-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1ccc(F)cc1C(=O)N(C)C 32904183 168252491 /nfs/dbraw/zinc/25/24/91/168252491.db2.gz ZAVKIBQAZCMRHB-UHFFFAOYSA-N 0 0 197.209 1.536 50 0 ADAARN COc1ccc(F)c(N)c1F 2527821 168252536 /nfs/dbraw/zinc/25/25/36/168252536.db2.gz XVLHUQRLEPQGDI-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 ADAARN COc1ccc(F)c(N)c1 21304447 168252562 /nfs/dbraw/zinc/25/25/62/168252562.db2.gz RUTKJXMYXZFXPQ-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1ccc(F)c(OC)c1 2584296 168252624 /nfs/dbraw/zinc/25/26/24/168252624.db2.gz QLJNEPOEZGFNEA-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1ccc(Cl)cc1CNN 22144212 168252645 /nfs/dbraw/zinc/25/26/45/168252645.db2.gz PDLWGAFIBSVWDY-UHFFFAOYSA-N 0 0 186.642 1.312 50 0 ADAARN COc1ccc(Cl)cc1CC(N)=O 12974267 168252673 /nfs/dbraw/zinc/25/26/73/168252673.db2.gz WOGCBVWHWCPAJL-UHFFFAOYSA-N 0 0 199.637 1.376 50 0 ADAARN COc1ccc(F)c(F)c1N 2565165 168252679 /nfs/dbraw/zinc/25/26/79/168252679.db2.gz BQTUMZLZYFMZBB-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1ccc(F)cc1 404414 168252688 /nfs/dbraw/zinc/25/26/88/168252688.db2.gz VIPWUFMFHBIKQI-UHFFFAOYSA-N 0 0 126.130 1.834 50 0 in-vitro ADAARN COc1ccc(Cl)c(NN)c1 43317252 168252695 /nfs/dbraw/zinc/25/26/95/168252695.db2.gz KCJMMGMPBAPKBU-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 in-vitro ADAARN COc1ccc(Cl)c(CO)c1F 2527872 168252703 /nfs/dbraw/zinc/25/27/03/168252703.db2.gz CZTGASKCWTWLBB-UHFFFAOYSA-N 0 0 190.601 1.980 50 0 ADAARN COc1ccc(Cl)cc1N 153252 168252741 /nfs/dbraw/zinc/25/27/41/168252741.db2.gz WBSMIPLNPSCJFS-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 ADAARN COc1ccc(F)c(CO)c1Cl 2527867 168252750 /nfs/dbraw/zinc/25/27/50/168252750.db2.gz SAXCEYXIVHOTBG-UHFFFAOYSA-N 0 0 190.601 1.980 50 0 ADAARN COc1ccc(F)c(CO)c1F 2527827 168252781 /nfs/dbraw/zinc/25/27/81/168252781.db2.gz XNWNGHHOEXEHCR-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 in-vitro ADAARN COc1ccc(F)cc1NC(C)=O 38536996 168252806 /nfs/dbraw/zinc/25/28/06/168252806.db2.gz QJOWMXRIHSCAAC-UHFFFAOYSA-N 0 0 183.182 1.793 50 0 in-vitro ADAARN COc1ccc(Cl)nn1 152973 168252850 /nfs/dbraw/zinc/25/28/50/168252850.db2.gz XBJLKXOOHLLTPG-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1ccc(F)c(F)c1CO 2528403 168252855 /nfs/dbraw/zinc/25/28/55/168252855.db2.gz TYTZXKDHCJTELI-UHFFFAOYSA-N 0 0 174.146 1.466 50 0 in-vitro ADAARN COc1ccc(F)c(C=O)c1F 2527822 168252856 /nfs/dbraw/zinc/25/28/56/168252856.db2.gz WJCGNXHXQFFRKB-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1ccc(Cl)cc1C(N)=O 2584151 168252907 /nfs/dbraw/zinc/25/29/07/168252907.db2.gz FZOOOJPISNODNI-UHFFFAOYSA-N 0 0 185.610 1.448 50 0 in-vitro ADAARN COc1ccc(F)c(O)c1F 2527830 168252937 /nfs/dbraw/zinc/25/29/37/168252937.db2.gz UOVAWRHEABQHGR-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN COc1ccc(F)c(CO)c1 2528601 168252992 /nfs/dbraw/zinc/25/29/92/168252992.db2.gz HTGQGAKXUDFXGN-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1ccc(Cl)cc1CO 394752 168253012 /nfs/dbraw/zinc/25/30/12/168253012.db2.gz GFCZAZVHUMJMJN-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 ADAARN COc1ccc(Cl)c(CO)c1 32914674 168253049 /nfs/dbraw/zinc/25/30/49/168253049.db2.gz CRJPVLAIROZFMX-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 ADAARN COc1ccc(F)c(C=O)c1 2545251 168253074 /nfs/dbraw/zinc/25/30/74/168253074.db2.gz DKIQXHIAEMGZGO-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1ccc(F)c(O)c1 34227267 168253155 /nfs/dbraw/zinc/25/31/55/168253155.db2.gz KGCLSTPUECTXNO-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1ccc(F)c(NN)c1 26893475 168253185 /nfs/dbraw/zinc/25/31/85/168253185.db2.gz ZZHIPVAUORIHAC-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 in-vitro ADAARN COc1ccc(Cl)c(N)n1 44787402 168253196 /nfs/dbraw/zinc/25/31/96/168253196.db2.gz YAXPRXMMTWDYFF-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1ccc(Cl)nc1 8698186 168253212 /nfs/dbraw/zinc/25/32/12/168253212.db2.gz ZXGHKJHRHVDMSW-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1ccc(F)cc1OC 409362 168253256 /nfs/dbraw/zinc/25/32/56/168253256.db2.gz DAGKHJDZYJFWSO-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1ccc(F)c(F)c1 409288 168253270 /nfs/dbraw/zinc/25/32/70/168253270.db2.gz DSEVNUCNUTYYHW-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 in-vitro ADAARN COc1ccc(F)c(C)n1 2384028 168253276 /nfs/dbraw/zinc/25/32/76/168253276.db2.gz IJRDFWFSEYHYLN-UHFFFAOYSA-N 0 0 141.145 1.538 50 0 in-vitro ADAARN COc1ccc(F)cc1CO 2567363 168253293 /nfs/dbraw/zinc/25/32/93/168253293.db2.gz NJDNHGOIOZXFCB-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1ccc(Cl)cc1NC=O 397875 168253313 /nfs/dbraw/zinc/25/33/13/168253313.db2.gz NNRAYKKQQYJMNZ-UHFFFAOYSA-N 0 0 185.610 1.917 50 0 ADAARN COc1ccc(Cl)cc1NN 93285 168253335 /nfs/dbraw/zinc/25/33/35/168253335.db2.gz OKPVUKFDXCAPQM-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 in-vitro ADAARN COc1ccc(F)c2c1C(=O)CC2 34334358 168253340 /nfs/dbraw/zinc/25/33/40/168253340.db2.gz RBJPSYZJIFLOCE-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 ADAARN COc1ccc(F)c(C=O)c1OC 34414100 168253353 /nfs/dbraw/zinc/25/33/53/168253353.db2.gz GDOQJEBNBOJBQX-UHFFFAOYSA-N 0 0 184.166 1.655 50 0 in-vitro ADAARN COc1ccc(Cl)c(C=O)n1 71789940 168253371 /nfs/dbraw/zinc/25/33/71/168253371.db2.gz OGXSOYMWBQVQSP-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1ccc(F)c(OC)c1F 19735924 168253385 /nfs/dbraw/zinc/25/33/85/168253385.db2.gz XBYYVWUGEHVLDO-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 in-vitro ADAARN COc1ccc(F)c(F)c1O 2528406 168253391 /nfs/dbraw/zinc/25/33/91/168253391.db2.gz HDQMXTCQIQIJFG-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 ADAARN COc1ccc(F)c(F)c1C=O 2389407 168253400 /nfs/dbraw/zinc/25/34/00/168253400.db2.gz AKOJAYHBKACKNJ-UHFFFAOYSA-N 0 0 172.130 1.786 50 0 in-vitro ADAARN COc1ccc(F)cc1O 2516795 168253408 /nfs/dbraw/zinc/25/34/08/168253408.db2.gz PPJKLEQAFZWIQY-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1ccc(NC(C)=O)c(C)c1 368684 168253555 /nfs/dbraw/zinc/25/35/55/168253555.db2.gz AYRUKGQCGNNMLA-UHFFFAOYSA-N 0 0 179.219 1.962 50 0 ADAARN COc1ccc(F)cc1[C@@H](C)O 15442980 168253609 /nfs/dbraw/zinc/25/36/09/168253609.db2.gz VLBOHPCLXJIASU-ZCFIWIBFSA-N 0 0 170.183 1.888 50 0 ADAARN COc1ccc(N)c(OC)c1OC 2566116 168253625 /nfs/dbraw/zinc/25/36/25/168253625.db2.gz XRARCMOGDHJTAL-UHFFFAOYSA-N 0 0 183.207 1.295 50 0 ADAARN COc1ccc(N)c(Cl)n1 6018085 168253691 /nfs/dbraw/zinc/25/36/91/168253691.db2.gz AOGGRVIJAHZLFK-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1ccc(N)c(F)c1 2382629 168253750 /nfs/dbraw/zinc/25/37/50/168253750.db2.gz YWUVOJJHVFLNJA-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1ccc(N)c(C(C)=O)c1OC 38584534 168253800 /nfs/dbraw/zinc/25/38/00/168253800.db2.gz BIUDWGOLBFUSCK-UHFFFAOYSA-N 0 0 195.218 1.489 50 0 in-vitro ADAARN COc1ccc(N)c2cccnc12 11919882 168253850 /nfs/dbraw/zinc/25/38/50/168253850.db2.gz PFWACEYBFBFSRM-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccc(N(C)C(C)=O)cc1 281667 168253883 /nfs/dbraw/zinc/25/38/83/168253883.db2.gz BZSWWJLVPTULPS-UHFFFAOYSA-N 0 0 179.219 1.678 50 0 ADAARN COc1ccc(N)c(OC)c1 164543 168253887 /nfs/dbraw/zinc/25/38/87/168253887.db2.gz GEQNZVKIDIPGCO-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 in-vitro ADAARN COc1ccc(N=S=O)cc1 4886887 168254007 /nfs/dbraw/zinc/25/40/07/168254007.db2.gz HFPOUXUCWPUERC-UHFFFAOYSA-N 0 0 169.205 1.723 50 0 ADAARN COc1ccc(N)cc1OC 152509 168254035 /nfs/dbraw/zinc/25/40/35/168254035.db2.gz LGDHZCLREKIGKJ-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 ADAARN COc1ccc(N=O)c(O)c1 38821552 168254044 /nfs/dbraw/zinc/25/40/44/168254044.db2.gz RNBFLAJNUZQUIK-UHFFFAOYSA-N 0 0 153.137 1.799 50 0 ADAARN COc1ccc(N)cc1OC(F)F 12505548 168254076 /nfs/dbraw/zinc/25/40/76/168254076.db2.gz AOWUCPRWGBSQJE-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 in-vitro ADAARN COc1ccc(N)c2cnccc12 35332981 168254083 /nfs/dbraw/zinc/25/40/83/168254083.db2.gz NSZPPRZWRKJASB-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ccc(N(C)C(N)=O)cc1 33649009 168254109 /nfs/dbraw/zinc/25/41/09/168254109.db2.gz FMZVAQGPUASACA-UHFFFAOYSA-N 0 0 180.207 1.210 50 0 ADAARN COc1ccc(F)cn1 2384083 168254195 /nfs/dbraw/zinc/25/41/95/168254195.db2.gz GYGABXVZIHADCT-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1ccc(N)c2c1OCCO2 4817409 168254241 /nfs/dbraw/zinc/25/42/41/168254241.db2.gz JJFOJYMKGFWPDF-UHFFFAOYSA-N 0 0 181.191 1.049 50 0 ADAARN COc1ccc(N)cc1C 1847720 168254287 /nfs/dbraw/zinc/25/42/87/168254287.db2.gz NFWPZNNZUCPLAX-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1ccc(NC(C)=O)c(N)c1 152505 168254312 /nfs/dbraw/zinc/25/43/12/168254312.db2.gz VUJSQJDPBROTSY-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 in-vitro ADAARN COc1ccc(N)cc1Cl 162405 168254369 /nfs/dbraw/zinc/25/43/69/168254369.db2.gz XQVCBOLNTSUFGD-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1ccc(N)c(Cl)c1 1686940 168254478 /nfs/dbraw/zinc/25/44/78/168254478.db2.gz LNEVUNYUJNORRV-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1ccc(N)c(C)c1 391181 168254554 /nfs/dbraw/zinc/25/45/54/168254554.db2.gz CDGNLUSBENXDGG-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1ccc(N)c(F)c1F 2528369 168254570 /nfs/dbraw/zinc/25/45/70/168254570.db2.gz MEETZAMYCFAKKW-UHFFFAOYSA-N 0 0 159.135 1.556 50 0 in-vitro ADAARN COc1ccc(N)c(C)c1C 36200610 168254603 /nfs/dbraw/zinc/25/46/03/168254603.db2.gz FAQCNWWPXWOMAH-UHFFFAOYSA-N 0 0 151.209 1.894 50 0 ADAARN COc1ccc(NC(=O)N(C)C)cc1 395166 168254659 /nfs/dbraw/zinc/25/46/59/168254659.db2.gz LCLYWJDPJMDAQN-UHFFFAOYSA-N 0 0 194.234 1.789 50 0 ADAARN COc1ccc(N)nc1Cl 75629370 168254703 /nfs/dbraw/zinc/25/47/03/168254703.db2.gz XYRKDHDEOIXQCU-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1ccc(N)c(NC(C)=O)c1 22636739 168254725 /nfs/dbraw/zinc/25/47/25/168254725.db2.gz UIEXYFNZUVYFHR-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 ADAARN COc1ccc(N2CCCC2=O)cc1 50369 168254761 /nfs/dbraw/zinc/25/47/61/168254761.db2.gz IDJCCRRYIMWLSQ-UHFFFAOYSA-N 0 0 191.230 1.822 50 0 in-vitro ADAARN COc1ccc(N(C)N=O)cc1 31483996 168254763 /nfs/dbraw/zinc/25/47/63/168254763.db2.gz KGZKEAKAKSKGAA-UHFFFAOYSA-N 0 0 166.180 1.813 50 0 ADAARN COc1ccc(F)cc1[C@H](C)O 15442982 168254775 /nfs/dbraw/zinc/25/47/75/168254775.db2.gz VLBOHPCLXJIASU-LURJTMIESA-N 0 0 170.183 1.888 50 0 ADAARN COc1ccc(N)c2ncccc12 267440 168254785 /nfs/dbraw/zinc/25/47/85/168254785.db2.gz MFLLTRMMFHENCM-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccc(N)cc1F 389573 168254823 /nfs/dbraw/zinc/25/48/23/168254823.db2.gz LJWAPDSCYTZUJU-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1ccc(F)nc1 39051549 168254838 /nfs/dbraw/zinc/25/48/38/168254838.db2.gz KSZQZUAJEWXGQM-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1ccc(N)c(OC)c1F 16159470 168254890 /nfs/dbraw/zinc/25/48/90/168254890.db2.gz VAILCKGWMRWFBD-UHFFFAOYSA-N 0 0 171.171 1.425 50 0 in-vitro ADAARN COc1ccc(NC(=O)NO)cc1 396734 168254946 /nfs/dbraw/zinc/25/49/46/168254946.db2.gz LESWPEHJOFXIJI-UHFFFAOYSA-N 0 0 182.179 1.206 50 0 ADAARN COc1ccc(N(C)C=O)cc1 44069465 168254969 /nfs/dbraw/zinc/25/49/69/168254969.db2.gz AOXIKOMIXYQQLL-UHFFFAOYSA-N 0 0 165.192 1.288 50 0 in-vitro ADAARN COc1ccc(N(C)[N+](=O)[O-])cc1 348033 168254977 /nfs/dbraw/zinc/25/49/77/168254977.db2.gz AJXZMHDWQUSAFS-UHFFFAOYSA-N 0 0 182.179 1.323 50 0 ADAARN COc1ccc(N)c2c1OCCC2=O 12341797 168254998 /nfs/dbraw/zinc/25/49/98/168254998.db2.gz XAZZOTVJTNXNJT-UHFFFAOYSA-N 0 0 193.202 1.243 50 0 ADAARN COc1ccc(N)cc1NC(C)=O 1699691 168255032 /nfs/dbraw/zinc/25/50/32/168255032.db2.gz NHHJPLIBPNEMHJ-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 in-vitro ADAARN COc1ccc(N)cc1SC 238367492 168255035 /nfs/dbraw/zinc/25/50/35/168255035.db2.gz WCIQTYNTIBMZKI-UHFFFAOYSA-N 0 0 169.249 1.999 50 0 ADAARN COc1ccc(NC(=O)C(C)C)cn1 36078071 168255061 /nfs/dbraw/zinc/25/50/61/168255061.db2.gz MDZDCZKHAOUNDT-UHFFFAOYSA-N 0 0 194.234 1.685 50 0 ADAARN COc1ccc(N)c(C(F)(F)F)n1 8698128 168255071 /nfs/dbraw/zinc/25/50/71/168255071.db2.gz XDZZWEUGFCSZAQ-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccc(NC(=O)C2CC2)cn1 2561828 168255090 /nfs/dbraw/zinc/25/50/90/168255090.db2.gz JPLCQHHISLYGRA-UHFFFAOYSA-N 0 0 192.218 1.439 50 0 ADAARN COc1ccc(N2CCNC2=O)cc1 408078 168255123 /nfs/dbraw/zinc/25/51/23/168255123.db2.gz FNWSPWKYYZASIN-UHFFFAOYSA-N 0 0 192.218 1.225 50 0 in-vitro ADAARN COc1ccc(NC(C)=O)c(OC)c1 396934 168255292 /nfs/dbraw/zinc/25/52/92/168255292.db2.gz PUOPSKXVSJHFJF-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1ccc(NC(N)=O)cc1OC 19398725 168255311 /nfs/dbraw/zinc/25/53/11/168255311.db2.gz SZTJRKJVRLTIDX-UHFFFAOYSA-N 0 0 196.206 1.194 50 0 ADAARN COc1ccc(NC(N)=S)cc1 5473 168255332 /nfs/dbraw/zinc/25/53/32/168255332.db2.gz SRYLJBWDZZMDSK-UHFFFAOYSA-N 0 0 182.248 1.351 50 0 ADAARN COc1ccc(NC(C)=O)c(O)c1 397492 168255338 /nfs/dbraw/zinc/25/53/38/168255338.db2.gz PHOAIOPTKPVQOB-UHFFFAOYSA-N 0 0 181.191 1.359 50 0 biogenic ADAARN COc1ccc(NC=O)c(C)c1 396402 168255368 /nfs/dbraw/zinc/25/53/68/168255368.db2.gz BZISSEBFTTWALG-UHFFFAOYSA-N 0 0 165.192 1.572 50 0 ADAARN COc1ccc(NC(C)=O)cc1C 226141 168255393 /nfs/dbraw/zinc/25/53/93/168255393.db2.gz MPBJOBHAURZVBO-UHFFFAOYSA-N 0 0 179.219 1.962 50 0 ADAARN COc1ccc(NC(N)=O)cc1 174337 168255405 /nfs/dbraw/zinc/25/54/05/168255405.db2.gz PGUKYDVWVXRPKK-UHFFFAOYSA-N 0 0 166.180 1.186 50 0 in-vitro ADAARN COc1ccc(NC(C)=O)cn1 3852413 168255412 /nfs/dbraw/zinc/25/54/12/168255412.db2.gz FAQHEHIKPSXQSN-UHFFFAOYSA-N 0 0 166.180 1.049 50 0 ADAARN COc1ccc(NC(C)=O)cc1 142828 168255419 /nfs/dbraw/zinc/25/54/19/168255419.db2.gz XVAIDCNLVLTVFM-UHFFFAOYSA-N 0 0 165.192 1.654 50 0 biogenic,in-vitro ADAARN COc1ccc(NC(C)=O)cc1OC 78287 168255454 /nfs/dbraw/zinc/25/54/54/168255454.db2.gz DZPYVOWPTBVRJR-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1ccc(NC(N)=O)c(OC)c1 19270230 168255459 /nfs/dbraw/zinc/25/54/59/168255459.db2.gz XVOWSSGACLUGPA-UHFFFAOYSA-N 0 0 196.206 1.194 50 0 ADAARN COc1ccc(NC(C)=O)cc1F 38761039 168255468 /nfs/dbraw/zinc/25/54/68/168255468.db2.gz AZFVYVOCDNNSKZ-UHFFFAOYSA-N 0 0 183.182 1.793 50 0 ADAARN COc1ccc(NC=O)cc1 5916765 168255476 /nfs/dbraw/zinc/25/54/76/168255476.db2.gz SXEVZVMJNXOXIJ-UHFFFAOYSA-N 0 0 151.165 1.264 50 0 in-vitro ADAARN COc1ccc(NC(C)=O)cc1N 120146 168255495 /nfs/dbraw/zinc/25/54/95/168255495.db2.gz SJWQCBCAGCEWCV-UHFFFAOYSA-N 0 0 180.207 1.236 50 0 in-vitro ADAARN COc1ccc([C@@H](C)CO)cc1 2032455 168255737 /nfs/dbraw/zinc/25/57/37/168255737.db2.gz VIPNDDUFWVYIPH-QMMMGPOBSA-N 0 0 166.220 1.791 50 0 in-vitro ADAARN COC1CN(C(=O)OC(C)(C)C)C1 39090308 168147764 /nfs/dbraw/zinc/14/77/64/168147764.db2.gz ZENIBVFXWKRVMK-UHFFFAOYSA-N 0 0 187.239 1.252 50 0 ADAARN COCC(=O)NCc1sccc1C 48343630 168147943 /nfs/dbraw/zinc/14/79/43/168147943.db2.gz VQYJAMAFTBOSLG-UHFFFAOYSA-N 0 0 199.275 1.319 50 0 ADAARN COc1ccc(OC)c(C=O)c1 1693397 168255864 /nfs/dbraw/zinc/25/58/64/168255864.db2.gz AFUKNJHPZAVHGQ-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 in-vitro ADAARN COc1ccc(OCCO)cc1 1640834 168255871 /nfs/dbraw/zinc/25/58/71/168255871.db2.gz OOWGFJQYZCXHEY-UHFFFAOYSA-N 0 0 168.192 1.066 50 0 in-vitro ADAARN COc1ccc(OC)c2c1OCO2 3472967 168255873 /nfs/dbraw/zinc/25/58/73/168255873.db2.gz HTXMJCHSFOPGME-UHFFFAOYSA-N 0 0 182.175 1.433 50 0 ADAARN COc1ccc(OC)c(C=O)c1N 1402272 168255923 /nfs/dbraw/zinc/25/59/23/168255923.db2.gz QKEMEAAMUKZVAR-UHFFFAOYSA-N 0 0 181.191 1.099 50 0 in-vitro ADAARN COc1ccc(OC)c([C@H](C)O)c1 12506342 168255954 /nfs/dbraw/zinc/25/59/54/168255954.db2.gz FOEBAVBMMWYLTA-ZETCQYMHSA-N 0 0 182.219 1.757 50 0 in-vitro ADAARN COc1ccc(OC)c(NC(C)=O)c1 135242 168255972 /nfs/dbraw/zinc/25/59/72/168255972.db2.gz HOZRMSVNIKYCMB-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1ccc(OC)c(CC(C)=O)c1 1701024 168255999 /nfs/dbraw/zinc/25/59/99/168255999.db2.gz RUCPISZJMCQMPY-UHFFFAOYSA-N 0 0 194.230 1.835 50 0 ADAARN COc1ccc(OC)c2c1CC2=O 3847826 168256003 /nfs/dbraw/zinc/25/60/03/168256003.db2.gz LHHSBDHIOUKUJD-UHFFFAOYSA-N 0 0 178.187 1.443 50 0 ADAARN COc1ccc(SCCO)cc1 2074681 168256005 /nfs/dbraw/zinc/25/60/05/168256005.db2.gz UUIPIUXSQULNPE-UHFFFAOYSA-N 0 0 184.260 1.780 50 0 ADAARN COc1ccc(OC)c(CO)c1 388568 168256078 /nfs/dbraw/zinc/25/60/78/168256078.db2.gz WGQMUABRZGUAOS-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 in-vitro ADAARN COc1ccc(OCC(C)=O)cc1 111262 168256083 /nfs/dbraw/zinc/25/60/83/168256083.db2.gz IVXPKANJKOHDKJ-UHFFFAOYSA-N 0 0 180.203 1.663 50 0 ADAARN COc1ccc(OC)c(OC)c1C=O 4290812 168256098 /nfs/dbraw/zinc/25/60/98/168256098.db2.gz APHLYZNGFCQHCT-UHFFFAOYSA-N 0 0 196.202 1.525 50 0 ADAARN COc1ccc(S(C)(=O)=O)cc1 394759 168256137 /nfs/dbraw/zinc/25/61/37/168256137.db2.gz KAZUCVUGWMQGMC-UHFFFAOYSA-N 0 0 186.232 1.099 50 0 in-vitro ADAARN COc1ccc(OC)c(CN(C)N)c1 71507336 168256173 /nfs/dbraw/zinc/25/61/73/168256173.db2.gz VMZUBSZNZVXDBJ-UHFFFAOYSA-N 0 0 196.250 1.009 50 0 ADAARN COc1ccc(OC)s1 165069 168256174 /nfs/dbraw/zinc/25/61/74/168256174.db2.gz FPRUDKWOQNIYOG-UHFFFAOYSA-N 0 0 144.195 1.765 50 0 ADAARN COc1ccc(OC)c2c1ncn2C 209036 168256220 /nfs/dbraw/zinc/25/62/20/168256220.db2.gz MXINZOOEFKJQEE-UHFFFAOYSA-N 0 0 192.218 1.591 50 0 ADAARN COc1ccc(OC)c(OC)c1OC 14628803 168256285 /nfs/dbraw/zinc/25/62/85/168256285.db2.gz QCNHIJXDZKTWSA-UHFFFAOYSA-N 0 0 198.218 1.721 50 0 ADAARN COc1ccc(OC)c2c1CCC2=O 507271 168256287 /nfs/dbraw/zinc/25/62/87/168256287.db2.gz MSGQVFMAKBIPNF-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 in-vitro ADAARN COc1ccc(OC)c(OC)c1O 75576405 168256289 /nfs/dbraw/zinc/25/62/89/168256289.db2.gz BSLBPEFKIZVHGV-UHFFFAOYSA-N 0 0 184.191 1.418 50 0 ADAARN COc1ccc(OC)cc1 388747 168256291 /nfs/dbraw/zinc/25/62/91/168256291.db2.gz OHBQPCCCRFSCAX-UHFFFAOYSA-N 0 0 138.166 1.704 50 0 endogenous,in-man ADAARN COc1ccc(OC)c(N)c1 388087 168256383 /nfs/dbraw/zinc/25/63/83/168256383.db2.gz NAZDVUBIEPVUKE-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 in-vitro ADAARN COc1ccc(OCCCO)cc1 1732302 168256430 /nfs/dbraw/zinc/25/64/30/168256430.db2.gz WMPCMSDCGYUKGU-UHFFFAOYSA-N 0 0 182.219 1.456 50 0 ADAARN COc1ccc(OC[C@@H](C)O)cc1 2556879 168256445 /nfs/dbraw/zinc/25/64/45/168256445.db2.gz VRJJZESAMSRBTH-MRVPVSSYSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN COc1ccc(OC)c(C=O)c1O 4290824 168256530 /nfs/dbraw/zinc/25/65/30/168256530.db2.gz TVMMXJBGOHHJBA-UHFFFAOYSA-N 0 0 182.175 1.222 50 0 ADAARN COc1ccc(OC)c(OC)c1 391982 168256539 /nfs/dbraw/zinc/25/65/39/168256539.db2.gz AGIQIOSHSMJYJP-UHFFFAOYSA-N 0 0 168.192 1.712 50 0 ADAARN COc1ccc(OC[C@H](C)O)cc1 26401191 168256614 /nfs/dbraw/zinc/25/66/14/168256614.db2.gz VRJJZESAMSRBTH-QMMMGPOBSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN COc1ccc(OC)c(OC)n1 77011223 168256663 /nfs/dbraw/zinc/25/66/63/168256663.db2.gz FIDKPTFJOFOUTP-UHFFFAOYSA-N 0 0 169.180 1.107 50 0 in-vitro ADAARN COc1ccc([C@@H](C)CC(N)=O)cc1 1681249 168256676 /nfs/dbraw/zinc/25/66/76/168256676.db2.gz NEJBNENMSPOJDE-QMMMGPOBSA-N 0 0 193.246 1.674 50 0 ADAARN COc1ccc(OCC(N)=S)cc1 119911 168256757 /nfs/dbraw/zinc/25/67/57/168256757.db2.gz ZJMUDUBPOVRRFX-UHFFFAOYSA-N 0 0 197.259 1.360 50 0 in-vitro ADAARN COc1ccc(OC)c(O)c1 13376191 168256912 /nfs/dbraw/zinc/25/69/12/168256912.db2.gz KYFBKHRLIHDKPB-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 ADAARN COc1ccc(OC)c(F)c1 2584336 168256946 /nfs/dbraw/zinc/25/69/46/168256946.db2.gz WNCYZVMZKSOPMU-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1ccc(SCC(N)=O)cc1 30867280 168256952 /nfs/dbraw/zinc/25/69/52/168256952.db2.gz FCVTWFWJYAJJFV-UHFFFAOYSA-N 0 0 197.259 1.273 50 0 ADAARN COc1ccc(OC)nc1 38537829 168256958 /nfs/dbraw/zinc/25/69/58/168256958.db2.gz HFFNRRVTKJCKGM-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1ccc(OC)c([C@@H](C)O)c1 12506344 168256992 /nfs/dbraw/zinc/25/69/92/168256992.db2.gz FOEBAVBMMWYLTA-SSDOTTSWSA-N 0 0 182.219 1.757 50 0 in-vitro ADAARN COc1ccc([C@@H](C)O)cc1 388331 168257110 /nfs/dbraw/zinc/25/71/10/168257110.db2.gz IUUULXXWNYKJSL-SSDOTTSWSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1ccc([C@@H](C)O)cc1F 10021355 168257249 /nfs/dbraw/zinc/25/72/49/168257249.db2.gz ODTUZRZUBPCXPW-ZCFIWIBFSA-N 0 0 170.183 1.888 50 0 ADAARN COc1ccc([C@@H](C)NO)cc1 19728792 168257350 /nfs/dbraw/zinc/25/73/50/168257350.db2.gz JUOVFZCEJRATLP-SSDOTTSWSA-N 0 0 167.208 1.735 50 0 in-vitro ADAARN COc1ccc([C@@H](C)O)cc1OC 1594206 168257352 /nfs/dbraw/zinc/25/73/52/168257352.db2.gz RTWOAVKBRMACKZ-SSDOTTSWSA-N 0 0 182.219 1.757 50 0 biogenic,in-vitro ADAARN COc1ccc([C@@H](O)C(F)F)cc1 83141670 168257410 /nfs/dbraw/zinc/25/74/10/168257410.db2.gz ISFCVJGNLBFSOB-MRVPVSSYSA-N 0 0 188.173 1.994 50 0 ADAARN COc1ccc([C@@H]([NH3+])C(=O)[O-])cc1C 3676839 168257922 /nfs/dbraw/zinc/25/79/22/168257922.db2.gz MKDABEIUZAXUSQ-SECBINFHSA-N 0 0 195.218 1.088 50 0 in-vitro ADAARN COc1ccc([C@@H](C)O)c(F)c1 37180218 168258106 /nfs/dbraw/zinc/25/81/06/168258106.db2.gz SPUCRPMJCHQPRC-ZCFIWIBFSA-N 0 0 170.183 1.888 50 0 in-vitro ADAARN COc1ccc([C@@H](C)NO)cc1OC 19728800 168258225 /nfs/dbraw/zinc/25/82/25/168258225.db2.gz AMAFGTKWJLYTSU-SSDOTTSWSA-N 0 0 197.234 1.744 50 0 ADAARN COc1ccc([C@@H](C)O)c(OC)c1 2561226 168258249 /nfs/dbraw/zinc/25/82/49/168258249.db2.gz RUANRSQPKRJMNZ-SSDOTTSWSA-N 0 0 182.219 1.757 50 0 in-vitro ADAARN COc1ccc([C@@H](N)C(F)F)cc1 20475290 168258373 /nfs/dbraw/zinc/25/83/73/168258373.db2.gz NHQIYKVNUPUUCC-MRVPVSSYSA-N 0 0 187.189 1.960 50 0 ADAARN COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 50501 168258398 /nfs/dbraw/zinc/25/83/98/168258398.db2.gz NYTANCDDCQVQHG-VIFPVBQESA-N 0 0 195.218 1.170 50 0 biogenic,in-vitro ADAARN COc1ccc([C@@H](C)NC(C)=O)cc1 30853973 168258529 /nfs/dbraw/zinc/25/85/29/168258529.db2.gz VAVVXHHTHGLBSH-MRVPVSSYSA-N 0 0 193.246 1.892 50 0 ADAARN COc1ccc([C@@H](O)C(C)(C)O)cc1 30677679 168258563 /nfs/dbraw/zinc/25/85/63/168258563.db2.gz NEPTUHIWSNKWGB-SNVBAGLBSA-N 0 0 196.246 1.500 50 0 ADAARN COc1ccc([C@@H]2CNC(=O)C2)cc1 243016 168258622 /nfs/dbraw/zinc/25/86/22/168258622.db2.gz YDVYLFOSWUPISL-VIFPVBQESA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1ccc([C@H](C)CC(N)=O)cc1 2044806 168258778 /nfs/dbraw/zinc/25/87/78/168258778.db2.gz NEJBNENMSPOJDE-MRVPVSSYSA-N 0 0 193.246 1.674 50 0 ADAARN COc1ccc([C@H](C)CO)cc1 1765219 168258780 /nfs/dbraw/zinc/25/87/80/168258780.db2.gz VIPNDDUFWVYIPH-MRVPVSSYSA-N 0 0 166.220 1.791 50 0 in-vitro ADAARN COc1ccc([C@H](O)C(C)(C)O)cc1 30677682 168258875 /nfs/dbraw/zinc/25/88/75/168258875.db2.gz NEPTUHIWSNKWGB-JTQLQIEISA-N 0 0 196.246 1.500 50 0 ADAARN COc1ccc([C@H](O)C(F)F)cc1 83141668 168258877 /nfs/dbraw/zinc/25/88/77/168258877.db2.gz ISFCVJGNLBFSOB-QMMMGPOBSA-N 0 0 188.173 1.994 50 0 ADAARN COc1ccc([C@H](C)NO)cc1 19728793 168258893 /nfs/dbraw/zinc/25/88/93/168258893.db2.gz JUOVFZCEJRATLP-ZETCQYMHSA-N 0 0 167.208 1.735 50 0 in-vitro ADAARN COc1ccc([C@H](C)NO)cc1OC 19728801 168259232 /nfs/dbraw/zinc/25/92/32/168259232.db2.gz AMAFGTKWJLYTSU-ZETCQYMHSA-N 0 0 197.234 1.744 50 0 ADAARN COc1ccc([C@H](C)O)c(F)c1 37180216 168259248 /nfs/dbraw/zinc/25/92/48/168259248.db2.gz SPUCRPMJCHQPRC-LURJTMIESA-N 0 0 170.183 1.888 50 0 in-vitro ADAARN COc1ccc([C@H](C)O)cc1OC 6487602 168259256 /nfs/dbraw/zinc/25/92/56/168259256.db2.gz RTWOAVKBRMACKZ-ZETCQYMHSA-N 0 0 182.219 1.757 50 0 biogenic,in-vitro ADAARN COc1ccc([C@H](N)C(F)F)cc1 20475291 168259279 /nfs/dbraw/zinc/25/92/79/168259279.db2.gz NHQIYKVNUPUUCC-QMMMGPOBSA-N 0 0 187.189 1.960 50 0 ADAARN COc1ccc([C@H](C)O)c(OC)c1 12506333 168259373 /nfs/dbraw/zinc/25/93/73/168259373.db2.gz RUANRSQPKRJMNZ-ZETCQYMHSA-N 0 0 182.219 1.757 50 0 in-vitro ADAARN COc1ccc([C@H](C)NC(C)=O)cc1 30853977 168259407 /nfs/dbraw/zinc/25/94/07/168259407.db2.gz VAVVXHHTHGLBSH-QMMMGPOBSA-N 0 0 193.246 1.892 50 0 ADAARN COc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 50500 168259451 /nfs/dbraw/zinc/25/94/51/168259451.db2.gz NYTANCDDCQVQHG-SECBINFHSA-N 0 0 195.218 1.170 50 0 biogenic,in-vitro ADAARN COc1ccc([C@H]([NH3+])C(=O)[O-])cc1C 2582474 168259487 /nfs/dbraw/zinc/25/94/87/168259487.db2.gz MKDABEIUZAXUSQ-VIFPVBQESA-N 0 0 195.218 1.088 50 0 in-vitro ADAARN COc1ccc([C@H](C)O)cc1 388330 168259990 /nfs/dbraw/zinc/25/99/90/168259990.db2.gz IUUULXXWNYKJSL-ZETCQYMHSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1ccc([C@H](C)O)cc1F 10021354 168259997 /nfs/dbraw/zinc/25/99/97/168259997.db2.gz ODTUZRZUBPCXPW-LURJTMIESA-N 0 0 170.183 1.888 50 0 ADAARN COc1ccc([C@H]2CNC(=O)C2)cc1 243017 168260149 /nfs/dbraw/zinc/26/01/49/168260149.db2.gz YDVYLFOSWUPISL-SECBINFHSA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1ccc([S@@](C)=O)cc1 13513613 168260342 /nfs/dbraw/zinc/26/03/42/168260342.db2.gz XSFFUNMJITWEEA-NSHDSACASA-N 0 0 170.233 1.433 50 0 ADAARN COc1ccc([S@](C)=O)cc1 13513615 168260577 /nfs/dbraw/zinc/26/05/77/168260577.db2.gz XSFFUNMJITWEEA-LLVKDONJSA-N 0 0 170.233 1.433 50 0 ADAARN COc1ccc([S@](C)(=N)=O)cc1 39233505 168260699 /nfs/dbraw/zinc/26/06/99/168260699.db2.gz VLNKBRMXGWEJFX-GFCCVEGCSA-N 0 0 185.248 1.731 50 0 ADAARN COc1ccc([S@@](C)(=N)=O)cc1 100506384 168260811 /nfs/dbraw/zinc/26/08/11/168260811.db2.gz VLNKBRMXGWEJFX-LBPRGKRZSA-N 0 0 185.248 1.731 50 0 ADAARN COc1ccc2c(c1)CCC(=O)O2 11535733 168260984 /nfs/dbraw/zinc/26/09/84/168260984.db2.gz BFRVCQPRUJFVFU-UHFFFAOYSA-N 0 0 178.187 1.547 50 0 ADAARN COc1ccc2c(c1)C(=O)CCN2 5010557 168261008 /nfs/dbraw/zinc/26/10/08/168261008.db2.gz DNEJGKYNLMKDEA-UHFFFAOYSA-N 0 0 177.203 1.694 50 0 in-vitro ADAARN COc1ccc2c(c1)CNCS2 95079419 168261047 /nfs/dbraw/zinc/26/10/47/168261047.db2.gz KMYDYHSUBQFSRV-UHFFFAOYSA-N 0 0 181.260 1.848 50 0 ADAARN COc1ccc2c(N)[nH]nc2c1F 95215847 168261077 /nfs/dbraw/zinc/26/10/77/168261077.db2.gz WREPEDRKEDZBOY-UHFFFAOYSA-N 0 0 181.170 1.293 50 0 ADAARN COc1ccc2c(c1)CC[C@@H]2O 2036332 168261085 /nfs/dbraw/zinc/26/10/85/168261085.db2.gz DDCHXICIPBSSAX-JTQLQIEISA-N 0 0 164.204 1.675 50 0 ADAARN COc1ccc2c(=O)[nH][nH]c2c1 16677904 168261115 /nfs/dbraw/zinc/26/11/15/168261115.db2.gz BSMAHLLCCMSTGQ-UHFFFAOYSA-N 0 0 164.164 1.277 50 0 ADAARN COc1ccc2c(c1)C(=O)CO2 1597662 168261137 /nfs/dbraw/zinc/26/11/37/168261137.db2.gz VKHVAQOGXRYNNQ-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 in-vitro ADAARN COc1ccc2c(c1)C=NC2=O 82237870 168261147 /nfs/dbraw/zinc/26/11/47/168261147.db2.gz RKVNVTRCRKKOOW-UHFFFAOYSA-N 0 0 161.160 1.268 50 0 ADAARN COc1ccc2c(c1)CNCCC2=O 66055303 168261171 /nfs/dbraw/zinc/26/11/71/168261171.db2.gz ROMCWLQFDZAHSR-UHFFFAOYSA-N 0 0 191.230 1.371 50 0 ADAARN COc1ccc2c[nH]c(=O)cc2c1 85346297 168261199 /nfs/dbraw/zinc/26/11/99/168261199.db2.gz LSNUWPHRKQQRNF-UHFFFAOYSA-N 0 0 175.187 1.197 50 0 ADAARN COc1ccc2c(N)noc2c1 39168230 168261259 /nfs/dbraw/zinc/26/12/59/168261259.db2.gz UYWCFQVFVCXHCP-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 in-vitro ADAARN COc1ccc2c(c1)CC(=O)N2 1436083 168261302 /nfs/dbraw/zinc/26/13/02/168261302.db2.gz DFGZEOUBIHLXFD-UHFFFAOYSA-N 0 0 163.176 1.190 50 0 in-vitro ADAARN COc1ccc2c(c1)CCCNC2=O 401388 168261335 /nfs/dbraw/zinc/26/13/35/168261335.db2.gz UHZFXZPXSCTPSC-UHFFFAOYSA-N 0 0 191.230 1.371 50 0 ADAARN COc1ccc2c(c1)CCN2 13462668 168261469 /nfs/dbraw/zinc/26/14/69/168261469.db2.gz YYDYAQAVAHKFJO-UHFFFAOYSA-N 0 0 149.193 1.663 50 0 in-vitro ADAARN COc1ccc2c(c1)CC(=O)NC=C2 6258877 168261496 /nfs/dbraw/zinc/26/14/96/168261496.db2.gz OQNNFDKEVAURGV-UHFFFAOYSA-N 0 0 189.214 1.338 50 0 in-vitro ADAARN COc1ccc2c(c1)COCC2=O 49588547 168261500 /nfs/dbraw/zinc/26/15/00/168261500.db2.gz BPLNVFZLTMUAEI-UHFFFAOYSA-N 0 0 178.187 1.408 50 0 in-vitro ADAARN COc1ccc2c(c1)CC(=O)CC2 4027233 168261610 /nfs/dbraw/zinc/26/16/10/168261610.db2.gz XEAPZXNZOJGVCZ-UHFFFAOYSA-N 0 0 176.215 1.753 50 0 in-vitro ADAARN COc1ccc2c(c1)CC[C@@H](O)C2 32007106 168261620 /nfs/dbraw/zinc/26/16/20/168261620.db2.gz HQYTZERMKCBGHG-SNVBAGLBSA-N 0 0 178.231 1.545 50 0 in-vitro ADAARN COc1ccc2c(c1)CCC(=O)C2 3880912 168261637 /nfs/dbraw/zinc/26/16/37/168261637.db2.gz RMRKDYNVZWKAFP-UHFFFAOYSA-N 0 0 176.215 1.753 50 0 in-vitro ADAARN COc1ccc2c(c1)CC(=O)CO2 34204615 168261641 /nfs/dbraw/zinc/26/16/41/168261641.db2.gz KUNSCSSLJIBBFD-UHFFFAOYSA-N 0 0 178.187 1.199 50 0 in-vitro ADAARN COc1ccc2c(N)ncnc2c1 32544474 168261740 /nfs/dbraw/zinc/26/17/40/168261740.db2.gz OPTQENVXDQCIOV-UHFFFAOYSA-N 0 0 175.191 1.221 50 0 in-vitro ADAARN COc1ccc2c(c1)CC(=O)C2 32911594 168261755 /nfs/dbraw/zinc/26/17/55/168261755.db2.gz CEYJHHLKVOTTOC-UHFFFAOYSA-N 0 0 162.188 1.363 50 0 in-vitro ADAARN COc1ccc2c(c1)COC2=O 38995752 168261781 /nfs/dbraw/zinc/26/17/81/168261781.db2.gz KLMRELXLQGRFDO-UHFFFAOYSA-N 0 0 164.160 1.366 50 0 ADAARN COc1ccc2c(c1)CCO2 28580496 168261806 /nfs/dbraw/zinc/26/18/06/168261806.db2.gz BEUYIWOWEBGZHX-UHFFFAOYSA-N 0 0 150.177 1.630 50 0 ADAARN COc1ccc2c(c1)C(=O)[C@@H](C)O2 43633032 168261815 /nfs/dbraw/zinc/26/18/15/168261815.db2.gz DRELQAUAWVSPDC-ZCFIWIBFSA-N 0 0 178.187 1.659 50 0 ADAARN COc1ccc2c(c1)CCC(=O)N2 3880893 168261840 /nfs/dbraw/zinc/26/18/40/168261840.db2.gz XHKXYVRULOMTOW-UHFFFAOYSA-N 0 0 177.203 1.580 50 0 in-vitro ADAARN COc1ccc2c(c1)CCC2=O 391180 168261844 /nfs/dbraw/zinc/26/18/44/168261844.db2.gz QOPRWBRNMPANKN-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 biogenic,in-vitro ADAARN COc1ccc2c(c1)CC(=O)N2C 7974947 168261850 /nfs/dbraw/zinc/26/18/50/168261850.db2.gz YXVGOFNUARFVQV-UHFFFAOYSA-N 0 0 177.203 1.214 50 0 ADAARN COc1ccc2c(c1)C(=O)NCCC2 12649605 168261906 /nfs/dbraw/zinc/26/19/06/168261906.db2.gz GPWGAOXFZLKGQY-UHFFFAOYSA-N 0 0 191.230 1.371 50 0 in-vitro ADAARN COc1ccc2c(c1)CC[C@H](O)C2 32007104 168261973 /nfs/dbraw/zinc/26/19/73/168261973.db2.gz HQYTZERMKCBGHG-JTQLQIEISA-N 0 0 178.231 1.545 50 0 in-vitro ADAARN COc1ccc2c(c1)C(=O)[C@H](C)O2 105285071 168262064 /nfs/dbraw/zinc/26/20/64/168262064.db2.gz DRELQAUAWVSPDC-LURJTMIESA-N 0 0 178.187 1.659 50 0 ADAARN COc1ccc2c(c1)C(=O)CCO2 8210034 168262167 /nfs/dbraw/zinc/26/21/67/168262167.db2.gz LQIYOSKKKUPTRP-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN COc1ccc2c(c1)C(C)(C)NC2=O 39039111 168262277 /nfs/dbraw/zinc/26/22/77/168262277.db2.gz ZLMBGBZUFNKJRJ-UHFFFAOYSA-N 0 0 191.230 1.674 50 0 ADAARN COc1ccc2c(c1)CC[C@H]2O 1596667 168262279 /nfs/dbraw/zinc/26/22/79/168262279.db2.gz DDCHXICIPBSSAX-SNVBAGLBSA-N 0 0 164.204 1.675 50 0 ADAARN COc1ccc2c(c1)CC(=O)OC2 96111258 168262295 /nfs/dbraw/zinc/26/22/95/168262295.db2.gz MZCUENAEZDQRBN-UHFFFAOYSA-N 0 0 178.187 1.295 50 0 in-vitro ADAARN COc1ccc2c(c1)C1(CC1)C(=O)N2 91692350 168262299 /nfs/dbraw/zinc/26/22/99/168262299.db2.gz UPMRQHOKXJCZIW-UHFFFAOYSA-N 0 0 189.214 1.679 50 0 ADAARN COc1ccc2c(N)nn(C)c2c1 20357528 168262302 /nfs/dbraw/zinc/26/23/02/168262302.db2.gz CXHKBOGVQFHMCG-UHFFFAOYSA-N 0 0 177.207 1.164 50 0 ADAARN COc1ccc2c(N)nn(C)c2c1F 95215848 168262310 /nfs/dbraw/zinc/26/23/10/168262310.db2.gz QEKAGIWOLGNLAE-UHFFFAOYSA-N 0 0 195.197 1.303 50 0 ADAARN COc1ccc2c(c1)C(=O)OC2 400280 168262359 /nfs/dbraw/zinc/26/23/59/168262359.db2.gz YEGQYRDJSUITQT-UHFFFAOYSA-N 0 0 164.160 1.366 50 0 ADAARN COc1ccc2c(c1)CCCC(=O)N2 401381 168262436 /nfs/dbraw/zinc/26/24/36/168262436.db2.gz GZRSCYDBGFKKHY-UHFFFAOYSA-N 0 0 191.230 1.970 50 0 ADAARN COc1ccc2c(c1)CC[C@H]([NH3+])C2=O 39410635 168262502 /nfs/dbraw/zinc/26/25/02/168262502.db2.gz YVMVEWTZYMAQEG-JTQLQIEISA-N 0 0 191.230 1.151 50 0 ADAARN COc1ccc2c(c1)SCC(=O)N2 58272 168262595 /nfs/dbraw/zinc/26/25/95/168262595.db2.gz ZITGVVWIRFDIBZ-UHFFFAOYSA-N 0 0 195.243 1.739 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)[C@H](C)O2 62521904 168262598 /nfs/dbraw/zinc/26/25/98/168262598.db2.gz FTHIJRUPPWMSJE-LURJTMIESA-N 0 0 193.202 1.415 50 0 in-vitro ADAARN COc1ccc2c(c1)OCCN2 95775325 168262675 /nfs/dbraw/zinc/26/26/75/168262675.db2.gz SHPHWZPKRWHBKE-UHFFFAOYSA-N 0 0 165.192 1.500 50 0 in-vitro ADAARN COc1ccc2c(c1)[C@@H](O)CCN2 15019554 168262683 /nfs/dbraw/zinc/26/26/83/168262683.db2.gz HDKOHPPRCQYVJA-JTQLQIEISA-N 0 0 179.219 1.544 50 0 ADAARN COc1ccc2c(c1)NCCC2=O 405060 168262718 /nfs/dbraw/zinc/26/27/18/168262718.db2.gz FXMJBPUDUVWRGI-UHFFFAOYSA-N 0 0 177.203 1.694 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)CO2 15019417 168262741 /nfs/dbraw/zinc/26/27/41/168262741.db2.gz YWGRZAGXNFIQBO-UHFFFAOYSA-N 0 0 179.175 1.026 50 0 ADAARN COc1ccc2c(c1)NC(=O)CCC2 40405 168262840 /nfs/dbraw/zinc/26/28/40/168262840.db2.gz BKZDEMMOMTUSPL-UHFFFAOYSA-N 0 0 191.230 1.970 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)CS2 36437167 168262992 /nfs/dbraw/zinc/26/29/92/168262992.db2.gz BHBDNZLTNMQLQX-UHFFFAOYSA-N 0 0 195.243 1.739 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)C2(F)F 95774132 168262995 /nfs/dbraw/zinc/26/29/95/168262995.db2.gz RTJFCSUUOUEDHP-UHFFFAOYSA-N 0 0 199.156 1.739 50 0 ADAARN COc1ccc2c(c1)N[C@@H](C)C(=O)N2 76887633 168263027 /nfs/dbraw/zinc/26/30/27/168263027.db2.gz ZYPJNBCYPADVAV-LURJTMIESA-N 0 0 192.218 1.448 50 0 in-vitro ADAARN COc1ccc2c(c1)NCC2 8699788 168263056 /nfs/dbraw/zinc/26/30/56/168263056.db2.gz GKFGHNMPMAXWQS-UHFFFAOYSA-N 0 0 149.193 1.663 50 0 in-vitro ADAARN COc1ccc2c(c1)OCC(=O)N2 16227741 168263250 /nfs/dbraw/zinc/26/32/50/168263250.db2.gz UGJVRGLKGBFDOD-UHFFFAOYSA-N 0 0 179.175 1.026 50 0 in-vitro ADAARN COc1ccc2c(c1)OC(=O)CC2 53296154 168263293 /nfs/dbraw/zinc/26/32/93/168263293.db2.gz JHGVLAHJJNKSAW-UHFFFAOYSA-N 0 0 178.187 1.547 50 0 biogenic,in-vitro ADAARN COc1ccc2c(c1)OCCC2=O 3898896 168263341 /nfs/dbraw/zinc/26/33/41/168263341.db2.gz DISYDHABSCTQFK-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN COc1ccc2c(c1)OCC(=O)C2 36420050 168263348 /nfs/dbraw/zinc/26/33/48/168263348.db2.gz FZNSDPYTCOXWSZ-UHFFFAOYSA-N 0 0 178.187 1.199 50 0 in-vitro ADAARN COc1ccc2c(c1)[C@@H](O)C[C@@H](C)N2 3999336 168263390 /nfs/dbraw/zinc/26/33/90/168263390.db2.gz MYGAILVHWNDZQG-HQJQHLMTSA-N 0 0 193.246 1.933 50 0 biogenic ADAARN COc1ccc2c(c1)NC(=O)CC2 39333906 168263392 /nfs/dbraw/zinc/26/33/92/168263392.db2.gz CCIMBZKQVFPGCF-UHFFFAOYSA-N 0 0 177.203 1.580 50 0 ADAARN COc1ccc2c(c1)NC(=O)[C@@H](C)O2 62521901 168263446 /nfs/dbraw/zinc/26/34/46/168263446.db2.gz FTHIJRUPPWMSJE-ZCFIWIBFSA-N 0 0 193.202 1.415 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)C21CC1 96028820 168263534 /nfs/dbraw/zinc/26/35/34/168263534.db2.gz XIKMUFAOPDTESY-UHFFFAOYSA-N 0 0 189.214 1.679 50 0 ADAARN COc1ccc2c(c1)OCO2 5918404 168263563 /nfs/dbraw/zinc/26/35/63/168263563.db2.gz ZOILPUKKYLZIMU-UHFFFAOYSA-N 0 0 152.149 1.424 50 0 ADAARN COc1ccc2c(c1)NCC(=O)N2 76887630 168263570 /nfs/dbraw/zinc/26/35/70/168263570.db2.gz QAYBMYCNIBSZJH-UHFFFAOYSA-N 0 0 178.191 1.059 50 0 ADAARN COc1ccc2c(c1)NCCO2 8699802 168263614 /nfs/dbraw/zinc/26/36/14/168263614.db2.gz XLJYIYIBJUWRLF-UHFFFAOYSA-N 0 0 165.192 1.500 50 0 in-vitro ADAARN COc1ccc2c(c1)NC[C@@H](C)O2 36220519 168263660 /nfs/dbraw/zinc/26/36/60/168263660.db2.gz PNYPRNZOFMKVSJ-SSDOTTSWSA-N 0 0 179.219 1.888 50 0 in-vitro ADAARN COc1ccc2c(c1)OCCO2 96191909 168263772 /nfs/dbraw/zinc/26/37/72/168263772.db2.gz BHVMWYAFPVJCTG-UHFFFAOYSA-N 0 0 166.176 1.466 50 0 ADAARN COc1ccc2c(c1)NCCN2 76887663 168263792 /nfs/dbraw/zinc/26/37/92/168263792.db2.gz SXRFQDARJDXESM-UHFFFAOYSA-N 0 0 164.208 1.533 50 0 ADAARN COc1ccc2c(c1)OCC2=O 2028097 168263990 /nfs/dbraw/zinc/26/39/90/168263990.db2.gz BLLMRPOVMOPQKC-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 in-vitro ADAARN COc1ccc2c(c1)NC(=O)C2 2561344 168264010 /nfs/dbraw/zinc/26/40/10/168264010.db2.gz OXOQGUGIJKUSRP-UHFFFAOYSA-N 0 0 163.176 1.190 50 0 in-vitro ADAARN COc1ccc2c(c1)NC[C@H](C)O2 36220521 168264013 /nfs/dbraw/zinc/26/40/13/168264013.db2.gz PNYPRNZOFMKVSJ-ZETCQYMHSA-N 0 0 179.219 1.888 50 0 in-vitro ADAARN COc1ccc2c(c1)[C@@H](O)C[C@H](C)N2 2127699 168264035 /nfs/dbraw/zinc/26/40/35/168264035.db2.gz MYGAILVHWNDZQG-CPCISQLKSA-N 0 0 193.246 1.933 50 0 ADAARN COc1ccc2ccc(N)cc2n1 146998092 168264111 /nfs/dbraw/zinc/26/41/11/168264111.db2.gz IMIVOSRFWHGEBI-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ccc2c(c1)c(C=O)cn2C 515302 168264140 /nfs/dbraw/zinc/26/41/40/168264140.db2.gz OFNAEHQJIMREFJ-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 in-vitro ADAARN COc1ccc2c(c1F)C(=O)NC2 89211559 168264215 /nfs/dbraw/zinc/26/42/15/168264215.db2.gz PBMQYRIHNKEHPH-UHFFFAOYSA-N 0 0 181.166 1.078 50 0 in-vitro ADAARN COc1ccc2c(c1)nc(C=O)n2C 30822806 168264307 /nfs/dbraw/zinc/26/43/07/168264307.db2.gz ZMLZMIXKMFTTJQ-UHFFFAOYSA-N 0 0 190.202 1.394 50 0 in-vitro ADAARN COc1ccc2cc(O)ccc2n1 39089898 168264314 /nfs/dbraw/zinc/26/43/14/168264314.db2.gz HNLXDDVEGXVWFW-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN COc1ccc2c(c1O)CCC2=O 75568258 168264376 /nfs/dbraw/zinc/26/43/76/168264376.db2.gz KVDBZTOTAJPENN-UHFFFAOYSA-N 0 0 178.187 1.530 50 0 ADAARN COc1ccc2c(c1)c(=O)ccn2C 40164083 168264434 /nfs/dbraw/zinc/26/44/34/168264434.db2.gz CPCYXHAGDYVVMK-UHFFFAOYSA-N 0 0 189.214 1.547 50 0 ADAARN COc1ccc2c(n1)CCCN2 95764148 168264590 /nfs/dbraw/zinc/26/45/90/168264590.db2.gz XCLZTKZAAHOQRP-UHFFFAOYSA-N 0 0 164.208 1.448 50 0 ADAARN COc1ccc2c(c1C=O)CCO2 34179732 168264605 /nfs/dbraw/zinc/26/46/05/168264605.db2.gz CIJTYVNAGPHTGD-UHFFFAOYSA-N 0 0 178.187 1.443 50 0 ADAARN COc1ccc2c(c1)[C@H](O)C[C@H](C)N2 525485 168264619 /nfs/dbraw/zinc/26/46/19/168264619.db2.gz MYGAILVHWNDZQG-WRWORJQWSA-N 0 0 193.246 1.933 50 0 ADAARN COc1ccc2c(c1F)CCC2=O 104682015 168264655 /nfs/dbraw/zinc/26/46/55/168264655.db2.gz PHWKZJQHPREIDN-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 in-vitro ADAARN COc1ccc2cccc(N)c2n1 13214373 168264670 /nfs/dbraw/zinc/26/46/70/168264670.db2.gz QURAWDWTNZXEDT-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ccc2c(c1)[C@H](O)C[C@@H](C)N2 4000115 168264682 /nfs/dbraw/zinc/26/46/82/168264682.db2.gz MYGAILVHWNDZQG-RDDDGLTNSA-N 0 0 193.246 1.933 50 0 biogenic ADAARN COc1ccc2ccc(=O)oc2c1O 2545403 168264691 /nfs/dbraw/zinc/26/46/91/168264691.db2.gz KIGCGZUAVODHMD-UHFFFAOYSA-N 0 0 192.170 1.507 50 0 endogenous,in-man ADAARN COc1ccc2cc(C=O)[nH]c2c1 71774381 168264710 /nfs/dbraw/zinc/26/47/10/168264710.db2.gz HHQOSJVLKIANHF-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 ADAARN COc1ccc2c(ccc[n+]2[O-])c1 74150 168264718 /nfs/dbraw/zinc/26/47/18/168264718.db2.gz BWEGRKPOJXNZSK-UHFFFAOYSA-N 0 0 175.187 1.482 50 0 ADAARN COc1ccc2c(c1OC)CCC2=O 219414 168264735 /nfs/dbraw/zinc/26/47/35/168264735.db2.gz XQODIRIVQXQUFN-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 in-vitro ADAARN COc1ccc2c(ccn2O)n1 85477316 168264753 /nfs/dbraw/zinc/26/47/53/168264753.db2.gz JDRVVWDKMHNZTC-UHFFFAOYSA-N 0 0 164.164 1.282 50 0 in-vitro ADAARN COc1ccc2c(n1)NCCC2=O 82046887 168264783 /nfs/dbraw/zinc/26/47/83/168264783.db2.gz WCMJRFNURGOUQZ-UHFFFAOYSA-N 0 0 178.191 1.089 50 0 in-vitro ADAARN COc1ccc2c(c1)sc(=N)n2C 1759742 168264855 /nfs/dbraw/zinc/26/48/55/168264855.db2.gz KNTMUWQCLYTQAY-UHFFFAOYSA-N 0 0 194.259 1.728 50 0 ADAARN COc1ccc2c(c1)cc(C=O)n2C 16941651 168264901 /nfs/dbraw/zinc/26/49/01/168264901.db2.gz BPFVJINOLTXHPJ-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 in-vitro ADAARN COc1ccc2c(n1)NCC2 76578053 168264959 /nfs/dbraw/zinc/26/49/59/168264959.db2.gz SEFUFJNUFYWOOC-UHFFFAOYSA-N 0 0 150.181 1.058 50 0 ADAARN COc1ccc2c(cnn2C)c1 75937283 168264987 /nfs/dbraw/zinc/26/49/87/168264987.db2.gz OOEFSMREJFZPQM-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 ADAARN COc1ccc2cc[nH]c2n1 14984905 168265055 /nfs/dbraw/zinc/26/50/55/168265055.db2.gz LNEHZEFKSUBWTA-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1ccc2c(c1)nc(CO)n2C 4629581 168265062 /nfs/dbraw/zinc/26/50/62/168265062.db2.gz KWQYYNACBOPARZ-UHFFFAOYSA-N 0 0 192.218 1.074 50 0 ADAARN COc1ccc2c(c1)[C@H](O)CCN2 15019553 168265077 /nfs/dbraw/zinc/26/50/77/168265077.db2.gz HDKOHPPRCQYVJA-SNVBAGLBSA-N 0 0 179.219 1.544 50 0 ADAARN COc1ccc2c(c1N)CCC2 96300685 168265098 /nfs/dbraw/zinc/26/50/98/168265098.db2.gz YBIMPTLLAIXAFW-UHFFFAOYSA-N 0 0 163.220 1.766 50 0 in-vitro ADAARN COc1ccc2ccc(=O)[nH]c2c1 22010325 168265146 /nfs/dbraw/zinc/26/51/46/168265146.db2.gz AUHADULCABPIFC-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1ccc2cccnc2c1N 39316080 168265158 /nfs/dbraw/zinc/26/51/58/168265158.db2.gz FOGHIAFDVVSMOK-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ccc2cc(N)ccc2n1 35343735 168265225 /nfs/dbraw/zinc/26/52/25/168265225.db2.gz CHGNRVWOYGNMMI-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ccc2cccc(O)c2n1 235880 168265245 /nfs/dbraw/zinc/26/52/45/168265245.db2.gz AJWJCDDMGBKWAW-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 biogenic,in-vitro ADAARN COc1ccc2c(c1C)C(=O)NC2 72115237 168265280 /nfs/dbraw/zinc/26/52/80/168265280.db2.gz DZDRBBAYZARKBU-UHFFFAOYSA-N 0 0 177.203 1.247 50 0 ADAARN COc1ccc2cc(C)c(=O)[nH]c2c1 61997524 168265322 /nfs/dbraw/zinc/26/53/22/168265322.db2.gz WGUHEAFTNLNLEA-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN COc1ccc2c(c1)ncn2C 5331246 168265328 /nfs/dbraw/zinc/26/53/28/168265328.db2.gz HQACNRVQEIYCKZ-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 ADAARN COc1ccc2cc(C(N)=O)[nH]c2c1 8494169 168265335 /nfs/dbraw/zinc/26/53/35/168265335.db2.gz TWNJWIQUKHASFD-UHFFFAOYSA-N 0 0 190.202 1.275 50 0 ADAARN COc1ccc2c(n1)C(C)(C)NC2=O 95831341 168265363 /nfs/dbraw/zinc/26/53/63/168265363.db2.gz PZWRYLXDGPTZTO-UHFFFAOYSA-N 0 0 192.218 1.069 50 0 in-vitro ADAARN COc1ccc2c(c1OC)OCC2=O 3201060 168265419 /nfs/dbraw/zinc/26/54/19/168265419.db2.gz KZCXMVUPIHBDQP-UHFFFAOYSA-N 0 0 194.186 1.279 50 0 in-vitro ADAARN COc1ccc2cc(N)cnc2c1 5387034 168265445 /nfs/dbraw/zinc/26/54/45/168265445.db2.gz HKLSFALZGDMVDE-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccc2c(c1OC)C(=O)CC2 34526451 168265464 /nfs/dbraw/zinc/26/54/64/168265464.db2.gz UUUDFFGGORMLAR-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 ADAARN COc1ccc2c(c1)[C@H](O)CCO2 33495036 168265475 /nfs/dbraw/zinc/26/54/75/168265475.db2.gz REGASJUMDXLFAS-SECBINFHSA-N 0 0 180.203 1.511 50 0 in-vitro ADAARN COc1ccc2c(c1OC)C(=O)OC2 161294 168265488 /nfs/dbraw/zinc/26/54/88/168265488.db2.gz ORFFGRQMMWVHIB-UHFFFAOYSA-N 0 0 194.186 1.374 50 0 endogenous,in-man ADAARN COc1ccc2c(c1)c(CO)cn2C 1507044 168265497 /nfs/dbraw/zinc/26/54/97/168265497.db2.gz SFQDLZHDCWLFEF-UHFFFAOYSA-N 0 0 191.230 1.679 50 0 ADAARN COc1ccc2cc[nH]c(=O)c2c1 33358949 168265508 /nfs/dbraw/zinc/26/55/08/168265508.db2.gz UXAZFUABINHWGY-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 in-vitro ADAARN COc1ccc2c(c1N)C(=O)CC2 169748296 168265547 /nfs/dbraw/zinc/26/55/47/168265547.db2.gz NBPAGRDSNBNJDH-UHFFFAOYSA-N 0 0 177.203 1.406 50 0 ADAARN COc1ccc2c[nH]c(=O)cc2c1 39119761 168265558 /nfs/dbraw/zinc/26/55/58/168265558.db2.gz PSWRCWZNJABOKJ-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1ccc2ccc(=O)oc2c1 391177 168265560 /nfs/dbraw/zinc/26/55/60/168265560.db2.gz LIIALPBMIOVAHH-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 endogenous,in-man ADAARN COc1ccc2c(n1)SCC(=N)N2 13209220 168265587 /nfs/dbraw/zinc/26/55/87/168265587.db2.gz UVHCJTYFEBAOIK-UHFFFAOYSA-N 0 0 195.247 1.185 50 0 ADAARN COc1cccc(-c2c[nH]nc2N)c1 20244097 168265737 /nfs/dbraw/zinc/26/57/37/168265737.db2.gz LYOAJAJFWJZMIS-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 ADAARN COc1ccc2nc(C)[nH]c(=O)c2c1 8586332 168265782 /nfs/dbraw/zinc/26/57/82/168265782.db2.gz JOGHWTUPCJOYMF-UHFFFAOYSA-N 0 0 190.202 1.240 50 0 biogenic,in-vitro ADAARN COc1ccc2ncc(F)cc2n1 91297033 168265826 /nfs/dbraw/zinc/26/58/26/168265826.db2.gz JRNKDUBTSNDYCD-UHFFFAOYSA-N 0 0 178.166 1.778 50 0 ADAARN COc1cccc(-c2cnc(N)o2)c1 41204951 168265857 /nfs/dbraw/zinc/26/58/57/168265857.db2.gz UQAJFVMZRLWMOK-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 ADAARN COc1ccc2[nH]c(C)nc2c1 9940391 168265866 /nfs/dbraw/zinc/26/58/66/168265866.db2.gz KNQUHMCADKEUNP-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN COc1ccc2ncnc(N)c2c1 71618102 168265884 /nfs/dbraw/zinc/26/58/84/168265884.db2.gz QVBPHARYACNVKM-UHFFFAOYSA-N 0 0 175.191 1.221 50 0 in-vitro ADAARN COc1ccc2nccc(C=O)c2n1 72233273 168265924 /nfs/dbraw/zinc/26/59/24/168265924.db2.gz JSHPICHDBDUEFJ-UHFFFAOYSA-N 0 0 188.186 1.451 50 0 ADAARN COc1ccc2nccn2c1 35564975 168265965 /nfs/dbraw/zinc/26/59/65/168265965.db2.gz HLTPJCOHIDPWTP-UHFFFAOYSA-N 0 0 148.165 1.343 50 0 in-vitro ADAARN COc1ccc2ocnc2c1 39318619 168266011 /nfs/dbraw/zinc/26/60/11/168266011.db2.gz IQQKXTVYGHYXFX-UHFFFAOYSA-N 0 0 149.149 1.836 50 0 in-vitro ADAARN COc1ccc2nccc(N)c2n1 39089941 168266031 /nfs/dbraw/zinc/26/60/31/168266031.db2.gz VUHCPMIDSUGHNO-UHFFFAOYSA-N 0 0 175.191 1.221 50 0 in-vitro ADAARN COc1ccc2nc(N)oc2c1F 97757410 168266055 /nfs/dbraw/zinc/26/60/55/168266055.db2.gz VVHPYURSHKNJHX-UHFFFAOYSA-N 0 0 182.154 1.558 50 0 ADAARN COc1cccc(-c2cc(N)n[nH]2)c1 4234698 168266070 /nfs/dbraw/zinc/26/60/70/168266070.db2.gz KTRHWGYZQAKQQQ-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 in-vitro ADAARN COc1cccc(-c2nonc2N)c1 49806646 168266071 /nfs/dbraw/zinc/26/60/71/168266071.db2.gz FGEJAVUASZFJAJ-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 in-vitro ADAARN COc1ccc2c[nH]nc2c1 16677913 168266080 /nfs/dbraw/zinc/26/60/80/168266080.db2.gz CYEQSOYROKGJDA-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 ADAARN COc1ccc2nccnc2c1 1681118 168266090 /nfs/dbraw/zinc/26/60/90/168266090.db2.gz BURIFIXTNVTJJN-UHFFFAOYSA-N 0 0 160.176 1.638 50 0 in-vitro ADAARN COc1cccc(-c2nnco2)c1 15423454 168266122 /nfs/dbraw/zinc/26/61/22/168266122.db2.gz HNLLIIVZVPRWMQ-UHFFFAOYSA-N 0 0 176.175 1.745 50 0 ADAARN COc1ccc2oc(=O)ccc2c1 2566046 168266125 /nfs/dbraw/zinc/26/61/25/168266125.db2.gz VKVCJIMMVPXDQD-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 in-vitro ADAARN COc1ccc2[nH]c([C@@H](C)O)nc2c1 13144648 168266159 /nfs/dbraw/zinc/26/61/59/168266159.db2.gz JQWUCRAPWREFES-ZCFIWIBFSA-N 0 0 192.218 1.625 50 0 ADAARN COc1ccc2ncc(C=O)n2c1 84333145 168266182 /nfs/dbraw/zinc/26/61/82/168266182.db2.gz JGFCMRSKRBDNTE-UHFFFAOYSA-N 0 0 176.175 1.155 50 0 ADAARN COc1ccc2sc(=S)nc-2[nH]1 65337176 168266221 /nfs/dbraw/zinc/26/62/21/168266221.db2.gz HVIJNFNWSQFFFL-UHFFFAOYSA-N 0 0 198.272 1.989 50 0 in-vitro ADAARN COc1ccc2[nH]cnc2c1 5424660 168266248 /nfs/dbraw/zinc/26/62/48/168266248.db2.gz ILMHAGCURJPNRZ-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vivo ADAARN COc1ccc2sc(=O)[nH]c2c1 2018875 168266262 /nfs/dbraw/zinc/26/62/62/168266262.db2.gz STFOYVOEMLDYJL-UHFFFAOYSA-N 0 0 181.216 1.598 50 0 ADAARN COc1ccc2[nH]c(=S)[nH]c2n1 12359251 168266276 /nfs/dbraw/zinc/26/62/76/168266276.db2.gz PNYFSMIUARCIRR-UHFFFAOYSA-N 0 0 181.220 1.255 50 0 in-vitro ADAARN COc1ccc2ncnc(Cl)c2n1 148304849 168266285 /nfs/dbraw/zinc/26/62/85/168266285.db2.gz KZGGUEWKRVNKIH-UHFFFAOYSA-N 0 0 195.609 1.687 50 0 ADAARN COc1ccc2[nH]nc(N)c2c1 59156048 168266302 /nfs/dbraw/zinc/26/63/02/168266302.db2.gz BZMRACNPNBEQJQ-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 in-vitro ADAARN COc1ccc2occc(=O)c2c1 57950 168266315 /nfs/dbraw/zinc/26/63/15/168266315.db2.gz PGFLLSYSGYEGHZ-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 ADAARN COc1ccc2[nH]c([C@H](C)O)nc2c1 13144649 168266324 /nfs/dbraw/zinc/26/63/24/168266324.db2.gz JQWUCRAPWREFES-LURJTMIESA-N 0 0 192.218 1.625 50 0 ADAARN COc1ccc2oc(CO)cc2c1 26422687 168266383 /nfs/dbraw/zinc/26/63/83/168266383.db2.gz ZTGZJYZILIDGMD-UHFFFAOYSA-N 0 0 178.187 1.934 50 0 ADAARN COc1ccc2[nH]c(CCO)nc2c1 75976620 168266397 /nfs/dbraw/zinc/26/63/97/168266397.db2.gz CARPLXRQZVWACU-UHFFFAOYSA-N 0 0 192.218 1.106 50 0 ADAARN COc1ccc2nsnc2c1 71455 168266412 /nfs/dbraw/zinc/26/64/12/168266412.db2.gz XAPHRZKQDIJZDU-UHFFFAOYSA-N 0 0 166.205 1.700 50 0 ADAARN COc1ccc2[nH]c(CO)nc2c1 15635515 168266417 /nfs/dbraw/zinc/26/64/17/168266417.db2.gz VFKGGGIPGOQNRO-UHFFFAOYSA-N 0 0 178.191 1.064 50 0 in-vitro ADAARN COc1ccc2nc(C=O)oc2c1 95755761 168266455 /nfs/dbraw/zinc/26/64/55/168266455.db2.gz HWLVJZCWYPHIOO-UHFFFAOYSA-N 0 0 177.159 1.649 50 0 ADAARN COc1cccc(-n2cccn2)c1 66055231 168266458 /nfs/dbraw/zinc/26/64/58/168266458.db2.gz ZRJXNTPMSNGZAW-UHFFFAOYSA-N 0 0 174.203 1.881 50 0 in-vitro ADAARN COc1ccc2[nH]cnc2c1C 95924638 168266467 /nfs/dbraw/zinc/26/64/67/168266467.db2.gz AATWEYWNIHXOFA-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 in-vitro ADAARN COc1ccc2oc(CN)nc2c1 19092651 168266490 /nfs/dbraw/zinc/26/64/90/168266490.db2.gz YTJKOTYLRCBOCX-UHFFFAOYSA-N 0 0 178.191 1.295 50 0 ADAARN COc1ccc2sc(N)nc2c1 323233 168266544 /nfs/dbraw/zinc/26/65/44/168266544.db2.gz OMIHQJBWAPWLBO-UHFFFAOYSA-N 0 0 180.232 1.887 50 0 in-vitro ADAARN COc1ccc2oc(=O)[nH]c2c1 4536393 168266547 /nfs/dbraw/zinc/26/65/47/168266547.db2.gz YOLHKYWNQMSMDN-UHFFFAOYSA-N 0 0 165.148 1.130 50 0 in-vitro ADAARN COc1ccc2nccc(NN)c2c1 32099464 168266578 /nfs/dbraw/zinc/26/65/78/168266578.db2.gz JMSTXGKKPCBKCO-UHFFFAOYSA-N 0 0 189.218 1.529 50 0 in-vitro ADAARN COc1ccc2oc(C(N)=O)cc2c1 4050480 168266649 /nfs/dbraw/zinc/26/66/49/168266649.db2.gz UQJXLYGQJFMRFP-UHFFFAOYSA-N 0 0 191.186 1.540 50 0 ADAARN COc1cccc(-c2cc(N)on2)c1 3715888 168266659 /nfs/dbraw/zinc/26/66/59/168266659.db2.gz GFZSBBXGHNWHSF-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 in-vitro ADAARN COc1cccc(C2N=NC(=O)O2)c1 38538368 168266697 /nfs/dbraw/zinc/26/66/97/168266697.db2.gz STTWANCXBHRTPL-UHFFFAOYSA-N 0 0 192.174 1.451 50 0 ADAARN COc1cccc(-c2nnc(N)o2)c1 8617619 168266709 /nfs/dbraw/zinc/26/67/09/168266709.db2.gz FUZRSOHZLMZNAX-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 in-vitro ADAARN COc1ccc2oncc2c1 85210642 168266720 /nfs/dbraw/zinc/26/67/20/168266720.db2.gz OPLJFHFYIHBFEJ-UHFFFAOYSA-N 0 0 149.149 1.836 50 0 ADAARN COc1ccc2nonc2c1 161239 168266788 /nfs/dbraw/zinc/26/67/88/168266788.db2.gz VQKJLIJNBRMZJE-UHFFFAOYSA-N 0 0 150.137 1.231 50 0 in-vitro ADAARN COc1ccc2nc3n(c2c1)CCN3 5285676 168266791 /nfs/dbraw/zinc/26/67/91/168266791.db2.gz KCIUMNRQNYULGF-UHFFFAOYSA-N 0 0 189.218 1.470 50 0 ADAARN COc1ccc2cnn(C)c2c1 95628559 168266836 /nfs/dbraw/zinc/26/68/36/168266836.db2.gz QJICJVRIGIYQJU-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 in-vitro ADAARN COc1ccc2nc(N)oc2c1 91689980 168266838 /nfs/dbraw/zinc/26/68/38/168266838.db2.gz WQMHWUZZUTWZSC-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 in-vitro ADAARN COc1ccc2nc(N)sc2n1 133081 168266882 /nfs/dbraw/zinc/26/68/82/168266882.db2.gz LLPVJZMTIYQTGU-UHFFFAOYSA-N 0 0 181.220 1.282 50 0 in-vitro ADAARN COc1ccc2ncc(N)cc2c1 19721378 168266926 /nfs/dbraw/zinc/26/69/26/168266926.db2.gz VHKHDKZNEHKDNO-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccc2sc(=NN)[nH]c2c1 3866478 168266929 /nfs/dbraw/zinc/26/69/29/168266929.db2.gz QIVKJRKJMPQOCD-UHFFFAOYSA-N 0 0 195.247 1.591 50 0 ADAARN COc1ccc2nn(C)cc2c1 38234110 168266936 /nfs/dbraw/zinc/26/69/36/168266936.db2.gz RMHPLDTVLLYJAQ-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 ADAARN COc1ccc2cncnc2c1 29483641 168266955 /nfs/dbraw/zinc/26/69/55/168266955.db2.gz CHRMMMLUWHPZAH-UHFFFAOYSA-N 0 0 160.176 1.638 50 0 ADAARN COc1ccc2ncc(O)cc2c1 1233339 168266996 /nfs/dbraw/zinc/26/69/96/168266996.db2.gz QBNRARYFMZWRGG-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN COc1cccc(-c2nc[nH]n2)c1 32220295 168267078 /nfs/dbraw/zinc/26/70/78/168267078.db2.gz SYIYZFMMXUUGJW-UHFFFAOYSA-N 0 0 175.191 1.480 50 0 ADAARN COc1ccc2oc(N)nc2c1 16970359 168267091 /nfs/dbraw/zinc/26/70/91/168267091.db2.gz YCBIFQTZAQVLTQ-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 in-vitro ADAARN COc1ccc2[nH]c(=NN)sc2c1 2379952 168267142 /nfs/dbraw/zinc/26/71/42/168267142.db2.gz QAMZBKMFWQSHDV-UHFFFAOYSA-N 0 0 195.247 1.591 50 0 in-vitro ADAARN COc1ccc2nc(N)nc(C)c2c1 519652 168267151 /nfs/dbraw/zinc/26/71/51/168267151.db2.gz OCKIKBXJWZGGOE-UHFFFAOYSA-N 0 0 189.218 1.529 50 0 biogenic ADAARN COc1ccc2ncccc2c1N 5929141 168267165 /nfs/dbraw/zinc/26/71/65/168267165.db2.gz LTDUAVSGOSFGMV-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1cccc(CC(C)=O)c1 2534747 168267354 /nfs/dbraw/zinc/26/73/54/168267354.db2.gz RMMRRRLPDBJBQL-UHFFFAOYSA-N 0 0 164.204 1.827 50 0 in-vitro ADAARN COc1cccc(Br)n1 403390 168267356 /nfs/dbraw/zinc/26/73/56/168267356.db2.gz KMODISUYWZPVGV-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1cccc(C(=O)C=O)c1 4204405 168267369 /nfs/dbraw/zinc/26/73/69/168267369.db2.gz SIHYQEYAJMDKQH-UHFFFAOYSA-N 0 0 164.160 1.077 50 0 in-vitro ADAARN COc1cccc(CC(N)=S)c1 19384875 168267378 /nfs/dbraw/zinc/26/73/78/168267378.db2.gz KMQKWJXEEQUMLD-UHFFFAOYSA-N 0 0 181.260 1.524 50 0 in-vitro ADAARN COc1cccc(C(C)=O)n1 25723195 168267384 /nfs/dbraw/zinc/26/73/84/168267384.db2.gz XPJALZRCJQKJKB-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1cccc(CC(=O)N(C)C)c1 22062346 168267400 /nfs/dbraw/zinc/26/74/00/168267400.db2.gz QKTUKDQUEKGUKR-UHFFFAOYSA-N 0 0 193.246 1.326 50 0 in-vitro ADAARN COc1cccc(C=O)c1C 39410767 168267406 /nfs/dbraw/zinc/26/74/06/168267406.db2.gz VUVSSLDCCMJFTM-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 ADAARN COc1cccc(C=O)c1O 96615 168267447 /nfs/dbraw/zinc/26/74/47/168267447.db2.gz JJVNINGBHGBWJH-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 biogenic,in-vitro ADAARN COc1cccc(C)c1N 389713 168267455 /nfs/dbraw/zinc/26/74/55/168267455.db2.gz HKOJYPPTIPJZAZ-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1cccc(C(N)=S)c1 2533930 168267482 /nfs/dbraw/zinc/26/74/82/168267482.db2.gz LQSZSWBMLMGWPC-UHFFFAOYSA-N 0 0 167.233 1.329 50 0 in-vitro ADAARN COc1cccc(-n2cncn2)c1 68576319 168267584 /nfs/dbraw/zinc/26/75/84/168267584.db2.gz RVXYBZJWRMTUIN-UHFFFAOYSA-N 0 0 175.191 1.276 50 0 in-vitro ADAARN COc1cccc(CC2OCCO2)c1 2529078 168267621 /nfs/dbraw/zinc/26/76/21/168267621.db2.gz FEKXXCOAMKKLAA-UHFFFAOYSA-N 0 0 194.230 1.611 50 0 ADAARN COc1cccc(/C=C\[N+](=O)[O-])c1O 17287564 168267631 /nfs/dbraw/zinc/26/76/31/168267631.db2.gz VZXBWZSEGHDECZ-WAYWQWQTSA-N 0 0 195.174 1.648 50 0 ADAARN COc1cccc(CC(C)=O)c1OC 2558087 168267762 /nfs/dbraw/zinc/26/77/62/168267762.db2.gz SYYURZPSSGNDQQ-UHFFFAOYSA-N 0 0 194.230 1.835 50 0 ADAARN COc1cccc(C=O)c1N 34199770 168267804 /nfs/dbraw/zinc/26/78/04/168267804.db2.gz GDIYDPBHVKDDIR-UHFFFAOYSA-N 0 0 151.165 1.090 50 0 in-vitro ADAARN COc1cccc(C(N)=S)c1OC 2540608 168267843 /nfs/dbraw/zinc/26/78/43/168267843.db2.gz QQBGVGAHINKAFG-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 ADAARN COc1cccc(C(=O)NC2CC2)c1 478714 168267857 /nfs/dbraw/zinc/26/78/57/168267857.db2.gz RFKMUBRDANYKOT-UHFFFAOYSA-N 0 0 191.230 1.587 50 0 ADAARN COc1cccc(C)c1C=O 14488699 168267962 /nfs/dbraw/zinc/26/79/62/168267962.db2.gz QLUHWZADTAIBKK-UHFFFAOYSA-N 0 0 150.177 1.816 50 0 in-vitro ADAARN COc1cccc(C(C)(C)O)c1OC 1610576 168267982 /nfs/dbraw/zinc/26/79/82/168267982.db2.gz QBHYYRNYYWZERD-UHFFFAOYSA-N 0 0 196.246 1.931 50 0 ADAARN COc1cccc(C=O)c1OC 157156 168268031 /nfs/dbraw/zinc/26/80/31/168268031.db2.gz JIVGSHFYXPRRSZ-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 biogenic,in-vitro ADAARN COc1cccc(C=O)c1F 2529809 168268034 /nfs/dbraw/zinc/26/80/34/168268034.db2.gz LIHCOUDNHILORI-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1cccc(C)c1O 39710 168268057 /nfs/dbraw/zinc/26/80/57/168268057.db2.gz WBHAUHHMPXBZCQ-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 ADAARN COc1cccc(CCCO)c1 1685238 168268092 /nfs/dbraw/zinc/26/80/92/168268092.db2.gz XOBQNLCSYCFLQG-UHFFFAOYSA-N 0 0 166.220 1.620 50 0 in-vitro ADAARN COc1cccc(-n2nccc2N)c1 71791917 168268142 /nfs/dbraw/zinc/26/81/42/168268142.db2.gz WKTHQIZSCUSROF-UHFFFAOYSA-N 0 0 189.218 1.463 50 0 ADAARN COc1cccc(C(=O)N(C)C)c1O 19840480 168268183 /nfs/dbraw/zinc/26/81/83/168268183.db2.gz BKQNOAAILVLWBL-UHFFFAOYSA-N 0 0 195.218 1.103 50 0 in-vitro ADAARN COc1cccc(C(C)=O)c1OC 2573911 168268208 /nfs/dbraw/zinc/26/82/08/168268208.db2.gz FODUVZQSLRHUMC-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 ADAARN COc1cccc(C(F)(F)CN)n1 238363914 168268213 /nfs/dbraw/zinc/26/82/13/168268213.db2.gz SHGIBWPSNUWIMP-UHFFFAOYSA-N 0 0 188.177 1.141 50 0 in-vitro ADAARN COc1cccc(C(=O)N(C)OC)c1 2583959 168268244 /nfs/dbraw/zinc/26/82/44/168268244.db2.gz SUGYJMOLHWZNDP-UHFFFAOYSA-N 0 0 195.218 1.329 50 0 ADAARN COc1cccc(C=O)c1OC(C)=O 1698480 168268294 /nfs/dbraw/zinc/26/82/94/168268294.db2.gz XRERBLZFZMBKRU-UHFFFAOYSA-N 0 0 194.186 1.433 50 0 ADAARN COc1cccc(C(C)=O)c1O 1678784 168268345 /nfs/dbraw/zinc/26/83/45/168268345.db2.gz VZEOJJIAYZCDPI-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 ADAARN COc1cccc(C)n1 2526719 168268376 /nfs/dbraw/zinc/26/83/76/168268376.db2.gz WIMNZMOEBDPZTB-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 in-vitro ADAARN COc1cccc(C(C)(C)O)c1 32189530 168268398 /nfs/dbraw/zinc/26/83/98/168268398.db2.gz AIJGZNWGLXPXLF-UHFFFAOYSA-N 0 0 166.220 1.923 50 0 ADAARN COc1cccc(C(=O)CF)c1 39054809 168268407 /nfs/dbraw/zinc/26/84/07/168268407.db2.gz APIXJJJKZGSCON-UHFFFAOYSA-N 0 0 168.167 1.847 50 0 ADAARN COc1cccc(C(=O)NC(C)C)c1 5381243 168268410 /nfs/dbraw/zinc/26/84/10/168268410.db2.gz QMYRWFAUUPQIFM-UHFFFAOYSA-N 0 0 193.246 1.833 50 0 ADAARN COc1cccc(C(F)(F)CN)c1 95774103 168268420 /nfs/dbraw/zinc/26/84/20/168268420.db2.gz FANXSHUKJALBIL-UHFFFAOYSA-N 0 0 187.189 1.746 50 0 ADAARN COc1cccc(C(C)=O)c1 1692471 168268447 /nfs/dbraw/zinc/26/84/47/168268447.db2.gz BAYUSCHCCGXLAY-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 biogenic,in-vitro ADAARN COc1cccc(C(C)=O)c1N 34127476 168268501 /nfs/dbraw/zinc/26/85/01/168268501.db2.gz RHVYWYRETWKHDC-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 ADAARN COc1cccc(C)c1C(N)=O 20154482 168268512 /nfs/dbraw/zinc/26/85/12/168268512.db2.gz IRQLMNZDQZOWMP-UHFFFAOYSA-N 0 0 165.192 1.103 50 0 ADAARN COc1cccc(CC(C)=O)n1 83269731 168268532 /nfs/dbraw/zinc/26/85/32/168268532.db2.gz CFJYABOOGGDBLU-UHFFFAOYSA-N 0 0 165.192 1.222 50 0 in-vitro ADAARN COc1cccc(C(=O)N(C)C)c1 30026 168268554 /nfs/dbraw/zinc/26/85/54/168268554.db2.gz GKUPPISUFOVTKA-UHFFFAOYSA-N 0 0 179.219 1.397 50 0 ADAARN COc1cccc(C=O)c1 1676373 168268572 /nfs/dbraw/zinc/26/85/72/168268572.db2.gz WMPDAIZRQDCGFH-UHFFFAOYSA-N 0 0 136.150 1.508 50 0 endogenous,in-man ADAARN COc1cccc(N2CCCC2=O)c1 401192 168268667 /nfs/dbraw/zinc/26/86/67/168268667.db2.gz AKODNVGCZKBUNT-UHFFFAOYSA-N 0 0 191.230 1.822 50 0 ADAARN COc1cccc(Cl)n1 388320 168268738 /nfs/dbraw/zinc/26/87/38/168268738.db2.gz VAVGOGHLNAJECD-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 ADAARN COc1cccc(N=S=O)c1 96032117 168268747 /nfs/dbraw/zinc/26/87/47/168268747.db2.gz QWAFSXBHVNRFPA-UHFFFAOYSA-N 0 0 169.205 1.723 50 0 ADAARN COc1cccc(N)c1F 21304522 168268751 /nfs/dbraw/zinc/26/87/51/168268751.db2.gz KOSZHDVTNURERE-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 ADAARN COc1cccc(Cl)c1N 38582613 168268777 /nfs/dbraw/zinc/26/87/77/168268777.db2.gz SEZKSJHQUIRBCN-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1cccc(NC(C)=O)c1 171655 168268784 /nfs/dbraw/zinc/26/87/84/168268784.db2.gz OIEFZHJNURGFFI-UHFFFAOYSA-N 0 0 165.192 1.654 50 0 ADAARN COc1cccc(F)c1F 2382253 168268800 /nfs/dbraw/zinc/26/88/00/168268800.db2.gz RDOGTTNFVLSBKG-UHFFFAOYSA-N 0 0 144.120 1.973 50 0 in-vitro ADAARN COc1cccc(CO)c1OC 157466 168268803 /nfs/dbraw/zinc/26/88/03/168268803.db2.gz CRLBBOBKCLYCJK-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 ADAARN COc1cccc(F)c1O 389602 168268824 /nfs/dbraw/zinc/26/88/24/168268824.db2.gz YZNHPLVFLRSVHY-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1cccc(N)c1OC 1677090 168268897 /nfs/dbraw/zinc/26/88/97/168268897.db2.gz HEZIOZBMPKPOER-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 in-vitro ADAARN COc1cccc(N)c1 157531 168268960 /nfs/dbraw/zinc/26/89/60/168268960.db2.gz NCBZRJODKRCREW-UHFFFAOYSA-N 0 0 123.155 1.277 50 0 in-vitro ADAARN COc1cccc(NC(N)=S)c1 5640529 168269005 /nfs/dbraw/zinc/26/90/05/168269005.db2.gz YGMXDSWMRIXNTI-UHFFFAOYSA-N 0 0 182.248 1.351 50 0 in-vitro ADAARN COc1cccc(F)c1 388393 168269009 /nfs/dbraw/zinc/26/90/09/168269009.db2.gz MFJNOXOAIFNSBX-UHFFFAOYSA-N 0 0 126.130 1.834 50 0 in-vitro ADAARN COc1cccc(F)c1C=O 2572870 168269019 /nfs/dbraw/zinc/26/90/19/168269019.db2.gz UIOAYOIJMYMOEU-UHFFFAOYSA-N 0 0 154.140 1.647 50 0 in-vitro ADAARN COc1cccc(N)c1Cl 15636015 168269176 /nfs/dbraw/zinc/26/91/76/168269176.db2.gz ZWPVZYDSURGWSY-UHFFFAOYSA-N 0 0 157.600 1.931 50 0 in-vitro ADAARN COc1cccc(CON)c1 168978 168269192 /nfs/dbraw/zinc/26/91/92/168269192.db2.gz KBXVIQKLRHKPEJ-UHFFFAOYSA-N 0 0 153.181 1.086 50 0 in-vitro ADAARN COc1cccc(F)c1N 2510742 168269211 /nfs/dbraw/zinc/26/92/11/168269211.db2.gz VHHKZASLPJMWJI-UHFFFAOYSA-N 0 0 141.145 1.417 50 0 in-vitro ADAARN COc1cccc(CO)c1F 16159559 168269252 /nfs/dbraw/zinc/26/92/52/168269252.db2.gz CXVBJFZOPGMFGV-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1cccc(CCO)c1 391186 168269476 /nfs/dbraw/zinc/26/94/76/168269476.db2.gz UPPGEJSCUZMCMW-UHFFFAOYSA-N 0 0 152.193 1.230 50 0 in-vitro ADAARN COc1cccc(NC(=O)N(C)C)c1 129841 168269485 /nfs/dbraw/zinc/26/94/85/168269485.db2.gz BGDUKFUILQWOAE-UHFFFAOYSA-N 0 0 194.234 1.789 50 0 ADAARN COc1cccc(N)c1C(C)=O 39168250 168269518 /nfs/dbraw/zinc/26/95/18/168269518.db2.gz NVVPBUKFNJIOME-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 in-vitro ADAARN COc1cccc(CO)c1 391173 168269531 /nfs/dbraw/zinc/26/95/31/168269531.db2.gz IIGNZLVHOZEOPV-UHFFFAOYSA-N 0 0 138.166 1.188 50 0 in-vitro ADAARN COc1cccc(NC(C)=O)c1OC 2559530 168269552 /nfs/dbraw/zinc/26/95/52/168269552.db2.gz XRMPXEQSASRWAC-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1cccc(CO)c1Cl 82123545 168269565 /nfs/dbraw/zinc/26/95/65/168269565.db2.gz JYHHZWHNWLNIMT-UHFFFAOYSA-N 0 0 172.611 1.841 50 0 in-vitro ADAARN COc1cccc(CCO)c1OC 1674458 168269658 /nfs/dbraw/zinc/26/96/58/168269658.db2.gz WKWPWEFKXHIZNO-UHFFFAOYSA-N 0 0 182.219 1.239 50 0 ADAARN COc1cccc(F)c1C(N)=S 36307674 168269769 /nfs/dbraw/zinc/26/97/69/168269769.db2.gz LFXVBMJNALXXCC-UHFFFAOYSA-N 0 0 185.223 1.469 50 0 ADAARN COc1cccc(F)c1CO 2567362 168269777 /nfs/dbraw/zinc/26/97/77/168269777.db2.gz ATWUFIBZMGBKHR-UHFFFAOYSA-N 0 0 156.156 1.327 50 0 in-vitro ADAARN COc1cccc(F)n1 16158968 168269815 /nfs/dbraw/zinc/26/98/15/168269815.db2.gz PKZOFECOOLMHMG-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1cccc(N)c1OC(F)F 72209487 168269827 /nfs/dbraw/zinc/26/98/27/168269827.db2.gz GLZABCGDCUHKML-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 ADAARN COc1cccc(N(C)C)c1 165751 168269838 /nfs/dbraw/zinc/26/98/38/168269838.db2.gz MOYHVSKDHLMMPS-UHFFFAOYSA-N 0 0 151.209 1.761 50 0 ADAARN COc1cccc(F)c1OC 2524832 168269839 /nfs/dbraw/zinc/26/98/39/168269839.db2.gz MNBADDMXGOBTIC-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1cccc(NC=O)c1 5918556 168269856 /nfs/dbraw/zinc/26/98/56/168269856.db2.gz LGYVYDLYKHFUPM-UHFFFAOYSA-N 0 0 151.165 1.264 50 0 ADAARN COc1cccc(NC(N)=O)c1 160906 168269876 /nfs/dbraw/zinc/26/98/76/168269876.db2.gz WDHPVLQWHRHMEY-UHFFFAOYSA-N 0 0 166.180 1.186 50 0 in-vitro ADAARN COc1cccc(N)c1C=O 39062078 168269877 /nfs/dbraw/zinc/26/98/77/168269877.db2.gz LDZAAZUENSWIGU-UHFFFAOYSA-N 0 0 151.165 1.090 50 0 ADAARN COc1cccc(Cl)c1C(N)=O 5734118 168269938 /nfs/dbraw/zinc/26/99/38/168269938.db2.gz AYESZTWSOJJJLT-UHFFFAOYSA-N 0 0 185.610 1.448 50 0 in-vitro ADAARN COc1cccc(N)c1C 21298515 168269946 /nfs/dbraw/zinc/26/99/46/168269946.db2.gz OPXLVWLFDKRYRB-UHFFFAOYSA-N 0 0 137.182 1.586 50 0 in-vitro ADAARN COc1cccc(CO)c1C 34592432 168270063 /nfs/dbraw/zinc/27/00/63/168270063.db2.gz CRKISCPFEDTNCG-UHFFFAOYSA-N 0 0 152.193 1.496 50 0 in-vitro ADAARN COc1cccc(CNC(N)=S)c1 2528137 168270109 /nfs/dbraw/zinc/27/01/09/168270109.db2.gz ILWUGLNFERKSOU-UHFFFAOYSA-N 0 0 196.275 1.028 50 0 in-vitro ADAARN COc1cccc(F)c1NC=O 71864428 168270130 /nfs/dbraw/zinc/27/01/30/168270130.db2.gz KNFFYACFYGLVOV-UHFFFAOYSA-N 0 0 169.155 1.403 50 0 in-vitro ADAARN COc1cccc(CN(C)N)c1 71495948 168270173 /nfs/dbraw/zinc/27/01/73/168270173.db2.gz PUJZWBADTHASAD-UHFFFAOYSA-N 0 0 166.224 1.001 50 0 ADAARN COc1cccc(O)c1F 32914670 168270343 /nfs/dbraw/zinc/27/03/43/168270343.db2.gz HRZRWOBHACTFLF-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN COc1cccc(OC(C)=O)c1 394906 168270412 /nfs/dbraw/zinc/27/04/12/168270412.db2.gz QQYNGKGFOZQMHD-UHFFFAOYSA-N 0 0 166.176 1.621 50 0 ADAARN COc1cccc(OC)c1OC 152503 168270457 /nfs/dbraw/zinc/27/04/57/168270457.db2.gz CRUILBNAQILVHZ-UHFFFAOYSA-N 0 0 168.192 1.712 50 0 biogenic,in-vitro ADAARN COc1cccc(OC)c1N 1676360 168270531 /nfs/dbraw/zinc/27/05/31/168270531.db2.gz HQBJSEKQNRSDAZ-UHFFFAOYSA-N 0 0 153.181 1.286 50 0 in-vitro ADAARN COc1cccc(OC[C@@H](C)O)c1 2556878 168270595 /nfs/dbraw/zinc/27/05/95/168270595.db2.gz GUOGSANXPRRCMX-MRVPVSSYSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN COc1cccc(S(C)(=O)=O)c1 1575628 168270640 /nfs/dbraw/zinc/27/06/40/168270640.db2.gz YMYKXUBZPNRRQD-UHFFFAOYSA-N 0 0 186.232 1.099 50 0 ADAARN COc1cccc(OC)c1O 154666 168270661 /nfs/dbraw/zinc/27/06/61/168270661.db2.gz KLIDCXVFHGNTTM-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 endogenous,in-man ADAARN COc1cccc([C@@H](C)O)c1 394815 168270664 /nfs/dbraw/zinc/27/06/64/168270664.db2.gz ZUBPFBWAXNCEOG-SSDOTTSWSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1cccc(SC)c1N 36458848 168270753 /nfs/dbraw/zinc/27/07/53/168270753.db2.gz NVTWONXOFDXVOM-UHFFFAOYSA-N 0 0 169.249 1.999 50 0 ADAARN COc1cccc(OC[C@H](C)O)c1 44076028 168270765 /nfs/dbraw/zinc/27/07/65/168270765.db2.gz GUOGSANXPRRCMX-QMMMGPOBSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN COc1cccc(OC)c1 388167 168270858 /nfs/dbraw/zinc/27/08/58/168270858.db2.gz DPZNOMCNRMUKPS-UHFFFAOYSA-N 0 0 138.166 1.704 50 0 endogenous,in-man ADAARN COc1cccc(O)c1C 1693955 168270924 /nfs/dbraw/zinc/27/09/24/168270924.db2.gz SIRZAUFJHUZRTI-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1cccc(OC)c1F 34478883 168270989 /nfs/dbraw/zinc/27/09/89/168270989.db2.gz CRUUUWHTBGBSQG-UHFFFAOYSA-N 0 0 156.156 1.843 50 0 in-vitro ADAARN COc1cccc(SCC(N)=O)c1 399057 168271065 /nfs/dbraw/zinc/27/10/65/168271065.db2.gz MASSUZIPVIUNBY-UHFFFAOYSA-N 0 0 197.259 1.273 50 0 ADAARN COc1cccc(OC)n1 404371 168271107 /nfs/dbraw/zinc/27/11/07/168271107.db2.gz IBTGEEMBZJBBSH-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1cccc(O)c1C(C)=O 164091 168271130 /nfs/dbraw/zinc/27/11/30/168271130.db2.gz UENLHUMCIOWYQN-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 in-vitro ADAARN COc1cccc([C@@H]([NH3+])CC(=O)[O-])c1 112489 168271213 /nfs/dbraw/zinc/27/12/13/168271213.db2.gz FGMPGCPZEOXEES-VIFPVBQESA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN COc1cccc(OC)c1CO 159305 168271236 /nfs/dbraw/zinc/27/12/36/168271236.db2.gz CHBOWGWPYAAYFF-UHFFFAOYSA-N 0 0 168.192 1.196 50 0 in-vitro ADAARN COc1cccc(SCCO)c1 2511109 168271349 /nfs/dbraw/zinc/27/13/49/168271349.db2.gz UCFAUSJHEHOGDI-UHFFFAOYSA-N 0 0 184.260 1.780 50 0 ADAARN COc1cccc(NCCCCO)c1 2384455 168271367 /nfs/dbraw/zinc/27/13/67/168271367.db2.gz LNIYSZQROMEYKU-UHFFFAOYSA-N 0 0 195.262 1.880 50 0 in-vitro ADAARN COc1cccc(OC)c1C(C)=O 330167 168271381 /nfs/dbraw/zinc/27/13/81/168271381.db2.gz XEUGKOFTNAYMMX-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 ADAARN COc1cccc(OC)c1NC(C)=O 34349551 168271397 /nfs/dbraw/zinc/27/13/97/168271397.db2.gz JCQNFCOPIXAQMH-UHFFFAOYSA-N 0 0 195.218 1.662 50 0 ADAARN COc1cccc(OC)c1OCCO 2566013 168271545 /nfs/dbraw/zinc/27/15/45/168271545.db2.gz XFZDXZBPRADNBD-UHFFFAOYSA-N 0 0 198.218 1.075 50 0 in-vitro ADAARN COc1cccc(OC)c1CCO 398761 168271550 /nfs/dbraw/zinc/27/15/50/168271550.db2.gz BNHFYUPFTLMEDW-UHFFFAOYSA-N 0 0 182.219 1.239 50 0 ADAARN COc1cccc(O)c1 389516 168271582 /nfs/dbraw/zinc/27/15/82/168271582.db2.gz ASHGTJPOSUFTGB-UHFFFAOYSA-N 0 0 124.139 1.401 50 0 biogenic,in-vitro ADAARN COc1cccc([C@@H]2CC(=O)N2)c1 36719739 168271622 /nfs/dbraw/zinc/27/16/22/168271622.db2.gz NUJJMKMSTIQFHH-VIFPVBQESA-N 0 0 177.203 1.256 50 0 ADAARN COc1cccc(OC)c1C=O 159701 168271660 /nfs/dbraw/zinc/27/16/60/168271660.db2.gz WXSGQHKHUYTJNB-UHFFFAOYSA-N 0 0 166.176 1.516 50 0 in-vitro ADAARN COc1cccc(OC)c1C(N)=S 2540596 168271669 /nfs/dbraw/zinc/27/16/69/168271669.db2.gz WEEMDRWIKYCTQM-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 ADAARN COc1cccc([C@@H]2CCNC2=O)c1 58521453 168271689 /nfs/dbraw/zinc/27/16/89/168271689.db2.gz APJVOLKWSDLMLF-JTQLQIEISA-N 0 0 191.230 1.299 50 0 ADAARN COc1cccc(O)c1C=O 1845794 168271803 /nfs/dbraw/zinc/27/18/03/168271803.db2.gz DZJPDDVDKXHRLF-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 in-vitro ADAARN COc1cccc2[nH]c(C)cc(=O)c12 405135 168272018 /nfs/dbraw/zinc/27/20/18/168272018.db2.gz OMSAKMXITVIPND-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 ADAARN COc1cccc2[nH]c(=O)ccc12 38265933 168272038 /nfs/dbraw/zinc/27/20/38/168272038.db2.gz HJEKDEFGMGFUBE-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1cccc([S@](C)=O)c1 34068558 168272050 /nfs/dbraw/zinc/27/20/50/168272050.db2.gz VTOBHSCIWASWJP-LLVKDONJSA-N 0 0 170.233 1.433 50 0 ADAARN COc1cccc2[nH]cnc12 34413430 168272069 /nfs/dbraw/zinc/27/20/69/168272069.db2.gz KEINCPBIVGNTSZ-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 ADAARN COc1cccc2c(=O)ccoc12 381742 168272071 /nfs/dbraw/zinc/27/20/71/168272071.db2.gz VLJQPDYLWJQNII-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 ADAARN COc1cccc2c(=O)cc[nH]c12 17313265 168272123 /nfs/dbraw/zinc/27/21/23/168272123.db2.gz DJVLMLGPDKKYJW-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 in-vitro ADAARN COc1cccc([C@H]2CNC(=O)C2)c1 22005505 168272182 /nfs/dbraw/zinc/27/21/82/168272182.db2.gz WXYBKTGQFCNOBB-SECBINFHSA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1cccc([C@H](C)O)c1 394814 168272265 /nfs/dbraw/zinc/27/22/65/168272265.db2.gz ZUBPFBWAXNCEOG-ZETCQYMHSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1cccc2[nH]cc(C=O)c12 2521479 168272290 /nfs/dbraw/zinc/27/22/90/168272290.db2.gz GDVCEQRAPMIJBG-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 in-vitro ADAARN COc1cccc2n[nH]cc12 14985952 168272383 /nfs/dbraw/zinc/27/23/83/168272383.db2.gz RHXWAMSYANZWMS-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cccc2c(=O)ccn(C)c12 34626541 168272444 /nfs/dbraw/zinc/27/24/44/168272444.db2.gz DUDLIXAFLJCCNA-UHFFFAOYSA-N 0 0 189.214 1.547 50 0 biogenic ADAARN COc1cccc2c(C)cc(=O)[nH]c12 16284037 168272516 /nfs/dbraw/zinc/27/25/16/168272516.db2.gz WHZDFFGNQINQSU-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN COc1cccc([S@@](C)=O)c1 34068559 168272541 /nfs/dbraw/zinc/27/25/41/168272541.db2.gz VTOBHSCIWASWJP-NSHDSACASA-N 0 0 170.233 1.433 50 0 ADAARN COc1cccc([C@H]2CC(=O)N2)c1 36719740 168272542 /nfs/dbraw/zinc/27/25/42/168272542.db2.gz NUJJMKMSTIQFHH-SECBINFHSA-N 0 0 177.203 1.256 50 0 ADAARN COc1cccc2[nH]ccc(=O)c12 40448466 168272545 /nfs/dbraw/zinc/27/25/45/168272545.db2.gz ZXGXDLPJGJQNFV-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1cccc2[nH]nc(N)c12 8729772 168272654 /nfs/dbraw/zinc/27/26/54/168272654.db2.gz JZAMRGWQDJMEJD-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 ADAARN COc1cccc([C@H]([NH3+])CC(=O)[O-])c1 3678210 168272672 /nfs/dbraw/zinc/27/26/72/168272672.db2.gz FGMPGCPZEOXEES-SECBINFHSA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN COc1cccc2c(=O)[nH]c(C)nc12 20440 168272696 /nfs/dbraw/zinc/27/26/96/168272696.db2.gz ZWCBMSNYXIFTCM-UHFFFAOYSA-N 0 0 190.202 1.240 50 0 in-vivo ADAARN COc1cccc([C@@H]2CNC(=O)C2)c1 22005500 168272773 /nfs/dbraw/zinc/27/27/73/168272773.db2.gz WXYBKTGQFCNOBB-VIFPVBQESA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1cccc2c(=O)cc(C)[nH]c12 8935282 168272824 /nfs/dbraw/zinc/27/28/24/168272824.db2.gz DJYYBMQABYVSBR-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN COc1cccc2c(=O)[nH]ccc12 519153 168272834 /nfs/dbraw/zinc/27/28/34/168272834.db2.gz JTIMZAUBSBUCNK-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 in-vitro ADAARN COc1cccc([C@H]2CCNC2=O)c1 58521454 168273170 /nfs/dbraw/zinc/27/31/70/168273170.db2.gz APJVOLKWSDLMLF-SNVBAGLBSA-N 0 0 191.230 1.299 50 0 ADAARN COc1cccc2c(=O)c(C)c[nH]c12 71489934 168273246 /nfs/dbraw/zinc/27/32/46/168273246.db2.gz BQPXXUUQNBDNTR-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 ADAARN COc1cccc2c1NC(=O)C21CC1 96028804 168273528 /nfs/dbraw/zinc/27/35/28/168273528.db2.gz QQZBATBJAZWRTL-UHFFFAOYSA-N 0 0 189.214 1.679 50 0 ADAARN COc1cccc2c1C1(CC1)C(=O)N2 96028812 168273555 /nfs/dbraw/zinc/27/35/55/168273555.db2.gz RAIGHXWPYBKFCZ-UHFFFAOYSA-N 0 0 189.214 1.679 50 0 ADAARN COc1cccc2c1NCCO2 95775559 168273566 /nfs/dbraw/zinc/27/35/66/168273566.db2.gz RSZIXPXUSSGYQG-UHFFFAOYSA-N 0 0 165.192 1.500 50 0 ADAARN COc1cccc2c1OCC[C@H]2O 33495030 168273607 /nfs/dbraw/zinc/27/36/07/168273607.db2.gz IPPYUHFZRVBTPO-MRVPVSSYSA-N 0 0 180.203 1.511 50 0 in-vitro ADAARN COc1cccc2c1OCCC2=O 36926600 168273643 /nfs/dbraw/zinc/27/36/43/168273643.db2.gz WZJYZLCMFSEJEZ-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN COc1cccc2c1CCC(=O)C2 4203726 168273645 /nfs/dbraw/zinc/27/36/45/168273645.db2.gz MDAIAXRTLTVEOU-UHFFFAOYSA-N 0 0 176.215 1.753 50 0 in-vitro ADAARN COc1cccc2c1NC(=O)COC2 71864345 168273678 /nfs/dbraw/zinc/27/36/78/168273678.db2.gz UVSKBZVEBNLZIX-UHFFFAOYSA-N 0 0 193.202 1.164 50 0 in-vitro ADAARN COc1cccc2c1NC(=O)C2 2577879 168273699 /nfs/dbraw/zinc/27/36/99/168273699.db2.gz APQCUXBFROFCOM-UHFFFAOYSA-N 0 0 163.176 1.190 50 0 in-vitro ADAARN COc1cccc2c1CC[C@H]2CO 95218316 168273743 /nfs/dbraw/zinc/27/37/43/168273743.db2.gz MPZFWIGHSJQCJD-QMMMGPOBSA-N 0 0 178.231 1.717 50 0 in-vitro ADAARN COc1cccc2c1C(=O)O[C@H]2C 402382 168273778 /nfs/dbraw/zinc/27/37/78/168273778.db2.gz KWGYZSKPRDPPNX-LURJTMIESA-N 0 0 178.187 1.927 50 0 ADAARN COc1cccc2c1OCC2=O 2564806 168273820 /nfs/dbraw/zinc/27/38/20/168273820.db2.gz QSJBSTJSAZCHSA-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 in-vitro ADAARN COc1cccc2c(N)ccnc12 14987947 168273831 /nfs/dbraw/zinc/27/38/31/168273831.db2.gz QMBPJEIUEYDRGP-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1cccc2c1C(=O)O[C@@H]2C 402383 168273887 /nfs/dbraw/zinc/27/38/87/168273887.db2.gz KWGYZSKPRDPPNX-ZCFIWIBFSA-N 0 0 178.187 1.927 50 0 ADAARN COc1cccc2c1CC(=O)CO2 36420049 168273973 /nfs/dbraw/zinc/27/39/73/168273973.db2.gz LXLFVZLZBQOFAA-UHFFFAOYSA-N 0 0 178.187 1.199 50 0 in-vitro ADAARN COc1cccc2c1C(=O)CC2 1729850 168274027 /nfs/dbraw/zinc/27/40/27/168274027.db2.gz CZXBVBATQPHSSL-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 in-vitro ADAARN COc1cccc2c(=O)[nH][nH]c12 75883927 168274036 /nfs/dbraw/zinc/27/40/36/168274036.db2.gz PMWZBHMIYHQECT-UHFFFAOYSA-N 0 0 164.164 1.277 50 0 in-vitro ADAARN COc1cccc2c1CC(=O)N2 14982990 168274043 /nfs/dbraw/zinc/27/40/43/168274043.db2.gz WINOEVFNWAEXIF-UHFFFAOYSA-N 0 0 163.176 1.190 50 0 in-vitro ADAARN COc1cccc2c1CC[C@@H]2O 19727091 168274056 /nfs/dbraw/zinc/27/40/56/168274056.db2.gz ZKRBOZAOAJXXGP-VIFPVBQESA-N 0 0 164.204 1.675 50 0 in-vitro ADAARN COc1cccc2c1CC[C@@H]2CO 95218314 168274082 /nfs/dbraw/zinc/27/40/82/168274082.db2.gz MPZFWIGHSJQCJD-MRVPVSSYSA-N 0 0 178.231 1.717 50 0 in-vitro ADAARN COc1cccc2c1C(=O)CCO2 49588559 168274113 /nfs/dbraw/zinc/27/41/13/168274113.db2.gz NDMGXDPNMNYBFW-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 ADAARN COc1cccc2c1CC[C@H]2O 19727092 168274114 /nfs/dbraw/zinc/27/41/14/168274114.db2.gz ZKRBOZAOAJXXGP-SECBINFHSA-N 0 0 164.204 1.675 50 0 in-vitro ADAARN COc1cccc2c1C(=O)CO2 32298149 168274127 /nfs/dbraw/zinc/27/41/27/168274127.db2.gz IVSCFNOAUOCHJV-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 ADAARN COc1cccc2c1OCO2 32191673 168274203 /nfs/dbraw/zinc/27/42/03/168274203.db2.gz BJMPSYHNUKWPGQ-UHFFFAOYSA-N 0 0 152.149 1.424 50 0 ADAARN COc1cccc2c1NC(=O)CO2 95494804 168274253 /nfs/dbraw/zinc/27/42/53/168274253.db2.gz DZDVBUVEKZXKQG-UHFFFAOYSA-N 0 0 179.175 1.026 50 0 ADAARN COc1cccc2c1OCC(=O)C2 39953640 168274257 /nfs/dbraw/zinc/27/42/57/168274257.db2.gz HHEBBHNRCWBWFR-UHFFFAOYSA-N 0 0 178.187 1.199 50 0 in-vitro ADAARN COc1cccc2c1CC(=O)CC2 6794195 168274262 /nfs/dbraw/zinc/27/42/62/168274262.db2.gz BTYBORAHYUCUMH-UHFFFAOYSA-N 0 0 176.215 1.753 50 0 in-vitro ADAARN COc1cccc2c1C(C)(C)C(=O)N2 32220575 168274333 /nfs/dbraw/zinc/27/43/33/168274333.db2.gz AVMVHQUBMARWDA-UHFFFAOYSA-N 0 0 191.230 1.925 50 0 ADAARN COc1cccc2c(C=O)c[nH]c12 2582759 168274335 /nfs/dbraw/zinc/27/43/35/168274335.db2.gz ATFRUNSOMCCJDJ-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 in-vitro ADAARN COc1cccc2c1OCCN2 8699794 168274352 /nfs/dbraw/zinc/27/43/52/168274352.db2.gz PWHZADSOLFESGI-UHFFFAOYSA-N 0 0 165.192 1.500 50 0 ADAARN COc1cccc2c1CC(=O)N2C 114514892 168274468 /nfs/dbraw/zinc/27/44/68/168274468.db2.gz QRGVWBMIQHILSZ-UHFFFAOYSA-N 0 0 177.203 1.214 50 0 ADAARN COc1cccc2c1OCC[C@@H]2O 33495028 168274678 /nfs/dbraw/zinc/27/46/78/168274678.db2.gz IPPYUHFZRVBTPO-QMMMGPOBSA-N 0 0 180.203 1.511 50 0 in-vitro ADAARN COc1cccc2c1CCN2 8699780 168274710 /nfs/dbraw/zinc/27/47/10/168274710.db2.gz MIOTXFNRNVNXDP-UHFFFAOYSA-N 0 0 149.193 1.663 50 0 in-vitro ADAARN COc1cccc2c1CCCC(=O)N2 83255245 168274735 /nfs/dbraw/zinc/27/47/35/168274735.db2.gz NEMWEYAZCVDHEF-UHFFFAOYSA-N 0 0 191.230 1.970 50 0 in-vitro ADAARN COc1cccc2c1NCC2 19948046 168274835 /nfs/dbraw/zinc/27/48/35/168274835.db2.gz QLVATPFLTCNUBR-UHFFFAOYSA-N 0 0 149.193 1.663 50 0 in-vitro ADAARN COc1cccc2c1C(=O)C2 3847815 168274840 /nfs/dbraw/zinc/27/48/40/168274840.db2.gz RBEPUKMEVUHMAR-UHFFFAOYSA-N 0 0 148.161 1.434 50 0 ADAARN COc1cccc2c1CCC2=O 395531 168274859 /nfs/dbraw/zinc/27/48/59/168274859.db2.gz BTYSYELHQDGJAB-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 in-vitro ADAARN COc1cccc2cc(C=O)n(C)c12 16941667 168274995 /nfs/dbraw/zinc/27/49/95/168274995.db2.gz MTKITSNNLHSBSM-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 in-vitro ADAARN COc1cccc2cc(=O)[nH]cc12 94968044 168275007 /nfs/dbraw/zinc/27/50/07/168275007.db2.gz GUAZPEVZVKKVIE-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1cccc2cc(O)cnc12 38220536 168275016 /nfs/dbraw/zinc/27/50/16/168275016.db2.gz BGNLQKXYTGDJRY-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 in-vitro ADAARN COc1cccc2c1[C@H](O)CCO2 98086058 168275075 /nfs/dbraw/zinc/27/50/75/168275075.db2.gz DRMDNZOIPVJFPN-SSDOTTSWSA-N 0 0 180.203 1.511 50 0 ADAARN COc1cccc2oc(=O)[nH]c12 34266123 168275163 /nfs/dbraw/zinc/27/51/63/168275163.db2.gz WHLOSPLLWFJNJL-UHFFFAOYSA-N 0 0 165.148 1.130 50 0 ADAARN COc1cccc2c1c(N)nn2C 44713472 168275238 /nfs/dbraw/zinc/27/52/38/168275238.db2.gz NYVQTRCMCJMRST-UHFFFAOYSA-N 0 0 177.207 1.164 50 0 ADAARN COc1cccc2cc(C=O)[nH]c12 16941639 168275248 /nfs/dbraw/zinc/27/52/48/168275248.db2.gz GNXQSRRPZKDXHA-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 in-vitro ADAARN COc1cccc2cc(CO)oc12 26422719 168275300 /nfs/dbraw/zinc/27/53/00/168275300.db2.gz VXDZMYNEZZENIT-UHFFFAOYSA-N 0 0 178.187 1.934 50 0 ADAARN COc1cccc2c[nH]nc12 26894532 168275341 /nfs/dbraw/zinc/27/53/41/168275341.db2.gz QCBANHQTMCETBI-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vivo ADAARN COc1cccc2nc(C=O)cn12 82398915 168275380 /nfs/dbraw/zinc/27/53/80/168275380.db2.gz YALMBLYAIPUGJF-UHFFFAOYSA-N 0 0 176.175 1.155 50 0 in-vitro ADAARN COc1cccc2cc(C(N)=O)oc12 1402624 168275495 /nfs/dbraw/zinc/27/54/95/168275495.db2.gz KHBMTZMEBSICRI-UHFFFAOYSA-N 0 0 191.186 1.540 50 0 ADAARN COc1cccc2c1c(C=O)cn2C 51943518 168275535 /nfs/dbraw/zinc/27/55/35/168275535.db2.gz QHLXATZGECTUAX-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 ADAARN COc1cccc2oc(N)nc12 97757397 168275568 /nfs/dbraw/zinc/27/55/68/168275568.db2.gz JMHARQKWMWYBLX-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 ADAARN COc1ccccc1-c1cc(N)on1 3715885 168275620 /nfs/dbraw/zinc/27/56/20/168275620.db2.gz YRUCDBOUZRQRKJ-UHFFFAOYSA-N 0 0 190.202 1.932 50 0 in-vitro ADAARN COc1cccc2ccc(=O)oc12 2566047 168275663 /nfs/dbraw/zinc/27/56/63/168275663.db2.gz ODRDTKMYQDXVGG-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 in-vitro ADAARN COc1cccc2sc(N)nc12 8615004 168275667 /nfs/dbraw/zinc/27/56/67/168275667.db2.gz YEBCRAVYUWNFQT-UHFFFAOYSA-N 0 0 180.232 1.887 50 0 in-vitro ADAARN COc1cccc2c1[C@@H](O)CCO2 98086059 168275693 /nfs/dbraw/zinc/27/56/93/168275693.db2.gz DRMDNZOIPVJFPN-ZETCQYMHSA-N 0 0 180.203 1.511 50 0 ADAARN COc1ccccc1 897131 168275704 /nfs/dbraw/zinc/27/57/04/168275704.db2.gz RDOXTESZEPMUJZ-UHFFFAOYSA-N 0 0 108.140 1.695 50 0 endogenous,in-man ADAARN COc1cccc2c1nc(N)n2C 95829709 168275730 /nfs/dbraw/zinc/27/57/30/168275730.db2.gz RNJUSLPNRVXPPT-UHFFFAOYSA-N 0 0 177.207 1.164 50 0 in-vitro ADAARN COc1ccccc1-c1cc(N)n[nH]1 5155448 168275751 /nfs/dbraw/zinc/27/57/51/168275751.db2.gz QRAXSEJMMGAXBS-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 in-vitro ADAARN COc1cccc2sc(=NN)[nH]c12 2455644 168275809 /nfs/dbraw/zinc/27/58/09/168275809.db2.gz CSTCVTVRTJAYAR-UHFFFAOYSA-N 0 0 195.247 1.591 50 0 in-vitro ADAARN COc1cccc2ccc(=O)n(C)c12 182318 168275827 /nfs/dbraw/zinc/27/58/27/168275827.db2.gz AVXUIKMMJRWEIW-UHFFFAOYSA-N 0 0 189.214 1.547 50 0 ADAARN COc1cccc2sc(=N)n(C)c12 26422368 168275985 /nfs/dbraw/zinc/27/59/85/168275985.db2.gz CBSRIQYPJRDWTC-UHFFFAOYSA-N 0 0 194.259 1.728 50 0 ADAARN COc1cccc2ncc(N)cc12 91692897 168276037 /nfs/dbraw/zinc/27/60/37/168276037.db2.gz MRYAIYLNPHLPAY-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1cccc2cnc(N)nc12 72187465 168276039 /nfs/dbraw/zinc/27/60/39/168276039.db2.gz HZZMAAQLRLRCAG-UHFFFAOYSA-N 0 0 175.191 1.221 50 0 in-vitro ADAARN COc1cccc2nc(N)oc12 108285222 168276050 /nfs/dbraw/zinc/27/60/50/168276050.db2.gz GTXCAUPTRHQYNR-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 ADAARN COc1cccc2cc(N)cnc12 58573971 168276059 /nfs/dbraw/zinc/27/60/59/168276059.db2.gz CUFVPQYVBQQPFT-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccccc1-c1c[nH]nc1N 9238309 168276089 /nfs/dbraw/zinc/27/60/89/168276089.db2.gz HTXSLOQZDFXAFZ-UHFFFAOYSA-N 0 0 189.218 1.668 50 0 ADAARN COc1cccc2nc(=O)[nH]cc12 62718778 168276122 /nfs/dbraw/zinc/27/61/22/168276122.db2.gz VGTBVSZAOWRHPY-UHFFFAOYSA-N 0 0 176.175 1.344 50 0 ADAARN COc1cccc2nc(N)sc12 95093344 168276148 /nfs/dbraw/zinc/27/61/48/168276148.db2.gz GXCUPRDHTOSKBC-UHFFFAOYSA-N 0 0 180.232 1.887 50 0 in-vitro ADAARN COc1ccccc1-c1nc(N)n[nH]1 10151852 168276201 /nfs/dbraw/zinc/27/62/01/168276201.db2.gz VPYFFIZLDRLOFQ-UHFFFAOYSA-N 0 0 190.206 1.063 50 0 ADAARN COc1cccc2c1O[C@@H](C)C2=O 43632989 168276209 /nfs/dbraw/zinc/27/62/09/168276209.db2.gz KKAQANLUERRIRW-LURJTMIESA-N 0 0 178.187 1.659 50 0 ADAARN COc1ccccc1-c1c[nH]nn1 13671871 168276345 /nfs/dbraw/zinc/27/63/45/168276345.db2.gz DXFUGJOFNXTOGO-UHFFFAOYSA-N 0 0 175.191 1.480 50 0 ADAARN COc1cccc2sc(=O)[nH]c12 14985096 168276352 /nfs/dbraw/zinc/27/63/52/168276352.db2.gz BOKIESUSRKISCV-UHFFFAOYSA-N 0 0 181.216 1.598 50 0 in-vitro ADAARN COc1cccc2ccc(=O)[nH]c12 12341329 168276432 /nfs/dbraw/zinc/27/64/32/168276432.db2.gz CRFVOPJWKSACNO-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN COc1cccc2ccc(N)nc12 26399714 168276500 /nfs/dbraw/zinc/27/65/00/168276500.db2.gz PMXFKGCLUAFLMH-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vivo ADAARN COc1cccc2onc(N)c12 161909 168276536 /nfs/dbraw/zinc/27/65/36/168276536.db2.gz YFNIGSJHKGKXEQ-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 in-vitro ADAARN COc1ccccc1-n1nccc1N 62605853 168276765 /nfs/dbraw/zinc/27/67/65/168276765.db2.gz ISHDBLDQJKSCAQ-UHFFFAOYSA-N 0 0 189.218 1.463 50 0 ADAARN COc1ccccc1C1N=NC(=O)O1 6556139 168276875 /nfs/dbraw/zinc/27/68/75/168276875.db2.gz WDGXQLRGLSROSS-UHFFFAOYSA-N 0 0 192.174 1.451 50 0 ADAARN COc1ccccc1-n1cccn1 62606179 168276927 /nfs/dbraw/zinc/27/69/27/168276927.db2.gz QQPGEFNKQAVDPB-UHFFFAOYSA-N 0 0 174.203 1.881 50 0 in-vitro ADAARN COc1ccccc1-n1cnnc1 6571648 168277012 /nfs/dbraw/zinc/27/70/12/168277012.db2.gz XUNQEYSCECWYHI-UHFFFAOYSA-N 0 0 175.191 1.276 50 0 ADAARN COc1ccccc1-c1nnco1 13608846 168277028 /nfs/dbraw/zinc/27/70/28/168277028.db2.gz CMZBFAJLBDAJMC-UHFFFAOYSA-N 0 0 176.175 1.745 50 0 in-vitro ADAARN COc1ccccc1-c1nnc(N)o1 3638528 168277049 /nfs/dbraw/zinc/27/70/49/168277049.db2.gz HTILGWBWTPTFES-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 in-vitro ADAARN COc1ccccc1-n1ccnc1 4632180 168277069 /nfs/dbraw/zinc/27/70/69/168277069.db2.gz UFXRSQDZZKCBBQ-UHFFFAOYSA-N 0 0 174.203 1.881 50 0 ADAARN COc1ccccc1[C@@H](C)O 2504413 168277246 /nfs/dbraw/zinc/27/72/46/168277246.db2.gz DHHGVIOVURMJEA-SSDOTTSWSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1ccccc1[C@@H](CO)OC 218777608 168277258 /nfs/dbraw/zinc/27/72/58/168277258.db2.gz MOZNIHNPJZRBMC-SNVBAGLBSA-N 0 0 182.219 1.375 50 0 ADAARN COc1ccccc1[C@@H]1CNC(=O)C1 22005509 168277261 /nfs/dbraw/zinc/27/72/61/168277261.db2.gz ZJWRMPWIYONZSB-QMMMGPOBSA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1ccccc1S(C)(=O)=O 2511102 168277270 /nfs/dbraw/zinc/27/72/70/168277270.db2.gz GSTCKFVNJNBRQY-UHFFFAOYSA-N 0 0 186.232 1.099 50 0 ADAARN COc1ccccc1[C@@H](C)NC(C)=O 70218319 168277271 /nfs/dbraw/zinc/27/72/71/168277271.db2.gz FDMURJVAHHFDMZ-MRVPVSSYSA-N 0 0 193.246 1.892 50 0 ADAARN COc1ccnc(Br)c1 8496682 168277449 /nfs/dbraw/zinc/27/74/49/168277449.db2.gz AWBDARKONATUHX-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1cccnc1Br 12371813 168277461 /nfs/dbraw/zinc/27/74/61/168277461.db2.gz PDOWLYNSFYZIQX-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1cccnc1OC 12360043 168277622 /nfs/dbraw/zinc/27/76/22/168277622.db2.gz QHUHPERZCBUMRK-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1ccccc1[C@H]([NH3+])CC(=O)[O-] 2387377 168277642 /nfs/dbraw/zinc/27/76/42/168277642.db2.gz UAZGIQATDPCZHH-MRVPVSSYSA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN COc1ccccc1[C@H](C)O 3861370 168277733 /nfs/dbraw/zinc/27/77/33/168277733.db2.gz DHHGVIOVURMJEA-ZETCQYMHSA-N 0 0 152.193 1.749 50 0 in-vitro ADAARN COc1ccn2cc(C)nc2c1 89201683 168277857 /nfs/dbraw/zinc/27/78/57/168277857.db2.gz SSDOUVIAMCJMNJ-UHFFFAOYSA-N 0 0 162.192 1.651 50 0 ADAARN COc1ccnc(C(C)=O)c1 39069583 168277981 /nfs/dbraw/zinc/27/79/81/168277981.db2.gz VYESAHFYMWMHMN-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ccccc1[C@H](C)CO 38228905 168278004 /nfs/dbraw/zinc/27/80/04/168278004.db2.gz TWPWTDPROGCEAS-MRVPVSSYSA-N 0 0 166.220 1.791 50 0 in-vitro ADAARN COc1cccnc1C 21982006 168278060 /nfs/dbraw/zinc/27/80/60/168278060.db2.gz QRCUQLANPHYVEH-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 ADAARN COc1cccn2ccnc12 77001981 168278070 /nfs/dbraw/zinc/27/80/70/168278070.db2.gz HOQWGIUSKXZJJV-UHFFFAOYSA-N 0 0 148.165 1.343 50 0 in-vitro ADAARN COc1ccccc1[C@H](C)NC(C)=O 70218318 168278072 /nfs/dbraw/zinc/27/80/72/168278072.db2.gz FDMURJVAHHFDMZ-QMMMGPOBSA-N 0 0 193.246 1.892 50 0 ADAARN COc1ccnc(C)c1 8549314 168278075 /nfs/dbraw/zinc/27/80/75/168278075.db2.gz MWVSSYOXUWYVTJ-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 in-vitro ADAARN COc1ccnc(Br)n1 15021690 168278094 /nfs/dbraw/zinc/27/80/94/168278094.db2.gz OHOBULDCIMBMDH-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1ccccn1 391193 168278144 /nfs/dbraw/zinc/27/81/44/168278144.db2.gz IWTFOFMTUOBLHG-UHFFFAOYSA-N 0 0 109.128 1.090 50 0 in-vitro ADAARN COc1ccn2ccnc2c1 39079870 168278200 /nfs/dbraw/zinc/27/82/00/168278200.db2.gz JARHRSPZSZITEF-UHFFFAOYSA-N 0 0 148.165 1.343 50 0 in-vitro ADAARN COc1ccccc1[C@H]1CNC(=O)C1 22005514 168278413 /nfs/dbraw/zinc/27/84/13/168278413.db2.gz ZJWRMPWIYONZSB-MRVPVSSYSA-N 0 0 191.230 1.299 50 0 in-vitro ADAARN COc1cccnc1F 39051191 168278443 /nfs/dbraw/zinc/27/84/43/168278443.db2.gz YXYUTIBARPJYBX-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1ccccc1[C@H](CO)OC 218777526 168278492 /nfs/dbraw/zinc/27/84/92/168278492.db2.gz MOZNIHNPJZRBMC-JTQLQIEISA-N 0 0 182.219 1.375 50 0 ADAARN COc1ccccc1[C@H]1COCCN1 2529110 168278522 /nfs/dbraw/zinc/27/85/22/168278522.db2.gz YRWHPTGNKPPZDT-SNVBAGLBSA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN COc1cccs1 389547 168278568 /nfs/dbraw/zinc/27/85/68/168278568.db2.gz OKEHURCMYKPVFW-UHFFFAOYSA-N 0 0 114.169 1.757 50 0 ADAARN COc1cccnc1 403175 168278570 /nfs/dbraw/zinc/27/85/70/168278570.db2.gz UMJSCPRVCHMLSP-UHFFFAOYSA-N 0 0 109.128 1.090 50 0 biogenic,in-vitro ADAARN COc1ccco1 2242715 168278574 /nfs/dbraw/zinc/27/85/74/168278574.db2.gz OXCGHDNCMSOEBZ-UHFFFAOYSA-N 0 0 98.101 1.288 50 0 in-vitro ADAARN COc1ccnc(C)c1OC 32298947 168278680 /nfs/dbraw/zinc/27/86/80/168278680.db2.gz VPGBIRMKRPLRKJ-UHFFFAOYSA-N 0 0 153.181 1.407 50 0 ADAARN COc1cccnc1Cl 2580779 168278686 /nfs/dbraw/zinc/27/86/86/168278686.db2.gz CCVNZKGBNUPYPG-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1cccnc1C(C)=O 39069533 168278796 /nfs/dbraw/zinc/27/87/96/168278796.db2.gz IGYMEVBVNSGNSD-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ccn2c(C=O)cnc2c1 82398873 168278852 /nfs/dbraw/zinc/27/88/52/168278852.db2.gz DEMNJFUBUDMCDH-UHFFFAOYSA-N 0 0 176.175 1.155 50 0 ADAARN COc1ccncc1C 21985732 168279088 /nfs/dbraw/zinc/27/90/88/168279088.db2.gz NCBHMODQBDKRJC-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 ADAARN COc1ccncc1OC 336698 168279250 /nfs/dbraw/zinc/27/92/50/168279250.db2.gz OSSPPRKJEQZZQH-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1cnc(C=O)cc1Cl 77025031 168279361 /nfs/dbraw/zinc/27/93/61/168279361.db2.gz VQFYHMPKQNJQHF-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 ADAARN COc1ccsc1CO 40448089 168279371 /nfs/dbraw/zinc/27/93/71/168279371.db2.gz NBBJTCZSPPBTAB-UHFFFAOYSA-N 0 0 144.195 1.249 50 0 ADAARN COc1cnc(Br)cn1 20358073 168279447 /nfs/dbraw/zinc/27/94/47/168279447.db2.gz YMDHKDFBWIRZAZ-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1cnc(Br)nc1 95707664 168279459 /nfs/dbraw/zinc/27/94/59/168279459.db2.gz DPZWHUYAABAFKP-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1ccnc(NC2CCCC2)n1 69517365 168279465 /nfs/dbraw/zinc/27/94/65/168279465.db2.gz AYLSFPVNBIWHOC-UHFFFAOYSA-N 0 0 193.250 1.840 50 0 ADAARN COc1ccnc2[nH]c(CO)cc12 34754000 168279488 /nfs/dbraw/zinc/27/94/88/168279488.db2.gz WANNRDGKWMDIPE-UHFFFAOYSA-N 0 0 178.191 1.064 50 0 in-vitro ADAARN COc1ccnc2[nH]ccc12 8700358 168279493 /nfs/dbraw/zinc/27/94/93/168279493.db2.gz DNIKOOPKCLWWPO-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1ccncc1Br 21982030 168279529 /nfs/dbraw/zinc/27/95/29/168279529.db2.gz DSFJKFHIMBVWAV-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1ccnc(C=O)c1C 95751479 168279570 /nfs/dbraw/zinc/27/95/70/168279570.db2.gz YOQCNNFQIFOMGO-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1ccnc(Cl)c1C=O 89157610 168279578 /nfs/dbraw/zinc/27/95/78/168279578.db2.gz BDKGCVNNWDEUKG-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1ccnc(Cl)c1OC 12958677 168279589 /nfs/dbraw/zinc/27/95/89/168279589.db2.gz USSXRSGDCHLUDK-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 in-vitro ADAARN COc1ccnc(Cl)c1 2389389 168279716 /nfs/dbraw/zinc/27/97/16/168279716.db2.gz PMTPFBWHUOWTNN-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1ccnc(F)c1 39051117 168279749 /nfs/dbraw/zinc/27/97/49/168279749.db2.gz ILAHVONGWYINEB-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 ADAARN COc1ccnc2c1ccn2C 250618647 168279796 /nfs/dbraw/zinc/27/97/96/168279796.db2.gz JNXUVMAMKPMLAE-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 in-vitro ADAARN COc1ccoc1C=O 74343294 168279843 /nfs/dbraw/zinc/27/98/43/168279843.db2.gz NEFRUHCNVKRDIP-UHFFFAOYSA-N 0 0 126.111 1.101 50 0 in-vitro ADAARN COc1ccoc1C(C)=O 13306463 168279876 /nfs/dbraw/zinc/27/98/76/168279876.db2.gz BPKABICDFNDFMV-UHFFFAOYSA-N 0 0 140.138 1.491 50 0 ADAARN COc1ccsc1 389817 168279946 /nfs/dbraw/zinc/27/99/46/168279946.db2.gz RFSKGCVUDQRZSD-UHFFFAOYSA-N 0 0 114.169 1.757 50 0 in-vitro ADAARN COc1ccoc1 39271256 168280013 /nfs/dbraw/zinc/28/00/13/168280013.db2.gz VMMAQHURVWNQOM-UHFFFAOYSA-N 0 0 98.101 1.288 50 0 biogenic ADAARN COc1ccnc(Cl)c1N 34744552 168280061 /nfs/dbraw/zinc/28/00/61/168280061.db2.gz WFRJJULDLVGSNR-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cnc(C)nc1Cl 392461 168280064 /nfs/dbraw/zinc/28/00/64/168280064.db2.gz SEPGLLQTLDBFAY-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 in-vitro ADAARN COc1ccnc(F)c1C=O 39062699 168280077 /nfs/dbraw/zinc/28/00/77/168280077.db2.gz ZSTBWRCDPCLAAU-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 ADAARN COc1ccncc1F 77031875 168280124 /nfs/dbraw/zinc/28/01/24/168280124.db2.gz XYTUUTJNWFECNS-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 ADAARN COc1cnc(C=O)c(C)c1 88189944 168280126 /nfs/dbraw/zinc/28/01/26/168280126.db2.gz DXHODGCAUCFWAX-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 ADAARN COc1ccsn1 26506541 168280142 /nfs/dbraw/zinc/28/01/42/168280142.db2.gz HZAFQFFHXOLHFO-UHFFFAOYSA-N 0 0 115.157 1.152 50 0 in-vitro ADAARN COc1ccnc2cc[nH]c12 44713015 168280154 /nfs/dbraw/zinc/28/01/54/168280154.db2.gz QIJRLASLGKGDEG-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cnc(C)nc1C 82046776 168280275 /nfs/dbraw/zinc/28/02/75/168280275.db2.gz HYFYZTADXFSUPQ-UHFFFAOYSA-N 0 0 138.170 1.102 50 0 ADAARN COc1ccnc(Cl)n1 2557102 168280282 /nfs/dbraw/zinc/28/02/82/168280282.db2.gz BDXYNMVQMBCTDB-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1ccncc1 330918 168280298 /nfs/dbraw/zinc/28/02/98/168280298.db2.gz XQABVLBGNWBWIV-UHFFFAOYSA-N 0 0 109.128 1.090 50 0 ADAARN COc1ccnc2c(N)cccc12 39194527 168280399 /nfs/dbraw/zinc/28/03/99/168280399.db2.gz ILLFDHRDCAUCTG-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1ccncc1C(C)=O 39069539 168280456 /nfs/dbraw/zinc/28/04/56/168280456.db2.gz NTAMQFNLCLRRDR-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ccncc1Cl 21982032 168280514 /nfs/dbraw/zinc/28/05/14/168280514.db2.gz OFJIIJJCVDJQFW-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1ccsc1C(C)=O 34725929 168280554 /nfs/dbraw/zinc/28/05/54/168280554.db2.gz NXPSPTQOPSNBNC-UHFFFAOYSA-N 0 0 156.206 1.959 50 0 in-vitro ADAARN COc1ccsc1C=O 334484 168280569 /nfs/dbraw/zinc/28/05/69/168280569.db2.gz KGJDTMQUUPIAEF-UHFFFAOYSA-N 0 0 142.179 1.569 50 0 ADAARN COc1ccnc(OC)c1 331928 168280589 /nfs/dbraw/zinc/28/05/89/168280589.db2.gz CSJLJSGWKXPGRN-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1cc[nH]c2nc(C=O)cc1-2 20445809 168280595 /nfs/dbraw/zinc/28/05/95/168280595.db2.gz OYSFOBMHBVCVNI-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 ADAARN COc1cncc(N)c1Cl 35270338 168280859 /nfs/dbraw/zinc/28/08/59/168280859.db2.gz XVGSBGURKNXSFW-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cncc(C(C)C)n1 5761690 168280894 /nfs/dbraw/zinc/28/08/94/168280894.db2.gz QFGMXPJWRJAIMB-UHFFFAOYSA-N 0 0 152.197 1.609 50 0 endogenous,in-man ADAARN COc1cncc(C2(C)OCCO2)c1 35270342 168280906 /nfs/dbraw/zinc/28/09/06/168280906.db2.gz VTTGCKBXEWCPPS-UHFFFAOYSA-N 0 0 195.218 1.310 50 0 in-vitro ADAARN COc1cncc(Cl)n1 8614795 168280970 /nfs/dbraw/zinc/28/09/70/168280970.db2.gz XWSSFRJLOZQOCX-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1cnc2c(N)cccc2c1 83259972 168281009 /nfs/dbraw/zinc/28/10/09/168281009.db2.gz MCGQOAXQZYTWGW-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1cnc2cc[nH]c2c1 44712960 168281012 /nfs/dbraw/zinc/28/10/12/168281012.db2.gz GQPYXXLBWMVXMR-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cnc(Cl)cn1 33359456 168281018 /nfs/dbraw/zinc/28/10/18/168281018.db2.gz TXEDKXSWNOQSKG-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 ADAARN COc1cncc(C(OC)OC)c1 35270303 168281028 /nfs/dbraw/zinc/28/10/28/168281028.db2.gz OJTOOZMDVZQFLJ-UHFFFAOYSA-N 0 0 183.207 1.382 50 0 in-vitro ADAARN COc1cnc2[nH]ccc2c1 6643334 168281030 /nfs/dbraw/zinc/28/10/30/168281030.db2.gz AFUFCCUQHGSNAN-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cnc(S/C=C/CO)nc1 3130137 168281079 /nfs/dbraw/zinc/28/10/79/168281079.db2.gz JVVJQOIBFTVRRQ-DUXPYHPUSA-N 0 0 198.247 1.083 50 0 ADAARN COc1cnccc1Br 34156266 168281082 /nfs/dbraw/zinc/28/10/82/168281082.db2.gz RLJLJPJHDXLJFY-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1cnn(C)c1Br 98095532 168281092 /nfs/dbraw/zinc/28/10/92/168281092.db2.gz NJZVAMRAUGUSDR-UHFFFAOYSA-N 0 0 191.028 1.191 50 0 ADAARN COc1cncc(F)c1C=O 98181693 168281093 /nfs/dbraw/zinc/28/10/93/168281093.db2.gz UQXMVPSXSNPVKK-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 ADAARN COc1cnc(Cl)nc1OC 79438369 168281104 /nfs/dbraw/zinc/28/11/04/168281104.db2.gz KIIOOCFFMSRIHK-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 ADAARN COc1cnnc(Cl)c1 40448767 168281155 /nfs/dbraw/zinc/28/11/55/168281155.db2.gz XLGRINRFBNCHQS-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 ADAARN COc1cnc2nc(N)sc2c1 89229433 168281162 /nfs/dbraw/zinc/28/11/62/168281162.db2.gz DZCQNDZASQTBHA-UHFFFAOYSA-N 0 0 181.220 1.282 50 0 ADAARN COc1cnc2c(c1)CCCN2 225520714 168281166 /nfs/dbraw/zinc/28/11/66/168281166.db2.gz YBTAVFRLOHQFEL-UHFFFAOYSA-N 0 0 164.208 1.448 50 0 ADAARN COc1cnccc1Cl 37594157 168281183 /nfs/dbraw/zinc/28/11/83/168281183.db2.gz DICAQTPGOQCCOH-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 ADAARN COc1cnc(NC(C)C)nc1OC 1391909 168281184 /nfs/dbraw/zinc/28/11/84/168281184.db2.gz VOUMLVUXRPDMGS-UHFFFAOYSA-N 0 0 197.238 1.314 50 0 ADAARN COc1cncc(Cl)c1 19872631 168281199 /nfs/dbraw/zinc/28/11/99/168281199.db2.gz TXBHLLHHHQAFNN-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1cncc(OC)c1 331930 168281209 /nfs/dbraw/zinc/28/12/09/168281209.db2.gz LPFKVVZTNDJALE-UHFFFAOYSA-N 0 0 139.154 1.099 50 0 in-vitro ADAARN COc1cnc(SC)nc1Cl 392480 168281210 /nfs/dbraw/zinc/28/12/10/168281210.db2.gz SWERHXRSRVRUFG-UHFFFAOYSA-N 0 0 190.655 1.861 50 0 ADAARN COc1cnc(N)cc1Cl 95707373 168281238 /nfs/dbraw/zinc/28/12/38/168281238.db2.gz CPPDAJTXPXMXPQ-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cnc(Cl)cc1N 98181489 168281245 /nfs/dbraw/zinc/28/12/45/168281245.db2.gz LDBLGEXLMHNSJY-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1cnc2cccnc2c1 66054284 168281338 /nfs/dbraw/zinc/28/13/38/168281338.db2.gz GPQLUYHSHWAIPB-UHFFFAOYSA-N 0 0 160.176 1.638 50 0 in-vitro ADAARN COc1cnccc1C(C)=O 39069574 168281359 /nfs/dbraw/zinc/28/13/59/168281359.db2.gz GQTWZLYQSMCSSU-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1cnc(Cl)c(N)c1 59349746 168281368 /nfs/dbraw/zinc/28/13/68/168281368.db2.gz YSVYALRSRXUGTC-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1cncnc1Cl 19872633 168281376 /nfs/dbraw/zinc/28/13/76/168281376.db2.gz CTMIYYREUVYVEL-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1cncc(C=O)c1C 39062129 168281384 /nfs/dbraw/zinc/28/13/84/168281384.db2.gz ATNJPGOTCZQMBC-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1cnnc(OC)c1Cl 1713799 168281494 /nfs/dbraw/zinc/28/14/94/168281494.db2.gz JENLSRFHOWBFHR-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 in-vitro ADAARN COc1cnnc(Cl)c1Cl 4648727 168281547 /nfs/dbraw/zinc/28/15/47/168281547.db2.gz OVZWGIFIQJWITB-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1cnc2c(c1Cl)CC(=O)N2 44712765 168281562 /nfs/dbraw/zinc/28/15/62/168281562.db2.gz QPIMBUTVTZLEDU-UHFFFAOYSA-N 0 0 198.609 1.238 50 0 in-vitro ADAARN COc1c[nH]c(Cl)cc1=O 95642459 168281659 /nfs/dbraw/zinc/28/16/59/168281659.db2.gz WSPBLJYJIRFADC-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 in-vitro ADAARN COc1cnc(F)c(C=O)c1 90411413 168281760 /nfs/dbraw/zinc/28/17/60/168281760.db2.gz BGSMTHVPPMDACW-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 in-vitro ADAARN COc1cncc(C(C)=O)c1 35270311 168281842 /nfs/dbraw/zinc/28/18/42/168281842.db2.gz NCDNULVIERIXPT-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 ADAARN COc1cnc(Cl)nc1Cl 2028830 168281855 /nfs/dbraw/zinc/28/18/55/168281855.db2.gz ZTHHRSBDBPCCMZ-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1cnnc(Cl)c1OC 71255451 168281870 /nfs/dbraw/zinc/28/18/70/168281870.db2.gz AYYFMEBRLAAWOB-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 in-vitro ADAARN COc1cnc2c(Cl)ncnc2c1 88189858 168281937 /nfs/dbraw/zinc/28/19/37/168281937.db2.gz VDSBLLZHATXYRY-UHFFFAOYSA-N 0 0 195.609 1.687 50 0 ADAARN COc1cncc(F)c1 66323372 168281972 /nfs/dbraw/zinc/28/19/72/168281972.db2.gz LVRXPWCFOHZWOR-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1cncc2[nH]ccc12 21020010 168281974 /nfs/dbraw/zinc/28/19/74/168281974.db2.gz UPDSOLUKSUHRDC-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1cnc(OC)c2[nH]ccc12 45328692 168281977 /nfs/dbraw/zinc/28/19/77/168281977.db2.gz XQAVWTMXLIRALT-UHFFFAOYSA-N 0 0 178.191 1.580 50 0 in-vitro ADAARN COc1cnc(Cl)nc1C 91305763 168282023 /nfs/dbraw/zinc/28/20/23/168282023.db2.gz GBQFWSOESDYTPU-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN COc1cnc(Cl)nc1 21298676 168282034 /nfs/dbraw/zinc/28/20/34/168282034.db2.gz RSUBGBZOMBTDTI-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1cncc(Br)c1 330883 168282037 /nfs/dbraw/zinc/28/20/37/168282037.db2.gz FZWUIWQMJFAWJW-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1cnc(SC)nc1OC 1391851 168282055 /nfs/dbraw/zinc/28/20/55/168282055.db2.gz BRDCASUWCOWWIX-UHFFFAOYSA-N 0 0 186.236 1.216 50 0 ADAARN COc1cncc(Br)n1 44116820 168282092 /nfs/dbraw/zinc/28/20/92/168282092.db2.gz FUBVVTKSPREWBI-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1cnc2ccc(OC)nc2c1 91297040 168282100 /nfs/dbraw/zinc/28/21/00/168282100.db2.gz RYQMVLSBVFPJHP-UHFFFAOYSA-N 0 0 190.202 1.647 50 0 ADAARN COc1nc(C)cnc1C 14448315 168282256 /nfs/dbraw/zinc/28/22/56/168282256.db2.gz QYRGVELVPYDICQ-UHFFFAOYSA-N 0 0 138.170 1.102 50 0 ADAARN COc1nc(Br)cs1 4198785 168282340 /nfs/dbraw/zinc/28/23/40/168282340.db2.gz OZROWEIIPIELCJ-UHFFFAOYSA-N 0 0 194.053 1.914 50 0 in-vitro ADAARN COc1nc(C)cc(C)n1 21989193 168282440 /nfs/dbraw/zinc/28/24/40/168282440.db2.gz NVYFQSOCGYVXQR-UHFFFAOYSA-N 0 0 138.170 1.102 50 0 ADAARN COc1nc(C)nc(Cl)c1N 2385174 168282485 /nfs/dbraw/zinc/28/24/85/168282485.db2.gz XOPAFBPYRUSQNI-UHFFFAOYSA-N 0 0 173.603 1.029 50 0 ADAARN COc1nc(C(F)(F)F)ccc1O 47218630 168282503 /nfs/dbraw/zinc/28/25/03/168282503.db2.gz RBAIZNISNPYOIV-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1n[nH]c2cc(N)ccc12 84311238 168282521 /nfs/dbraw/zinc/28/25/21/168282521.db2.gz SNLFSJXHGYDERQ-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 in-vitro ADAARN COc1nc(C)ccc1O 39050631 168282648 /nfs/dbraw/zinc/28/26/48/168282648.db2.gz NKEZNAQBVVVMTD-UHFFFAOYSA-N 0 0 139.154 1.104 50 0 in-vitro ADAARN COc1n[nH]c2ccc(C=O)cc12 82398872 168282699 /nfs/dbraw/zinc/28/26/99/168282699.db2.gz KYEREGLCUUNJCE-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 ADAARN COc1nc(C)cc(C)c1C(N)=S 36379948 168282707 /nfs/dbraw/zinc/28/27/07/168282707.db2.gz OIYGRDBXNDSMJW-UHFFFAOYSA-N 0 0 196.275 1.341 50 0 ADAARN COc1nc(C)c(C(C)=O)s1 67351111 168282783 /nfs/dbraw/zinc/28/27/83/168282783.db2.gz KKHBBLZPNDMHIR-UHFFFAOYSA-N 0 0 171.221 1.663 50 0 ADAARN COc1nc(C(F)(F)F)ccc1N 47218637 168282854 /nfs/dbraw/zinc/28/28/54/168282854.db2.gz CACVEEZPWDHLFI-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1nc(C)ccc1F 2384013 168282862 /nfs/dbraw/zinc/28/28/62/168282862.db2.gz DAQMWRIPXIPMAA-UHFFFAOYSA-N 0 0 141.145 1.538 50 0 in-vitro ADAARN COc1nc(C)cc(Cl)n1 39646262 168282871 /nfs/dbraw/zinc/28/28/71/168282871.db2.gz ONOSIHCSUIEICE-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 in-vitro ADAARN COc1cscc1C=O 39350303 168282895 /nfs/dbraw/zinc/28/28/95/168282895.db2.gz AFGBVOQLKUEKQC-UHFFFAOYSA-N 0 0 142.179 1.569 50 0 ADAARN COc1nc(C)c(C)c(OC)n1 34518994 168282916 /nfs/dbraw/zinc/28/29/16/168282916.db2.gz CPPMMDQPZLYGHU-UHFFFAOYSA-N 0 0 168.196 1.111 50 0 ADAARN COc1nc(C)cc2c1NCCC2 82870392 168282954 /nfs/dbraw/zinc/28/29/54/168282954.db2.gz JAANLQQQFWJNSI-UHFFFAOYSA-N 0 0 178.235 1.757 50 0 ADAARN COc1nc(C)cs1 39278060 168282973 /nfs/dbraw/zinc/28/29/73/168282973.db2.gz QLFPFHLJPNGEIL-UHFFFAOYSA-N 0 0 129.184 1.460 50 0 in-vitro ADAARN COc1n[nH]c(C)c1Br 82390187 168283120 /nfs/dbraw/zinc/28/31/20/168283120.db2.gz PWLCZFXWVPREKB-UHFFFAOYSA-N 0 0 191.028 1.489 50 0 ADAARN COc1n[nH]c2ccccc12 24549649 168283142 /nfs/dbraw/zinc/28/31/42/168283142.db2.gz DHIHZLGSYHTLMS-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 ADAARN COc1csc(-c2cc(N)n[nH]2)c1 88028626 168283165 /nfs/dbraw/zinc/28/31/65/168283165.db2.gz PVSNXBBNGTVSNW-UHFFFAOYSA-N 0 0 195.247 1.729 50 0 ADAARN COc1nc(C)cc(NCC2CC2)n1 96003753 168283203 /nfs/dbraw/zinc/28/32/03/168283203.db2.gz CZCLCKMKDXUPII-UHFFFAOYSA-N 0 0 193.250 1.616 50 0 ADAARN COc1nc(C)nc(Cl)c1F 98181041 168283217 /nfs/dbraw/zinc/28/32/17/168283217.db2.gz QTRSJEUSZYTWET-UHFFFAOYSA-N 0 0 176.578 1.586 50 0 ADAARN COc1nc(C)c(C=O)s1 39134478 168283224 /nfs/dbraw/zinc/28/32/24/168283224.db2.gz FGAIXPLELSFGEW-UHFFFAOYSA-N 0 0 157.194 1.273 50 0 ADAARN COc1nc(C)c(F)c(Cl)n1 71864117 168283296 /nfs/dbraw/zinc/28/32/96/168283296.db2.gz DGCIWNZTUMJDPE-UHFFFAOYSA-N 0 0 176.578 1.586 50 0 ADAARN COc1nc(C)ccc1C(N)=S 36379951 168283367 /nfs/dbraw/zinc/28/33/67/168283367.db2.gz TXVCNXZQMLBMQZ-UHFFFAOYSA-N 0 0 182.248 1.033 50 0 ADAARN COc1csc(C=O)c1OC 82400215 168283394 /nfs/dbraw/zinc/28/33/94/168283394.db2.gz FUJWFUQYKOKBBW-UHFFFAOYSA-N 0 0 172.205 1.578 50 0 ADAARN COc1n[nH]c2ccc(N)cc12 82404671 168283401 /nfs/dbraw/zinc/28/34/01/168283401.db2.gz VKRAQIYBQWNRSL-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 ADAARN COc1nc(C)cc(C)c1CO 40882792 168283480 /nfs/dbraw/zinc/28/34/80/168283480.db2.gz GUTYLNWHYDHWJI-UHFFFAOYSA-N 0 0 167.208 1.199 50 0 in-vitro ADAARN COc1cscc1OC 2572923 168283491 /nfs/dbraw/zinc/28/34/91/168283491.db2.gz ZUDCKLVMBAXBIF-UHFFFAOYSA-N 0 0 144.195 1.765 50 0 in-vitro ADAARN COc1nc(C)nc(Cl)c1C 82565148 168283563 /nfs/dbraw/zinc/28/35/63/168283563.db2.gz GSMZFJGIKRCBMN-UHFFFAOYSA-N 0 0 172.615 1.755 50 0 in-vitro ADAARN COc1nc(-c2cccc(N)c2)no1 87117315 168283613 /nfs/dbraw/zinc/28/36/13/168283613.db2.gz AXHNYLIUVZLAOE-UHFFFAOYSA-N 0 0 191.190 1.327 50 0 ADAARN COc1n[nH]cc1Br 82398566 168283620 /nfs/dbraw/zinc/28/36/20/168283620.db2.gz PUFHRMDRFZPMHL-UHFFFAOYSA-N 0 0 177.001 1.181 50 0 in-vitro ADAARN COc1nc(Cl)nc2n[nH]cc12 32142250 168283869 /nfs/dbraw/zinc/28/38/69/168283869.db2.gz IYMIVDJSVSTKCB-UHFFFAOYSA-N 0 0 184.586 1.015 50 0 ADAARN COc1nc(Cl)ccc1C=O 75561720 168283889 /nfs/dbraw/zinc/28/38/89/168283889.db2.gz AVBARORPQMEWPR-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1nc(N)cc2cccnc12 8206420 168283963 /nfs/dbraw/zinc/28/39/63/168283963.db2.gz UZHCBQNHIKDKKK-UHFFFAOYSA-N 0 0 175.191 1.221 50 0 in-vitro ADAARN COc1nc(Cl)cc(Cl)n1 2585932 168283967 /nfs/dbraw/zinc/28/39/67/168283967.db2.gz WDELVDLDINRUQF-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1nc(Cl)nc(C)c1F 79066952 168284022 /nfs/dbraw/zinc/28/40/22/168284022.db2.gz RWISDMQZKZXBIK-UHFFFAOYSA-N 0 0 176.578 1.586 50 0 in-vitro ADAARN COc1nc(F)c(F)cc1F 42784387 168284091 /nfs/dbraw/zinc/28/40/91/168284091.db2.gz MAUUGQYTCDMGIF-UHFFFAOYSA-N 0 0 163.098 1.508 50 0 in-vitro ADAARN COc1nc(Cl)nc2c1CCC2 63110834 168284095 /nfs/dbraw/zinc/28/40/95/168284095.db2.gz RUKMSXKHIXSVSQ-UHFFFAOYSA-N 0 0 184.626 1.627 50 0 ADAARN COc1nc2cc(N)ccc2[nH]1 87117041 168284104 /nfs/dbraw/zinc/28/41/04/168284104.db2.gz CKEOCMAONBGNGL-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 in-vitro ADAARN COc1nc(Cl)ccc1N 35567197 168284116 /nfs/dbraw/zinc/28/41/16/168284116.db2.gz NBYVIQCFOQQXPZ-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1nc(Cl)ncc1Cl 30677903 168284117 /nfs/dbraw/zinc/28/41/17/168284117.db2.gz FNXVYHFDDCNERP-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1nc(C=O)ccc1C 39062115 168284119 /nfs/dbraw/zinc/28/41/19/168284119.db2.gz OCSDLSHUOKPSCR-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1nc2cc(N)ccc2o1 74941934 168284137 /nfs/dbraw/zinc/28/41/37/168284137.db2.gz UWCRCZVUSNLHCZ-UHFFFAOYSA-N 0 0 164.164 1.419 50 0 in-vitro ADAARN COc1nc(N(C)C)sc1C=O 7989004 168284151 /nfs/dbraw/zinc/28/41/51/168284151.db2.gz BFWSWWYUZQFTTD-UHFFFAOYSA-N 0 0 186.236 1.030 50 0 in-vitro ADAARN COc1nc2c(cc1C)NCCC2 225393347 168284181 /nfs/dbraw/zinc/28/41/81/168284181.db2.gz WBRNGYXMCMMMAF-UHFFFAOYSA-N 0 0 178.235 1.757 50 0 ADAARN COc1nc(N)cc2ccccc12 34591319 168284547 /nfs/dbraw/zinc/28/45/47/168284547.db2.gz OUOBWPTYRNVBLQ-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1nc(Cl)nc(Cl)n1 1682031 168284649 /nfs/dbraw/zinc/28/46/49/168284649.db2.gz JKAPWXKZLYJQJJ-UHFFFAOYSA-N 0 0 179.994 1.187 50 0 ADAARN COc1nc(Cl)nc2[nH]cnc12 32299856 168284684 /nfs/dbraw/zinc/28/46/84/168284684.db2.gz MTDSMFYWSAISJR-UHFFFAOYSA-N 0 0 184.586 1.015 50 0 in-vitro ADAARN COc1nc(F)nc(F)c1Cl 34110475 168284710 /nfs/dbraw/zinc/28/47/10/168284710.db2.gz ZTHGWCOMBBTXLB-UHFFFAOYSA-N 0 0 180.541 1.417 50 0 in-vitro ADAARN COc1nc(N)c(Cl)cc1Cl 71256962 168284772 /nfs/dbraw/zinc/28/47/72/168284772.db2.gz FXKBZRQXQZCUNI-UHFFFAOYSA-N 0 0 193.033 1.979 50 0 ADAARN COc1nc(SC)nc2[nH]ccc12 5607124 168284811 /nfs/dbraw/zinc/28/48/11/168284811.db2.gz JQXZEEDISDHTRT-UHFFFAOYSA-N 0 0 195.247 1.688 50 0 in-vitro ADAARN COc1nc(Cl)ncc1C 34617811 168284839 /nfs/dbraw/zinc/28/48/39/168284839.db2.gz RCJNDDNXUYCUOY-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN COc1nc(N)ccc1Cl 44787401 168284945 /nfs/dbraw/zinc/28/49/45/168284945.db2.gz MZMVCBQUZNYTEL-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 ADAARN COc1nc(Cl)ccc1O 95761627 168284978 /nfs/dbraw/zinc/28/49/78/168284978.db2.gz UREBWPGQRNTHMW-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 ADAARN COc1nc(CO)c(C)cc1C 205916928 168285012 /nfs/dbraw/zinc/28/50/12/168285012.db2.gz OEBCBJFNSYRPHY-UHFFFAOYSA-N 0 0 167.208 1.199 50 0 in-vitro ADAARN COc1nc(Cl)c(C=O)s1 26506309 168285015 /nfs/dbraw/zinc/28/50/15/168285015.db2.gz HHDKPSRVCUZBRQ-UHFFFAOYSA-N 0 0 177.612 1.618 50 0 in-vitro ADAARN COc1nc(C=O)c(C)cc1C 238373629 168285330 /nfs/dbraw/zinc/28/53/30/168285330.db2.gz BGWDZLFOJIYEKB-UHFFFAOYSA-N 0 0 165.192 1.520 50 0 in-vitro ADAARN COc1nc(Cl)ncc1F 34080143 168285543 /nfs/dbraw/zinc/28/55/43/168285543.db2.gz HLVJKADQILYNGE-UHFFFAOYSA-N 0 0 162.551 1.278 50 0 in-vitro ADAARN COc1ncc(C)c(Cl)n1 72194601 168285707 /nfs/dbraw/zinc/28/57/07/168285707.db2.gz ZLGUMTLRWKNCCA-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN COc1ncc(F)cc1C=O 2539933 168285709 /nfs/dbraw/zinc/28/57/09/168285709.db2.gz YAGPZRLCMRMSFP-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 in-vitro ADAARN COc1ncc(F)cc1C 2539946 168285734 /nfs/dbraw/zinc/28/57/34/168285734.db2.gz WRCHFELOVFKOBX-UHFFFAOYSA-N 0 0 141.145 1.538 50 0 in-vitro ADAARN COc1ncc(O)cc1C 40546532 168285847 /nfs/dbraw/zinc/28/58/47/168285847.db2.gz AOTIDIZITOJZFB-UHFFFAOYSA-N 0 0 139.154 1.104 50 0 in-vitro ADAARN COc1ncc(C)cc1C(C)=O 39961298 168285864 /nfs/dbraw/zinc/28/58/64/168285864.db2.gz MBTAXUKIVJGYNZ-UHFFFAOYSA-N 0 0 165.192 1.601 50 0 in-vitro ADAARN COc1ncc(N)cc1Cl 71864207 168285874 /nfs/dbraw/zinc/28/58/74/168285874.db2.gz XSUGEKNUDFVPPO-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1ncc(Cl)cc1F 38536972 168285875 /nfs/dbraw/zinc/28/58/75/168285875.db2.gz URXHTRZQQSCUAD-UHFFFAOYSA-N 0 0 161.563 1.883 50 0 in-vitro ADAARN COc1ncc(Cl)nc1Cl 205631631 168285904 /nfs/dbraw/zinc/28/59/04/168285904.db2.gz MORBPWIOMXSHJF-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1ncc(OC)c(Cl)n1 66327956 168285951 /nfs/dbraw/zinc/28/59/51/168285951.db2.gz CFOZTZJHBPCPLO-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 ADAARN COc1ncc(Br)cn1 2540622 168285966 /nfs/dbraw/zinc/28/59/66/168285966.db2.gz DWVCZDMMGYIULX-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1ncc(C=O)cc1Cl 2539919 168286015 /nfs/dbraw/zinc/28/60/15/168286015.db2.gz IZBHWLYKWKYMOY-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1ncc(CO)cc1Cl 2539931 168286033 /nfs/dbraw/zinc/28/60/33/168286033.db2.gz IRKOZGUDGGFSRE-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 ADAARN COc1ncc(C)cc1C=O 39961302 168286088 /nfs/dbraw/zinc/28/60/88/168286088.db2.gz ATPJDXXYBVDAIT-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1ncc(Cl)cc1CO 66054326 168286196 /nfs/dbraw/zinc/28/61/96/168286196.db2.gz VZCJHBHRJBFNBL-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COc1ncc(Cl)cc1C=O 34091234 168286223 /nfs/dbraw/zinc/28/62/23/168286223.db2.gz RSSYYGNBUZYVAX-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1nc2ccccc2nc1OC 188271 168286249 /nfs/dbraw/zinc/28/62/49/168286249.db2.gz CRAYFGFTLBTRRS-UHFFFAOYSA-N 0 0 190.202 1.647 50 0 ADAARN COc1ncc(Cl)c(Cl)n1 75772127 168286360 /nfs/dbraw/zinc/28/63/60/168286360.db2.gz WUKCAHZEASJRLD-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 in-vitro ADAARN COc1[nH]cc(Cl)c(=O)c1OC 66054176 168286372 /nfs/dbraw/zinc/28/63/72/168286372.db2.gz OOEUNQWRQZZVGE-UHFFFAOYSA-N 0 0 189.598 1.458 50 0 in-vitro ADAARN COc1ncc(Br)s1 8614804 168286401 /nfs/dbraw/zinc/28/64/01/168286401.db2.gz BGUMXMYDARUQAH-UHFFFAOYSA-N 0 0 194.053 1.914 50 0 in-vitro ADAARN COc1ncc(C(F)(F)F)cc1O 95630958 168286411 /nfs/dbraw/zinc/28/64/11/168286411.db2.gz HLJPIVNIIUMYJV-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1ncc(O)cc1Cl 90411267 168286465 /nfs/dbraw/zinc/28/64/65/168286465.db2.gz CXSPUXIQVANWJK-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 in-vitro ADAARN COc1ncc(C=O)cc1C 39062113 168286568 /nfs/dbraw/zinc/28/65/68/168286568.db2.gz UUENRKYQSYDJLI-UHFFFAOYSA-N 0 0 151.165 1.211 50 0 in-vitro ADAARN COc1ncc(Cl)cc1O 65337576 168286572 /nfs/dbraw/zinc/28/65/72/168286572.db2.gz DWGLBGDAIHJCDX-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 in-vitro ADAARN COc1ncc(O)c2cc[nH]c12 22060333 168286660 /nfs/dbraw/zinc/28/66/60/168286660.db2.gz LKUWKIKHLJCCNZ-UHFFFAOYSA-N 0 0 164.164 1.277 50 0 in-vitro ADAARN COc1nc2ccccc2nc1C 1605013 168286693 /nfs/dbraw/zinc/28/66/93/168286693.db2.gz MGDHEFJLEXTPCT-UHFFFAOYSA-N 0 0 174.203 1.947 50 0 ADAARN COc1ncc(C(F)(F)F)cn1 34540636 168286749 /nfs/dbraw/zinc/28/67/49/168286749.db2.gz JQUJIMFLPIMCIS-UHFFFAOYSA-N 0 0 178.113 1.504 50 0 ADAARN COc1nc2ccccc2cc1CO 20468409 168286765 /nfs/dbraw/zinc/28/67/65/168286765.db2.gz ZYZUULGZQZCRCQ-UHFFFAOYSA-N 0 0 189.214 1.736 50 0 in-vitro ADAARN COc1ncc(Cl)cc1N 39135504 168286803 /nfs/dbraw/zinc/28/68/03/168286803.db2.gz YOVZLBYUUJGCEB-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1ncc(C)cc1C 87493213 168286810 /nfs/dbraw/zinc/28/68/10/168286810.db2.gz NTFJWJQUXSKZIH-UHFFFAOYSA-N 0 0 137.182 1.707 50 0 in-vitro ADAARN COc1nc2sccn2c1C=O 3888454 168286846 /nfs/dbraw/zinc/28/68/46/168286846.db2.gz BQZZVYHLXZYNIB-UHFFFAOYSA-N 0 0 182.204 1.217 50 0 in-vitro ADAARN COc1ncc(C2CC2)cc1C=O 91366419 168286881 /nfs/dbraw/zinc/28/68/81/168286881.db2.gz UGVRERRWSSSFTN-UHFFFAOYSA-N 0 0 177.203 1.780 50 0 ADAARN COc1ncc(C(C)=O)cc1Cl 95761811 168287004 /nfs/dbraw/zinc/28/70/04/168287004.db2.gz IJYFRRQXGDJYDC-UHFFFAOYSA-N 0 0 185.610 1.946 50 0 in-vitro ADAARN COc1ncc(C=O)cc1F 15684385 168287083 /nfs/dbraw/zinc/28/70/83/168287083.db2.gz BKATVSAQJLGKJC-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 ADAARN COc1ncc(F)c(Cl)n1 74942156 168287092 /nfs/dbraw/zinc/28/70/92/168287092.db2.gz SGXQCZHNMNMMEG-UHFFFAOYSA-N 0 0 162.551 1.278 50 0 in-vitro ADAARN COc1ncc(Cl)c(OC)n1 34261071 168287096 /nfs/dbraw/zinc/28/70/96/168287096.db2.gz NEAICPKWHCRGIM-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 in-vitro ADAARN COc1ncc(N)cc1C(F)(F)F 90555791 168287186 /nfs/dbraw/zinc/28/71/86/168287186.db2.gz AHFNQSHZCUHVFS-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1nc2ccccc2cc1O 149317216 168287207 /nfs/dbraw/zinc/28/72/07/168287207.db2.gz QXDRMJDYUSTKQT-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN COc1ncc(Cl)cn1 4228197 168287230 /nfs/dbraw/zinc/28/72/30/168287230.db2.gz GJNGJHZIOYFEOP-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1ncc(C)nc1C 14448311 168287245 /nfs/dbraw/zinc/28/72/45/168287245.db2.gz BXKLSVWRSUPMBO-UHFFFAOYSA-N 0 0 138.170 1.102 50 0 endogenous,in-man ADAARN COc1ncc(F)cc1F 38528617 168287279 /nfs/dbraw/zinc/28/72/79/168287279.db2.gz MEYHCABYUQUSKK-UHFFFAOYSA-N 0 0 145.108 1.368 50 0 in-vitro ADAARN COc1ncc(C)cc1O 95201961 168287288 /nfs/dbraw/zinc/28/72/88/168287288.db2.gz JRDKEJRENRFMIP-UHFFFAOYSA-N 0 0 139.154 1.104 50 0 in-vitro ADAARN COc1nccc(Cl)c1C=O 40449738 168287351 /nfs/dbraw/zinc/28/73/51/168287351.db2.gz FURZPPOFSODEOQ-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 in-vitro ADAARN COc1nccc2c1ccn2C 98213564 168287388 /nfs/dbraw/zinc/28/73/88/168287388.db2.gz JLZVGBFCHKXXDU-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 ADAARN COc1ncccc1[C@@H](C)O 34215845 168287398 /nfs/dbraw/zinc/28/73/98/168287398.db2.gz VLIFVHCCBIVTPB-ZCFIWIBFSA-N 0 0 153.181 1.144 50 0 ADAARN COc1nccc2ccc(N)cc12 95628741 168287411 /nfs/dbraw/zinc/28/74/11/168287411.db2.gz BPOVWGNHGXTZQY-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN COc1ncnc(Cl)c1OC 96373508 168287470 /nfs/dbraw/zinc/28/74/70/168287470.db2.gz DKBXBJYGZWSILU-UHFFFAOYSA-N 0 0 174.587 1.147 50 0 ADAARN COc1ncccc1Cl 2384077 168287474 /nfs/dbraw/zinc/28/74/74/168287474.db2.gz MSICGKUDCSUMJZ-UHFFFAOYSA-N 0 0 143.573 1.744 50 0 in-vitro ADAARN COc1nccc2cc(N)ccc12 95628737 168287492 /nfs/dbraw/zinc/28/74/92/168287492.db2.gz IRVZMXJKUUYKDG-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1nccc(Br)n1 36533197 168287647 /nfs/dbraw/zinc/28/76/47/168287647.db2.gz PVSARKGLAVSMNA-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1ncccc1C(=O)NC(C)C 32755001 168287675 /nfs/dbraw/zinc/28/76/75/168287675.db2.gz QHBXYIUIBRRQCW-UHFFFAOYSA-N 0 0 194.234 1.228 50 0 ADAARN COc1ncnc(Cl)c1Cl 299889408 168287684 /nfs/dbraw/zinc/28/76/84/168287684.db2.gz IVUVTADPEPLFAF-UHFFFAOYSA-N 0 0 179.006 1.792 50 0 ADAARN COc1nccc(N2CCCC2)n1 95495563 168287712 /nfs/dbraw/zinc/28/77/12/168287712.db2.gz QZOCIEHHRHSMFP-UHFFFAOYSA-N 0 0 179.223 1.085 50 0 ADAARN COc1nccc2cc[nH]c12 16123727 168287771 /nfs/dbraw/zinc/28/77/71/168287771.db2.gz RHEGHTSBMVYYAM-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1nccc2[nH]ccc12 14985698 168287804 /nfs/dbraw/zinc/28/78/04/168287804.db2.gz LNIKWYIVQUDQTM-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN COc1nccc(C=O)c1F 95761894 168287832 /nfs/dbraw/zinc/28/78/32/168287832.db2.gz YAFXEDYKZABDAC-UHFFFAOYSA-N 0 0 155.128 1.042 50 0 ADAARN COc1nccc(Cl)c1OC 214903022 168287840 /nfs/dbraw/zinc/28/78/40/168287840.db2.gz WNYHSUPTUIRHMC-UHFFFAOYSA-N 0 0 173.599 1.752 50 0 ADAARN COc1nccc(Cl)n1 8614803 168287980 /nfs/dbraw/zinc/28/79/80/168287980.db2.gz XCAMEGPUILTZSU-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1nccnc1Cl 2583965 168288017 /nfs/dbraw/zinc/28/80/17/168288017.db2.gz PUMFABSDZOUISK-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 in-vitro ADAARN COc1ncnc2ccc(O)cc12 35287388 168288072 /nfs/dbraw/zinc/28/80/72/168288072.db2.gz DSMQNKXNAWMIFL-UHFFFAOYSA-N 0 0 176.175 1.344 50 0 in-vitro ADAARN COc1nccc(N)c1Cl 40566687 168288185 /nfs/dbraw/zinc/28/81/85/168288185.db2.gz QYPDHIZVPNIDEZ-UHFFFAOYSA-N 0 0 158.588 1.326 50 0 in-vitro ADAARN COc1ncccc1NC(=O)C1CC1 48303426 168288196 /nfs/dbraw/zinc/28/81/96/168288196.db2.gz OQPIQJRLMZWULB-UHFFFAOYSA-N 0 0 192.218 1.439 50 0 ADAARN COc1ncccc1F 2383953 168288198 /nfs/dbraw/zinc/28/81/98/168288198.db2.gz VOXFISDIRIAWCW-UHFFFAOYSA-N 0 0 127.118 1.229 50 0 in-vitro ADAARN COc1nccc2c(Cl)ncnc12 72319674 168288231 /nfs/dbraw/zinc/28/82/31/168288231.db2.gz OXNFDWDEWXFKLG-UHFFFAOYSA-N 0 0 195.609 1.687 50 0 ADAARN COc1nccs1 2381581 168288263 /nfs/dbraw/zinc/28/82/63/168288263.db2.gz MJJRDTKNLLMJDJ-UHFFFAOYSA-N 0 0 115.157 1.152 50 0 in-vitro ADAARN COc1ncccc1C(C)=O 34346885 168288268 /nfs/dbraw/zinc/28/82/68/168288268.db2.gz JOYKURWXKUIHDB-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN COc1ncccc1C 21985008 168288274 /nfs/dbraw/zinc/28/82/74/168288274.db2.gz DVGNYVVFWIWKON-UHFFFAOYSA-N 0 0 123.155 1.399 50 0 ADAARN COc1ncc2sccc2n1 91692062 168288286 /nfs/dbraw/zinc/28/82/86/168288286.db2.gz CXFQJYUKGOJMJI-UHFFFAOYSA-N 0 0 166.205 1.700 50 0 ADAARN COc1ncccc1NC(=O)C(C)C 48355735 168288408 /nfs/dbraw/zinc/28/84/08/168288408.db2.gz DTGDOMWRKPKCEL-UHFFFAOYSA-N 0 0 194.234 1.685 50 0 ADAARN COc1ncccc1[C@H](C)O 34215844 168288467 /nfs/dbraw/zinc/28/84/67/168288467.db2.gz VLIFVHCCBIVTPB-LURJTMIESA-N 0 0 153.181 1.144 50 0 ADAARN COc1nccnc1C(C)C 156526 168288489 /nfs/dbraw/zinc/28/84/89/168288489.db2.gz NTOPKICPEQUPPH-UHFFFAOYSA-N 0 0 152.197 1.609 50 0 endogenous,in-man ADAARN COc1ncccc1-c1cc(N)n[nH]1 61444803 168288505 /nfs/dbraw/zinc/28/85/05/168288505.db2.gz UZQNAYPMANIHBU-UHFFFAOYSA-N 0 0 190.206 1.063 50 0 ADAARN COc1[nH]ccc(=O)c1Cl 95616377 168288550 /nfs/dbraw/zinc/28/85/50/168288550.db2.gz USYOZWKDSGMJJV-UHFFFAOYSA-N 0 0 159.572 1.449 50 0 ADAARN COc1nccc2ccoc12 39038182 168288562 /nfs/dbraw/zinc/28/85/62/168288562.db2.gz DVILKHNLGIDKHW-UHFFFAOYSA-N 0 0 149.149 1.836 50 0 ADAARN COc1nccc2c(N)cccc12 95628736 168288717 /nfs/dbraw/zinc/28/87/17/168288717.db2.gz WMABIBWLZLPHKF-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 in-vitro ADAARN COc1nccc2cnn(C(C)=O)c12 45067960 168288785 /nfs/dbraw/zinc/28/87/85/168288785.db2.gz JRIVZMPHOYYQPF-UHFFFAOYSA-N 0 0 191.190 1.100 50 0 ADAARN COc1ncccc1Br 12359385 168288976 /nfs/dbraw/zinc/28/89/76/168288976.db2.gz PORGLLGXCAQORO-UHFFFAOYSA-N 0 0 188.024 1.853 50 0 in-vitro ADAARN COc1ncccc1C(OC)OC 4352673 168288979 /nfs/dbraw/zinc/28/89/79/168288979.db2.gz BOVYWQYCFFODBK-UHFFFAOYSA-N 0 0 183.207 1.382 50 0 in-vitro ADAARN COc1nccc2occc12 80442820 168288996 /nfs/dbraw/zinc/28/89/96/168288996.db2.gz MKUHDLOQBAIPBH-UHFFFAOYSA-N 0 0 149.149 1.836 50 0 ADAARN COc1nccnc1Br 40448738 168289041 /nfs/dbraw/zinc/28/90/41/168289041.db2.gz XOTABKNMXIIQMF-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1nccnc1CC(C)C 156517 168289066 /nfs/dbraw/zinc/28/90/66/168289066.db2.gz UXFSPRAGHGMRSQ-UHFFFAOYSA-N 0 0 166.224 1.684 50 0 endogenous,in-man ADAARN COc1nccc2c1[nH]c(=S)n2C 5927056 168289080 /nfs/dbraw/zinc/28/90/80/168289080.db2.gz RNNRVCDTQORTKP-UHFFFAOYSA-N 0 0 195.247 1.639 50 0 ADAARN COc1ncnc(Cl)c1C 82565145 168289083 /nfs/dbraw/zinc/28/90/83/168289083.db2.gz QJLIOQJTHRFATQ-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN COc1nccc(C(F)(F)F)n1 34454634 168289086 /nfs/dbraw/zinc/28/90/86/168289086.db2.gz WBZFBQWEWQWZFA-UHFFFAOYSA-N 0 0 178.113 1.504 50 0 ADAARN CP(C)(=O)c1ccccc1N 85221472 168289247 /nfs/dbraw/zinc/28/92/47/168289247.db2.gz DHHGHQKIKXKQGJ-UHFFFAOYSA-N 0 0 169.164 1.517 50 0 in-vitro ADAARN COc1ncncc1Br 39194342 168289292 /nfs/dbraw/zinc/28/92/92/168289292.db2.gz GGTJMKOJYGIIKR-UHFFFAOYSA-N 0 0 189.012 1.248 50 0 in-vitro ADAARN COc1nnc(C)c2ccccc12 1225869 168289430 /nfs/dbraw/zinc/28/94/30/168289430.db2.gz TVNKLDYBWGRVJK-UHFFFAOYSA-N 0 0 174.203 1.947 50 0 ADAARN CP(C)(C)=O 1845838 168289616 /nfs/dbraw/zinc/28/96/16/168289616.db2.gz LRMLWYXJORUTBG-UHFFFAOYSA-N 0 0 92.078 1.239 50 0 ADAARN COn1cnnc1-c1ccccc1 4296002 168289879 /nfs/dbraw/zinc/28/98/79/168289879.db2.gz HATOUQBOQVBBJK-UHFFFAOYSA-N 0 0 175.191 1.004 50 0 ADAARN COc1nn(C(C)C)cc1N 72339733 168290042 /nfs/dbraw/zinc/29/00/42/168290042.db2.gz OUZMXGKGLFQIBO-UHFFFAOYSA-N 0 0 155.201 1.055 50 0 ADAARN COc1nnc(C(C)C)s1 39140535 168290155 /nfs/dbraw/zinc/29/01/55/168290155.db2.gz SDACDLAPHSQAQD-UHFFFAOYSA-N 0 0 158.226 1.670 50 0 in-vitro ADAARN COc1sccc1N 59452488 168290243 /nfs/dbraw/zinc/29/02/43/168290243.db2.gz RYMCKBUEFSTFOL-UHFFFAOYSA-N 0 0 129.184 1.339 50 0 ADAARN CP(C)(=O)c1ccccc1 2015860 168290254 /nfs/dbraw/zinc/29/02/54/168290254.db2.gz IPZJMMRIOCINCK-UHFFFAOYSA-N 0 0 154.149 1.935 50 0 ADAARN COc1nsc2ccc(N)cc12 4708205 168290508 /nfs/dbraw/zinc/29/05/08/168290508.db2.gz WQUWYGUELXRTCC-UHFFFAOYSA-N 0 0 180.232 1.887 50 0 ADAARN COc1nscc1Br 39219978 168290547 /nfs/dbraw/zinc/29/05/47/168290547.db2.gz LIGXHXQPMKMLHW-UHFFFAOYSA-N 0 0 194.053 1.914 50 0 in-vitro ADAARN COc1nn(CC(F)(F)F)cc1N 20348916 168290558 /nfs/dbraw/zinc/29/05/58/168290558.db2.gz YQAGKQDSROCYTM-UHFFFAOYSA-N 0 0 195.144 1.036 50 0 ADAARN COc1nnc(OC)c2ccccc12 53157 168290589 /nfs/dbraw/zinc/29/05/89/168290589.db2.gz XHZOHQFFKAOCSU-UHFFFAOYSA-N 0 0 190.202 1.647 50 0 ADAARN COc1noc(C)c1C 5378459 168290642 /nfs/dbraw/zinc/29/06/42/168290642.db2.gz SBCWDCREVVZPHB-UHFFFAOYSA-N 0 0 127.143 1.300 50 0 ADAARN COc1ncncc1Cl 39052606 168290762 /nfs/dbraw/zinc/29/07/62/168290762.db2.gz XNNJRXKCQCFXLP-UHFFFAOYSA-N 0 0 144.561 1.139 50 0 ADAARN COc1sccc1C=O 75528608 168290766 /nfs/dbraw/zinc/29/07/66/168290766.db2.gz UIUKIKLGNRUZJK-UHFFFAOYSA-N 0 0 142.179 1.569 50 0 in-vitro ADAARN COc1nnc(Cl)cc1C 38220342 168290795 /nfs/dbraw/zinc/29/07/95/168290795.db2.gz PIFMVHDPLKHDRE-UHFFFAOYSA-N 0 0 158.588 1.447 50 0 ADAARN CS(=O)(=O)Cc1ccccc1F 4290588 168291391 /nfs/dbraw/zinc/29/13/91/168291391.db2.gz MHDGOXPEXQDBPW-UHFFFAOYSA-N 0 0 188.223 1.370 50 0 ADAARN CS(=O)(=O)Cc1ccc(C=O)cc1 95931503 168291894 /nfs/dbraw/zinc/29/18/94/168291894.db2.gz RUZRGRDECVOHGI-UHFFFAOYSA-N 0 0 198.243 1.044 50 0 ADAARN CS(=O)(=O)N1CCCCCCC1 5721276 168291988 /nfs/dbraw/zinc/29/19/88/168291988.db2.gz XTZZGFILZSGPGR-UHFFFAOYSA-N 0 0 191.296 1.212 50 0 ADAARN CS(=O)(=O)Cc1cccc(F)c1 4290587 168292342 /nfs/dbraw/zinc/29/23/42/168292342.db2.gz BWJMWCGPPGYHRZ-UHFFFAOYSA-N 0 0 188.223 1.370 50 0 ADAARN CS(=O)(=O)Cc1ccccc1 281115 168292511 /nfs/dbraw/zinc/29/25/11/168292511.db2.gz BEARMXYKACECDH-UHFFFAOYSA-N 0 0 170.233 1.231 50 0 ADAARN CS(=O)(=O)Cc1ccc(F)cc1 4290589 168292631 /nfs/dbraw/zinc/29/26/31/168292631.db2.gz XSOMETQWJVCDNN-UHFFFAOYSA-N 0 0 188.223 1.370 50 0 ADAARN CS(=O)(=O)/C=C/c1ccccc1 399385 168292753 /nfs/dbraw/zinc/29/27/53/168292753.db2.gz RJQJJDKSNFBCFC-BQYQJAHWSA-N 0 0 182.244 1.702 50 0 ADAARN CS(=O)(=O)NC1CCCCCC1 4616728 168292799 /nfs/dbraw/zinc/29/27/99/168292799.db2.gz GYRMBBYSSLFZPE-UHFFFAOYSA-N 0 0 191.296 1.258 50 0 ADAARN CS(=O)(=O)Nc1cccc(F)c1 255572 168292826 /nfs/dbraw/zinc/29/28/26/168292826.db2.gz LWTWWFPWXXFJTA-UHFFFAOYSA-N 0 0 189.211 1.197 50 0 ADAARN CS(=O)(=O)NCC1CCCCC1 13948941 168293044 /nfs/dbraw/zinc/29/30/44/168293044.db2.gz LACYKGCWGLGUQE-UHFFFAOYSA-N 0 0 191.296 1.116 50 0 ADAARN CS(=O)(=O)Nc1ccccc1F 29491 168293524 /nfs/dbraw/zinc/29/35/24/168293524.db2.gz DJLCKPRURZWUOU-UHFFFAOYSA-N 0 0 189.211 1.197 50 0 in-vitro ADAARN CS(=O)(=O)Oc1ccc(F)cc1 28051528 168293741 /nfs/dbraw/zinc/29/37/41/168293741.db2.gz KERGNBBIBYFCRB-UHFFFAOYSA-N 0 0 190.195 1.164 50 0 in-vitro ADAARN CS(=O)(=O)Nc1ccc(F)cc1 258362 168293854 /nfs/dbraw/zinc/29/38/54/168293854.db2.gz XNOJVNHEDQHEQY-UHFFFAOYSA-N 0 0 189.211 1.197 50 0 ADAARN CS(=O)(=O)Nc1ccccc1 332637 168293860 /nfs/dbraw/zinc/29/38/60/168293860.db2.gz LBTPIFQNEKOAIM-UHFFFAOYSA-N 0 0 171.221 1.058 50 0 in-vitro ADAARN CS(=O)(=O)N1CCc2ccccc21 122792 168293935 /nfs/dbraw/zinc/29/39/35/168293935.db2.gz UTGYXFSLMMMLAZ-UHFFFAOYSA-N 0 0 197.259 1.009 50 0 ADAARN CS(=O)(=O)Oc1ccccc1 1764631 168294145 /nfs/dbraw/zinc/29/41/45/168294145.db2.gz WXVUCMFEGJUVTN-UHFFFAOYSA-N 0 0 172.205 1.025 50 0 in-vitro ADAARN CS(=O)(=O)c1cc(F)ccc1F 1529123 168294503 /nfs/dbraw/zinc/29/45/03/168294503.db2.gz PDBSFQYRKCUYMB-UHFFFAOYSA-N 0 0 192.186 1.368 50 0 in-vitro ADAARN CS(=O)(=O)c1ccccc1F 2243135 168294537 /nfs/dbraw/zinc/29/45/37/168294537.db2.gz DRQGZMZPKOYPKW-UHFFFAOYSA-N 0 0 174.196 1.229 50 0 in-vitro ADAARN CS(=O)(=O)c1cccc2c1NCC2 95883657 168294554 /nfs/dbraw/zinc/29/45/54/168294554.db2.gz TVXXYUQVEMZXOW-UHFFFAOYSA-N 0 0 197.259 1.058 50 0 ADAARN CS(=O)(=O)c1ccc(Cl)s1 88613611 168294623 /nfs/dbraw/zinc/29/46/23/168294623.db2.gz QDAMGAJPTWMCGN-UHFFFAOYSA-N 0 0 196.680 1.805 50 0 ADAARN CS(=O)(=O)c1cccc(Cl)n1 39498 168294662 /nfs/dbraw/zinc/29/46/62/168294662.db2.gz LEFPANUISJDYMO-UHFFFAOYSA-N 0 0 191.639 1.139 50 0 ADAARN CS(=O)(=O)c1ccc2c(c1)CCN2 154298 168294678 /nfs/dbraw/zinc/29/46/78/168294678.db2.gz OFYOHQMIBTVTKY-UHFFFAOYSA-N 0 0 197.259 1.058 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc(Cl)nc1 95829368 168295011 /nfs/dbraw/zinc/29/50/11/168295011.db2.gz QGZFEPYQSVATSQ-UHFFFAOYSA-N 0 0 191.639 1.139 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc(F)cc1 406916 168295038 /nfs/dbraw/zinc/29/50/38/168295038.db2.gz DPJHZJGAGIWXTD-UHFFFAOYSA-N 0 0 174.196 1.229 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc2[nH]ccc2c1 88189777 168295086 /nfs/dbraw/zinc/29/50/86/168295086.db2.gz MEUDJQUMQJEWMB-UHFFFAOYSA-N 0 0 195.243 1.571 50 0 ADAARN CS(=O)(=O)c1c[nH]c2ccccc12 97053797 168295166 /nfs/dbraw/zinc/29/51/66/168295166.db2.gz LURCQPDCRKARFF-UHFFFAOYSA-N 0 0 195.243 1.571 50 0 in-vitro ADAARN CS(=O)(=O)c1cccc(F)c1 44563618 168295204 /nfs/dbraw/zinc/29/52/04/168295204.db2.gz JTKXOVHBLURUOP-UHFFFAOYSA-N 0 0 174.196 1.229 50 0 in-vitro ADAARN CS(=O)(=O)c1ccccc1 165307 168295260 /nfs/dbraw/zinc/29/52/60/168295260.db2.gz JCDWETOKTFWTHA-UHFFFAOYSA-N 0 0 156.206 1.090 50 0 in-vitro ADAARN CS(=O)(=O)c1cccnc1Cl 39240343 168295273 /nfs/dbraw/zinc/29/52/73/168295273.db2.gz KRGYYSGWNZRJPY-UHFFFAOYSA-N 0 0 191.639 1.139 50 0 in-vitro ADAARN CS(=O)(=O)c1ccccc1Cl 1509330 168295329 /nfs/dbraw/zinc/29/53/29/168295329.db2.gz NXARIPVZOXXAAG-UHFFFAOYSA-N 0 0 190.651 1.744 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc(Cl)cc1 75300 168295476 /nfs/dbraw/zinc/29/54/76/168295476.db2.gz LMCOQDVJBWVNNI-UHFFFAOYSA-N 0 0 190.651 1.744 50 0 ADAARN CS(=O)(=O)c1ccc(F)c(F)c1 154124 168295558 /nfs/dbraw/zinc/29/55/58/168295558.db2.gz WMBJGJXMKCOHGG-UHFFFAOYSA-N 0 0 192.186 1.368 50 0 in-vitro ADAARN CS(=O)(=O)c1cccs1 95664 168295643 /nfs/dbraw/zinc/29/56/43/168295643.db2.gz BNYLGFINMVZZGA-UHFFFAOYSA-N 0 0 162.235 1.152 50 0 in-vitro ADAARN CS(=O)(=O)c1cc(F)cc(F)c1 38536929 168295686 /nfs/dbraw/zinc/29/56/86/168295686.db2.gz FEVDSYDQNXTMPT-UHFFFAOYSA-N 0 0 192.186 1.368 50 0 in-vitro ADAARN CS(=O)(=O)c1cccc(Cl)c1 1504593 168295689 /nfs/dbraw/zinc/29/56/89/168295689.db2.gz BWPZAUWSFKCBNG-UHFFFAOYSA-N 0 0 190.651 1.744 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc(F)cc1F 2511105 168295739 /nfs/dbraw/zinc/29/57/39/168295739.db2.gz QERFJRMBVQTJAP-UHFFFAOYSA-N 0 0 192.186 1.368 50 0 in-vitro ADAARN CS(=O)(=O)c1ccsc1 149803 168295748 /nfs/dbraw/zinc/29/57/48/168295748.db2.gz PWBIAEVWEMNPLY-UHFFFAOYSA-N 0 0 162.235 1.152 50 0 ADAARN CS(=O)(=O)c1ccc2c(c1)NCC2 89157488 168295869 /nfs/dbraw/zinc/29/58/69/168295869.db2.gz YVPTVSOHKTZRBW-UHFFFAOYSA-N 0 0 197.259 1.058 50 0 in-vitro ADAARN CS(=O)(=O)c1ccc2cc[nH]c2c1 154133 168295952 /nfs/dbraw/zinc/29/59/52/168295952.db2.gz CGPAQJHSHAIUQG-UHFFFAOYSA-N 0 0 195.243 1.571 50 0 in-vitro ADAARN CSC(=O)c1ccco1 1850674 168296307 /nfs/dbraw/zinc/29/63/07/168296307.db2.gz ISKUAGFDTRLBHG-UHFFFAOYSA-N 0 0 142.179 1.783 50 0 endogenous,in-man ADAARN CSC1=NC(=O)Cc2ccccc21 4759876 168296372 /nfs/dbraw/zinc/29/63/72/168296372.db2.gz KINUNYDFNZRESH-UHFFFAOYSA-N 0 0 191.255 1.879 50 0 ADAARN CSC(=S)SC 2038699 168296527 /nfs/dbraw/zinc/29/65/27/168296527.db2.gz IQWMXKTYXNMSLC-UHFFFAOYSA-N 0 0 138.282 1.997 50 0 ADAARN CSC(C)C 2039466 168296529 /nfs/dbraw/zinc/29/65/29/168296529.db2.gz ROSSIHMZZJOVOU-UHFFFAOYSA-N 0 0 90.191 1.758 50 0 endogenous,in-man ADAARN CSC(=S)n1ccnc1 34621807 168296754 /nfs/dbraw/zinc/29/67/54/168296754.db2.gz ZSKBYJIWBCCFMF-UHFFFAOYSA-N 0 0 158.251 1.379 50 0 ADAARN CSC(=S)N(C)C 1671797 168296787 /nfs/dbraw/zinc/29/67/87/168296787.db2.gz NBBZMDUHKWRYSZ-UHFFFAOYSA-N 0 0 135.257 1.196 50 0 ADAARN CSC1=NC(C)(C)NC1(C)C 96027746 168296858 /nfs/dbraw/zinc/29/68/58/168296858.db2.gz WZYXJROTTPLYJN-UHFFFAOYSA-N 0 0 172.297 1.866 50 0 ADAARN CSC1=NCCSC1 39245053 168296937 /nfs/dbraw/zinc/29/69/37/168296937.db2.gz STAFPBSYZHFMOB-UHFFFAOYSA-N 0 0 147.268 1.495 50 0 ADAARN CSC1(CO)CCC1 216715258 168296971 /nfs/dbraw/zinc/29/69/71/168296971.db2.gz LUFYBOHKOILFNG-UHFFFAOYSA-N 0 0 132.228 1.264 50 0 in-vitro ADAARN CSC(=O)c1ccccn1 8844854 168297021 /nfs/dbraw/zinc/29/70/21/168297021.db2.gz ZIBQDIZTRNYSLI-UHFFFAOYSA-N 0 0 153.206 1.585 50 0 ADAARN CSC(C)=S 5167654 168297069 /nfs/dbraw/zinc/29/70/69/168297069.db2.gz PFWSEYMNCOMKDX-UHFFFAOYSA-N 0 0 106.215 1.697 50 0 in-vitro ADAARN CSC(C)(C)CO 39256278 168297087 /nfs/dbraw/zinc/29/70/87/168297087.db2.gz WABFZEAMBRXWED-UHFFFAOYSA-N 0 0 120.217 1.120 50 0 in-vitro ADAARN CSC(=O)c1cscn1 12471791 168297121 /nfs/dbraw/zinc/29/71/21/168297121.db2.gz JCDANFLSZQWXJF-UHFFFAOYSA-N 0 0 159.235 1.646 50 0 in-vitro ADAARN CSC(=N)c1ccncc1 35604925 168297137 /nfs/dbraw/zinc/29/71/37/168297137.db2.gz UDAMIGSWDAAIOA-UHFFFAOYSA-N 0 0 152.222 1.770 50 0 ADAARN CSC(N)=NC(=O)OC(C)(C)C 39091111 168297175 /nfs/dbraw/zinc/29/71/75/168297175.db2.gz QNNVPHNPWRBCKH-UHFFFAOYSA-N 0 0 190.268 1.809 50 0 in-vitro ADAARN CSC(=N)c1ccccn1 35604921 168297204 /nfs/dbraw/zinc/29/72/04/168297204.db2.gz LLIHUTLOLFWKCW-UHFFFAOYSA-N 0 0 152.222 1.770 50 0 ADAARN CSC(=O)NC(C)(C)CC(C)=O 2262078 168297229 /nfs/dbraw/zinc/29/72/29/168297229.db2.gz DSUNRKNADZUXTP-UHFFFAOYSA-N 0 0 189.280 1.817 50 0 ADAARN CSC(=O)SC 1757801 168297469 /nfs/dbraw/zinc/29/74/69/168297469.db2.gz IUXMJLLWUTWQFX-UHFFFAOYSA-N 0 0 122.214 1.832 50 0 ADAARN CSC1=NCCS1 4276728 168297546 /nfs/dbraw/zinc/29/75/46/168297546.db2.gz QFGRBBWYHIYNIB-UHFFFAOYSA-N 0 0 133.241 1.452 50 0 ADAARN CSC(=N)c1cccnc1 35604923 168297647 /nfs/dbraw/zinc/29/76/47/168297647.db2.gz NJSKQJQQIAFDHU-UHFFFAOYSA-N 0 0 152.222 1.770 50 0 ADAARN CSC1=NCCCS1 4284607 168297784 /nfs/dbraw/zinc/29/77/84/168297784.db2.gz FLLBHYISJYFGJV-UHFFFAOYSA-N 0 0 147.268 1.842 50 0 ADAARN CSCC(=O)N1CCC[C@H](C)C1 33023511 168297939 /nfs/dbraw/zinc/29/79/39/168297939.db2.gz PLIUPJLLBPBTLL-QMMMGPOBSA-N 0 0 187.308 1.608 50 0 ADAARN CSCC(=O)Nc1ccc(O)cc1 13983147 168298017 /nfs/dbraw/zinc/29/80/17/168298017.db2.gz SEVNIYSZEGCSPN-UHFFFAOYSA-N 0 0 197.259 1.694 50 0 in-vitro ADAARN CSCC(=O)NC1CCCC1 33028065 168298107 /nfs/dbraw/zinc/29/81/07/168298107.db2.gz ZDBKXAQXAZCKLL-UHFFFAOYSA-N 0 0 173.281 1.408 50 0 ADAARN CSCC(=O)N1CCCCCC1 33018908 168298113 /nfs/dbraw/zinc/29/81/13/168298113.db2.gz ZANQCZWWTUZPRQ-UHFFFAOYSA-N 0 0 187.308 1.752 50 0 ADAARN CSCC(=O)N(C)C1CCCC1 32903551 168298161 /nfs/dbraw/zinc/29/81/61/168298161.db2.gz VSDKKBIIEVEHAW-UHFFFAOYSA-N 0 0 187.308 1.750 50 0 ADAARN CSCC(=O)NCc1ccccc1 58264290 168298262 /nfs/dbraw/zinc/29/82/62/168298262.db2.gz RUSPTWHBMUCQHX-UHFFFAOYSA-N 0 0 195.287 1.666 50 0 ADAARN CSCC(=O)Nc1ccccc1 3163444 168298304 /nfs/dbraw/zinc/29/83/04/168298304.db2.gz ZOZXIIILCSOYAC-UHFFFAOYSA-N 0 0 181.260 1.988 50 0 ADAARN CSCC(C(C)=O)C(C)=O 159539 168298389 /nfs/dbraw/zinc/29/83/89/168298389.db2.gz SYNOVGSBLUVTDT-UHFFFAOYSA-N 0 0 160.238 1.144 50 0 ADAARN CSCC(O)CSC 159497 168298462 /nfs/dbraw/zinc/29/84/62/168298462.db2.gz BTQNSLFPJKRBQK-UHFFFAOYSA-N 0 0 152.284 1.073 50 0 ADAARN CSCC(=O)N1CCC[C@@H](C)C1 33023509 168298872 /nfs/dbraw/zinc/29/88/72/168298872.db2.gz PLIUPJLLBPBTLL-MRVPVSSYSA-N 0 0 187.308 1.608 50 0 ADAARN CSCC(=O)NC1CCCCC1 58245247 168298902 /nfs/dbraw/zinc/29/89/02/168298902.db2.gz LVWQSKJEEGBWQB-UHFFFAOYSA-N 0 0 187.308 1.798 50 0 ADAARN CSCC(C)(C)O 38063918 168299009 /nfs/dbraw/zinc/29/90/09/168299009.db2.gz YHWSHQASSGLLOA-UHFFFAOYSA-N 0 0 120.217 1.120 50 0 ADAARN CSCC(=O)NCc1ccco1 41363823 168299093 /nfs/dbraw/zinc/29/90/93/168299093.db2.gz KJMYXAGLQJGWQO-UHFFFAOYSA-N 0 0 185.248 1.259 50 0 ADAARN CSCCC(=O)N1CCCC1 70222902 168299153 /nfs/dbraw/zinc/29/91/53/168299153.db2.gz SOBQOXOPEQLDIT-UHFFFAOYSA-N 0 0 173.281 1.362 50 0 ADAARN CSCC(=O)N1CCC(C)CC1 33028267 168299190 /nfs/dbraw/zinc/29/91/90/168299190.db2.gz QQGZOUWVBUETGG-UHFFFAOYSA-N 0 0 187.308 1.608 50 0 ADAARN CSCC(=O)Nc1cccnc1 48355676 168299240 /nfs/dbraw/zinc/29/92/40/168299240.db2.gz NVDAGUBKLHGYHE-UHFFFAOYSA-N 0 0 182.248 1.383 50 0 ADAARN CSCC(=O)NCc1cccnc1 48343755 168299316 /nfs/dbraw/zinc/29/93/16/168299316.db2.gz SPNQKVOHTXSPQJ-UHFFFAOYSA-N 0 0 196.275 1.061 50 0 ADAARN CSCCNC(=O)OC(C)(C)C 6692955 168299898 /nfs/dbraw/zinc/29/98/98/168299898.db2.gz WOTZPSAMFDSYKM-UHFFFAOYSA-N 0 0 191.296 1.874 50 0 in-vitro ADAARN CSCCCCCCO 2168418 168300022 /nfs/dbraw/zinc/30/00/22/168300022.db2.gz QOBFSKOEYUPRCG-UHFFFAOYSA-N 0 0 148.271 1.902 50 0 ADAARN CSCCCCO 2242704 168300707 /nfs/dbraw/zinc/30/07/07/168300707.db2.gz JNTVUHZXIJFHAU-UHFFFAOYSA-N 0 0 120.217 1.122 50 0 endogenous,in-man ADAARN CSCCCCCO 39194760 168300837 /nfs/dbraw/zinc/30/08/37/168300837.db2.gz ZTCHYZLZZVVQLA-UHFFFAOYSA-N 0 0 134.244 1.512 50 0 in-vitro ADAARN CSCCC[NH+]1CCOCC1 19642311 168301578 /nfs/dbraw/zinc/30/15/78/168301578.db2.gz ODWGKWSTUATCOV-UHFFFAOYSA-N 0 0 175.297 1.072 50 0 ADAARN CSCCc1ccccn1 13283274 168302010 /nfs/dbraw/zinc/30/20/10/168302010.db2.gz JNGRYGVAABZSGA-UHFFFAOYSA-N 0 0 153.250 1.987 50 0 ADAARN CSCCc1ccncc1 4704456 168302541 /nfs/dbraw/zinc/30/25/41/168302541.db2.gz GYTOAHURFFSZJP-UHFFFAOYSA-N 0 0 153.250 1.987 50 0 ADAARN CSCC[C@H](N)c1nc(C)no1 20022570 168302778 /nfs/dbraw/zinc/30/27/78/168302778.db2.gz XUOCWYAFVAJIBZ-LURJTMIESA-N 0 0 187.268 1.131 50 0 ADAARN CSCC[C@@H](N)c1nc(C)no1 20022567 168302947 /nfs/dbraw/zinc/30/29/47/168302947.db2.gz XUOCWYAFVAJIBZ-ZCFIWIBFSA-N 0 0 187.268 1.131 50 0 ADAARN CSCSC 1621620 168303576 /nfs/dbraw/zinc/30/35/76/168303576.db2.gz LOCDPORVFVOGCR-UHFFFAOYSA-N 0 0 108.231 1.670 50 0 endogenous,in-man ADAARN CSCC[C@H](N)C(=O)OC(C)C 56958870 168303586 /nfs/dbraw/zinc/30/35/86/168303586.db2.gz WLUAUPQSKOQURS-ZETCQYMHSA-N 0 0 191.296 1.018 50 0 in-vitro ADAARN CSCc1c(C)n[nH]c1C 2380471 168304042 /nfs/dbraw/zinc/30/40/42/168304042.db2.gz CHHAJLOXJCGHQA-UHFFFAOYSA-N 0 0 156.254 1.890 50 0 ADAARN CSCc1nc(C)c(C)c(=O)[nH]1 39593939 168304123 /nfs/dbraw/zinc/30/41/23/168304123.db2.gz PNWIEXCDCFURHZ-UHFFFAOYSA-N 0 0 184.264 1.250 50 0 ADAARN CSCc1csc(N)n1 17061540 168304387 /nfs/dbraw/zinc/30/43/87/168304387.db2.gz ZFLUGANUQSAEDI-UHFFFAOYSA-N 0 0 160.267 1.588 50 0 ADAARN CSCc1ccc(C=O)o1 32628231 168304478 /nfs/dbraw/zinc/30/44/78/168304478.db2.gz RSOMHZIAWGSUFR-UHFFFAOYSA-N 0 0 156.206 1.955 50 0 in-vitro ADAARN CSCc1cc(=O)[nH]c(=S)[nH]1 5625689 168304829 /nfs/dbraw/zinc/30/48/29/168304829.db2.gz NLGZDUASDVIAQN-UHFFFAOYSA-N 0 0 188.277 1.295 50 0 ADAARN CSCc1ccnc(N)c1 34027339 168304918 /nfs/dbraw/zinc/30/49/18/168304918.db2.gz UQSOFBRAWXUTLJ-UHFFFAOYSA-N 0 0 154.238 1.527 50 0 in-vitro ADAARN CSCc1ccccn1 13218299 168305155 /nfs/dbraw/zinc/30/51/55/168305155.db2.gz KWXDPVBKJYKQIM-UHFFFAOYSA-N 0 0 139.223 1.945 50 0 ADAARN CSCc1cnc(C=O)s1 238857043 168305314 /nfs/dbraw/zinc/30/53/14/168305314.db2.gz XWAJCKHVMRMGOS-UHFFFAOYSA-N 0 0 173.262 1.819 50 0 ADAARN CSCc1nccc(Cl)n1 393043 168305952 /nfs/dbraw/zinc/30/59/52/168305952.db2.gz DPWCQDBKENWZCN-UHFFFAOYSA-N 0 0 174.656 1.993 50 0 ADAARN CSCc1nnc(SC)o1 65607699 168306087 /nfs/dbraw/zinc/30/60/87/168306087.db2.gz XFYLLSAILGHJOL-UHFFFAOYSA-N 0 0 176.266 1.655 50 0 ADAARN CS[C@@H]1CCCCC1=O 396081 168306101 /nfs/dbraw/zinc/30/61/01/168306101.db2.gz QFABNUVNDKOIEH-SSDOTTSWSA-N 0 0 144.239 1.861 50 0 in-vitro ADAARN CS[C@@H]1CCCC(=O)C1 1729234 168306188 /nfs/dbraw/zinc/30/61/88/168306188.db2.gz GNVOLBGMDFEMPH-SSDOTTSWSA-N 0 0 144.239 1.861 50 0 ADAARN CS[C@@H](C)[C@@H](C)O 39650860 168306324 /nfs/dbraw/zinc/30/63/24/168306324.db2.gz HLCVPLQEQJRBHR-UHNVWZDZSA-N 0 0 120.217 1.119 50 0 in-vitro ADAARN CS[C@@H]1CCCC[C@H]1O 1765831 168306413 /nfs/dbraw/zinc/30/64/13/168306413.db2.gz GCZNMCLRWMSTKN-RNFRBKRXSA-N 0 0 146.255 1.653 50 0 ADAARN CSCC1N=NC(=O)S1 95883893 168306750 /nfs/dbraw/zinc/30/67/50/168306750.db2.gz JCAPTFABAMZMAH-UHFFFAOYSA-N 0 0 162.239 1.107 50 0 ADAARN CS[C@@H](C)c1nnc(N)s1 3716263 168306755 /nfs/dbraw/zinc/30/67/55/168306755.db2.gz WBROPIITXGDDAW-VKHMYHEASA-N 0 0 175.282 1.544 50 0 in-vitro ADAARN CSN1C(=O)c2ccccc2C1=O 403276 168306784 /nfs/dbraw/zinc/30/67/84/168306784.db2.gz WTLUQUPRKDCBHG-UHFFFAOYSA-N 0 0 193.227 1.561 50 0 ADAARN CSCn1nnc2ccccc21 5362179 168306838 /nfs/dbraw/zinc/30/68/38/168306838.db2.gz XIBSFNFXWRFAMG-UHFFFAOYSA-N 0 0 179.248 1.752 50 0 ADAARN CS[C@@H](C)CCO 66331969 168306868 /nfs/dbraw/zinc/30/68/68/168306868.db2.gz IIUVWPOGYTYFPM-YFKPBYRVSA-N 0 0 120.217 1.120 50 0 in-vitro ADAARN CS[C@@H](C)[C@H](C)O 39650859 168306917 /nfs/dbraw/zinc/30/69/17/168306917.db2.gz HLCVPLQEQJRBHR-WHFBIAKZSA-N 0 0 120.217 1.119 50 0 in-vitro ADAARN CS[C@H](C)CCO 66331970 168307180 /nfs/dbraw/zinc/30/71/80/168307180.db2.gz IIUVWPOGYTYFPM-RXMQYKEDSA-N 0 0 120.217 1.120 50 0 in-vitro ADAARN CS[C@H]1CCCC(=O)C1 5103648 168307332 /nfs/dbraw/zinc/30/73/32/168307332.db2.gz GNVOLBGMDFEMPH-ZETCQYMHSA-N 0 0 144.239 1.861 50 0 ADAARN CS[C@H](C)[C@@H](C)O 39650858 168307977 /nfs/dbraw/zinc/30/79/77/168307977.db2.gz HLCVPLQEQJRBHR-RFZPGFLSSA-N 0 0 120.217 1.119 50 0 in-vitro ADAARN CS[C@H](C)[C@H](C)O 39650857 168308250 /nfs/dbraw/zinc/30/82/50/168308250.db2.gz HLCVPLQEQJRBHR-CRCLSJGQSA-N 0 0 120.217 1.119 50 0 in-vitro ADAARN CS[C@H]1CCCCC1=O 396080 168308516 /nfs/dbraw/zinc/30/85/16/168308516.db2.gz QFABNUVNDKOIEH-ZETCQYMHSA-N 0 0 144.239 1.861 50 0 in-vitro ADAARN CS[C@H](C)c1nnc(N)s1 3716264 168308537 /nfs/dbraw/zinc/30/85/37/168308537.db2.gz WBROPIITXGDDAW-GSVOUGTGSA-N 0 0 175.282 1.544 50 0 in-vitro ADAARN CSc1cc(C)c(O)c(CO)c1 410127 168308755 /nfs/dbraw/zinc/30/87/55/168308755.db2.gz KXBVWXBKFNILQH-UHFFFAOYSA-N 0 0 184.260 1.915 50 0 in-vitro ADAARN CSc1[nH]ccc(=O)c1F 95616380 168308990 /nfs/dbraw/zinc/30/89/90/168308990.db2.gz LEPIAYVKSAYARF-UHFFFAOYSA-N 0 0 159.185 1.236 50 0 in-vitro ADAARN CSc1cc(N)ccn1 43569745 168309124 /nfs/dbraw/zinc/30/91/24/168309124.db2.gz MZSQIZRESVBKIM-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 ADAARN CSc1cc(=O)cc[nH]1 95724406 168309312 /nfs/dbraw/zinc/30/93/12/168309312.db2.gz UDOJBJDWMCKREP-UHFFFAOYSA-N 0 0 141.195 1.097 50 0 ADAARN CSc1cc(Cl)ncn1 15444564 168309803 /nfs/dbraw/zinc/30/98/03/168309803.db2.gz BMQSAIGMUNXTKZ-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1cc(O)ccc1N 95712408 168309970 /nfs/dbraw/zinc/30/99/70/168309970.db2.gz URNPJAGSKRJTAK-UHFFFAOYSA-N 0 0 155.222 1.696 50 0 in-vitro ADAARN CSc1cc(SC)nc(N)n1 1672592 168310107 /nfs/dbraw/zinc/31/01/07/168310107.db2.gz AZEWMTHJSFWPQT-UHFFFAOYSA-N 0 0 187.293 1.503 50 0 ADAARN CSc1cc2c(cc1N)OCCO2 38063462 168310121 /nfs/dbraw/zinc/31/01/21/168310121.db2.gz BOXXRJVACCXEKH-UHFFFAOYSA-N 0 0 197.259 1.762 50 0 in-vitro ADAARN CSc1ccc(C(N)=O)cc1F 2568148 168310278 /nfs/dbraw/zinc/31/02/78/168310278.db2.gz ZZKRQQWAYVQCCF-UHFFFAOYSA-N 0 0 185.223 1.647 50 0 ADAARN CSc1ccc(O)c(C=O)c1 5880707 168310297 /nfs/dbraw/zinc/31/02/97/168310297.db2.gz UEFUHPOUXWUJPA-UHFFFAOYSA-N 0 0 168.217 1.927 50 0 ADAARN CSc1ccc(N)cc1 4244883 168310423 /nfs/dbraw/zinc/31/04/23/168310423.db2.gz YKFROQCFVXOUPW-UHFFFAOYSA-N 0 0 139.223 1.991 50 0 in-vitro ADAARN CSc1ccc(NN)cc1 153975 168310434 /nfs/dbraw/zinc/31/04/34/168310434.db2.gz RMTYJLWDVSGYDC-UHFFFAOYSA-N 0 0 154.238 1.694 50 0 in-vitro ADAARN CSc1ccc(O)cn1 59758222 168310447 /nfs/dbraw/zinc/31/04/47/168310447.db2.gz QPZAOKNWLYGWBF-UHFFFAOYSA-N 0 0 141.195 1.509 50 0 ADAARN CSc1ccc(CNC=O)cc1 70503672 168310460 /nfs/dbraw/zinc/31/04/60/168310460.db2.gz GAQOHAKCQYNBCU-UHFFFAOYSA-N 0 0 181.260 1.655 50 0 ADAARN CSc1ccc(CO)o1 238415070 168310489 /nfs/dbraw/zinc/31/04/89/168310489.db2.gz XLILIGJUILLROD-UHFFFAOYSA-N 0 0 144.195 1.494 50 0 ADAARN CSc1ccc(N)cn1 19951408 168310494 /nfs/dbraw/zinc/31/04/94/168310494.db2.gz BEMNZDZGBAGRAT-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 in-vitro ADAARN CSc1ccc(N)nc1 34493567 168310538 /nfs/dbraw/zinc/31/05/38/168310538.db2.gz UCPYHIQIDQTSRU-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 ADAARN CSc1ccc([C@H]([NH3+])C(=O)[O-])cc1 2582460 168310604 /nfs/dbraw/zinc/31/06/04/168310604.db2.gz ZWKWPONGVMNKOM-QMMMGPOBSA-N 0 0 197.259 1.493 50 0 in-vitro ADAARN CSc1ccc(NC(N)=O)cc1 401578 168310764 /nfs/dbraw/zinc/31/07/64/168310764.db2.gz NPIVWQBEIBMEOI-UHFFFAOYSA-N 0 0 182.248 1.899 50 0 ADAARN CSc1ccc(C)cc1C(N)=O 71454306 168310835 /nfs/dbraw/zinc/31/08/35/168310835.db2.gz PAGSEWKHSKAEDF-UHFFFAOYSA-N 0 0 181.260 1.816 50 0 ADAARN CSc1ccc(CCO)cc1 4269215 168310839 /nfs/dbraw/zinc/31/08/39/168310839.db2.gz XYFNPBXIECQOSZ-UHFFFAOYSA-N 0 0 168.261 1.943 50 0 ADAARN CSc1ccc(C=O)[nH]1 334148 168311081 /nfs/dbraw/zinc/31/10/81/168311081.db2.gz QFCLPWSKYKUTBY-UHFFFAOYSA-N 0 0 141.195 1.549 50 0 ADAARN CSc1ccc(CNN)cc1 19172750 168311089 /nfs/dbraw/zinc/31/10/89/168311089.db2.gz BOEOTSIOHJVDKI-UHFFFAOYSA-N 0 0 168.265 1.372 50 0 ADAARN CSc1ccc(CO)cc1 157460 168311134 /nfs/dbraw/zinc/31/11/34/168311134.db2.gz MTXQKSQYMREAGJ-UHFFFAOYSA-N 0 0 154.234 1.901 50 0 ADAARN CSc1ccc(C)c(C(N)=O)c1 37389820 168311147 /nfs/dbraw/zinc/31/11/47/168311147.db2.gz PTZIWVCKDIQQLB-UHFFFAOYSA-N 0 0 181.260 1.816 50 0 ADAARN CSc1ccc(N)c(O)c1 4773741 168311180 /nfs/dbraw/zinc/31/11/80/168311180.db2.gz UPDKZDDTRGHBIG-UHFFFAOYSA-N 0 0 155.222 1.696 50 0 ADAARN CSc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 3676809 168311223 /nfs/dbraw/zinc/31/12/23/168311223.db2.gz ZWKWPONGVMNKOM-MRVPVSSYSA-N 0 0 197.259 1.493 50 0 in-vitro ADAARN CSc1ccc(C(=O)C=O)cc1 4204421 168311229 /nfs/dbraw/zinc/31/12/29/168311229.db2.gz FFOLNXONBCWUFQ-UHFFFAOYSA-N 0 0 180.228 1.790 50 0 in-vitro ADAARN CSc1ccc(C=O)o1 34566723 168311235 /nfs/dbraw/zinc/31/12/35/168311235.db2.gz KDICZNRVQKKLFT-UHFFFAOYSA-N 0 0 142.179 1.814 50 0 in-vitro ADAARN CSc1ccc(Cl)nn1 1620972 168311317 /nfs/dbraw/zinc/31/13/17/168311317.db2.gz CAZDNMWZZXLBSI-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1ccc(CO)s1 44198436 168311483 /nfs/dbraw/zinc/31/14/83/168311483.db2.gz QZAYXCFFDGWOPL-UHFFFAOYSA-N 0 0 160.263 1.962 50 0 in-vitro ADAARN CSc1cccc(NC(=O)CO)c1 21952501 168311861 /nfs/dbraw/zinc/31/18/61/168311861.db2.gz BPVQZZXFVGUDTP-UHFFFAOYSA-N 0 0 197.259 1.339 50 0 ADAARN CSc1cccc(CO)c1 39192113 168311871 /nfs/dbraw/zinc/31/18/71/168311871.db2.gz XEYJXUMJQBGDEL-UHFFFAOYSA-N 0 0 154.234 1.901 50 0 in-vitro ADAARN CSc1cccnc1F 39050816 168311930 /nfs/dbraw/zinc/31/19/30/168311930.db2.gz DUNUFDODBXAZEE-UHFFFAOYSA-N 0 0 143.186 1.943 50 0 in-vitro ADAARN CSc1ccccc1NC(N)=O 335275 168311967 /nfs/dbraw/zinc/31/19/67/168311967.db2.gz XBIAZZVLCDPNQK-UHFFFAOYSA-N 0 0 182.248 1.899 50 0 in-vitro ADAARN CSc1ccccc1C(N)=O 582648 168312060 /nfs/dbraw/zinc/31/20/60/168312060.db2.gz HSOQDPYTTOKEHI-UHFFFAOYSA-N 0 0 167.233 1.507 50 0 ADAARN CSc1cccc(N)c1 388267 168312068 /nfs/dbraw/zinc/31/20/68/168312068.db2.gz KCHLDNLIJVSRPK-UHFFFAOYSA-N 0 0 139.223 1.991 50 0 ADAARN CSc1ccncc1N 34617262 168312070 /nfs/dbraw/zinc/31/20/70/168312070.db2.gz IMJRXBSOKCHICY-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 in-vitro ADAARN CSc1ccccc1CO 391739 168312127 /nfs/dbraw/zinc/31/21/27/168312127.db2.gz CYHMKGIVLYBEFY-UHFFFAOYSA-N 0 0 154.234 1.901 50 0 in-vitro ADAARN CSc1ccnc(N)c1 95950118 168312245 /nfs/dbraw/zinc/31/22/45/168312245.db2.gz SHKOHQASQCDXIB-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 ADAARN CSc1ccnc(SC)n1 32210860 168312292 /nfs/dbraw/zinc/31/22/92/168312292.db2.gz KXUITROLMFEFNV-UHFFFAOYSA-N 0 0 172.278 1.920 50 0 in-vitro ADAARN CSc1cccnc1 5141457 168312613 /nfs/dbraw/zinc/31/26/13/168312613.db2.gz AULOGPOZBOCNSX-UHFFFAOYSA-N 0 0 125.196 1.804 50 0 in-vitro ADAARN CSc1cccc(NC(N)=O)c1 97932 168312788 /nfs/dbraw/zinc/31/27/88/168312788.db2.gz CPMWTHYDRMILTO-UHFFFAOYSA-N 0 0 182.248 1.899 50 0 in-vitro ADAARN CSc1ccccc1N 391221 168312826 /nfs/dbraw/zinc/31/28/26/168312826.db2.gz WBRPQQSADOCKCH-UHFFFAOYSA-N 0 0 139.223 1.991 50 0 in-vitro ADAARN CSc1ccccn1 15880094 168312862 /nfs/dbraw/zinc/31/28/62/168312862.db2.gz VLQBSKLZRSUMTJ-UHFFFAOYSA-N 0 0 125.196 1.804 50 0 in-vitro ADAARN CSc1cccnc1N 39051061 168312980 /nfs/dbraw/zinc/31/29/80/168312980.db2.gz FODHGTMFSOOZEY-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 in-vitro ADAARN CSc1ccc2c(c1)NC(=O)C2=O 38063741 168312998 /nfs/dbraw/zinc/31/29/98/168312998.db2.gz XCKPLMWRTAIYBU-UHFFFAOYSA-N 0 0 193.227 1.543 50 0 in-vitro ADAARN CSc1ccncc1 330923 168313107 /nfs/dbraw/zinc/31/31/07/168313107.db2.gz XCHSSZMKKXPBAI-UHFFFAOYSA-N 0 0 125.196 1.804 50 0 in-vitro ADAARN CSc1cccc(N)n1 82707701 168313125 /nfs/dbraw/zinc/31/31/25/168313125.db2.gz HLJREQVAVOEDKZ-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 in-vitro ADAARN CSc1cccc(NN)c1 19271481 168313144 /nfs/dbraw/zinc/31/31/44/168313144.db2.gz GFZBRCMIBBSGQX-UHFFFAOYSA-N 0 0 154.238 1.694 50 0 ADAARN CSc1ccnc(F)c1 90413711 168313227 /nfs/dbraw/zinc/31/32/27/168313227.db2.gz IVLVPORWIOXJHI-UHFFFAOYSA-N 0 0 143.186 1.943 50 0 ADAARN CSc1ccnc(Cl)n1 15021398 168313231 /nfs/dbraw/zinc/31/32/31/168313231.db2.gz VAATWVRXPRDPPM-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1ccccc1NN 2533961 168313285 /nfs/dbraw/zinc/31/32/85/168313285.db2.gz CUXIXAPJSZQSIB-UHFFFAOYSA-N 0 0 154.238 1.694 50 0 in-vitro ADAARN CSc1ccccc1-n1cnnn1 12371918 168313351 /nfs/dbraw/zinc/31/33/51/168313351.db2.gz IJYWECHEUPOXQD-UHFFFAOYSA-N 0 0 192.247 1.384 50 0 ADAARN CSc1cccc(CN(C)N)c1 71773263 168313361 /nfs/dbraw/zinc/31/33/61/168313361.db2.gz XQBNKKCFVRMKHV-UHFFFAOYSA-N 0 0 182.292 1.714 50 0 ADAARN CSc1nc(N)c(C(C)=O)s1 330008 168313520 /nfs/dbraw/zinc/31/35/20/168313520.db2.gz UGESPDZKMNQVRQ-UHFFFAOYSA-N 0 0 188.277 1.650 50 0 in-vitro ADAARN CSc1c[nH]cn1 36040070 168313586 /nfs/dbraw/zinc/31/35/86/168313586.db2.gz NLIJIXLRIYPOHM-UHFFFAOYSA-N 0 0 114.173 1.132 50 0 in-vitro ADAARN CSc1nc(C(C)(C)C)cc(=O)[nH]1 5037881 168313590 /nfs/dbraw/zinc/31/35/90/168313590.db2.gz IZCZBCKGRGGHQW-UHFFFAOYSA-N 0 0 198.291 1.789 50 0 ADAARN CSc1nc(Cl)n[nH]1 6425446 168313651 /nfs/dbraw/zinc/31/36/51/168313651.db2.gz OHSLSIPPSDHLTR-UHFFFAOYSA-N 0 0 149.606 1.180 50 0 in-vitro ADAARN CSc1cnc(Cl)nc1 98178196 168313709 /nfs/dbraw/zinc/31/37/09/168313709.db2.gz UGWJTFHCCZHCDI-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1cncc(Cl)n1 38063778 168313762 /nfs/dbraw/zinc/31/37/62/168313762.db2.gz RSJYLKXSYOTPHB-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1nc(C)cc(N)n1 330468 168313776 /nfs/dbraw/zinc/31/37/76/168313776.db2.gz VSWNFVWHRRUHMM-UHFFFAOYSA-N 0 0 155.226 1.089 50 0 ADAARN CSc1cnc(N)s1 16952003 168313795 /nfs/dbraw/zinc/31/37/95/168313795.db2.gz KVLWIPGOGRZZEA-UHFFFAOYSA-N 0 0 146.240 1.447 50 0 ADAARN CSc1nc(C(C)C)cc(=O)[nH]1 7343015 168313847 /nfs/dbraw/zinc/31/38/47/168313847.db2.gz WSBGKEVVRHNGOB-UHFFFAOYSA-N 0 0 184.264 1.615 50 0 ADAARN CSc1nc(C)cc(C)c1C(N)=O 129811 168313950 /nfs/dbraw/zinc/31/39/50/168313950.db2.gz JKBHMOUWFBUCBV-UHFFFAOYSA-N 0 0 196.275 1.519 50 0 ADAARN CSc1nc2c(c(=O)[nH]1)CCCC2 18182127 168313974 /nfs/dbraw/zinc/31/39/74/168313974.db2.gz UCIOWMDHSRPCFY-UHFFFAOYSA-N 0 0 196.275 1.371 50 0 in-vitro ADAARN CSc1nc(C)cc(N(C)C)n1 9028111 168314002 /nfs/dbraw/zinc/31/40/02/168314002.db2.gz KCKYIYULUDUYMR-UHFFFAOYSA-N 0 0 183.280 1.573 50 0 ADAARN CSc1nc(C)cn2ccnc12 72187458 168314036 /nfs/dbraw/zinc/31/40/36/168314036.db2.gz MUTMRESYFDVMHM-UHFFFAOYSA-N 0 0 179.248 1.760 50 0 in-vitro ADAARN CSc1nc(C)c(C)c(=O)[nH]1 17420782 168314063 /nfs/dbraw/zinc/31/40/63/168314063.db2.gz ZLKSFIQDRGDZCG-UHFFFAOYSA-N 0 0 170.237 1.109 50 0 ADAARN CSc1nc(N)c2ccccc2n1 66120 168314203 /nfs/dbraw/zinc/31/42/03/168314203.db2.gz MXRPUVYQSUYFTH-UHFFFAOYSA-N 0 0 191.259 1.934 50 0 ADAARN CSc1nc(N)nc(C2CC2)n1 76650 168314205 /nfs/dbraw/zinc/31/42/05/168314205.db2.gz XYDFXDHDWLWQLA-UHFFFAOYSA-N 0 0 182.252 1.053 50 0 ADAARN CSc1nc(=O)c2ccsc2[nH]1 13399337 168314211 /nfs/dbraw/zinc/31/42/11/168314211.db2.gz JPLWQKCXBSLMLB-UHFFFAOYSA-N 0 0 198.272 1.707 50 0 ADAARN CSc1nc(Cl)cc(=O)[nH]1 13597216 168314259 /nfs/dbraw/zinc/31/42/59/168314259.db2.gz YZLZVOIALLRHEJ-UHFFFAOYSA-N 0 0 176.628 1.145 50 0 ADAARN CSc1nc(C(F)F)cc(=O)[nH]1 44831875 168314264 /nfs/dbraw/zinc/31/42/64/168314264.db2.gz DZDXRTFBLGDDJC-UHFFFAOYSA-N 0 0 192.190 1.842 50 0 in-vitro ADAARN CSc1cnc(SC)nc1 76599488 168314282 /nfs/dbraw/zinc/31/42/82/168314282.db2.gz WGIISVFUILWSGK-UHFFFAOYSA-N 0 0 172.278 1.920 50 0 ADAARN CSc1nc(N)nc(C(C)(C)C)n1 76649 168314350 /nfs/dbraw/zinc/31/43/50/168314350.db2.gz YMAXBDGDQWDYKG-UHFFFAOYSA-N 0 0 198.295 1.473 50 0 ADAARN CSc1n[nH]c(C(F)(F)F)n1 6425444 168314467 /nfs/dbraw/zinc/31/44/67/168314467.db2.gz LEAHFTZWPOBSNA-UHFFFAOYSA-N 0 0 183.158 1.545 50 0 ADAARN CSc1cnnc(SC)n1 1792401 168314574 /nfs/dbraw/zinc/31/45/74/168314574.db2.gz UYWKQINSTOBULQ-UHFFFAOYSA-N 0 0 173.266 1.315 50 0 ADAARN CSc1cnc(C)cn1 2510287 168314587 /nfs/dbraw/zinc/31/45/87/168314587.db2.gz DNBQBSWEJGAAIY-UHFFFAOYSA-N 0 0 140.211 1.507 50 0 endogenous,in-man ADAARN CSc1cncc(O)c1 88189828 168314593 /nfs/dbraw/zinc/31/45/93/168314593.db2.gz PXMCWDFORQZWQX-UHFFFAOYSA-N 0 0 141.195 1.509 50 0 ADAARN CSc1nc2[nH]ccc2c(=S)[nH]1 4543166 168314644 /nfs/dbraw/zinc/31/46/44/168314644.db2.gz GORZLCULAXBMBJ-UHFFFAOYSA-N 0 0 197.288 1.969 50 0 ADAARN CSc1nc(Cl)ns1 4290468 168314659 /nfs/dbraw/zinc/31/46/59/168314659.db2.gz SKCVFIBEIGHQTK-UHFFFAOYSA-N 0 0 166.658 1.913 50 0 ADAARN CSc1nc2ccccc2c(=O)[nH]1 500047 168314661 /nfs/dbraw/zinc/31/46/61/168314661.db2.gz LHZQTWZRKDRJGT-UHFFFAOYSA-N 0 0 192.243 1.645 50 0 ADAARN CSc1nc(N)cc(Cl)n1 163690 168314777 /nfs/dbraw/zinc/31/47/77/168314777.db2.gz ISUXMAHVLFRZQU-UHFFFAOYSA-N 0 0 175.644 1.434 50 0 in-vitro ADAARN CSc1nc(C)c2c[nH]nc2n1 206025933 168314884 /nfs/dbraw/zinc/31/48/84/168314884.db2.gz JMIOFTUVEJZTSK-UHFFFAOYSA-N 0 0 180.236 1.383 50 0 ADAARN CSc1nc(Cl)ncc1F 34103933 168314977 /nfs/dbraw/zinc/31/49/77/168314977.db2.gz JORGKVXNFHVPKA-UHFFFAOYSA-N 0 0 178.619 1.991 50 0 in-vitro ADAARN CSc1nc(Cl)cc(=O)n1C 158234 168314979 /nfs/dbraw/zinc/31/49/79/168314979.db2.gz XRWGAJTXSJEBGR-UHFFFAOYSA-N 0 0 190.655 1.156 50 0 in-vitro ADAARN CSc1nc2ccccc2[nH]c1=O 4632147 168315063 /nfs/dbraw/zinc/31/50/63/168315063.db2.gz OVGGDSFFIGRZST-UHFFFAOYSA-N 0 0 192.243 1.645 50 0 ADAARN CSc1cnccn1 156980 168315084 /nfs/dbraw/zinc/31/50/84/168315084.db2.gz KBPBOWBQRUXMFV-UHFFFAOYSA-N 0 0 126.184 1.199 50 0 endogenous,in-man ADAARN CSc1nc(N)nc(C(C)C)n1 76645 168315115 /nfs/dbraw/zinc/31/51/15/168315115.db2.gz ZXQDMBNITJVBLW-UHFFFAOYSA-N 0 0 184.268 1.299 50 0 ADAARN CSc1cncc(N)c1 39050730 168315234 /nfs/dbraw/zinc/31/52/34/168315234.db2.gz ZNXHYHVWDUPQPL-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 ADAARN CSc1nc2[nH]ccc2c(=O)[nH]1 100000558 168315285 /nfs/dbraw/zinc/31/52/85/168315285.db2.gz YLZXOIATWSHVDK-UHFFFAOYSA-N 0 0 181.220 1.385 50 0 in-vitro ADAARN CSc1nc(Cl)nc(Cl)n1 2019500 168315373 /nfs/dbraw/zinc/31/53/73/168315373.db2.gz MWPZLWRHHPWTFS-UHFFFAOYSA-N 0 0 196.062 1.900 50 0 ADAARN CSc1nc(C)cc(C)n1 2568429 168315396 /nfs/dbraw/zinc/31/53/96/168315396.db2.gz LMTOWNMJYBIWTI-UHFFFAOYSA-N 0 0 154.238 1.815 50 0 in-vitro ADAARN CSc1n[nH]c(SC)n1 1603478 168315408 /nfs/dbraw/zinc/31/54/08/168315408.db2.gz DCXAZZQEURPCCG-UHFFFAOYSA-N 0 0 161.255 1.249 50 0 ADAARN CSc1nccc(-c2cn[nH]c2)n1 52514015 168315606 /nfs/dbraw/zinc/31/56/06/168315606.db2.gz MFTWENFCNISTOG-UHFFFAOYSA-N 0 0 192.247 1.589 50 0 ADAARN CSc1nc2ccncc2o1 14807540 168315633 /nfs/dbraw/zinc/31/56/33/168315633.db2.gz DEGNWJBCNBPOPI-UHFFFAOYSA-N 0 0 166.205 1.945 50 0 in-vitro ADAARN CSc1ncc(O/C=C/CO)cn1 3130180 168315686 /nfs/dbraw/zinc/31/56/86/168315686.db2.gz ZKXLIWSVHHBAJD-DUXPYHPUSA-N 0 0 198.247 1.083 50 0 ADAARN CSc1nnc(-c2ccco2)n1C 32721567 168315791 /nfs/dbraw/zinc/31/57/91/168315791.db2.gz YWYBZYFUWMWLKR-UHFFFAOYSA-N 0 0 195.247 1.797 50 0 ADAARN CSc1ncccc1CO 44068822 168315875 /nfs/dbraw/zinc/31/58/75/168315875.db2.gz UTKCWZWWIQFORB-UHFFFAOYSA-N 0 0 155.222 1.296 50 0 ADAARN CSc1ncc2c(n1)CCCN2 90557042 168315881 /nfs/dbraw/zinc/31/58/81/168315881.db2.gz JFCMOHWLMXENBA-UHFFFAOYSA-N 0 0 181.264 1.557 50 0 in-vitro ADAARN CSc1nc2cccnc2o1 38810164 168315897 /nfs/dbraw/zinc/31/58/97/168315897.db2.gz DKBGQXNLKVPGPF-UHFFFAOYSA-N 0 0 166.205 1.945 50 0 ADAARN CSc1nc2ccccc2n1N 12561352 168315939 /nfs/dbraw/zinc/31/59/39/168315939.db2.gz MXIHQXHPNNCXQB-UHFFFAOYSA-N 0 0 179.248 1.472 50 0 ADAARN CSc1ncc(Cl)cn1 4137177 168315975 /nfs/dbraw/zinc/31/59/75/168315975.db2.gz YYQOYLZOMFNKKG-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1nc2nc(C)cc(C)n2n1 93029 168315993 /nfs/dbraw/zinc/31/59/93/168315993.db2.gz BTLWCWRYAWSLNK-UHFFFAOYSA-N 0 0 194.263 1.463 50 0 in-vitro ADAARN CSc1ncccc1F 95616317 168315998 /nfs/dbraw/zinc/31/59/98/168315998.db2.gz KFLPTZOTWBOYPT-UHFFFAOYSA-N 0 0 143.186 1.943 50 0 in-vitro ADAARN CSc1ncccn1 15021402 168316057 /nfs/dbraw/zinc/31/60/57/168316057.db2.gz FOEMIZSFFWGXHX-UHFFFAOYSA-N 0 0 126.184 1.199 50 0 in-vitro ADAARN CSc1ncc(C(C)=O)c(O)n1 67601815 168316090 /nfs/dbraw/zinc/31/60/90/168316090.db2.gz OSHIUGGSPALBMW-UHFFFAOYSA-N 0 0 184.220 1.107 50 0 ADAARN CSc1ncc2nccnc2n1 343378 168316104 /nfs/dbraw/zinc/31/61/04/168316104.db2.gz LNTLWEUAGAFRJR-UHFFFAOYSA-N 0 0 178.220 1.142 50 0 ADAARN CSc1ncccc1N 26896214 168316109 /nfs/dbraw/zinc/31/61/09/168316109.db2.gz DTXJLRUDJQKXKO-UHFFFAOYSA-N 0 0 140.211 1.386 50 0 in-vitro ADAARN CSc1ncnc2c1cnn2C 40034455 168316119 /nfs/dbraw/zinc/31/61/19/168316119.db2.gz IYMAZNSSOSJCIG-UHFFFAOYSA-N 0 0 180.236 1.085 50 0 ADAARN CSc1ncc2c(=O)[nH]ccc2n1 6753424 168316207 /nfs/dbraw/zinc/31/62/07/168316207.db2.gz XOFAOHNADNLNSI-UHFFFAOYSA-N 0 0 193.231 1.040 50 0 in-vitro ADAARN CSc1nn(CO)c(=S)s1 1047729 168316232 /nfs/dbraw/zinc/31/62/32/168316232.db2.gz MJWMAVRBFRLQGM-UHFFFAOYSA-N 0 0 194.306 1.346 50 0 ADAARN CSc1ncnc(SC)c1N 1675978 168316375 /nfs/dbraw/zinc/31/63/75/168316375.db2.gz QEIFJODKTBVZGP-UHFFFAOYSA-N 0 0 187.293 1.503 50 0 ADAARN CSc1ncnc2[nH]cnc12 18113502 168316389 /nfs/dbraw/zinc/31/63/89/168316389.db2.gz UIJIQXGRFSPYQW-UHFFFAOYSA-N 0 0 166.209 1.075 50 0 biogenic,world ADAARN CSc1nc(=O)c2sccc2[nH]1 5177926 168316428 /nfs/dbraw/zinc/31/64/28/168316428.db2.gz OSEVYTJMMHAQGG-UHFFFAOYSA-N 0 0 198.272 1.707 50 0 ADAARN CSc1ncc(F)c(Cl)n1 34723228 168316544 /nfs/dbraw/zinc/31/65/44/168316544.db2.gz UQWYZGXKPJZPLU-UHFFFAOYSA-N 0 0 178.619 1.991 50 0 in-vitro ADAARN CSc1ncc(CO)c(Cl)n1 82048525 168316558 /nfs/dbraw/zinc/31/65/58/168316558.db2.gz ADJUHOQFENGHSW-UHFFFAOYSA-N 0 0 190.655 1.344 50 0 in-vitro ADAARN CSc1ncc(C(C)=O)c(C)n1 3130128 168316573 /nfs/dbraw/zinc/31/65/73/168316573.db2.gz SNNMYESMZCJSPK-UHFFFAOYSA-N 0 0 182.248 1.710 50 0 in-vitro ADAARN CSc1ncco1 34566537 168316605 /nfs/dbraw/zinc/31/66/05/168316605.db2.gz XVLXLLHKDRNMGK-UHFFFAOYSA-N 0 0 115.157 1.397 50 0 in-vitro ADAARN CSc1ncc2c(n1)CCCC2=O 72207369 168316637 /nfs/dbraw/zinc/31/66/37/168316637.db2.gz CBDXJNWTFCTGSP-UHFFFAOYSA-N 0 0 194.259 1.718 50 0 in-vitro ADAARN CSc1ncn(-c2ccccc2)n1 3201261 168316732 /nfs/dbraw/zinc/31/67/32/168316732.db2.gz PVEOWDBYKGFEQU-UHFFFAOYSA-N 0 0 191.259 1.989 50 0 ADAARN CSc1nc2ncccc2o1 3884049 168316746 /nfs/dbraw/zinc/31/67/46/168316746.db2.gz GAIIIUMBUSZYDH-UHFFFAOYSA-N 0 0 166.205 1.945 50 0 in-vitro ADAARN CSc1ncc(C)nc1C 2566052 168316768 /nfs/dbraw/zinc/31/67/68/168316768.db2.gz WVLCKAWPCLTOOS-UHFFFAOYSA-N 0 0 154.238 1.815 50 0 ADAARN CSc1ncc[nH]1 1671795 168316792 /nfs/dbraw/zinc/31/67/92/168316792.db2.gz SVOCLWUDDWXHFW-UHFFFAOYSA-N 0 0 114.173 1.132 50 0 ADAARN CSc1ncc(F)cn1 30677905 168316795 /nfs/dbraw/zinc/31/67/95/168316795.db2.gz WEAVCBHOSOOGMZ-UHFFFAOYSA-N 0 0 144.174 1.338 50 0 in-vitro ADAARN CSc1nc2cnccc2o1 12359917 168316816 /nfs/dbraw/zinc/31/68/16/168316816.db2.gz NARDLOOJGQUXQV-UHFFFAOYSA-N 0 0 166.205 1.945 50 0 in-vitro ADAARN CSc1ncnc2[nH]ccc12 4762385 168316829 /nfs/dbraw/zinc/31/68/29/168316829.db2.gz IZKSNNFHBNOJFL-UHFFFAOYSA-N 0 0 165.221 1.680 50 0 ADAARN CSc1nnc(-c2cccnc2)o1 6408425 168316837 /nfs/dbraw/zinc/31/68/37/168316837.db2.gz FLUDQGYQMIMWEB-UHFFFAOYSA-N 0 0 193.231 1.854 50 0 ADAARN CSc1ncc(C=O)cn1 4553869 168316841 /nfs/dbraw/zinc/31/68/41/168316841.db2.gz OERITKQWELOJBM-UHFFFAOYSA-N 0 0 154.194 1.011 50 0 in-vitro ADAARN CSc1ncc2c[nH]nc2n1 36377900 168316846 /nfs/dbraw/zinc/31/68/46/168316846.db2.gz USZSUCXARYTYDC-UHFFFAOYSA-N 0 0 166.209 1.075 50 0 in-vitro ADAARN CSc1nccc(C)n1 338008 168316872 /nfs/dbraw/zinc/31/68/72/168316872.db2.gz UCERVHYBSTYCQS-UHFFFAOYSA-N 0 0 140.211 1.507 50 0 ADAARN CSc1ncccc1C(=O)N(C)C 92203 168316881 /nfs/dbraw/zinc/31/68/81/168316881.db2.gz KORZBTDVYBSAMM-UHFFFAOYSA-N 0 0 196.275 1.505 50 0 ADAARN CSc1nnc(-c2ccncc2)o1 905505 168316887 /nfs/dbraw/zinc/31/68/87/168316887.db2.gz UBCGDHKEHMROQX-UHFFFAOYSA-N 0 0 193.231 1.854 50 0 ADAARN CSc1nccn1C 13507689 168316894 /nfs/dbraw/zinc/31/68/94/168316894.db2.gz LKIVEIAXFZBGMO-UHFFFAOYSA-N 0 0 128.200 1.142 50 0 in-vitro ADAARN CSc1ncc(C=O)c(Cl)n1 82046857 168316896 /nfs/dbraw/zinc/31/68/96/168316896.db2.gz VMNYMIKGYQYJHK-UHFFFAOYSA-N 0 0 188.639 1.664 50 0 in-vitro ADAARN CSc1ncnn2ccc(C)c12 40448540 168316911 /nfs/dbraw/zinc/31/69/11/168316911.db2.gz QYEJRILORDMTIT-UHFFFAOYSA-N 0 0 179.248 1.760 50 0 in-vitro ADAARN CSc1nccc(C=O)n1 2583498 168316917 /nfs/dbraw/zinc/31/69/17/168316917.db2.gz QGJXHPACBLAFFJ-UHFFFAOYSA-N 0 0 154.194 1.011 50 0 in-vitro ADAARN CSc1nccc(Cl)n1 388273 168316949 /nfs/dbraw/zinc/31/69/49/168316949.db2.gz DFOHHQRGDOQMKG-UHFFFAOYSA-N 0 0 160.629 1.852 50 0 in-vitro ADAARN CSc1ncc2ccc(=O)[nH]c2n1 1017284 168316952 /nfs/dbraw/zinc/31/69/52/168316952.db2.gz WPUAPGRZGJOIBX-UHFFFAOYSA-N 0 0 193.231 1.040 50 0 in-vitro ADAARN CSc1nc2cnccc2n1C 11535672 168316990 /nfs/dbraw/zinc/31/69/90/168316990.db2.gz UIFMVOCSENMRMF-UHFFFAOYSA-N 0 0 179.248 1.690 50 0 ADAARN CSc1nccnc1C 404073 168316992 /nfs/dbraw/zinc/31/69/92/168316992.db2.gz PPPFFGVGWFKTHX-UHFFFAOYSA-N 0 0 140.211 1.507 50 0 endogenous,in-man ADAARN CSc1nccc(C(C)=O)n1 32914858 168317000 /nfs/dbraw/zinc/31/70/00/168317000.db2.gz WXQMROLQWGTVBM-UHFFFAOYSA-N 0 0 168.221 1.401 50 0 in-vitro ADAARN CSc1ncc(C)cn1 60248137 168317029 /nfs/dbraw/zinc/31/70/29/168317029.db2.gz HMROJJZKKIPDRB-UHFFFAOYSA-N 0 0 140.211 1.507 50 0 ADAARN CSc1nnc(C(F)(F)F)n1C 1038568 168317049 /nfs/dbraw/zinc/31/70/49/168317049.db2.gz RKNRZDUBPDCHPD-UHFFFAOYSA-N 0 0 197.185 1.556 50 0 ADAARN CSc1nncn1-c1ccccc1 208431 168317265 /nfs/dbraw/zinc/31/72/65/168317265.db2.gz ZQONHRJWJGTBGF-UHFFFAOYSA-N 0 0 191.259 1.989 50 0 ADAARN CSc1nnnn1C(C)(C)C 2541208 168317292 /nfs/dbraw/zinc/31/72/92/168317292.db2.gz CZZAKHZUAUBUMA-UHFFFAOYSA-N 0 0 172.257 1.150 50 0 ADAARN CSc1nnc(NC(C)=O)s1 1016256 168317755 /nfs/dbraw/zinc/31/77/55/168317755.db2.gz MOQNHXGAGXWLLU-UHFFFAOYSA-N 0 0 189.265 1.218 50 0 ADAARN C[C@@H](/C=C/c1ccccc1)NC(N)=O 436951 168317807 /nfs/dbraw/zinc/31/78/07/168317807.db2.gz HIOJOGVCRSGDRQ-FLOXNTQESA-N 0 0 190.246 1.757 50 0 ADAARN CSc1sc(N)nc1C 19479410 168317880 /nfs/dbraw/zinc/31/78/80/168317880.db2.gz IFCGTPBUMBVLLO-UHFFFAOYSA-N 0 0 160.267 1.756 50 0 in-vitro ADAARN CSc1nnc(SC)s1 1626896 168317987 /nfs/dbraw/zinc/31/79/87/168317987.db2.gz IUVACELPFXBLHY-UHFFFAOYSA-N 0 0 178.307 1.982 50 0 ADAARN CSc1nsc(Cl)n1 22112817 168318044 /nfs/dbraw/zinc/31/80/44/168318044.db2.gz IFRYKIFAMMXTOF-UHFFFAOYSA-N 0 0 166.658 1.913 50 0 in-vitro ADAARN CSc1nsc(SC)n1 1048935 168318105 /nfs/dbraw/zinc/31/81/05/168318105.db2.gz JIMZKZWNBXHIEA-UHFFFAOYSA-N 0 0 178.307 1.982 50 0 in-vitro ADAARN CSc1nnc([C@@H](N)C(C)C)o1 533005 168318120 /nfs/dbraw/zinc/31/81/20/168318120.db2.gz ZHAHNLFMNNJIOH-YFKPBYRVSA-N 0 0 187.268 1.447 50 0 ADAARN CSc1nnc(C)c(SC)n1 1792400 168318162 /nfs/dbraw/zinc/31/81/62/168318162.db2.gz PCJXZOBDZJZORA-UHFFFAOYSA-N 0 0 187.293 1.624 50 0 ADAARN CSc1nnnn1C1CCCC1 65564634 168318205 /nfs/dbraw/zinc/31/82/05/168318205.db2.gz VTVPJDSQIJIEOB-UHFFFAOYSA-N 0 0 184.268 1.510 50 0 ADAARN CSc1nnc2nc(C)cc(C)n12 92854 168318280 /nfs/dbraw/zinc/31/82/80/168318280.db2.gz PXWYILJYVFKKOI-UHFFFAOYSA-N 0 0 194.263 1.463 50 0 ADAARN CSc1nnnc2ccccc12 482045 168318365 /nfs/dbraw/zinc/31/83/65/168318365.db2.gz BEZAACQRPPJFMJ-UHFFFAOYSA-N 0 0 177.232 1.747 50 0 in-vitro ADAARN CSc1nnc(C)c(C)n1 3636469 168318501 /nfs/dbraw/zinc/31/85/01/168318501.db2.gz YMBMXBOUDJKXSC-UHFFFAOYSA-N 0 0 155.226 1.210 50 0 ADAARN CSc1nnc(C)s1 39140590 168318510 /nfs/dbraw/zinc/31/85/10/168318510.db2.gz NEKCOKJRDOPRSK-UHFFFAOYSA-N 0 0 146.240 1.568 50 0 in-vitro ADAARN CSc1nnnn1-c1ccccc1 43853 168318524 /nfs/dbraw/zinc/31/85/24/168318524.db2.gz RPXUSEGLHQMSIM-UHFFFAOYSA-N 0 0 192.247 1.384 50 0 in-vitro ADAARN CSc1nncn1C(C)C 32669894 168318531 /nfs/dbraw/zinc/31/85/31/168318531.db2.gz NHXBHKNYEGPAOK-UHFFFAOYSA-N 0 0 157.242 1.581 50 0 ADAARN CSc1nsc(NC(C)=O)n1 1511088 168318576 /nfs/dbraw/zinc/31/85/76/168318576.db2.gz OMEQZPBOTOKCQC-UHFFFAOYSA-N 0 0 189.265 1.218 50 0 ADAARN CSc1nnnn1C1CCCCC1 35181549 168318589 /nfs/dbraw/zinc/31/85/89/168318589.db2.gz GGWYJEGXERNYQR-UHFFFAOYSA-N 0 0 198.295 1.900 50 0 ADAARN C[C@@H](C(=O)[O-])[N@H+](C)C1CCCCC1 11864720 168327268 /nfs/dbraw/zinc/32/72/68/168327268.db2.gz WTDHSXGBDZBWAW-QMMMGPOBSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@H]1C 11864320 168327412 /nfs/dbraw/zinc/32/74/12/168327412.db2.gz XTWLLIPDGZRPDD-SFYZADRCSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[NH+]1CCCCCC1 388883 168327467 /nfs/dbraw/zinc/32/74/67/168327467.db2.gz PVFHNKAOCOVFKO-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C)C1 11953961 168327780 /nfs/dbraw/zinc/32/77/80/168327780.db2.gz OCZRLJCNPUUQIX-SFYZADRCSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[NH+]1C[C@H](C)C[C@@H](C)C1 11956514 168327916 /nfs/dbraw/zinc/32/79/16/168327916.db2.gz YNLZNXGLZDYWPC-HLTSFMKQSA-N 0 0 185.267 1.437 50 0 ADAARN C[C@@H](C(=O)[O-])[NH+]1[C@H](C)CC[C@H]1C 38342273 168327926 /nfs/dbraw/zinc/32/79/26/168327926.db2.gz GQOWMXZFHLFMGN-PRJMDXOYSA-N 0 0 171.240 1.332 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[C@H]([NH3+])c1ccccc1 44196222 168328045 /nfs/dbraw/zinc/32/80/45/168328045.db2.gz OWJWPDFSPYKDDA-APPZFPTMSA-N 0 0 179.219 1.407 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[C@@H]([NH3+])c1ccccc1 44196225 168328047 /nfs/dbraw/zinc/32/80/47/168328047.db2.gz OWJWPDFSPYKDDA-VXNVDRBHSA-N 0 0 179.219 1.407 50 0 in-vitro ADAARN C[C@@H](C(=O)[O-])[N@H+](C)Cc1ccccc1 345752 168328386 /nfs/dbraw/zinc/32/83/86/168328386.db2.gz YEJHUOTUSORYPX-VIFPVBQESA-N 0 0 193.246 1.592 50 0 in-vitro ADAARN C[C@@H](C(N)=O)c1ccccc1 2044229 168329097 /nfs/dbraw/zinc/32/90/97/168329097.db2.gz DOZZSWAOPDYVLH-SSDOTTSWSA-N 0 0 149.193 1.275 50 0 ADAARN C[C@@H](C(=O)c1ccccc1)N(C)C 467 168329150 /nfs/dbraw/zinc/32/91/50/168329150.db2.gz KBHMHROOFHVLBA-VIFPVBQESA-N 0 0 177.247 1.819 50 0 in-man ADAARN C[C@@H](C1CC1)N(C)C(=O)C1CC1 58281735 168329402 /nfs/dbraw/zinc/32/94/02/168329402.db2.gz MEEIAFJREFFGNT-ZETCQYMHSA-N 0 0 167.252 1.653 50 0 ADAARN C[C@@H](C1CC1)N(C)C(=O)[C@@H]1CCCO1 40050543 168330922 /nfs/dbraw/zinc/33/09/22/168330922.db2.gz JPOQZOGCCYHJQE-WPRPVWTQSA-N 0 0 197.278 1.422 50 0 ADAARN C[C@@H](C1CC1)N(C)C(=O)[C@H]1C[C@H]1C 58419748 168331000 /nfs/dbraw/zinc/33/10/00/168331000.db2.gz QYDSULBYJDWSJL-WEDXCCLWSA-N 0 0 181.279 1.899 50 0 ADAARN C[C@@H](C1CCCCC1)S(N)(=O)=O 50350709 168331248 /nfs/dbraw/zinc/33/12/48/168331248.db2.gz FJTROUCOBVAGTO-ZETCQYMHSA-N 0 0 191.296 1.244 50 0 ADAARN C[C@@H](C1CC1)N(C)C(=O)[C@H]1CCCO1 40050545 168331494 /nfs/dbraw/zinc/33/14/94/168331494.db2.gz JPOQZOGCCYHJQE-WCBMZHEXSA-N 0 0 197.278 1.422 50 0 ADAARN C[C@@H](C1CC1)n1nccc1N 3394039 168331870 /nfs/dbraw/zinc/33/18/70/168331870.db2.gz AIWXJQQUPZCXOB-LURJTMIESA-N 0 0 151.213 1.436 50 0 in-vitro ADAARN C[C@@H](C1CC1)n1cc(N)cn1 40932289 168331910 /nfs/dbraw/zinc/33/19/10/168331910.db2.gz UXFXUYBPIDKIDK-LURJTMIESA-N 0 0 151.213 1.436 50 0 in-vitro ADAARN C[C@@H](C1CC1)n1cccn1 40932277 168332270 /nfs/dbraw/zinc/33/22/70/168332270.db2.gz ARKOSZWMDXMKAY-ZETCQYMHSA-N 0 0 136.198 1.854 50 0 ADAARN C[C@@H](C1CC1)N(C)C(=O)[C@@H]1C[C@H]1C 58419752 168332672 /nfs/dbraw/zinc/33/26/72/168332672.db2.gz QYDSULBYJDWSJL-KHQFGBGNSA-N 0 0 181.279 1.899 50 0 ADAARN C[C@@H](CC(=O)[O-])C1CC[NH2+]CC1 72208250 168333443 /nfs/dbraw/zinc/33/34/43/168333443.db2.gz IWWZSCISJMQRGU-ZETCQYMHSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@@H](CC(=O)[O-])[N@@H+]1CCCC[C@H]1C 35751238 168335032 /nfs/dbraw/zinc/33/50/32/168335032.db2.gz LICCVDJZFCJLHJ-BDAKNGLRSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@@H](CC(=O)[O-])[NH2+]Cc1ccccc1 4262532 168335283 /nfs/dbraw/zinc/33/52/83/168335283.db2.gz QIXZNMWEYBPTEQ-VIFPVBQESA-N 0 0 193.246 1.639 50 0 ADAARN C[C@@H](CC(=O)[O-])[NH+]1CCCCCC1 19091965 168335633 /nfs/dbraw/zinc/33/56/33/168335633.db2.gz KDBUNGNZEYBRRK-VIFPVBQESA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN C[C@@H](CC(=O)[O-])[C@H]1CCC[NH2+]C1 72208230 168335637 /nfs/dbraw/zinc/33/56/37/168335637.db2.gz DXUVFXUATDRNTO-YUMQZZPRSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@@H](CC(N)=O)CC(C)(C)C 17408428 168335648 /nfs/dbraw/zinc/33/56/48/168335648.db2.gz SBSCDYTYNSHRIX-ZETCQYMHSA-N 0 0 157.257 1.934 50 0 in-vitro ADAARN C[C@@H](CC(N)=S)n1cccn1 12394397 168335794 /nfs/dbraw/zinc/33/57/94/168335794.db2.gz FKQSAQQUIFVYHF-LURJTMIESA-N 0 0 169.253 1.120 50 0 ADAARN C[C@@H](CC(=O)[O-])[C@@H]1CCC[NH2+]C1 72208228 168335818 /nfs/dbraw/zinc/33/58/18/168335818.db2.gz DXUVFXUATDRNTO-JGVFFNPUSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@@H](CC(N)=O)c1ccccc1 270432 168335984 /nfs/dbraw/zinc/33/59/84/168335984.db2.gz JUVMQASSLFSYIO-QMMMGPOBSA-N 0 0 163.220 1.666 50 0 ADAARN C[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] 82855570 168336041 /nfs/dbraw/zinc/33/60/41/168336041.db2.gz MVFMEHOBPSVMRI-ZETCQYMHSA-N 0 0 171.240 1.097 50 0 ADAARN C[C@@H](CC(=O)[O-])[NH+]1CCCCC1 19092785 168336386 /nfs/dbraw/zinc/33/63/86/168336386.db2.gz JTTZPHBCJGTUME-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@@H](C)C1 35751422 168336438 /nfs/dbraw/zinc/33/64/38/168336438.db2.gz MLOBZWDEVQJGKJ-BDAKNGLRSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@@H](CCC(=O)[O-])[NH+]1CCCCC1 19093341 168336908 /nfs/dbraw/zinc/33/69/08/168336908.db2.gz SVLPDZLNYJZNFR-VIFPVBQESA-N 0 0 185.267 1.726 50 0 ADAARN C[C@@H](CCC[C@@H](C)[NH3+])C(=O)[O-] 39039232 168336993 /nfs/dbraw/zinc/33/69/93/168336993.db2.gz ATSLSWOIVSIEJW-NKWVEPMBSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN C[C@@H](CCC(=O)[O-])[NH+]1CCCC1 13483586 168337593 /nfs/dbraw/zinc/33/75/93/168337593.db2.gz OBVUMCJLQKMUKG-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@@H](CCO)NC(=O)OC(C)(C)C 21993384 168338726 /nfs/dbraw/zinc/33/87/26/168338726.db2.gz JSZOAOLSEKSNTD-ZETCQYMHSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN C[C@@H](CCO)c1ccncc1 8701013 168339176 /nfs/dbraw/zinc/33/91/76/168339176.db2.gz VKOPEJPOJZWHCY-QMMMGPOBSA-N 0 0 151.209 1.568 50 0 ADAARN C[C@@H](CCO)CCCC(C)(C)O 2043543 168339272 /nfs/dbraw/zinc/33/92/72/168339272.db2.gz FPCCDPXRNNVUOM-SECBINFHSA-N 0 0 174.284 1.946 50 0 endogenous,in-man ADAARN C[C@@H](CCNC(N)=O)c1ccccc1 60394273 168339378 /nfs/dbraw/zinc/33/93/78/168339378.db2.gz ASAFKSOZJWWMNN-VIFPVBQESA-N 0 0 192.262 1.849 50 0 in-vitro ADAARN C[C@@H](CCO)C(F)(F)F 1709839 168339579 /nfs/dbraw/zinc/33/95/79/168339579.db2.gz JHKAMWUCXKBJBI-BYPYZUCNSA-N 0 0 142.120 1.567 50 0 ADAARN C[C@@H](CCO)OCc1ccccc1 96300519 168339616 /nfs/dbraw/zinc/33/96/16/168339616.db2.gz SEINCOLPXCLPDL-JTQLQIEISA-N 0 0 180.247 1.974 50 0 in-vitro ADAARN C[C@@H](CN(C)N)c1ccccc1 44125480 168342063 /nfs/dbraw/zinc/34/20/63/168342063.db2.gz ZPEWGYIHJYQNTO-VIFPVBQESA-N 0 0 164.252 1.596 50 0 ADAARN C[C@@H](C[NH+]1CCCCCC1)C(=O)[O-] 35759304 168347146 /nfs/dbraw/zinc/34/71/46/168347146.db2.gz RHOKWVGHGGCTRW-VIFPVBQESA-N 0 0 185.267 1.583 50 0 ADAARN C[C@@H](C[NH+]1CCCCC1)C(=O)[O-] 3882883 168347189 /nfs/dbraw/zinc/34/71/89/168347189.db2.gz FNXJEHJSDJHSFC-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN C[C@@H](C[N@@H+]1CCC[C@@H](C)C1)C(=O)[O-] 101308366 168347242 /nfs/dbraw/zinc/34/72/42/168347242.db2.gz JGMDXBMPZJSQPU-BDAKNGLRSA-N 0 0 185.267 1.439 50 0 ADAARN C[C@@H](C[N@@H+]1CCCC[C@H]1C)C(=O)[O-] 242722886 168347398 /nfs/dbraw/zinc/34/73/98/168347398.db2.gz XYBWCTWNHKLUSM-DTWKUNHWSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@@H](C[N@@H+]1CCCC[C@@H]1C)C(=O)[O-] 101308989 168347466 /nfs/dbraw/zinc/34/74/66/168347466.db2.gz XYBWCTWNHKLUSM-IUCAKERBSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@@H](CO)CC(F)F 299805424 168347840 /nfs/dbraw/zinc/34/78/40/168347840.db2.gz NMYLISNJHOJHAB-SCSAIBSYSA-N 0 0 124.130 1.270 50 0 ADAARN C[C@@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 6487213 168347870 /nfs/dbraw/zinc/34/78/70/168347870.db2.gz MHNYZRMMCUVHAA-VIFPVBQESA-N 0 0 193.246 1.497 50 0 in-vitro ADAARN C[C@@H](CO)C(C)(C)C 5368226 168347976 /nfs/dbraw/zinc/34/79/76/168347976.db2.gz IWWVOLGZHKFWKK-LURJTMIESA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN C[C@@H](CO)CNC(=O)OC(C)(C)C 34545962 168348050 /nfs/dbraw/zinc/34/80/50/168348050.db2.gz BDAXTHWMUZLOHK-SSDOTTSWSA-N 0 0 189.255 1.140 50 0 in-vitro ADAARN C[C@@H](CO)CC(F)(F)F 14611394 168348399 /nfs/dbraw/zinc/34/83/99/168348399.db2.gz SSXCXTKPQAFQAP-SCSAIBSYSA-N 0 0 142.120 1.567 50 0 in-vitro ADAARN C[C@@H](CO)C1CCC1 82022094 168348611 /nfs/dbraw/zinc/34/86/11/168348611.db2.gz KXVVMLKYZIOIFO-LURJTMIESA-N 0 0 114.188 1.415 50 0 ADAARN C[C@@H](CO)COc1ccccc1 34545727 168348777 /nfs/dbraw/zinc/34/87/77/168348777.db2.gz HOYHKDKMKABFBG-VIFPVBQESA-N 0 0 166.220 1.694 50 0 in-vitro ADAARN C[C@@H](CO)CC1CCOCC1 82764614 168349096 /nfs/dbraw/zinc/34/90/96/168349096.db2.gz IRTYHWVHQHWFET-MRVPVSSYSA-N 0 0 158.241 1.432 50 0 in-vitro ADAARN C[C@@H](CO)C(F)(F)F 36466088 168349318 /nfs/dbraw/zinc/34/93/18/168349318.db2.gz GPEPNXRUEOKKDO-VKHMYHEASA-N 0 0 128.093 1.177 50 0 in-vitro ADAARN C[C@@H](CO)C1CC1 60272361 168349465 /nfs/dbraw/zinc/34/94/65/168349465.db2.gz OVXXOYNXYWNSJE-YFKPBYRVSA-N 0 0 100.161 1.025 50 0 in-vitro ADAARN C[C@@H](CO)NC(=O)CCC1CCCC1 35204571 168350307 /nfs/dbraw/zinc/35/03/07/168350307.db2.gz AYQLYWOIKMGGLC-VIFPVBQESA-N 0 0 199.294 1.454 50 0 ADAARN C[C@@H](CO)Cc1ccccc1 1628464 168350383 /nfs/dbraw/zinc/35/03/83/168350383.db2.gz LTZKHYYXQWNXPU-SECBINFHSA-N 0 0 150.221 1.858 50 0 ADAARN C[C@@H](CO)NC(=O)Nc1ccccc1 12972284 168351138 /nfs/dbraw/zinc/35/11/38/168351138.db2.gz RDGWTKAUZRRFCY-QMMMGPOBSA-N 0 0 194.234 1.189 50 0 ADAARN C[C@@H](CO)OCc1ccccc1 14679769 168351978 /nfs/dbraw/zinc/35/19/78/168351978.db2.gz BWCRDMRLKBPUTD-VIFPVBQESA-N 0 0 166.220 1.584 50 0 in-vitro ADAARN C[C@@H](C[C@H]([NH3+])C(=O)[O-])c1ccccc1 4202379 168352127 /nfs/dbraw/zinc/35/21/27/168352127.db2.gz ZZHGQIHRAUVHOE-WPRPVWTQSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@@H](C[C@H]1CCC[NH2+]C1)C(=O)[O-] 82028951 168352140 /nfs/dbraw/zinc/35/21/40/168352140.db2.gz UTPBQJNEULCGHM-JGVFFNPUSA-N 0 0 171.240 1.097 50 0 ADAARN C[C@@H](C[C@@H]([NH3+])C(=O)[O-])c1ccccc1 4204152 168352178 /nfs/dbraw/zinc/35/21/78/168352178.db2.gz ZZHGQIHRAUVHOE-WCBMZHEXSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@@H](CO)OC[C@H](C)OC(C)(C)C 14807008 168352237 /nfs/dbraw/zinc/35/22/37/168352237.db2.gz GYIXQTJAIAZSHP-IUCAKERBSA-N 0 0 190.283 1.587 50 0 ADAARN C[C@@H](CO)c1ccc(F)cc1 39088571 168352340 /nfs/dbraw/zinc/35/23/40/168352340.db2.gz DLIGEPKOWMTQQI-ZETCQYMHSA-N 0 0 154.184 1.922 50 0 in-vitro ADAARN C[C@@H](CO)OCCc1ccccc1 238855278 168352374 /nfs/dbraw/zinc/35/23/74/168352374.db2.gz RFDCOTSKXUXSCX-JTQLQIEISA-N 0 0 180.247 1.627 50 0 ADAARN C[C@@H](CS(N)(=O)=O)c1ccccc1 50350613 168352482 /nfs/dbraw/zinc/35/24/82/168352482.db2.gz HXLOQIXEAPZOSG-QMMMGPOBSA-N 0 0 199.275 1.079 50 0 in-vitro ADAARN C[C@@H](CO)OC[C@@H](C)OC(C)(C)C 14807001 168352706 /nfs/dbraw/zinc/35/27/06/168352706.db2.gz GYIXQTJAIAZSHP-DTWKUNHWSA-N 0 0 190.283 1.587 50 0 ADAARN C[C@@H](C[C@@H]1CCCC[NH2+]1)C(=O)[O-] 107333091 168352857 /nfs/dbraw/zinc/35/28/57/168352857.db2.gz VKKXWBSMRNMYOG-YUMQZZPRSA-N 0 0 171.240 1.239 50 0 ADAARN C[C@@H](C[C@H]1CCCC[NH2+]1)C(=O)[O-] 107333096 168353016 /nfs/dbraw/zinc/35/30/16/168353016.db2.gz VKKXWBSMRNMYOG-JGVFFNPUSA-N 0 0 171.240 1.239 50 0 ADAARN C[C@@H](CO)[C@H]1CC[C@@H](C)[C@H](O)C1 253375916 168353140 /nfs/dbraw/zinc/35/31/40/168353140.db2.gz RKCNERCHRYXYPR-XFWSIPNHSA-N 0 0 172.268 1.412 50 0 ADAARN C[C@@H](C[C@@H]1CCC[NH2+]C1)C(=O)[O-] 82028949 168353357 /nfs/dbraw/zinc/35/33/57/168353357.db2.gz UTPBQJNEULCGHM-YUMQZZPRSA-N 0 0 171.240 1.097 50 0 ADAARN C[C@@H](CO[C@H](C)CO)OC(C)(C)C 14807012 168353484 /nfs/dbraw/zinc/35/34/84/168353484.db2.gz GYIXQTJAIAZSHP-BDAKNGLRSA-N 0 0 190.283 1.587 50 0 ADAARN C[C@@H](CO)Oc1ccccc1 2038043 168353582 /nfs/dbraw/zinc/35/35/82/168353582.db2.gz LOJHHQNEBFCTQK-QMMMGPOBSA-N 0 0 152.193 1.446 50 0 ADAARN C[C@@H](CO)c1ccccn1 34549831 168353640 /nfs/dbraw/zinc/35/36/40/168353640.db2.gz OXZXELXVPQSDGR-ZETCQYMHSA-N 0 0 137.182 1.177 50 0 in-vitro ADAARN C[C@@H](Cc1ccccc1)C(N)=O 55128 168353836 /nfs/dbraw/zinc/35/38/36/168353836.db2.gz NEDLYQXZCPTKOD-QMMMGPOBSA-N 0 0 163.220 1.351 50 0 ADAARN C[C@@H](Cc1ccccc1)NC=O 325 168353912 /nfs/dbraw/zinc/35/39/12/168353912.db2.gz SGSYPSYCGPLSML-VIFPVBQESA-N 0 0 163.220 1.364 50 0 in-man ADAARN C[C@@H](Cc1ccoc1)NC(=O)C1CC1 206660911 168353924 /nfs/dbraw/zinc/35/39/24/168353924.db2.gz MWZBHEYBSDBHAA-QMMMGPOBSA-N 0 0 193.246 1.737 50 0 ADAARN C[C@@H](Cc1ccccc1)[NH2+]CC(=O)[O-] 59566902 168354005 /nfs/dbraw/zinc/35/40/05/168354005.db2.gz XPTBRKLVMIHPSD-VIFPVBQESA-N 0 0 193.246 1.292 50 0 ADAARN C[C@@H](Cc1ccccc1)NC(N)=S 2390398 168354222 /nfs/dbraw/zinc/35/42/22/168354222.db2.gz VPPYIQDUSLZZII-QMMMGPOBSA-N 0 0 194.303 1.451 50 0 ADAARN C[C@@H](Cc1ccccc1)C(=O)N(C)C 409773 168354381 /nfs/dbraw/zinc/35/43/81/168354381.db2.gz IAAIMIULTLQXBS-JTQLQIEISA-N 0 0 191.274 1.953 50 0 ADAARN C[C@@H](Cc1ccc2c(c1)OCO2)NO 2564754 168354403 /nfs/dbraw/zinc/35/44/03/168354403.db2.gz FNDCTJYFKOQGTL-ZETCQYMHSA-N 0 0 195.218 1.325 50 0 in-vitro ADAARN C[C@@H](Cc1ccccc1)N(C)C=O 6021034 168354544 /nfs/dbraw/zinc/35/45/44/168354544.db2.gz GLSMSUZWTDVJMA-JTQLQIEISA-N 0 0 177.247 1.706 50 0 in-vitro ADAARN C[C@@H](Cc1ccccc1)NN 19166939 168354759 /nfs/dbraw/zinc/35/47/59/168354759.db2.gz VXTWEDPZMSVFEF-QMMMGPOBSA-N 0 0 150.225 1.081 50 0 in-man ADAARN C[C@@H](Cc1ccccc1)NC(N)=O 1712458 168354910 /nfs/dbraw/zinc/35/49/10/168354910.db2.gz MINRAHHYKBIQPJ-QMMMGPOBSA-N 0 0 178.235 1.286 50 0 ADAARN C[C@@H](Cc1ccco1)NC(=O)C1CC1 44443785 168355033 /nfs/dbraw/zinc/35/50/33/168355033.db2.gz DOXVHBIBRZBHAG-QMMMGPOBSA-N 0 0 193.246 1.737 50 0 ADAARN C[C@@H](F)c1cc(N)n[nH]1 95644386 168356584 /nfs/dbraw/zinc/35/65/84/168356584.db2.gz FARUXUWYPBJAIM-GSVOUGTGSA-N 0 0 129.138 1.022 50 0 ADAARN C[C@@H](N)C(=O)OCc1ccccc1 34936500 168357715 /nfs/dbraw/zinc/35/77/15/168357715.db2.gz YGYLYUIRSJSFJS-MRVPVSSYSA-N 0 0 179.219 1.077 50 0 in-vitro ADAARN C[C@@H]([NH3+])CCC[C@@H](C)C(=O)[O-] 39039233 168363214 /nfs/dbraw/zinc/36/32/14/168363214.db2.gz ATSLSWOIVSIEJW-RNFRBKRXSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN C[C@@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccc1 510334 168365849 /nfs/dbraw/zinc/36/58/49/168365849.db2.gz ZDAUYOUNAWHYCG-PSASIEDQSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@@H]([NH3+])[C@H](CC(=O)[O-])c1ccccc1 510336 168368747 /nfs/dbraw/zinc/36/87/47/168368747.db2.gz ZDAUYOUNAWHYCG-SCZZXKLOSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@@H]([NH3+])c1ccc(C(=O)[O-])cc1 19722170 168370885 /nfs/dbraw/zinc/37/08/85/168370885.db2.gz NDMBVGSUFFPAFE-ZCFIWIBFSA-N 0 0 165.192 1.405 50 0 in-vitro ADAARN C[C@@H](N)c1nc(C(F)(F)F)no1 82873168 168371270 /nfs/dbraw/zinc/37/12/70/168371270.db2.gz OLFUZLGSBDUCKG-UWTATZPHSA-N 0 0 181.117 1.108 50 0 ADAARN C[C@@H](N)c1nc(-c2ccncc2)no1 19089591 168371608 /nfs/dbraw/zinc/37/16/08/168371608.db2.gz QGJJFECXVDIPCW-ZCFIWIBFSA-N 0 0 190.206 1.151 50 0 ADAARN C[C@@H](N)c1nc(C2CCCC2)no1 37756549 168372010 /nfs/dbraw/zinc/37/20/10/168372010.db2.gz VGIMDPSRUOEZRT-ZCFIWIBFSA-N 0 0 181.239 1.747 50 0 in-vitro ADAARN C[C@@H]([NH3+])c1ccccc1C(=O)[O-] 38916115 168372094 /nfs/dbraw/zinc/37/20/94/168372094.db2.gz KYZTUNCFUQURFU-ZCFIWIBFSA-N 0 0 165.192 1.405 50 0 in-vitro ADAARN C[C@@H](N)c1nc(-c2ccccc2)no1 8729105 168372369 /nfs/dbraw/zinc/37/23/69/168372369.db2.gz DTIGPHKXQOPZJJ-SSDOTTSWSA-N 0 0 189.218 1.756 50 0 ADAARN C[C@@H](N)c1nc(-c2cccnc2)no1 4503370 168372451 /nfs/dbraw/zinc/37/24/51/168372451.db2.gz SKYPROWPCJGPQF-ZCFIWIBFSA-N 0 0 190.206 1.151 50 0 in-vitro ADAARN C[C@@H](N)c1nc(-c2ccccn2)no1 6801305 168372792 /nfs/dbraw/zinc/37/27/92/168372792.db2.gz HYOVNPOQTSTAQV-ZCFIWIBFSA-N 0 0 190.206 1.151 50 0 ADAARN C[C@@H](N)c1nc(C(C)(C)C)no1 21015599 168373010 /nfs/dbraw/zinc/37/30/10/168373010.db2.gz DPDGWAPICYFNTM-RXMQYKEDSA-N 0 0 169.228 1.387 50 0 in-vitro ADAARN C[C@@H](NC(=O)C(C)(C)C)[C@H]1CCCO1 20550572 168374051 /nfs/dbraw/zinc/37/40/51/168374051.db2.gz NXAHTVYUPPNVSU-RKDXNWHRSA-N 0 0 199.294 1.716 50 0 ADAARN C[C@@H](N)c1nnc(-c2ccccc2)o1 11586076 168374805 /nfs/dbraw/zinc/37/48/05/168374805.db2.gz VGJUTEOWTIPELS-SSDOTTSWSA-N 0 0 189.218 1.756 50 0 ADAARN C[C@@H](NC(=O)C(C)(C)C)[C@@H]1CCCO1 20550568 168375704 /nfs/dbraw/zinc/37/57/04/168375704.db2.gz NXAHTVYUPPNVSU-BDAKNGLRSA-N 0 0 199.294 1.716 50 0 ADAARN C[C@@H](N)c1nc2ccccc2o1 34939373 168375826 /nfs/dbraw/zinc/37/58/26/168375826.db2.gz RAMYOLVPQWSXTB-ZCFIWIBFSA-N 0 0 162.192 1.848 50 0 in-vitro ADAARN C[C@@H](NC(=O)[C@H]1CCCO1)C1CC1 13021096 168376467 /nfs/dbraw/zinc/37/64/67/168376467.db2.gz IEOQQSJMUXNGRW-VXNVDRBHSA-N 0 0 183.251 1.080 50 0 ADAARN C[C@@H](NC(=O)C1CC1)[C@H]1CCCO1 20550588 168376512 /nfs/dbraw/zinc/37/65/12/168376512.db2.gz NBKOIXVNLQLNAZ-VXNVDRBHSA-N 0 0 183.251 1.080 50 0 ADAARN C[C@@H](NC(=O)C1CC1)c1ccncc1 6715322 168376562 /nfs/dbraw/zinc/37/65/62/168376562.db2.gz PPMHBOMNNPIANT-MRVPVSSYSA-N 0 0 190.246 1.669 50 0 ADAARN C[C@@H](NC(N)=O)c1ccccc1 1653878 168376600 /nfs/dbraw/zinc/37/66/00/168376600.db2.gz ALVBVEKNACPPAB-SSDOTTSWSA-N 0 0 164.208 1.416 50 0 ADAARN C[C@@H](NC(=O)NC1CC1)[C@H]1CCCO1 58264972 168376625 /nfs/dbraw/zinc/37/66/25/168376625.db2.gz NNQIBCNVLFDXIH-VXNVDRBHSA-N 0 0 198.266 1.016 50 0 ADAARN C[C@@H](NC(=O)c1ccncc1)C1CC1 12847946 168376638 /nfs/dbraw/zinc/37/66/38/168376638.db2.gz ISBRAPLZYIAMQF-MRVPVSSYSA-N 0 0 190.246 1.610 50 0 ADAARN C[C@@H](NC(=O)C1CC1)c1ccco1 32739479 168376728 /nfs/dbraw/zinc/37/67/28/168376728.db2.gz WGPCLKVBCGJGCE-SSDOTTSWSA-N 0 0 179.219 1.867 50 0 ADAARN C[C@@H](NC(=O)Nc1ncco1)C1CC1 95942351 168376764 /nfs/dbraw/zinc/37/67/64/168376764.db2.gz BPTRNXPIZXQMLM-ZCFIWIBFSA-N 0 0 195.222 1.595 50 0 ADAARN C[C@@H](NC(N)=S)c1ccccc1 72073 168376902 /nfs/dbraw/zinc/37/69/02/168376902.db2.gz XTFIWYQHNZIYCQ-SSDOTTSWSA-N 0 0 180.276 1.581 50 0 in-vitro ADAARN C[C@@H](NC(=O)C1CCC1)[C@H]1CCCO1 12383251 168376927 /nfs/dbraw/zinc/37/69/27/168376927.db2.gz ARJGGEBMIWOUIW-PSASIEDQSA-N 0 0 197.278 1.470 50 0 ADAARN C[C@@H](NC(=O)C1CCC1)[C@@H]1CCCO1 12383249 168376964 /nfs/dbraw/zinc/37/69/64/168376964.db2.gz ARJGGEBMIWOUIW-SCZZXKLOSA-N 0 0 197.278 1.470 50 0 ADAARN C[C@@H](NC(=O)C1CC1)[C@@H]1CCCO1 20550584 168377185 /nfs/dbraw/zinc/37/71/85/168377185.db2.gz NBKOIXVNLQLNAZ-APPZFPTMSA-N 0 0 183.251 1.080 50 0 ADAARN C[C@@H](NC(=O)[C@@H]1CCCO1)C1CC1 13021092 168377210 /nfs/dbraw/zinc/37/72/10/168377210.db2.gz IEOQQSJMUXNGRW-APPZFPTMSA-N 0 0 183.251 1.080 50 0 ADAARN C[C@@H](NC(=S)NN)c1ccccc1 20426625 168377395 /nfs/dbraw/zinc/37/73/95/168377395.db2.gz VPKCPEZYVHRLEP-SSDOTTSWSA-N 0 0 195.291 1.085 50 0 ADAARN C[C@@H](NC(=O)NC1CC1)[C@@H]1CCCO1 58264970 168377622 /nfs/dbraw/zinc/37/76/22/168377622.db2.gz NNQIBCNVLFDXIH-APPZFPTMSA-N 0 0 198.266 1.016 50 0 ADAARN C[C@@H](NC(=O)c1cnccn1)C1CC1 12852757 168377754 /nfs/dbraw/zinc/37/77/54/168377754.db2.gz NFONXZUQYKJLSA-SSDOTTSWSA-N 0 0 191.234 1.005 50 0 ADAARN C[C@@H](NC(=O)c1cccnc1)C1CC1 13016837 168377792 /nfs/dbraw/zinc/37/77/92/168377792.db2.gz PNLMBGDNSVPCBC-MRVPVSSYSA-N 0 0 190.246 1.610 50 0 ADAARN C[C@@H](NC(=O)c1ccccn1)C1CC1 13016831 168377807 /nfs/dbraw/zinc/37/78/07/168377807.db2.gz SFVAMTXMAGFTBK-MRVPVSSYSA-N 0 0 190.246 1.610 50 0 ADAARN C[C@@H](NC(=O)c1ccco1)C1CC1 32748159 168377885 /nfs/dbraw/zinc/37/78/85/168377885.db2.gz JVISNFBNEXKQQD-SSDOTTSWSA-N 0 0 179.219 1.808 50 0 ADAARN C[C@@H](NC(=O)C1CC1)c1cccnc1 58277866 168377926 /nfs/dbraw/zinc/37/79/26/168377926.db2.gz XMSIZXIEDPYJDR-MRVPVSSYSA-N 0 0 190.246 1.669 50 0 ADAARN C[C@@H](NC1CC1)C(=O)OC(C)(C)C 83824027 168378212 /nfs/dbraw/zinc/37/82/12/168378212.db2.gz SFAKZGKYNSDTOR-SSDOTTSWSA-N 0 0 185.267 1.469 50 0 ADAARN C[C@@H]([NH2+]CC(=O)[O-])c1ccccc1 20376237 168378467 /nfs/dbraw/zinc/37/84/67/168378467.db2.gz RFEBVEWGRABHPU-MRVPVSSYSA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN C[C@@H](NCC(F)(F)F)C1CC1 3389666 168378569 /nfs/dbraw/zinc/37/85/69/168378569.db2.gz OHRMZVJKNLPGPX-RXMQYKEDSA-N 0 0 167.174 1.937 50 0 in-vitro ADAARN C[C@@H](NC=O)c1ccccc1 410010 168378677 /nfs/dbraw/zinc/37/86/77/168378677.db2.gz CDHCCWRMWKZBGE-MRVPVSSYSA-N 0 0 149.193 1.494 50 0 ADAARN C[C@@H]([NH2+]CC(=O)[O-])C1CCCCC1 37250946 168378827 /nfs/dbraw/zinc/37/88/27/168378827.db2.gz JYRSJAODXORCJO-MRVPVSSYSA-N 0 0 185.267 1.629 50 0 in-vitro ADAARN C[C@@H](NC=O)C1CCCCC1 80729793 168379902 /nfs/dbraw/zinc/37/99/02/168379902.db2.gz BQXZBAWEAZIXPW-MRVPVSSYSA-N 0 0 155.241 1.701 50 0 ADAARN C[C@@H]([NH2+]CCC(=O)[O-])c1ccccc1 3683269 168380379 /nfs/dbraw/zinc/38/03/79/168380379.db2.gz QYOGWZCNJDREPR-SECBINFHSA-N 0 0 193.246 1.812 50 0 in-vitro ADAARN C[C@@H](NCC(F)F)c1ccn(C)n1 47474230 168381678 /nfs/dbraw/zinc/38/16/78/168381678.db2.gz YFOPOAQPULRYGU-ZCFIWIBFSA-N 0 0 189.209 1.336 50 0 ADAARN C[C@@H](NCC(F)F)c1cnn(C)c1 47474215 168381694 /nfs/dbraw/zinc/38/16/94/168381694.db2.gz CZEODANSELVHHC-ZCFIWIBFSA-N 0 0 189.209 1.336 50 0 ADAARN C[C@@H]([NH2+]CC1CCCCC1)C(=O)[O-] 35388642 168382007 /nfs/dbraw/zinc/38/20/07/168382007.db2.gz WJKDLPNPTVIUID-MRVPVSSYSA-N 0 0 185.267 1.629 50 0 ADAARN C[C@@H]([NH2+]Cc1ccc(F)cc1)C(=O)[O-] 19787701 168382873 /nfs/dbraw/zinc/38/28/73/168382873.db2.gz LEHHULZCRCOQED-SSDOTTSWSA-N 0 0 197.209 1.388 50 0 in-vitro ADAARN C[C@@H](NO)c1cccnc1 6733580 168382889 /nfs/dbraw/zinc/38/28/89/168382889.db2.gz SBYDBORWSVDNMI-ZCFIWIBFSA-N 0 0 138.170 1.121 50 0 in-vitro ADAARN C[C@@H](NO)c1ccccc1 6744250 168383151 /nfs/dbraw/zinc/38/31/51/168383151.db2.gz RRJRFNUPXQLYHX-SSDOTTSWSA-N 0 0 137.182 1.726 50 0 in-vitro ADAARN C[C@@H]([NH2+]Cc1cccc(F)c1)C(=O)[O-] 19787698 168383607 /nfs/dbraw/zinc/38/36/07/168383607.db2.gz LEVMPCLFKMFMNU-SSDOTTSWSA-N 0 0 197.209 1.388 50 0 in-vitro ADAARN C[C@@H](NN)C1CCCCC1 19168791 168383784 /nfs/dbraw/zinc/38/37/84/168383784.db2.gz RUKUORIYNWXLFZ-SSDOTTSWSA-N 0 0 142.246 1.419 50 0 ADAARN C[C@@H](NN)c1ccc(Cl)cc1 19275369 168383826 /nfs/dbraw/zinc/38/38/26/168383826.db2.gz QXLKYXDLZKCALY-ZCFIWIBFSA-N 0 0 170.643 1.864 50 0 in-vitro ADAARN C[C@@H](NS(C)(=O)=O)c1ccccc1 258633 168383874 /nfs/dbraw/zinc/38/38/74/168383874.db2.gz SHEXGLJFVVRUCZ-MRVPVSSYSA-N 0 0 199.275 1.297 50 0 in-vitro ADAARN C[C@@H](NO)c1ccc(F)cc1 19728786 168383963 /nfs/dbraw/zinc/38/39/63/168383963.db2.gz UDGVTTIVLBBJBC-ZCFIWIBFSA-N 0 0 155.172 1.866 50 0 in-vitro ADAARN C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] 129356 168384167 /nfs/dbraw/zinc/38/41/67/168384167.db2.gz RLIHXKPTGKETCC-MRVPVSSYSA-N 0 0 179.219 1.249 50 0 in-vitro ADAARN C[C@@H](NO)c1ccc2c(c1)OCO2 6744266 168384479 /nfs/dbraw/zinc/38/44/79/168384479.db2.gz WWRLSUUKNVPKEX-ZCFIWIBFSA-N 0 0 181.191 1.455 50 0 in-vitro ADAARN C[C@@H](NN)c1ccccc1 19167353 168384567 /nfs/dbraw/zinc/38/45/67/168384567.db2.gz HHRZAEJMHSGZNP-SSDOTTSWSA-N 0 0 136.198 1.211 50 0 in-man ADAARN C[C@@H](NO)c1ccco1 6744114 168384626 /nfs/dbraw/zinc/38/46/26/168384626.db2.gz YZFFDDLGEYKSJI-RXMQYKEDSA-N 0 0 127.143 1.319 50 0 ADAARN C[C@@H]([NH2+]Cc1ccccc1F)C(=O)[O-] 19787695 168384688 /nfs/dbraw/zinc/38/46/88/168384688.db2.gz YYOCWDLZXWUQFD-SSDOTTSWSA-N 0 0 197.209 1.388 50 0 ADAARN C[C@@H]([NH2+][C@H](C)c1ccccc1)C(=O)[O-] 49353082 168385742 /nfs/dbraw/zinc/38/57/42/168385742.db2.gz BRRAMKXUBQCNIZ-RKDXNWHRSA-N 0 0 193.246 1.810 50 0 ADAARN C[C@@H](O)C(=O)C1(C)CCCCC1 212767435 168386775 /nfs/dbraw/zinc/38/67/75/168386775.db2.gz ZWFZXQRNARHPCA-MRVPVSSYSA-N 0 0 170.252 1.907 50 0 in-vitro ADAARN C[C@@H](O)C(C)(C)C 1587719 168387021 /nfs/dbraw/zinc/38/70/21/168387021.db2.gz DFOXKPDFWGNLJU-RXMQYKEDSA-N 0 0 102.177 1.413 50 0 in-vitro,metabolite ADAARN C[C@@H](O)/C=C\c1cccnc1 4729545 168387056 /nfs/dbraw/zinc/38/70/56/168387056.db2.gz UFKIEVRTMVECLD-PULIVWKDSA-N 0 0 149.193 1.476 50 0 ADAARN C[C@@H](O)C(=O)Nc1ccccc1 2042828 168387145 /nfs/dbraw/zinc/38/71/45/168387145.db2.gz NXHFPNVCAZMTSG-SSDOTTSWSA-N 0 0 165.192 1.006 50 0 in-vitro ADAARN C[C@@H](O)C(=O)N(C)c1ccccc1 8613679 168387261 /nfs/dbraw/zinc/38/72/61/168387261.db2.gz YOZNZNZSJNNALS-MRVPVSSYSA-N 0 0 179.219 1.030 50 0 in-vitro ADAARN C[C@@H](O)/C=C/c1ccncc1 245419 168387357 /nfs/dbraw/zinc/38/73/57/168387357.db2.gz PTUMRDMEAMXLMC-UFUPEUMYSA-N 0 0 149.193 1.476 50 0 ADAARN C[C@@H](O)/C=C/c1ccccn1 492940 168387499 /nfs/dbraw/zinc/38/74/99/168387499.db2.gz ZNQLIHBCMOTDLX-HQZHTGGTSA-N 0 0 149.193 1.476 50 0 ADAARN C[C@@H](Nc1nccs1)n1cncn1 12338577 168387750 /nfs/dbraw/zinc/38/77/50/168387750.db2.gz UOCWBJDDACXWBZ-LURJTMIESA-N 0 0 195.251 1.365 50 0 ADAARN C[C@@H](O)C(=O)c1c[nH]c2ccccc12 101127444 168387819 /nfs/dbraw/zinc/38/78/19/168387819.db2.gz NMKWQEPJWHWJLU-SSDOTTSWSA-N 0 0 189.214 1.731 50 0 in-vitro ADAARN C[C@@H](O)C(Cl)(Cl)Cl 1722613 168387955 /nfs/dbraw/zinc/38/79/55/168387955.db2.gz HCMBPASAOZIEDZ-UWTATZPHSA-N 0 0 163.431 1.737 50 0 in-vitro ADAARN C[C@@H](O)CC1CC1 82999800 168388527 /nfs/dbraw/zinc/38/85/27/168388527.db2.gz KNQQUHYWTTUEQJ-RXMQYKEDSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@@H](O)C1=CCCCO1 43198797 168388532 /nfs/dbraw/zinc/38/85/32/168388532.db2.gz XGSNBVVNQSUQIS-ZCFIWIBFSA-N 0 0 128.171 1.062 50 0 ADAARN C[C@@H](O)C(F)(F)C(F)(F)F 2584331 168388728 /nfs/dbraw/zinc/38/87/28/168388728.db2.gz BUGIAHXXBFVPGW-UWTATZPHSA-N 0 0 164.073 1.565 50 0 in-vitro ADAARN C[C@@H](O)CC(C)(C)C 2504415 168388736 /nfs/dbraw/zinc/38/87/36/168388736.db2.gz OIBKGNPMOMMSSI-ZCFIWIBFSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN C[C@@H](O)CCCc1ccncc1 8701061 168388812 /nfs/dbraw/zinc/38/88/12/168388812.db2.gz OBMGDZZUIFRNPU-SECBINFHSA-N 0 0 165.236 1.785 50 0 ADAARN C[C@@H](O)C1CCCCC1 2045405 168388832 /nfs/dbraw/zinc/38/88/32/168388832.db2.gz JMSUNAQVHOHLMX-SSDOTTSWSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN C[C@@H](O)CC(F)(F)F 16082633 168388906 /nfs/dbraw/zinc/38/89/06/168388906.db2.gz MZYWEUWEIXJBPQ-GSVOUGTGSA-N 0 0 128.093 1.320 50 0 in-vitro ADAARN C[C@@H](O)CC1CCOCC1 53784420 168389181 /nfs/dbraw/zinc/38/91/81/168389181.db2.gz DIVIBFPECAKLKH-SSDOTTSWSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN C[C@@H](O)CCNC(=O)OC(C)(C)C 39091112 168389183 /nfs/dbraw/zinc/38/91/83/168389183.db2.gz IDXKPWMYURAXTA-SSDOTTSWSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN C[C@@H](O)C1C2CC=CCC1C2[C@@H](C)O 45072006 168389234 /nfs/dbraw/zinc/38/92/34/168389234.db2.gz QKNPUDLSRURODS-CCXFTSOHSA-N 0 0 196.290 1.576 50 0 ADAARN C[C@@H](O)CC(=O)c1ccc(O)cc1 394922 168389247 /nfs/dbraw/zinc/38/92/47/168389247.db2.gz VYNGWEOWCIYIDW-SSDOTTSWSA-N 0 0 180.203 1.346 50 0 ADAARN C[C@@H](O)C1=CCCCC1 36437513 168389275 /nfs/dbraw/zinc/38/92/75/168389275.db2.gz FAYUSHUTMRYHAD-SSDOTTSWSA-N 0 0 126.199 1.868 50 0 ADAARN C[C@@H](O)CCC(F)(F)F 34108628 168389431 /nfs/dbraw/zinc/38/94/31/168389431.db2.gz OEGAPAKHWXFFTQ-SCSAIBSYSA-N 0 0 142.120 1.710 50 0 in-vitro ADAARN C[C@@H](O)CCCc1cccnc1 34140142 168389869 /nfs/dbraw/zinc/38/98/69/168389869.db2.gz QWSGUMOZIVWFFX-SECBINFHSA-N 0 0 165.236 1.785 50 0 in-vitro ADAARN C[C@@H](O)C1CCC1 2600029 168389877 /nfs/dbraw/zinc/38/98/77/168389877.db2.gz PFGPCAYJUYSJJS-RXMQYKEDSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@@H](O)CC(=O)OC(C)(C)C 388767 168390009 /nfs/dbraw/zinc/39/00/09/168390009.db2.gz PKPVFILAHLKSNJ-ZCFIWIBFSA-N 0 0 160.213 1.099 50 0 ADAARN C[C@@H](O)CCOCc1ccccc1 38338730 168390027 /nfs/dbraw/zinc/39/00/27/168390027.db2.gz PPVYBGKNKMMISH-SNVBAGLBSA-N 0 0 180.247 1.974 50 0 ADAARN C[C@@H](O)C1CCCC1 2042927 168390156 /nfs/dbraw/zinc/39/01/56/168390156.db2.gz WPCMSUSLCWXTKB-ZCFIWIBFSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN C[C@@H](O)C(F)(F)C(F)F 1760797 168390161 /nfs/dbraw/zinc/39/01/61/168390161.db2.gz UPMGUZUMWYWMKI-UWTATZPHSA-N 0 0 146.083 1.268 50 0 in-vitro ADAARN C[C@@H](O)C(F)(F)[C@H](F)C(F)(F)F 2530868 168390178 /nfs/dbraw/zinc/39/01/78/168390178.db2.gz BBNMWXDGNGRANP-GBXIJSLDSA-N 0 0 196.090 1.903 50 0 ADAARN C[C@@H](O)CCc1ccccn1 39345772 168390722 /nfs/dbraw/zinc/39/07/22/168390722.db2.gz YHOAFUITGQKRNS-MRVPVSSYSA-N 0 0 151.209 1.395 50 0 ADAARN C[C@@H](O)CCc1ccc2c(c1)OCO2 20030828 168391272 /nfs/dbraw/zinc/39/12/72/168391272.db2.gz VJZXAIJPTHVTCG-MRVPVSSYSA-N 0 0 194.230 1.729 50 0 in-vitro ADAARN C[C@@H](O)CN(C)C(=O)OC(C)(C)C 51817982 168391632 /nfs/dbraw/zinc/39/16/32/168391632.db2.gz ROQKPIPQWREQCV-SSDOTTSWSA-N 0 0 189.255 1.234 50 0 in-vitro ADAARN C[C@@H](O)CCc1cccnc1 62153416 168391736 /nfs/dbraw/zinc/39/17/36/168391736.db2.gz HZECSUSPMAVEFQ-MRVPVSSYSA-N 0 0 151.209 1.395 50 0 ADAARN C[C@@H](O)CC[C@H]1CCCO1 78221 168391746 /nfs/dbraw/zinc/39/17/46/168391746.db2.gz JBLNBMHKAAHKDC-HTQZYQBOSA-N 0 0 144.214 1.326 50 0 ADAARN C[C@@H](O)CC[C@@H]1CCCO1 4290979 168391842 /nfs/dbraw/zinc/39/18/42/168391842.db2.gz JBLNBMHKAAHKDC-SFYZADRCSA-N 0 0 144.214 1.326 50 0 ADAARN C[C@@H](O)CCc1ccc(O)cc1 506564 168392563 /nfs/dbraw/zinc/39/25/63/168392563.db2.gz SFUCGABQOMYVJW-MRVPVSSYSA-N 0 0 166.220 1.706 50 0 biogenic,in-vitro ADAARN C[C@@H](O)CNC(=O)C1CCCCC1 32007833 168393396 /nfs/dbraw/zinc/39/33/96/168393396.db2.gz DXYIEOKZSWTNBB-MRVPVSSYSA-N 0 0 185.267 1.064 50 0 ADAARN C[C@@H](O)CNC(=O)CCC1CCCC1 35107482 168393878 /nfs/dbraw/zinc/39/38/78/168393878.db2.gz JUUHKQOOGAYLHB-SECBINFHSA-N 0 0 199.294 1.454 50 0 ADAARN C[C@@H](O)CNC(=O)Nc1ccccc1 395359 168394010 /nfs/dbraw/zinc/39/40/10/168394010.db2.gz XEAXHIGGZMUNSO-MRVPVSSYSA-N 0 0 194.234 1.189 50 0 ADAARN C[C@@H](O)CN1Cc2ccccc2C1=O 108340673 168394729 /nfs/dbraw/zinc/39/47/29/168394729.db2.gz OPOGNIWCPQRLAU-MRVPVSSYSA-N 0 0 191.230 1.023 50 0 in-vitro ADAARN C[C@@H](O)CNC(=O)Oc1ccccc1 35233723 168394768 /nfs/dbraw/zinc/39/47/68/168394768.db2.gz XOQRDAAKCOAWDY-MRVPVSSYSA-N 0 0 195.218 1.156 50 0 ADAARN C[C@@H](O)CNc1nc2ccccc2[nH]1 3276894 168395414 /nfs/dbraw/zinc/39/54/14/168395414.db2.gz PSVRXGARSFQENR-SSDOTTSWSA-N 0 0 191.234 1.356 50 0 in-vitro ADAARN C[C@@H](O)COC(C)(C)C 396097 168395616 /nfs/dbraw/zinc/39/56/16/168395616.db2.gz GQCZPFJGIXHZMB-ZCFIWIBFSA-N 0 0 132.203 1.182 50 0 in-vitro ADAARN C[C@@H](O)CNc1ncccc1F 54700577 168395618 /nfs/dbraw/zinc/39/56/18/168395618.db2.gz ZDIXFJMYENGZFK-ZCFIWIBFSA-N 0 0 170.187 1.013 50 0 ADAARN C[C@@H](O)COCc1ccco1 406017 168395784 /nfs/dbraw/zinc/39/57/84/168395784.db2.gz YVAQESYVWRGTLJ-SSDOTTSWSA-N 0 0 156.181 1.177 50 0 ADAARN C[C@@H](O)COc1ccccc1 391850 168396018 /nfs/dbraw/zinc/39/60/18/168396018.db2.gz IBLKWZIFZMJLFL-MRVPVSSYSA-N 0 0 152.193 1.446 50 0 ADAARN C[C@@H](O)COc1ccc(F)cc1 403984 168396059 /nfs/dbraw/zinc/39/60/59/168396059.db2.gz RIFIEDWKCIVRQN-SSDOTTSWSA-N 0 0 170.183 1.585 50 0 ADAARN C[C@@H](O)COCc1ccccc1 394065 168396093 /nfs/dbraw/zinc/39/60/93/168396093.db2.gz KJBPYIUAQLPHJG-SECBINFHSA-N 0 0 166.220 1.584 50 0 in-vitro ADAARN C[C@@H](O)CNc1nc2ccccc2o1 12903070 168396144 /nfs/dbraw/zinc/39/61/44/168396144.db2.gz URMXHAARBHPOAI-SSDOTTSWSA-N 0 0 192.218 1.621 50 0 ADAARN C[C@@H](O)COc1cccc(F)c1 44213632 168396340 /nfs/dbraw/zinc/39/63/40/168396340.db2.gz MKZFMJYKQHJPQJ-SSDOTTSWSA-N 0 0 170.183 1.585 50 0 in-vitro ADAARN C[C@@H](O)CNc1ccccc1 5929891 168396432 /nfs/dbraw/zinc/39/64/32/168396432.db2.gz MWCADZVQNIHFGT-MRVPVSSYSA-N 0 0 151.209 1.479 50 0 ADAARN C[C@@H](O)Cc1cccs1 393965 168397156 /nfs/dbraw/zinc/39/71/56/168397156.db2.gz FQOLCQNLKZBNMM-ZCFIWIBFSA-N 0 0 142.223 1.671 50 0 in-vitro ADAARN C[C@@H](O)Cn1cnc2ccccc21 8737765 168397178 /nfs/dbraw/zinc/39/71/78/168397178.db2.gz CRWGIKGRSPZWLW-MRVPVSSYSA-N 0 0 176.219 1.417 50 0 ADAARN C[C@@H](O)Cc1ccsc1 53784416 168397266 /nfs/dbraw/zinc/39/72/66/168397266.db2.gz TZNKFBAAGCSCIX-ZCFIWIBFSA-N 0 0 142.223 1.671 50 0 in-vitro ADAARN C[C@@H](O)Cn1ccc(C(F)(F)F)n1 43298923 168397277 /nfs/dbraw/zinc/39/72/77/168397277.db2.gz LFKCCYLSAIQNKN-RXMQYKEDSA-N 0 0 194.156 1.283 50 0 ADAARN C[C@@H](O)[C@@H]1C=CCCC1 5751686 168397289 /nfs/dbraw/zinc/39/72/89/168397289.db2.gz FRVOBIGHGFLOGN-HTQZYQBOSA-N 0 0 126.199 1.724 50 0 ADAARN C[C@@H](O)Cn1nccc1C(F)(F)F 216702244 168397317 /nfs/dbraw/zinc/39/73/17/168397317.db2.gz QKJPJHYJGQYIBG-RXMQYKEDSA-N 0 0 194.156 1.283 50 0 ADAARN C[C@@H](O)Cc1cccnc1 53130306 168397346 /nfs/dbraw/zinc/39/73/46/168397346.db2.gz ZZGYMHSITKCXJY-SSDOTTSWSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccncc1 53134181 168397373 /nfs/dbraw/zinc/39/73/73/168397373.db2.gz OIHJQFZKIPFYOD-SSDOTTSWSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@@H](O)Cc1nc2ccccc2[nH]1 67350987 168397453 /nfs/dbraw/zinc/39/74/53/168397453.db2.gz SZRHHTDXMBPFEU-SSDOTTSWSA-N 0 0 176.219 1.486 50 0 ADAARN C[C@@H](O)[C@@H](C)OCc1ccccc1 44191570 168397497 /nfs/dbraw/zinc/39/74/97/168397497.db2.gz VQEAOBYESZEWRQ-NXEZZACHSA-N 0 0 180.247 1.973 50 0 in-vitro ADAARN C[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C 39091074 168397544 /nfs/dbraw/zinc/39/75/44/168397544.db2.gz CHYWVAGOJXWXIK-RNFRBKRXSA-N 0 0 189.255 1.280 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccccn1 20412681 168397573 /nfs/dbraw/zinc/39/75/73/168397573.db2.gz GAMOMPUVNAWKHH-SSDOTTSWSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccc(F)cc1 32005747 168397638 /nfs/dbraw/zinc/39/76/38/168397638.db2.gz AKJGNXCUDQDKEB-SSDOTTSWSA-N 0 0 154.184 1.749 50 0 ADAARN C[C@@H](O)Cc1cccc(F)c1 32005742 168397702 /nfs/dbraw/zinc/39/77/02/168397702.db2.gz ILRPFUSLGCORHJ-SSDOTTSWSA-N 0 0 154.184 1.749 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccco1 62772233 168397847 /nfs/dbraw/zinc/39/78/47/168397847.db2.gz PGFZSINXOZLDPL-ZCFIWIBFSA-N 0 0 126.155 1.203 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccccc1 2046115 168397961 /nfs/dbraw/zinc/39/79/61/168397961.db2.gz WYTRYIUQUDTGSX-MRVPVSSYSA-N 0 0 136.194 1.610 50 0 in-vitro ADAARN C[C@@H](O)Cc1ccc2c(c1)OCO2 1711242 168398062 /nfs/dbraw/zinc/39/80/62/168398062.db2.gz RVMKZYKJYMJYDG-SSDOTTSWSA-N 0 0 180.203 1.339 50 0 in-vitro ADAARN C[C@@H](O)c1ccc(-n2cccn2)cc1 20412663 168398423 /nfs/dbraw/zinc/39/84/23/168398423.db2.gz KQLMFQUYQFHRSI-SECBINFHSA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN C[C@@H](O)c1cc(F)ccc1O 42684313 168398569 /nfs/dbraw/zinc/39/85/69/168398569.db2.gz GVMSCKDTKBWDIF-RXMQYKEDSA-N 0 0 156.156 1.585 50 0 ADAARN C[C@@H](O)c1ccc(-n2cncn2)cc1 12506492 168398645 /nfs/dbraw/zinc/39/86/45/168398645.db2.gz ACPLFDFHFDDHOB-MRVPVSSYSA-N 0 0 189.218 1.321 50 0 in-vitro ADAARN C[C@@H](O)c1cc(C(F)(F)F)n(C)n1 95093598 168398685 /nfs/dbraw/zinc/39/86/85/168398685.db2.gz IMFRUDKMTRGTIL-SCSAIBSYSA-N 0 0 194.156 1.492 50 0 ADAARN C[C@@H](O)c1c(F)cccc1N(C)C 35631451 168398859 /nfs/dbraw/zinc/39/88/59/168398859.db2.gz XLBZSKYJGLKEMI-SSDOTTSWSA-N 0 0 183.226 1.945 50 0 in-vitro ADAARN C[C@@H](O)c1cc(N)ccc1F 39088643 168398871 /nfs/dbraw/zinc/39/88/71/168398871.db2.gz GGLVPXOCSQMWKL-RXMQYKEDSA-N 0 0 155.172 1.461 50 0 in-vitro ADAARN C[C@@H](O)[C@H]1C=CCCC1 5751647 168399089 /nfs/dbraw/zinc/39/90/89/168399089.db2.gz FRVOBIGHGFLOGN-SFYZADRCSA-N 0 0 126.199 1.724 50 0 ADAARN C[C@@H](O)c1ccc(-n2ccnc2)cc1 1395787 168399581 /nfs/dbraw/zinc/39/95/81/168399581.db2.gz ZILVMLWWVGDAHG-SECBINFHSA-N 0 0 188.230 1.926 50 0 ADAARN C[C@@H](O)c1ccc(Cl)cn1 82713326 168399715 /nfs/dbraw/zinc/39/97/15/168399715.db2.gz OLWSYXWXQLPXCG-RXMQYKEDSA-N 0 0 157.600 1.788 50 0 in-vitro ADAARN C[C@@H](O)c1ccccc1N(C)C 34189388 168401052 /nfs/dbraw/zinc/40/10/52/168401052.db2.gz JXVZATODPMOZFU-MRVPVSSYSA-N 0 0 165.236 1.806 50 0 in-vitro ADAARN C[C@@H](O)c1cccc2cn(C)nc12 95628585 168401110 /nfs/dbraw/zinc/40/11/10/168401110.db2.gz PWKVHTKVECPYGK-SSDOTTSWSA-N 0 0 176.219 1.627 50 0 ADAARN C[C@@H](O)c1ccc2c(c1)CCO2 37180240 168401462 /nfs/dbraw/zinc/40/14/62/168401462.db2.gz WCRSIAJZAWLIAS-SSDOTTSWSA-N 0 0 164.204 1.675 50 0 in-vitro ADAARN C[C@@H](O)c1cncc(F)c1 49577107 168401541 /nfs/dbraw/zinc/40/15/41/168401541.db2.gz OPMTZWDRLGAXNM-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN C[C@@H](O)c1cccs1 6037199 168401642 /nfs/dbraw/zinc/40/16/42/168401642.db2.gz WUNFIVTVJXZDDJ-RXMQYKEDSA-N 0 0 128.196 1.801 50 0 in-vitro ADAARN C[C@@H](Oc1ccc(Cl)cc1)C(N)=O 12937614 168402660 /nfs/dbraw/zinc/40/26/60/168402660.db2.gz GLBNTBLOLXXOFK-ZCFIWIBFSA-N 0 0 199.637 1.593 50 0 ADAARN C[C@@H](ON)c1ccccc1 1607362 168402765 /nfs/dbraw/zinc/40/27/65/168402765.db2.gz FMJIREFIIGRAAJ-SSDOTTSWSA-N 0 0 137.182 1.638 50 0 in-vitro ADAARN C[C@@H](Oc1ccc(F)cc1)C(N)=O 12138008 168403528 /nfs/dbraw/zinc/40/35/28/168403528.db2.gz BJYWRJHZUGUFME-ZCFIWIBFSA-N 0 0 183.182 1.078 50 0 ADAARN C[C@@H](Sc1ccccc1)C(N)=O 33432759 168403912 /nfs/dbraw/zinc/40/39/12/168403912.db2.gz YLSHHCDRMUPJNZ-SSDOTTSWSA-N 0 0 181.260 1.653 50 0 ADAARN C[C@@H]([C@@H](O)c1ccccc1)N(C)N=O 4026384 168404268 /nfs/dbraw/zinc/40/42/68/168404268.db2.gz ZVTOLKAVCZXHFM-WCBMZHEXSA-N 0 0 194.234 1.722 50 0 biogenic ADAARN C[C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 406113 168405595 /nfs/dbraw/zinc/40/55/95/168405595.db2.gz IRZQDMYEJPNDEN-IONNQARKSA-N 0 0 179.219 1.202 50 0 biogenic,in-vitro ADAARN C[C@@H](c1ccncc1)n1nccc1N 3412806 168406200 /nfs/dbraw/zinc/40/62/00/168406200.db2.gz UDBMCOGIKOWTTC-QMMMGPOBSA-N 0 0 188.234 1.470 50 0 in-vitro ADAARN C[C@@H]1C(=O)CCN1C(=O)OC(C)(C)C 84237466 168406512 /nfs/dbraw/zinc/40/65/12/168406512.db2.gz FQBIJMMPYGOFFR-SSDOTTSWSA-N 0 0 199.250 1.585 50 0 in-vitro ADAARN C[C@@H]1/C=C\C=C/[C@H]2NC(=O)[C@H]2/C=C\1 101137860 168406601 /nfs/dbraw/zinc/40/66/01/168406601.db2.gz GTYHSXXHJCAIMA-HKSUEQHESA-N 0 0 175.231 1.419 50 0 ADAARN C[C@@H]1C(=O)C[C@H]1C 88177400 168407539 /nfs/dbraw/zinc/40/75/39/168407539.db2.gz GLVGZXHESDAIMP-UHNVWZDZSA-N 0 0 98.145 1.231 50 0 ADAARN C[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@H]12 71786213 168407548 /nfs/dbraw/zinc/40/75/48/168407548.db2.gz ICUSOQHTIOMJQC-RNSXUZJQSA-N 0 0 180.247 1.971 50 0 ADAARN C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@@]23O 33889428 168407943 /nfs/dbraw/zinc/40/79/43/168407943.db2.gz SOIISBQQYAGDKM-NONSRLQASA-N 0 0 194.230 1.019 50 0 biogenic ADAARN C[C@@H]1C(=O)NC[C@H]1c1ccccc1 34449257 168408311 /nfs/dbraw/zinc/40/83/11/168408311.db2.gz YRVIJUAJJQDMCG-WCBMZHEXSA-N 0 0 175.231 1.536 50 0 in-vitro ADAARN C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O 96032826 168408723 /nfs/dbraw/zinc/40/87/23/168408723.db2.gz SOIISBQQYAGDKM-QJSROADHSA-N 0 0 194.230 1.019 50 0 biogenic,in-vitro ADAARN C[C@@H]1C(=O)NC(=O)[C@@H]1c1ccccc1 503387 168409265 /nfs/dbraw/zinc/40/92/65/168409265.db2.gz BCLBGXKRVJVNMU-CBAPKCEASA-N 0 0 189.214 1.063 50 0 ADAARN C[C@@H]1C=C(c2ccccc2)S1(=O)=O 45027607 168409730 /nfs/dbraw/zinc/40/97/30/168409730.db2.gz MOMLWCWNRURKEZ-MRVPVSSYSA-N 0 0 194.255 1.844 50 0 ADAARN C[C@@H]1CC(=O)N(C)c2ccccc2N1 71372448 168410407 /nfs/dbraw/zinc/41/04/07/168410407.db2.gz PSLSPNGEQIRGRC-MRVPVSSYSA-N 0 0 190.246 1.854 50 0 in-vitro ADAARN C[C@@H]1CC(=O)O[C@H](C(C)(C)C)O1 389824 168410928 /nfs/dbraw/zinc/41/09/28/168410928.db2.gz SFWUTHYTQUXJTB-HTRCEHHLSA-N 0 0 172.224 1.711 50 0 ADAARN C[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C 91301462 168411439 /nfs/dbraw/zinc/41/14/39/168411439.db2.gz ABBMDHUKQONVIE-SSDOTTSWSA-N 0 0 199.250 1.585 50 0 in-vitro ADAARN C[C@@H]1CC(=O)c2c(O)ccc(O)c21 401189 168412025 /nfs/dbraw/zinc/41/20/25/168412025.db2.gz LCIMOLKNVIKCLU-RXMQYKEDSA-N 0 0 178.187 1.788 50 0 ADAARN C[C@@H]1CC(C)(C)C(=O)O1 39188908 168412387 /nfs/dbraw/zinc/41/23/87/168412387.db2.gz IOPSPFFDVITWCJ-RXMQYKEDSA-N 0 0 128.171 1.348 50 0 ADAARN C[C@@H]1CC(C)(C)CNC1=O 95348218 168412470 /nfs/dbraw/zinc/41/24/70/168412470.db2.gz CZDWYMQBLSPGKI-ZCFIWIBFSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN C[C@@H]1CC=CC[C@H]1CO 4528600 168412892 /nfs/dbraw/zinc/41/28/92/168412892.db2.gz FNCRYRFSEYFWQZ-SFYZADRCSA-N 0 0 126.199 1.581 50 0 ADAARN C[C@@H]1CCC(=O)N1c1cccc(N)c1 19092149 168413212 /nfs/dbraw/zinc/41/32/12/168413212.db2.gz HSOSVRQUSPTFGY-MRVPVSSYSA-N 0 0 190.246 1.784 50 0 in-vitro ADAARN C[C@@H]1CCC(=O)C1 1621822 168413413 /nfs/dbraw/zinc/41/34/13/168413413.db2.gz AOKRXIIIYJGNNU-RXMQYKEDSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN C[C@@H]1CC=NN1C(=O)c1ccccc1 4725049 168413899 /nfs/dbraw/zinc/41/38/99/168413899.db2.gz BOVNAKJVGSLVTI-SECBINFHSA-N 0 0 188.230 1.907 50 0 ADAARN C[C@@H]1CCCC1=O 1686501 168413900 /nfs/dbraw/zinc/41/39/00/168413900.db2.gz ZIXLDMFVRPABBX-RXMQYKEDSA-N 0 0 98.145 1.376 50 0 biogenic,in-vitro ADAARN C[C@@H]1CCCCN1C(=S)NC1CC1 13826540 168414626 /nfs/dbraw/zinc/41/46/26/168414626.db2.gz MPCOEOOSKAOMEK-MRVPVSSYSA-N 0 0 198.335 1.898 50 0 ADAARN C[C@@H]1CCCCN1C(N)=S 19089022 168414682 /nfs/dbraw/zinc/41/46/82/168414682.db2.gz YBOYYKMMFLBHPT-ZCFIWIBFSA-N 0 0 158.270 1.104 50 0 ADAARN C[C@@H]1CCCC[C@@H]1N1C(=O)C=CC1=O 19972262 168415391 /nfs/dbraw/zinc/41/53/91/168415391.db2.gz RLTBRRMSUZLBLA-BDAKNGLRSA-N 0 0 193.246 1.490 50 0 in-vitro ADAARN C[C@@H]1CCCCN1C(=O)C1CC1 6249957 168415727 /nfs/dbraw/zinc/41/57/27/168415727.db2.gz ZPRSFJHIOSCJFZ-MRVPVSSYSA-N 0 0 167.252 1.797 50 0 ADAARN C[C@@H]1CCCCN1C(=O)[C@@H]1CCCO1 5527993 168416731 /nfs/dbraw/zinc/41/67/31/168416731.db2.gz QHJZZCOBKALCFD-ZJUUUORDSA-N 0 0 197.278 1.566 50 0 ADAARN C[C@@H]1CCCC[C@H]1NC(N)=O 2651929 168417626 /nfs/dbraw/zinc/41/76/26/168417626.db2.gz GDWADZHNEJCBKQ-RNFRBKRXSA-N 0 0 156.229 1.233 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@]1(C)O 1680688 168417715 /nfs/dbraw/zinc/41/77/15/168417715.db2.gz RAZWADXTNBRANC-SFYZADRCSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@H]1O 3861182 168417824 /nfs/dbraw/zinc/41/78/24/168417824.db2.gz NDVWOBYBJYUSMF-RNFRBKRXSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN C[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 6250008 168420097 /nfs/dbraw/zinc/42/00/97/168420097.db2.gz AOXMAQDNZPAJOI-ZJUUUORDSA-N 0 0 197.278 1.424 50 0 ADAARN C[C@@H]1CCC[C@@H](CO)C1 34426554 168424107 /nfs/dbraw/zinc/42/41/07/168424107.db2.gz KGSNUSZZYWSOFK-HTQZYQBOSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)[NH+]1CCC(=O)[O-] 11958158 168425176 /nfs/dbraw/zinc/42/51/76/168425176.db2.gz KLFBXOOZFAFSOP-RKDXNWHRSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@@H]1CCC[C@@H](NN)C1 19279981 168425231 /nfs/dbraw/zinc/42/52/31/168425231.db2.gz ONJOXLOHKQZNPH-RNFRBKRXSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@](C)(CO)O1 1648934 168425885 /nfs/dbraw/zinc/42/58/85/168425885.db2.gz SVASHMIUDJIIOL-SFYZADRCSA-N 0 0 144.214 1.326 50 0 ADAARN C[C@@H]1CCC[C@@]2(C1)NC(=S)N(C)N2 4601622 168426324 /nfs/dbraw/zinc/42/63/24/168426324.db2.gz KUKIDMXHXFZCEB-VXNVDRBHSA-N 0 0 199.323 1.217 50 0 ADAARN C[C@@H]1CCC[C@@](C)(O)C1 32229862 168427111 /nfs/dbraw/zinc/42/71/11/168427111.db2.gz DWUSBTCQAFWLIW-HTQZYQBOSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H](CO)C1 34426552 168427558 /nfs/dbraw/zinc/42/75/58/168427558.db2.gz KGSNUSZZYWSOFK-SFYZADRCSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN C[C@@H]1CCC[C@]12CNC(=O)C2 85133631 168427742 /nfs/dbraw/zinc/42/77/42/168427742.db2.gz VZLDTLPZABHGLE-APPZFPTMSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H]1O 2014868 168427771 /nfs/dbraw/zinc/42/77/71/168427771.db2.gz BVIJQMCYYASIFP-PHDIDXHHSA-N 0 0 100.161 1.167 50 0 ADAARN C[C@@H]1CCC[C@H](NC(N)=O)[C@@H]1C 3887900 168427782 /nfs/dbraw/zinc/42/77/82/168427782.db2.gz WVDAOVXMPOTUJD-PRJMDXOYSA-N 0 0 170.256 1.479 50 0 ADAARN C[C@@H]1CCC[C@H](O)C1 1712310 168427950 /nfs/dbraw/zinc/42/79/50/168427950.db2.gz HTSABYAWKQAHBT-RQJHMYQMSA-N 0 0 114.188 1.557 50 0 endogenous,in-man ADAARN C[C@@H]1CCNc2ccnn21 95830974 168435854 /nfs/dbraw/zinc/43/58/54/168435854.db2.gz WQGGGHXMJMYBRN-ZCFIWIBFSA-N 0 0 137.186 1.260 50 0 ADAARN C[C@@H]1CC[C@@H](C)[C@@H](O)C1 14807050 168436026 /nfs/dbraw/zinc/43/60/26/168436026.db2.gz RUADGOLRFXTMCY-PRJMDXOYSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](O)C1 5735755 168438488 /nfs/dbraw/zinc/43/84/88/168438488.db2.gz VEALHWXMCIRWGC-PHDIDXHHSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](O)C[C@H]1C 36145267 168439249 /nfs/dbraw/zinc/43/92/49/168439249.db2.gz ZBAXJUPCYVIBSP-BWZBUEFSSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H]2[C@H]1C(=O)OC2(C)C 39274428 168440990 /nfs/dbraw/zinc/44/09/90/168440990.db2.gz LIISBTATGMRIML-PRJMDXOYSA-N 0 0 168.236 1.984 50 0 ADAARN C[C@@H]1CC[C@H](CO)[C@@H](CO)C1 25623884 168441094 /nfs/dbraw/zinc/44/10/94/168441094.db2.gz VLTRIBKOTVZSAS-IWSPIJDZSA-N 0 0 158.241 1.023 50 0 ADAARN C[C@H]1CC[C@@H](O)CC1 100023113 168442452 /nfs/dbraw/zinc/44/24/52/168442452.db2.gz MQWCXKGKQLNYQG-LJGSYFOKSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN C[C@@H]1CC[C@H](O)C1 5735728 168442668 /nfs/dbraw/zinc/44/26/68/168442668.db2.gz VEALHWXMCIRWGC-RITPCOANSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@@H]1CCc2n[nH]cc2C1 18560212 168444319 /nfs/dbraw/zinc/44/43/19/168444319.db2.gz PNHHYYYKTVHQTI-ZCFIWIBFSA-N 0 0 136.198 1.535 50 0 in-vitro ADAARN C[C@@H]1CCc2nc(N)sc2C1 16951622 168444506 /nfs/dbraw/zinc/44/45/06/168444506.db2.gz PWQFLEIGKAIACN-RXMQYKEDSA-N 0 0 168.265 1.850 50 0 in-vitro ADAARN C[C@@H]1CCc2noc(N)c2C1 5175399 168444613 /nfs/dbraw/zinc/44/46/13/168444613.db2.gz IABXPHLYZUSVSO-RXMQYKEDSA-N 0 0 152.197 1.382 50 0 ADAARN C[C@@H]1CN(C(=O)c2ccco2)CCO1 40025582 168446405 /nfs/dbraw/zinc/44/64/05/168446405.db2.gz DWGOXMAMCNPZBC-MRVPVSSYSA-N 0 0 195.218 1.141 50 0 ADAARN C[C@@H]1COc2ccccc2N1 168633 168462084 /nfs/dbraw/zinc/46/20/84/168462084.db2.gz BSDVKBWLRCKPFB-SSDOTTSWSA-N 0 0 149.193 1.879 50 0 in-vitro ADAARN C[C@@H]1COc2ccccc2[C@@H]1O 36489675 168462909 /nfs/dbraw/zinc/46/29/09/168462909.db2.gz PKGYKTZZIIPJSD-GMSGAONNSA-N 0 0 164.204 1.749 50 0 in-vitro ADAARN C[C@@H]1CS1 4706054 168463041 /nfs/dbraw/zinc/46/30/41/168463041.db2.gz MBNVSWHUJDDZRH-GSVOUGTGSA-N 0 0 74.148 1.122 50 0 in-vitro ADAARN C[C@@H]1C[C@@H](C)CC2(C1)NC(=O)NC2=O 82830747 168463985 /nfs/dbraw/zinc/46/39/85/168463985.db2.gz YYLYCNHLXYNSSJ-RNFRBKRXSA-N 0 0 196.250 1.021 50 0 ADAARN C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1 15589944 168465129 /nfs/dbraw/zinc/46/51/29/168465129.db2.gz PCHLRPXSKLPWNG-VXNVDRBHSA-N 0 0 190.246 1.460 50 0 in-vitro ADAARN C[C@@H]1C[C@@H]1C(=O)NC1CCC(O)CC1 33028122 168468481 /nfs/dbraw/zinc/46/84/81/168468481.db2.gz DTBNIZXRLRIURZ-WOOKNIGNSA-N 0 0 197.278 1.062 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)NCc1ccco1 33018836 168468872 /nfs/dbraw/zinc/46/88/72/168468872.db2.gz HACALXXGDVLJAU-APPZFPTMSA-N 0 0 179.219 1.552 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)NCc1ccccc1 32975556 168475637 /nfs/dbraw/zinc/47/56/37/168475637.db2.gz DBMVYOYQBDNAID-MWLCHTKSSA-N 0 0 189.258 1.959 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)NCc1ccco1 33018841 168476286 /nfs/dbraw/zinc/47/62/86/168476286.db2.gz HACALXXGDVLJAU-VXNVDRBHSA-N 0 0 179.219 1.552 50 0 ADAARN C[C@@H]1C[C@H](Oc2ccccc2)C(=O)O1 71773646 168476340 /nfs/dbraw/zinc/47/63/40/168476340.db2.gz ZRBXKBKAFHUKEJ-SCZZXKLOSA-N 0 0 192.214 1.769 50 0 ADAARN C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)[C@@H]1O 71786148 168479915 /nfs/dbraw/zinc/47/99/15/168479915.db2.gz BINGGDNIAGPACQ-XFWSIPNHSA-N 0 0 198.262 1.156 50 0 ADAARN C[C@@H]1Cc2cccc(O)c2C(=O)O1 4521655 168480484 /nfs/dbraw/zinc/48/04/84/168480484.db2.gz KWILGNNWGSNMPA-ZCFIWIBFSA-N 0 0 178.187 1.494 50 0 biogenic,in-vitro ADAARN C[C@@H]1Cc2cc(C=O)ccc2O1 4975324 168481831 /nfs/dbraw/zinc/48/18/31/168481831.db2.gz TUWMUONNJDXMIR-SSDOTTSWSA-N 0 0 162.188 1.823 50 0 in-vitro ADAARN C[C@@H]1SC(=CC(N)=S)NC1=O 100154228 168491191 /nfs/dbraw/zinc/49/11/91/168491191.db2.gz SRSILCYPKPPSLV-PCNXUBDUSA-N 0 0 188.277 1.206 50 0 ADAARN C[C@@H]1Oc2ccccc2O[C@@]1(C)O 5211840 168491667 /nfs/dbraw/zinc/49/16/67/168491667.db2.gz OQPCRVQKOVDZSD-OIBJUYFYSA-N 0 0 180.203 1.555 50 0 ADAARN C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1CO 71775450 168492679 /nfs/dbraw/zinc/49/26/79/168492679.db2.gz NMGSGTKBIPOQSD-HXFLIBJXSA-N 0 0 140.226 1.661 50 0 ADAARN C[C@@]([NH3+])(C(=O)[O-])c1cccs1 2043259 168494739 /nfs/dbraw/zinc/49/47/39/168494739.db2.gz DJXMNZLSBCANRG-ZETCQYMHSA-N 0 0 171.221 1.007 50 0 in-vitro ADAARN C[C@@](C[NH3+])(Cc1cccs1)C(=O)[O-] 11979362 168495131 /nfs/dbraw/zinc/49/51/31/168495131.db2.gz CRDZLKQZIGDQCF-VIFPVBQESA-N 0 0 199.275 1.340 50 0 ADAARN C[C@@](Cl)(Br)CO 4774956 168495427 /nfs/dbraw/zinc/49/54/27/168495427.db2.gz XBFZDBNOBZUNFF-VKHMYHEASA-N 0 0 173.437 1.329 50 0 ADAARN C[C@@]([NH3+])(Cc1ccccc1F)C(=O)[O-] 41207456 168497135 /nfs/dbraw/zinc/49/71/35/168497135.db2.gz MXECDVKIKUSSNC-SNVBAGLBSA-N 0 0 197.209 1.170 50 0 ADAARN C[C@@]1(Br)CCOC1=O 155338 168497968 /nfs/dbraw/zinc/49/79/68/168497968.db2.gz MXEVTHILFFSWOG-RXMQYKEDSA-N 0 0 179.013 1.087 50 0 in-vitro ADAARN C[C@@]1(CCO)C[C@@]1(F)Cl 307369577 168499490 /nfs/dbraw/zinc/49/94/90/168499490.db2.gz OTFVCYBXAGQFHI-RITPCOANSA-N 0 0 152.596 1.683 50 0 ADAARN C[C@@]1(C(=O)[O-])C[C@@H]2CCCC[C@H]2[NH2+]1 44138588 168499877 /nfs/dbraw/zinc/49/98/77/168499877.db2.gz WBAFZRWAQJBNFG-XKSSXDPKSA-N 0 0 183.251 1.382 50 0 in-vitro ADAARN C[C@@]1(C2CCCC2)CNC(=O)C1 85133683 168500117 /nfs/dbraw/zinc/50/01/17/168500117.db2.gz LSMUFNCDUFYDMF-JTQLQIEISA-N 0 0 167.252 1.703 50 0 in-vitro ADAARN C[C@@]1(CO)COc2ccccc2O1 5377329 168501199 /nfs/dbraw/zinc/50/11/99/168501199.db2.gz AUTFPLSMEDVRPW-SNVBAGLBSA-N 0 0 180.203 1.209 50 0 ADAARN CN1C=CC(=CN=O)C=C1 136075052 343974560 /nfs/dbraw/zinc/97/45/60/343974560.db2.gz RYQHXWDFNMMYSD-UHFFFAOYSA-N 0 0 136.154 1.610 50 0 ADAARN C[C@@]1(O)COc2ccccc2O1 3897312 168503830 /nfs/dbraw/zinc/50/38/30/168503830.db2.gz HFJSLKSYNBUEIM-VIFPVBQESA-N 0 0 166.176 1.166 50 0 ADAARN C[C@@]12C=CC=C[C@@H](C=C1)S2(=O)=O 45027899 168504356 /nfs/dbraw/zinc/50/43/56/168504356.db2.gz SOXNSEWHVKFOCH-DTWKUNHWSA-N 0 0 182.244 1.224 50 0 ADAARN C[C@@]1(c2ccsc2)CC(=O)NC1=O 50339912 168504737 /nfs/dbraw/zinc/50/47/37/168504737.db2.gz HEVKOJSKGLAFLE-VIFPVBQESA-N 0 0 195.243 1.052 50 0 in-vitro ADAARN C[C@@]12CC=CC[C@@]1(C)C(=O)N2 45069687 168505272 /nfs/dbraw/zinc/50/52/72/168505272.db2.gz OUWRPGVSULMWOC-DTWKUNHWSA-N 0 0 151.209 1.231 50 0 ADAARN C[C@H](/C=C/c1ccccc1)NC(N)=O 436953 168506555 /nfs/dbraw/zinc/50/65/55/168506555.db2.gz HIOJOGVCRSGDRQ-FCZSHJHJSA-N 0 0 190.246 1.757 50 0 ADAARN C[C@H](CC(=O)[O-])C1CC[NH2+]CC1 72208251 168521603 /nfs/dbraw/zinc/52/16/03/168521603.db2.gz IWWZSCISJMQRGU-SSDOTTSWSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@H](CC(=O)[O-])[C@H]1CCC[NH2+]C1 72208231 168522188 /nfs/dbraw/zinc/52/21/88/168522188.db2.gz DXUVFXUATDRNTO-SFYZADRCSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@H](CC(N)=O)c1ccccc1 270434 168522405 /nfs/dbraw/zinc/52/24/05/168522405.db2.gz JUVMQASSLFSYIO-MRVPVSSYSA-N 0 0 163.220 1.666 50 0 ADAARN C[C@H](CC(=O)[O-])[C@@H]1CCC[NH2+]C1 72208229 168523056 /nfs/dbraw/zinc/52/30/56/168523056.db2.gz DXUVFXUATDRNTO-HTQZYQBOSA-N 0 0 171.240 1.097 50 0 in-vitro ADAARN C[C@H](CCO)C(F)(F)F 16920503 168526355 /nfs/dbraw/zinc/52/63/55/168526355.db2.gz JHKAMWUCXKBJBI-SCSAIBSYSA-N 0 0 142.120 1.567 50 0 ADAARN C[C@H](C[NH+]1CCCCCC1)C(=O)[O-] 35759307 168533068 /nfs/dbraw/zinc/53/30/68/168533068.db2.gz RHOKWVGHGGCTRW-SECBINFHSA-N 0 0 185.267 1.583 50 0 ADAARN C[C@H](C[NH+]1CCCCC1)C(=O)[O-] 3882884 168534502 /nfs/dbraw/zinc/53/45/02/168534502.db2.gz FNXJEHJSDJHSFC-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN C[C@H](CO)Cc1ccccc1 2041950 168534918 /nfs/dbraw/zinc/53/49/18/168534918.db2.gz LTZKHYYXQWNXPU-VIFPVBQESA-N 0 0 150.221 1.858 50 0 ADAARN C[C@H](CO)COCc1ccccc1 2572568 168534935 /nfs/dbraw/zinc/53/49/35/168534935.db2.gz NGRZOWQXYGMVQS-SNVBAGLBSA-N 0 0 180.247 1.832 50 0 in-vitro ADAARN C[C@H](CO)COc1ccccc1 34582770 168535164 /nfs/dbraw/zinc/53/51/64/168535164.db2.gz HOYHKDKMKABFBG-SECBINFHSA-N 0 0 166.220 1.694 50 0 in-vitro ADAARN C[C@H](CO)C1CCC1 82022095 168535246 /nfs/dbraw/zinc/53/52/46/168535246.db2.gz KXVVMLKYZIOIFO-ZCFIWIBFSA-N 0 0 114.188 1.415 50 0 ADAARN C[C@H](CO)CNC(=O)OC(C)(C)C 34545961 168535647 /nfs/dbraw/zinc/53/56/47/168535647.db2.gz BDAXTHWMUZLOHK-ZETCQYMHSA-N 0 0 189.255 1.140 50 0 in-vitro ADAARN C[C@H](CO)C(C)(C)C 5371156 168536006 /nfs/dbraw/zinc/53/60/06/168536006.db2.gz IWWVOLGZHKFWKK-ZCFIWIBFSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN C[C@H](CO)c1ccccn1 34549832 168536464 /nfs/dbraw/zinc/53/64/64/168536464.db2.gz OXZXELXVPQSDGR-SSDOTTSWSA-N 0 0 137.182 1.177 50 0 in-vitro ADAARN C[C@H](CO)OC[C@@H](C)OC(C)(C)C 2557012 168536651 /nfs/dbraw/zinc/53/66/51/168536651.db2.gz GYIXQTJAIAZSHP-RKDXNWHRSA-N 0 0 190.283 1.587 50 0 ADAARN C[C@H](CO)c1ccc2c(c1)OCO2 41201175 168536914 /nfs/dbraw/zinc/53/69/14/168536914.db2.gz NDMHYKOBRCUQNN-SSDOTTSWSA-N 0 0 180.203 1.511 50 0 ADAARN C[C@H](CO)c1ccc(F)cc1 39209853 168537036 /nfs/dbraw/zinc/53/70/36/168537036.db2.gz DLIGEPKOWMTQQI-SSDOTTSWSA-N 0 0 154.184 1.922 50 0 in-vitro ADAARN C[C@H](CO)c1ccc2c(c1)OCCO2 41206618 168537197 /nfs/dbraw/zinc/53/71/97/168537197.db2.gz XOJMKLPAOQRYPJ-MRVPVSSYSA-N 0 0 194.230 1.554 50 0 ADAARN C[C@H](Cc1ccccc1)C(=O)N(C)C 409774 168538091 /nfs/dbraw/zinc/53/80/91/168538091.db2.gz IAAIMIULTLQXBS-SNVBAGLBSA-N 0 0 191.274 1.953 50 0 ADAARN C[C@H](Cc1ccccc1)N(C)C=O 6036848 168538411 /nfs/dbraw/zinc/53/84/11/168538411.db2.gz GLSMSUZWTDVJMA-SNVBAGLBSA-N 0 0 177.247 1.706 50 0 in-vitro ADAARN C[C@H](Cc1ccccc1)[NH2+]CC(=O)[O-] 59566905 168538494 /nfs/dbraw/zinc/53/84/94/168538494.db2.gz XPTBRKLVMIHPSD-SECBINFHSA-N 0 0 193.246 1.292 50 0 ADAARN C[C@H](N)C(=O)OCc1ccccc1 34936499 168545707 /nfs/dbraw/zinc/54/57/07/168545707.db2.gz YGYLYUIRSJSFJS-QMMMGPOBSA-N 0 0 179.219 1.077 50 0 in-vitro ADAARN C[C@H]([NH3+])C[C@H](C)C[C@@H](C)C(=O)[O-] 216338241 168550929 /nfs/dbraw/zinc/55/09/29/168550929.db2.gz AJQBGZWGIBGLFK-PRJMDXOYSA-N 0 0 173.256 1.471 50 0 ADAARN C[C@H]([NH3+])[C@@H](CC(=O)[O-])c1ccccc1 510333 168552828 /nfs/dbraw/zinc/55/28/28/168552828.db2.gz ZDAUYOUNAWHYCG-WCBMZHEXSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@H]([NH3+])[C@H](CC(=O)[O-])c1ccccc1 510335 168553536 /nfs/dbraw/zinc/55/35/36/168553536.db2.gz ZDAUYOUNAWHYCG-WPRPVWTQSA-N 0 0 193.246 1.592 50 0 ADAARN C[C@H](NC(=O)C(C)(C)C)[C@H]1CCCO1 20550574 168561016 /nfs/dbraw/zinc/56/10/16/168561016.db2.gz NXAHTVYUPPNVSU-DTWKUNHWSA-N 0 0 199.294 1.716 50 0 ADAARN C[C@H](NC(=O)C1CC1)[C@H]1CCCO1 20550590 168561429 /nfs/dbraw/zinc/56/14/29/168561429.db2.gz NBKOIXVNLQLNAZ-IONNQARKSA-N 0 0 183.251 1.080 50 0 ADAARN C[C@H](NC(=O)C(C)(C)C)[C@@H]1CCCO1 20550570 168561885 /nfs/dbraw/zinc/56/18/85/168561885.db2.gz NXAHTVYUPPNVSU-IUCAKERBSA-N 0 0 199.294 1.716 50 0 ADAARN C[C@H](NC(=O)NC1CC1)[C@@H]1CCCO1 58264969 168561977 /nfs/dbraw/zinc/56/19/77/168561977.db2.gz NNQIBCNVLFDXIH-CBAPKCEASA-N 0 0 198.266 1.016 50 0 ADAARN C[C@H](NC(=O)c1cccnc1)C1CC1 13016839 168562977 /nfs/dbraw/zinc/56/29/77/168562977.db2.gz PNLMBGDNSVPCBC-QMMMGPOBSA-N 0 0 190.246 1.610 50 0 ADAARN C[C@H](NC(=S)NN)c1ccccc1 20426629 168563200 /nfs/dbraw/zinc/56/32/00/168563200.db2.gz VPKCPEZYVHRLEP-ZETCQYMHSA-N 0 0 195.291 1.085 50 0 ADAARN C[C@H](NC=O)c1ccccc1 4018178 168564999 /nfs/dbraw/zinc/56/49/99/168564999.db2.gz CDHCCWRMWKZBGE-QMMMGPOBSA-N 0 0 149.193 1.494 50 0 ADAARN C[C@H]([NH2+]CC(=O)[O-])c1ccccc1 20376240 168565275 /nfs/dbraw/zinc/56/52/75/168565275.db2.gz RFEBVEWGRABHPU-QMMMGPOBSA-N 0 0 179.219 1.422 50 0 in-vitro ADAARN C[C@H]([NH2+]CCC(=O)[O-])c1ccccc1 245620 168565377 /nfs/dbraw/zinc/56/53/77/168565377.db2.gz QYOGWZCNJDREPR-VIFPVBQESA-N 0 0 193.246 1.812 50 0 in-vitro ADAARN C[C@H]([NH2+]Cc1cccc(F)c1)C(=O)[O-] 19787700 168566781 /nfs/dbraw/zinc/56/67/81/168566781.db2.gz LEVMPCLFKMFMNU-ZETCQYMHSA-N 0 0 197.209 1.388 50 0 in-vitro ADAARN C[C@H](NO)c1cccnc1 6733579 168570220 /nfs/dbraw/zinc/57/02/20/168570220.db2.gz SBYDBORWSVDNMI-LURJTMIESA-N 0 0 138.170 1.121 50 0 in-vitro ADAARN C[C@H](O)C(=O)C1(C)CCCCC1 212767388 168572841 /nfs/dbraw/zinc/57/28/41/168572841.db2.gz ZWFZXQRNARHPCA-QMMMGPOBSA-N 0 0 170.252 1.907 50 0 in-vitro ADAARN C[C@H](Nc1nccs1)n1cncn1 12338578 168573048 /nfs/dbraw/zinc/57/30/48/168573048.db2.gz UOCWBJDDACXWBZ-ZCFIWIBFSA-N 0 0 195.251 1.365 50 0 ADAARN C[C@H](O)/C=C\c1cccnc1 4729543 168573202 /nfs/dbraw/zinc/57/32/02/168573202.db2.gz UFKIEVRTMVECLD-LGYSABEFSA-N 0 0 149.193 1.476 50 0 ADAARN C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216452787 168573812 /nfs/dbraw/zinc/57/38/12/168573812.db2.gz DCTAOWVAPKXFEG-SSSAOXCUSA-N 0 0 174.243 1.912 50 0 ADAARN C[C@H](O)C(=O)Nc1ccccc1 1871145 168574237 /nfs/dbraw/zinc/57/42/37/168574237.db2.gz NXHFPNVCAZMTSG-ZETCQYMHSA-N 0 0 165.192 1.006 50 0 in-vitro ADAARN C[C@H](O)C(F)(F)C(F)F 2018008 168574273 /nfs/dbraw/zinc/57/42/73/168574273.db2.gz UPMGUZUMWYWMKI-REOHCLBHSA-N 0 0 146.083 1.268 50 0 in-vitro ADAARN C[C@H](O)CC1CCOCC1 53784419 168574699 /nfs/dbraw/zinc/57/46/99/168574699.db2.gz DIVIBFPECAKLKH-ZETCQYMHSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN C[C@H](O)C(C)(C)C 2040555 168574855 /nfs/dbraw/zinc/57/48/55/168574855.db2.gz DFOXKPDFWGNLJU-YFKPBYRVSA-N 0 0 102.177 1.413 50 0 in-vitro,metabolite ADAARN C[C@H](O)CCOCc1ccccc1 38338729 168576065 /nfs/dbraw/zinc/57/60/65/168576065.db2.gz PPVYBGKNKMMISH-JTQLQIEISA-N 0 0 180.247 1.974 50 0 ADAARN C[C@H](O)CC[C@@H]1CCCO1 4290978 168576293 /nfs/dbraw/zinc/57/62/93/168576293.db2.gz JBLNBMHKAAHKDC-YUMQZZPRSA-N 0 0 144.214 1.326 50 0 ADAARN C[C@H](O)Cc1ccccn1 20412682 168580919 /nfs/dbraw/zinc/58/09/19/168580919.db2.gz GAMOMPUVNAWKHH-ZETCQYMHSA-N 0 0 137.182 1.005 50 0 in-vitro ADAARN C[C@H](O)Cc1cccc(F)c1 32005745 168580922 /nfs/dbraw/zinc/58/09/22/168580922.db2.gz ILRPFUSLGCORHJ-ZETCQYMHSA-N 0 0 154.184 1.749 50 0 in-vitro ADAARN C[C@H](O)COCc1ccccc1 394064 168581042 /nfs/dbraw/zinc/58/10/42/168581042.db2.gz KJBPYIUAQLPHJG-VIFPVBQESA-N 0 0 166.220 1.584 50 0 in-vitro ADAARN C[C@H](O)Cc1ccccc1 1684573 168581662 /nfs/dbraw/zinc/58/16/62/168581662.db2.gz WYTRYIUQUDTGSX-QMMMGPOBSA-N 0 0 136.194 1.610 50 0 in-vitro ADAARN C[C@H](O)CNc1nc2ccccc2o1 12903074 168582185 /nfs/dbraw/zinc/58/21/85/168582185.db2.gz URMXHAARBHPOAI-ZETCQYMHSA-N 0 0 192.218 1.621 50 0 ADAARN C[C@H](O)Cn1cnc2ccccc21 2538789 168582986 /nfs/dbraw/zinc/58/29/86/168582986.db2.gz CRWGIKGRSPZWLW-QMMMGPOBSA-N 0 0 176.219 1.417 50 0 ADAARN C[C@H](O)[C@@H](C)OCc1ccccc1 44191567 168583400 /nfs/dbraw/zinc/58/34/00/168583400.db2.gz VQEAOBYESZEWRQ-VHSXEESVSA-N 0 0 180.247 1.973 50 0 in-vitro ADAARN C[C@H](O)Cc1ccco1 62772232 168583818 /nfs/dbraw/zinc/58/38/18/168583818.db2.gz PGFZSINXOZLDPL-LURJTMIESA-N 0 0 126.155 1.203 50 0 in-vitro ADAARN C[C@H](O)c1cccc(N)c1 404424 168585910 /nfs/dbraw/zinc/58/59/10/168585910.db2.gz QPKNDHZQPGMLCJ-LURJTMIESA-N 0 0 137.182 1.322 50 0 in-vitro ADAARN C[C@H](O)c1ccc(F)cn1 83119971 168586047 /nfs/dbraw/zinc/58/60/47/168586047.db2.gz JBQSVZVXLQDZRX-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN C[C@H](O)c1cncc(F)c1 49577106 168586244 /nfs/dbraw/zinc/58/62/44/168586244.db2.gz OPMTZWDRLGAXNM-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN C[C@H](O)c1ccc(O)cc1 4654872 168586279 /nfs/dbraw/zinc/58/62/79/168586279.db2.gz PMRFBLQVGJNGLU-LURJTMIESA-N 0 0 138.166 1.446 50 0 in-vitro,metabolite ADAARN C[C@H](O)c1ccc(N(C)C)cc1 1666773 168586316 /nfs/dbraw/zinc/58/63/16/168586316.db2.gz BANBVMGOUBOEHA-QMMMGPOBSA-N 0 0 165.236 1.806 50 0 ADAARN C[C@H](O)c1cccc2c1OCO2 88189881 168586425 /nfs/dbraw/zinc/58/64/25/168586425.db2.gz DGOCRYHPEUOUCO-LURJTMIESA-N 0 0 166.176 1.469 50 0 in-vitro ADAARN C[C@H](O)c1cn(-c2ccccc2)nn1 72155216 168586445 /nfs/dbraw/zinc/58/64/45/168586445.db2.gz FQVMGHGOWXLPQW-QMMMGPOBSA-N 0 0 189.218 1.321 50 0 in-vitro ADAARN C[C@H](O)c1ccccc1CO 25722916 168586831 /nfs/dbraw/zinc/58/68/31/168586831.db2.gz XVKYPJPUAOOGBQ-ZETCQYMHSA-N 0 0 152.193 1.232 50 0 in-vitro ADAARN C[C@H](O)c1cccc(NN)c1 104560149 168586874 /nfs/dbraw/zinc/58/68/74/168586874.db2.gz VEPKMNAQTQZLTN-LURJTMIESA-N 0 0 152.197 1.026 50 0 ADAARN C[C@H](O)c1ncc(C=O)s1 98095389 168586901 /nfs/dbraw/zinc/58/69/01/168586901.db2.gz ORNOGKBIVRRYLG-BYPYZUCNSA-N 0 0 157.194 1.009 50 0 in-vitro ADAARN C[C@H](O)c1cnc(C=O)s1 98096565 168587068 /nfs/dbraw/zinc/58/70/68/168587068.db2.gz JSYDCUWOVYIYKJ-BYPYZUCNSA-N 0 0 157.194 1.009 50 0 in-vitro ADAARN C[C@H](O)c1ncc(Cl)n1C 4368215 168587296 /nfs/dbraw/zinc/58/72/96/168587296.db2.gz OFMIUVSTOAUGPU-BYPYZUCNSA-N 0 0 160.604 1.127 50 0 in-vitro ADAARN C[C@H](Oc1cccc(Cl)c1)C(N)=O 5734650 168587740 /nfs/dbraw/zinc/58/77/40/168587740.db2.gz QVTINYNCTADMES-LURJTMIESA-N 0 0 199.637 1.593 50 0 ADAARN C[C@H](O)c1noc(-c2ccccc2)n1 95942560 168587993 /nfs/dbraw/zinc/58/79/93/168587993.db2.gz WNSNTPZQRIEUNR-ZETCQYMHSA-N 0 0 190.202 1.790 50 0 in-vitro ADAARN C[C@H](ON)c1ccccc1 3635302 168588375 /nfs/dbraw/zinc/58/83/75/168588375.db2.gz FMJIREFIIGRAAJ-ZETCQYMHSA-N 0 0 137.182 1.638 50 0 in-vitro ADAARN C[C@H](c1cccc(N)c1)S(C)(=O)=O 140706198 168589271 /nfs/dbraw/zinc/58/92/71/168589271.db2.gz QPGFSEYIQYFGQT-SSDOTTSWSA-N 0 0 199.275 1.374 50 0 ADAARN C[C@H](c1ccccc1)S(N)(=O)=O 50350356 168590171 /nfs/dbraw/zinc/59/01/71/168590171.db2.gz SPSQEKCXVRMSBW-SSDOTTSWSA-N 0 0 185.248 1.036 50 0 in-vitro ADAARN C[C@H](c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 406114 168591213 /nfs/dbraw/zinc/59/12/13/168591213.db2.gz IRZQDMYEJPNDEN-VXNVDRBHSA-N 0 0 179.219 1.202 50 0 biogenic,in-vitro ADAARN C[C@H]1C(=O)Nc2ccc(N)cc21 100387630 168592411 /nfs/dbraw/zinc/59/24/11/168592411.db2.gz FBGWTLQPDLOENE-RXMQYKEDSA-N 0 0 162.192 1.324 50 0 in-vitro ADAARN C[C@H]1C(=O)NC(=O)[C@H]1c1ccccc1 100722606 168592584 /nfs/dbraw/zinc/59/25/84/168592584.db2.gz BCLBGXKRVJVNMU-VXNVDRBHSA-N 0 0 189.214 1.063 50 0 ADAARN C[C@H]1C=C[C@@H](C)[C@@H](CO)[C@H]1CO 5369291 168592714 /nfs/dbraw/zinc/59/27/14/168592714.db2.gz GOZIOROFONQSKH-YNFQOJQRSA-N 0 0 170.252 1.045 50 0 ADAARN C[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1 85879241 168592745 /nfs/dbraw/zinc/59/27/45/168592745.db2.gz BCLBGXKRVJVNMU-APPZFPTMSA-N 0 0 189.214 1.063 50 0 ADAARN C[C@H]1C=C(c2ccccc2)S1(=O)=O 45027608 168592756 /nfs/dbraw/zinc/59/27/56/168592756.db2.gz MOMLWCWNRURKEZ-QMMMGPOBSA-N 0 0 194.255 1.844 50 0 ADAARN C[C@H]1C(=O)Nc2ncccc21 65743267 168592973 /nfs/dbraw/zinc/59/29/73/168592973.db2.gz CBWBAYHNXLTJPQ-RXMQYKEDSA-N 0 0 148.165 1.137 50 0 in-vitro ADAARN C[C@H]1C(=O)N(C)c2ccc(O)cc21 2524744 168593165 /nfs/dbraw/zinc/59/31/65/168593165.db2.gz YQPARKFXCYFIBD-ZCFIWIBFSA-N 0 0 177.203 1.472 50 0 ADAARN C[C@H]1C(=O)N[C@@H]1c1ccccc1 39367473 168593186 /nfs/dbraw/zinc/59/31/86/168593186.db2.gz NTBKASWPIFDNRJ-APPZFPTMSA-N 0 0 161.204 1.494 50 0 in-vitro ADAARN C[C@H]1C=CC2=C(CCC2)NC1=O 45027619 168593319 /nfs/dbraw/zinc/59/33/19/168593319.db2.gz QGZBSUXDURPPIU-ZETCQYMHSA-N 0 0 163.220 1.747 50 0 ADAARN C[C@H]1CC(=O)N(c2ccccc2)N1 2566522 168593762 /nfs/dbraw/zinc/59/37/62/168593762.db2.gz NSVAOQFPUMLQNO-QMMMGPOBSA-N 0 0 176.219 1.316 50 0 ADAARN C[C@H]1CC(=O)[C@@H]1C 88177399 168594162 /nfs/dbraw/zinc/59/41/62/168594162.db2.gz GLVGZXHESDAIMP-CRCLSJGQSA-N 0 0 98.145 1.231 50 0 ADAARN C[C@H]1CC(=O)C[C@@H](C)O1 16125364 168594481 /nfs/dbraw/zinc/59/44/81/168594481.db2.gz FZXBJPDVINOGBR-OLQVQODUSA-N 0 0 128.171 1.143 50 0 in-vitro ADAARN C[C@H]1CC(=O)CC(C)(C)C1=O 391989 168594533 /nfs/dbraw/zinc/59/45/33/168594533.db2.gz HVHHZSFNAYSPSA-LURJTMIESA-N 0 0 154.209 1.581 50 0 endogenous,in-man ADAARN C[C@H]1CC(=O)c2ccccc2[S@]1=O 32191502 168595715 /nfs/dbraw/zinc/59/57/15/168595715.db2.gz UBTQFXYAEHTTCH-WPPNPWJKSA-N 0 0 194.255 1.769 50 0 ADAARN C[C@H]1CC(=O)c2c(O)cc(O)cc2N1 34065044 168595946 /nfs/dbraw/zinc/59/59/46/168595946.db2.gz BNEPFPNDLPNULY-YFKPBYRVSA-N 0 0 193.202 1.485 50 0 ADAARN C[C@H]1CC=NN1C(=O)c1cccnc1 4568 168596250 /nfs/dbraw/zinc/59/62/50/168596250.db2.gz KKMMIKKVFRCZBO-QMMMGPOBSA-N 0 0 189.218 1.302 50 0 ADAARN C[C@H]1CC=CC[C@@H]1CO 4528599 168596763 /nfs/dbraw/zinc/59/67/63/168596763.db2.gz FNCRYRFSEYFWQZ-JGVFFNPUSA-N 0 0 126.199 1.581 50 0 ADAARN C[C@H]1CC=NN1C(=O)c1ccccc1 4725050 168597244 /nfs/dbraw/zinc/59/72/44/168597244.db2.gz BOVNAKJVGSLVTI-VIFPVBQESA-N 0 0 188.230 1.907 50 0 ADAARN C[C@H]1CCCCN1C(=S)NC1CC1 13826542 168598697 /nfs/dbraw/zinc/59/86/97/168598697.db2.gz MPCOEOOSKAOMEK-QMMMGPOBSA-N 0 0 198.335 1.898 50 0 ADAARN C[C@H]1CCCCN1C(=O)C1CC1 6253332 168599108 /nfs/dbraw/zinc/59/91/08/168599108.db2.gz ZPRSFJHIOSCJFZ-QMMMGPOBSA-N 0 0 167.252 1.797 50 0 ADAARN C[C@H]1CCCCN1C(=O)[C@@H]1CCCO1 5529152 168600061 /nfs/dbraw/zinc/60/00/61/168600061.db2.gz QHJZZCOBKALCFD-UWVGGRQHSA-N 0 0 197.278 1.566 50 0 ADAARN C[C@H]1CCCC[C@@H]1NN 19391459 168601291 /nfs/dbraw/zinc/60/12/91/168601291.db2.gz HGUXYOWDRGZHTL-BQBZGAKWSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN C[C@H]1CCCC[C@@H]1O 1701830 168602134 /nfs/dbraw/zinc/60/21/34/168602134.db2.gz NDVWOBYBJYUSMF-BQBZGAKWSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN C[C@H]1CCCN(N=O)C1 5751954 168606195 /nfs/dbraw/zinc/60/61/95/168606195.db2.gz ADDORFBRRWECKX-LURJTMIESA-N 0 0 128.175 1.400 50 0 ADAARN C[C@H]1CCCS1 2039244 168606678 /nfs/dbraw/zinc/60/66/78/168606678.db2.gz AJPGNQYBSTXCJE-YFKPBYRVSA-N 0 0 102.202 1.902 50 0 in-vitro ADAARN C[C@H]1CCCO1 5226872 168608477 /nfs/dbraw/zinc/60/84/77/168608477.db2.gz JWUJQDFVADABEY-YFKPBYRVSA-N 0 0 86.134 1.185 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H](C)[C@@H]1O 238449375 168609108 /nfs/dbraw/zinc/60/91/08/168609108.db2.gz MOISVRZIQDQVPF-JIGDXULJSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H](C)[C@]12NC(=O)NC2=O 242750504 168609228 /nfs/dbraw/zinc/60/92/28/168609228.db2.gz ZOYJOBRRNSPAGZ-MTBHXBHISA-N 0 0 196.250 1.021 50 0 ADAARN C[C@H]1CCC[C@@H](CO)C1 34426555 168609958 /nfs/dbraw/zinc/60/99/58/168609958.db2.gz KGSNUSZZYWSOFK-JGVFFNPUSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](C)C1O 1587614 168611710 /nfs/dbraw/zinc/61/17/10/168611710.db2.gz MOISVRZIQDQVPF-BQBZGAKWSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](CO)C1 34426553 168611962 /nfs/dbraw/zinc/61/19/62/168611962.db2.gz KGSNUSZZYWSOFK-YUMQZZPRSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN C[C@H]1CCC[C@@]2(C1)NC(=S)N(C)N2 4601623 168612032 /nfs/dbraw/zinc/61/20/32/168612032.db2.gz KUKIDMXHXFZCEB-IONNQARKSA-N 0 0 199.323 1.217 50 0 ADAARN C[C@H]1CCC[C@]12CNC(=O)C2 85133633 168612703 /nfs/dbraw/zinc/61/27/03/168612703.db2.gz VZLDTLPZABHGLE-CBAPKCEASA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN C[C@H]1CCC[C@]2(C1)NC(=S)N(C)N2 4601633 168613254 /nfs/dbraw/zinc/61/32/54/168613254.db2.gz KUKIDMXHXFZCEB-CBAPKCEASA-N 0 0 199.323 1.217 50 0 ADAARN C[C@H]1CCNc2ccnn21 95830975 168620524 /nfs/dbraw/zinc/62/05/24/168620524.db2.gz WQGGGHXMJMYBRN-LURJTMIESA-N 0 0 137.186 1.260 50 0 ADAARN C[C@H]1CC[C@@H](CO)CC1 238483660 168621362 /nfs/dbraw/zinc/62/13/62/168621362.db2.gz OSINZLLLLCUKJH-ZKCHVHJHSA-N 0 0 128.215 1.805 50 0 ADAARN C[C@H]1CC[C@@H](O)C1 5752028 168621372 /nfs/dbraw/zinc/62/13/72/168621372.db2.gz VEALHWXMCIRWGC-NTSWFWBYSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@H]1CC[C@@](C[NH3+])(CC(=O)[O-])C1 33961504 168624004 /nfs/dbraw/zinc/62/40/04/168624004.db2.gz HYVKVSAZCPKHDV-CBAPKCEASA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN C[C@H]1CCc2noc(N)c2C1 5175400 168627629 /nfs/dbraw/zinc/62/76/29/168627629.db2.gz IABXPHLYZUSVSO-YFKPBYRVSA-N 0 0 152.197 1.382 50 0 ADAARN C[C@H]1CN(C(=O)C2CCC2)C[C@H](C)O1 5517443 168628095 /nfs/dbraw/zinc/62/80/95/168628095.db2.gz HKODAXLTZSRZPW-IUCAKERBSA-N 0 0 197.278 1.422 50 0 ADAARN C[C@H]1CCc2nc(N)sc2C1 17159881 168628909 /nfs/dbraw/zinc/62/89/09/168628909.db2.gz PWQFLEIGKAIACN-YFKPBYRVSA-N 0 0 168.265 1.850 50 0 in-vitro ADAARN C[C@H]1CCc2n[nH]cc2C1 18560214 168628967 /nfs/dbraw/zinc/62/89/67/168628967.db2.gz PNHHYYYKTVHQTI-LURJTMIESA-N 0 0 136.198 1.535 50 0 in-vitro ADAARN C[C@H]1CN(C)C(=O)N1c1ccccc1 71773795 168630851 /nfs/dbraw/zinc/63/08/51/168630851.db2.gz PRERLLOWUCEYMJ-VIFPVBQESA-N 0 0 190.246 1.947 50 0 ADAARN C[C@H]1CN(c2ccccc2)NC1=O 17989004 168637408 /nfs/dbraw/zinc/63/74/08/168637408.db2.gz ZZEYCGJAYIHIAZ-QMMMGPOBSA-N 0 0 176.219 1.174 50 0 ADAARN C[C@H]1C[NH2+]CC[C@@H]1CCC(=O)[O-] 299805635 168639968 /nfs/dbraw/zinc/63/99/68/168639968.db2.gz YMVSWRONJXOQPB-YUMQZZPRSA-N 0 0 171.240 1.097 50 0 ADAARN C[C@H]1C[NH2+][C@@H](C(=O)[O-])c2ccccc21 82783524 168640708 /nfs/dbraw/zinc/64/07/08/168640708.db2.gz UTBHFHLAOCEXKJ-OIBJUYFYSA-N 0 0 191.230 1.519 50 0 biogenic ADAARN C[C@H]1CNc2ccccc2C(=O)N1 4686509 168642970 /nfs/dbraw/zinc/64/29/70/168642970.db2.gz XOMCUECONFZUOE-ZETCQYMHSA-N 0 0 176.219 1.230 50 0 in-vitro ADAARN C[C@H]1CNc2ccccc2N(C)C1=O 71372546 168643535 /nfs/dbraw/zinc/64/35/35/168643535.db2.gz OTZSLLCDQMWOKG-QMMMGPOBSA-N 0 0 190.246 1.711 50 0 in-vitro ADAARN C[C@H]1CNc2ccccc2O1 19769944 168643877 /nfs/dbraw/zinc/64/38/77/168643877.db2.gz YKPYSZOCOIUSEZ-ZETCQYMHSA-N 0 0 149.193 1.879 50 0 in-vitro ADAARN C[C@H]1CNc2ccccc2C1=O 71481820 168643882 /nfs/dbraw/zinc/64/38/82/168643882.db2.gz XDIJRKJCKGZOHH-ZETCQYMHSA-N 0 0 161.204 1.931 50 0 ADAARN C[C@H]1CSC[C@@H](C)O1 17286759 168646936 /nfs/dbraw/zinc/64/69/36/168646936.db2.gz OIMWMHIYQYGHIM-OLQVQODUSA-N 0 0 132.228 1.527 50 0 in-vitro ADAARN C[C@H]1C[C@@H](C)C[C@H](O)C1 103673591 168648522 /nfs/dbraw/zinc/64/85/22/168648522.db2.gz WIYNOPYNRFPWNB-JIGDXULJSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1C[C@@H](C)C[C@@](C[NH3+])(CC(=O)[O-])C1 101804926 168649902 /nfs/dbraw/zinc/64/99/02/168649902.db2.gz RITSSYUURQCBAD-JZYVYDRUSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)NC1CCCC1 12921998 168653206 /nfs/dbraw/zinc/65/32/06/168653206.db2.gz PTCFIOLDXGWVLZ-CBAPKCEASA-N 0 0 167.252 1.701 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)NC1CCC(O)CC1 33028123 168653820 /nfs/dbraw/zinc/65/38/20/168653820.db2.gz DTBNIZXRLRIURZ-NFTFJBJSSA-N 0 0 197.278 1.062 50 0 ADAARN C[C@H]1C[C@@H]1c1cc(N)n[nH]1 34939700 168656674 /nfs/dbraw/zinc/65/66/74/168656674.db2.gz PNHOYOOOPIXCBT-WHFBIAKZSA-N 0 0 137.186 1.115 50 0 in-vitro ADAARN C[C@H]1C[C@H](C)CC[C@@H]1O 17377358 168657981 /nfs/dbraw/zinc/65/79/81/168657981.db2.gz CKPQAKDCQGMTSO-CSMHCCOUSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1C[C@H](C(N)=O)c2ccccc2N1 15589947 168658712 /nfs/dbraw/zinc/65/87/12/168658712.db2.gz PCHLRPXSKLPWNG-CBAPKCEASA-N 0 0 190.246 1.460 50 0 in-vitro ADAARN C[C@H]1C[C@H](O)CC[C@H]1C 4743569 168661458 /nfs/dbraw/zinc/66/14/58/168661458.db2.gz ZBAXJUPCYVIBSP-GJMOJQLCSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1C[C@H]1C(=O)Nc1ccncc1 32732242 168662972 /nfs/dbraw/zinc/66/29/72/168662972.db2.gz NMDUCXOHBJSPDE-IONNQARKSA-N 0 0 176.219 1.676 50 0 ADAARN C[C@H]1C[C@H]1C(=O)NCc1ccccc1 32975557 168663013 /nfs/dbraw/zinc/66/30/13/168663013.db2.gz DBMVYOYQBDNAID-GXSJLCMTSA-N 0 0 189.258 1.959 50 0 ADAARN C[C@H]1Cc2c(N)cccc2O1 82840206 168665241 /nfs/dbraw/zinc/66/52/41/168665241.db2.gz YCUCQIAXBTUSFL-LURJTMIESA-N 0 0 149.193 1.592 50 0 ADAARN C[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@@H]1O 71786149 168666143 /nfs/dbraw/zinc/66/61/43/168666143.db2.gz BINGGDNIAGPACQ-AATLWQCWSA-N 0 0 198.262 1.156 50 0 ADAARN C[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O 71786150 168666163 /nfs/dbraw/zinc/66/61/63/168666163.db2.gz BINGGDNIAGPACQ-XKNYDFJKSA-N 0 0 198.262 1.156 50 0 ADAARN C[C@H]1Cc2ccccc2NC1=O 19046398 168666721 /nfs/dbraw/zinc/66/67/21/168666721.db2.gz DBWYGOJLDBJJLU-ZETCQYMHSA-N 0 0 161.204 1.817 50 0 ADAARN C[C@H]1Cc2ccccc2OC1=O 34621835 168667398 /nfs/dbraw/zinc/66/73/98/168667398.db2.gz VKACUMNDDKMYEC-ZETCQYMHSA-N 0 0 162.188 1.784 50 0 ADAARN C[C@H]1Cc2cccc(O)c2C(=O)O1 391163 168667496 /nfs/dbraw/zinc/66/74/96/168667496.db2.gz KWILGNNWGSNMPA-LURJTMIESA-N 0 0 178.187 1.494 50 0 biogenic,in-vitro ADAARN C[C@H]1Cc2cc(C=O)ccc2O1 4975325 168667741 /nfs/dbraw/zinc/66/77/41/168667741.db2.gz TUWMUONNJDXMIR-ZETCQYMHSA-N 0 0 162.188 1.823 50 0 in-vitro ADAARN C[C@H]1Cc2ccccc2C(=S)N1 311276 168667894 /nfs/dbraw/zinc/66/78/94/168667894.db2.gz IIQJIUVGFDXFAC-ZETCQYMHSA-N 0 0 177.272 1.896 50 0 ADAARN C[C@H]1Nc2ccccc2NC1=O 3883659 168669966 /nfs/dbraw/zinc/66/99/66/168669966.db2.gz BEAJCHFCYQOFGS-ZCFIWIBFSA-N 0 0 162.192 1.439 50 0 in-vitro ADAARN C[C@H]1SCCC1=O 5227198 168673228 /nfs/dbraw/zinc/67/32/28/168673228.db2.gz YMZZPMVKABUEBL-SCSAIBSYSA-N 0 0 116.185 1.081 50 0 endogenous,in-man ADAARN C[C@H]1Oc2ccc(F)cc2NC1=O 58235314 168673268 /nfs/dbraw/zinc/67/32/68/168673268.db2.gz YXPWKASGRAGXCE-RXMQYKEDSA-N 0 0 181.166 1.545 50 0 ADAARN C[C@H]1SCCCC1=O 72220323 168674237 /nfs/dbraw/zinc/67/42/37/168674237.db2.gz XSZKBYSDJFQKLT-RXMQYKEDSA-N 0 0 130.212 1.471 50 0 ADAARN C[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1CO 71775451 168674506 /nfs/dbraw/zinc/67/45/06/168674506.db2.gz NMGSGTKBIPOQSD-KZVJFYERSA-N 0 0 140.226 1.661 50 0 ADAARN C[C@H]1[C@@H]2C(=O)N[C@@H]2[C@@H]2C[C@H]1C2(C)C 32099126 168675983 /nfs/dbraw/zinc/67/59/83/168675983.db2.gz DYJCUNKVHDGMKK-XGQMLPDNSA-N 0 0 179.263 1.413 50 0 ADAARN C[C@H]1c2ccccc2C[C@@H]1O 39241504 168679582 /nfs/dbraw/zinc/67/95/82/168679582.db2.gz FNQQSDCQOLMENF-XVKPBYJWSA-N 0 0 148.205 1.707 50 0 in-vitro ADAARN C[C@](C[NH3+])(Cc1ccccc1)C(=O)[O-] 11979408 168680060 /nfs/dbraw/zinc/68/00/60/168680060.db2.gz UYBTWIFVVMOWCQ-LLVKDONJSA-N 0 0 193.246 1.279 50 0 in-vitro ADAARN C[C@](Cl)(Br)CO 2571349 168680278 /nfs/dbraw/zinc/68/02/78/168680278.db2.gz XBFZDBNOBZUNFF-GSVOUGTGSA-N 0 0 173.437 1.329 50 0 ADAARN C[C@](N)(C1CC1)C(F)(F)F 71790788 168682358 /nfs/dbraw/zinc/68/23/58/168682358.db2.gz OUONWDBVSAWBDK-YFKPBYRVSA-N 0 0 153.147 1.676 50 0 in-vitro ADAARN C[C@]1(C2CCCC2)CNC(=O)C1 85133686 168684249 /nfs/dbraw/zinc/68/42/49/168684249.db2.gz LSMUFNCDUFYDMF-SNVBAGLBSA-N 0 0 167.252 1.703 50 0 in-vitro ADAARN C[C@]1(C(N)=O)CC=CCC1 33864586 168685023 /nfs/dbraw/zinc/68/50/23/168685023.db2.gz QLTVNOWJTFRSSC-QMMMGPOBSA-N 0 0 139.198 1.218 50 0 in-vitro ADAARN C[C@]1(CO)CC=CCC1 4578681 168685854 /nfs/dbraw/zinc/68/58/54/168685854.db2.gz VIOBFIJCQJNINF-QMMMGPOBSA-N 0 0 126.199 1.725 50 0 ADAARN C[C@]1(CO)CC1(F)F 34347228 168686514 /nfs/dbraw/zinc/68/65/14/168686514.db2.gz LVSLCFWHJCUZNL-SCSAIBSYSA-N 0 0 122.114 1.024 50 0 ADAARN C[C@]1(Cc2ccccc2)CNC(=O)C1 36477599 168686656 /nfs/dbraw/zinc/68/66/56/168686656.db2.gz HWDGJMFGXWYNAQ-GFCCVEGCSA-N 0 0 189.258 1.755 50 0 in-vitro ADAARN C[C@]1(O)CC=CCC1 5764276 168687848 /nfs/dbraw/zinc/68/78/48/168687848.db2.gz TYTCCHDSBUCLPV-ZETCQYMHSA-N 0 0 112.172 1.478 50 0 ADAARN C[C@]1(c2ccccc2)CCC(=O)NC1 1698295 168689554 /nfs/dbraw/zinc/68/95/54/168689554.db2.gz VUKGJPNDNWZTOQ-LBPRGKRZSA-N 0 0 189.258 1.854 50 0 in-vitro ADAARN C[C@]12C=C[C@H](O)C[C@@H]1C[C@@H](O)CC2 216300348 168690707 /nfs/dbraw/zinc/69/07/07/168690707.db2.gz LCDRGHHSGHFUSB-VPOLOUISSA-N 0 0 182.263 1.475 50 0 ADAARN C[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)CC2 25624880 168690743 /nfs/dbraw/zinc/69/07/43/168690743.db2.gz LCDRGHHSGHFUSB-UKKRHICBSA-N 0 0 182.263 1.475 50 0 ADAARN C[C@]12CC=CC[C@@]1(C)C(=O)N2 45069681 168690769 /nfs/dbraw/zinc/69/07/69/168690769.db2.gz OUWRPGVSULMWOC-IUCAKERBSA-N 0 0 151.209 1.231 50 0 ADAARN C[C@]12C=C[C@H](O)C[C@@H]1C[C@H](O)CC2 253590903 168691254 /nfs/dbraw/zinc/69/12/54/168691254.db2.gz LCDRGHHSGHFUSB-LMLFDSFASA-N 0 0 182.263 1.475 50 0 ADAARN C[C@]12C=C[C@@H](O)C[C@@]1(C)C2 43761766 168691375 /nfs/dbraw/zinc/69/13/75/168691375.db2.gz VAYICGRPGWXKOH-HLTSFMKQSA-N 0 0 138.210 1.724 50 0 ADAARN C[C@]12CC(=O)CC[C@H]1C2 143794804 168691467 /nfs/dbraw/zinc/69/14/67/168691467.db2.gz UAUPTAVQQXHYHZ-XPUUQOCRSA-N 0 0 124.183 1.766 50 0 ADAARN C[S@](=N)(=O)c1ccc(N)cc1 100447908 168694434 /nfs/dbraw/zinc/69/44/34/168694434.db2.gz NOVPSHLSKWPHFB-NSHDSACASA-N 0 0 170.237 1.304 50 0 ADAARN C[S@](=O)c1ccc(O)cc1 4015386 168694446 /nfs/dbraw/zinc/69/44/46/168694446.db2.gz ZCQSJUGIZGMDDA-SNVBAGLBSA-N 0 0 156.206 1.130 50 0 in-vitro ADAARN C[S@](=O)c1ccccc1 13564 168694611 /nfs/dbraw/zinc/69/46/11/168694611.db2.gz JXTGICXCHWMCPM-SECBINFHSA-N 0 0 140.207 1.424 50 0 in-vitro ADAARN C[S@](=O)c1ccc(F)cc1 33835223 168694846 /nfs/dbraw/zinc/69/48/46/168694846.db2.gz PQOHTVHAGPPTEE-SNVBAGLBSA-N 0 0 158.197 1.563 50 0 ADAARN C[Si](C)(C)c1ncccc1F 169808676 168695461 /nfs/dbraw/zinc/69/54/61/168695461.db2.gz PLAVGOMINOBWRI-UHFFFAOYSA-N 0 0 169.275 1.766 50 0 ADAARN C[Si](C)(C)c1ccccn1 169743374 168695506 /nfs/dbraw/zinc/69/55/06/168695506.db2.gz IBLKFJNZUSUTPB-UHFFFAOYSA-N 0 0 151.285 1.627 50 0 ADAARN Cc1[nH]c(=O)cc2ccsc12 30677846 168696346 /nfs/dbraw/zinc/69/63/46/168696346.db2.gz KZSNNLPIFKZLIM-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN Cc1[nH]c(=O)cc2ccccc12 8578824 168697094 /nfs/dbraw/zinc/69/70/94/168697094.db2.gz WZERFHYFSWMIRV-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1[nH]c(=S)[nH]c1C 15892418 168697426 /nfs/dbraw/zinc/69/74/26/168697426.db2.gz RJZVFQDMZHOHKT-UHFFFAOYSA-N 0 0 128.200 1.689 50 0 in-vitro ADAARN Cc1[nH]c2ccc(C(N)=O)cc2c1C 8535854 168698359 /nfs/dbraw/zinc/69/83/59/168698359.db2.gz MGDDNBUVXGOULU-UHFFFAOYSA-N 0 0 188.230 1.884 50 0 in-vitro ADAARN Cc1[nH]c2ccccc2c1CC(N)=O 37390063 168699680 /nfs/dbraw/zinc/69/96/80/168699680.db2.gz NUPOXGRMCZCHAX-UHFFFAOYSA-N 0 0 188.230 1.504 50 0 ADAARN Cc1c(N)n[nH]c1-c1ccccc1 18088124 168704298 /nfs/dbraw/zinc/70/42/98/168704298.db2.gz PJNHMZXAVFWBIL-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1c(Br)[nH]ccc1=O 71603046 168705765 /nfs/dbraw/zinc/70/57/65/168705765.db2.gz DXLGOXJFPYCJDI-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN Cc1c(Br)ncn1C 22001029 168706049 /nfs/dbraw/zinc/70/60/49/168706049.db2.gz QSAIPHWPPRDIEC-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 ADAARN Cc1c(-c2ccno2)cnn1C 2526673 168706171 /nfs/dbraw/zinc/70/61/71/168706171.db2.gz BNPQWZDZRNPLAU-UHFFFAOYSA-N 0 0 163.180 1.384 50 0 in-vitro ADAARN Cc1c(C=O)c(C)n(C)c1C 22122309 168706765 /nfs/dbraw/zinc/70/67/65/168706765.db2.gz JGQKLLSCCLQIFD-UHFFFAOYSA-N 0 0 151.209 1.763 50 0 in-vitro ADAARN Cc1c(C(N)=O)[nH]c2c(C)cccc12 107402319 168706772 /nfs/dbraw/zinc/70/67/72/168706772.db2.gz MXZRISNMOZVYKI-UHFFFAOYSA-N 0 0 188.230 1.884 50 0 ADAARN Cc1c(C(N)=O)oc2ccccc12 27529780 168706886 /nfs/dbraw/zinc/70/68/86/168706886.db2.gz RMLAVIVIBFRHAX-UHFFFAOYSA-N 0 0 175.187 1.840 50 0 ADAARN Cc1c(C)n(C)c(=S)n1C 39238656 168707247 /nfs/dbraw/zinc/70/72/47/168707247.db2.gz UEALYGMEMQDEMQ-UHFFFAOYSA-N 0 0 156.254 1.710 50 0 ADAARN Cc1c(C2CCOCC2)noc1N 61673041 168707561 /nfs/dbraw/zinc/70/75/61/168707561.db2.gz ROCOXESJNLSOFA-UHFFFAOYSA-N 0 0 182.223 1.459 50 0 ADAARN Cc1c(Cl)cnc2[nH]cnc12 45820933 168710077 /nfs/dbraw/zinc/71/00/77/168710077.db2.gz FFNUNCZPNJGSCF-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1c(Cl)cnc2c1OCCO2 66054446 168710170 /nfs/dbraw/zinc/71/01/70/168710170.db2.gz RQMBKYDYKXCDAB-UHFFFAOYSA-N 0 0 185.610 1.815 50 0 in-vitro ADAARN Cc1c(Cl)ccc(N)c1N 14985723 168710389 /nfs/dbraw/zinc/71/03/89/168710389.db2.gz MJASWYJHGMJHER-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 ADAARN Cc1c(CO)cnn1-c1ccccc1 158818 168710971 /nfs/dbraw/zinc/71/09/71/168710971.db2.gz JTNWKZVHKLAHTN-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 in-vitro ADAARN Cc1c(Cl)cnn1C 34925004 168710982 /nfs/dbraw/zinc/71/09/82/168710982.db2.gz RWTRCMOQRZZLML-UHFFFAOYSA-N 0 0 130.578 1.382 50 0 ADAARN Cc1c(Cl)ccnc1CO 35076491 168711409 /nfs/dbraw/zinc/71/14/09/168711409.db2.gz IPJMZFJRPTWZTD-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN Cc1c(F)ccc(N)c1N 14985731 168711939 /nfs/dbraw/zinc/71/19/39/168711939.db2.gz PSGAKWLMABPVAC-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 in-vitro ADAARN Cc1c(F)cccc1S(C)(=O)=O 90558621 168712433 /nfs/dbraw/zinc/71/24/33/168712433.db2.gz NLIAYVPQLLIZHN-UHFFFAOYSA-N 0 0 188.223 1.538 50 0 in-vitro ADAARN Cc1c(F)cc(N)cc1F 2243132 168712747 /nfs/dbraw/zinc/71/27/47/168712747.db2.gz QPIOXIGUXPBDHD-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 in-vitro ADAARN Cc1c(F)cc(F)cc1C(N)=O 91252342 168712977 /nfs/dbraw/zinc/71/29/77/168712977.db2.gz RASBWMSGTUCOQV-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 ADAARN Cc1c(F)cnc(N)c1F 98181224 168713403 /nfs/dbraw/zinc/71/34/03/168713403.db2.gz AEUFCUWKEZOOCK-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 ADAARN Cc1c(N)ccc2n[nH]cc12 14985954 168713681 /nfs/dbraw/zinc/71/36/81/168713681.db2.gz MCJKSYZMURIBSI-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1c(N)cccc1N1CCCC1=O 21958378 168714053 /nfs/dbraw/zinc/71/40/53/168714053.db2.gz ZIAORLULYDTYAK-UHFFFAOYSA-N 0 0 190.246 1.704 50 0 in-vitro ADAARN Cc1c(N)ccnc1Br 39258450 168714090 /nfs/dbraw/zinc/71/40/90/168714090.db2.gz NYMGGRYETCRBSP-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1c(N)cnn1-c1ccccc1F 48218396 168714127 /nfs/dbraw/zinc/71/41/27/168714127.db2.gz NZWQYZBRRBDBQD-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1c(N)cnn1CC(F)(F)F 148620814 168714142 /nfs/dbraw/zinc/71/41/42/168714142.db2.gz COAOZXRTFDMTBF-UHFFFAOYSA-N 0 0 179.145 1.336 50 0 ADAARN Cc1c(N)ccc(F)c1F 34353983 168714159 /nfs/dbraw/zinc/71/41/59/168714159.db2.gz HYODOAMUBRENLA-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 in-vitro ADAARN Cc1c(N)cccc1CO 389568 168714354 /nfs/dbraw/zinc/71/43/54/168714354.db2.gz UVYZMJMDIMWDNJ-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 ADAARN Cc1cc(-c2cc(C)[nH]n2)n[nH]1 18140761 168722305 /nfs/dbraw/zinc/72/23/05/168722305.db2.gz QPMQZGLMSZICKZ-UHFFFAOYSA-N 0 0 162.196 1.417 50 0 ADAARN Cc1cc(-n2cccn2)ccc1C=O 19089878 168723265 /nfs/dbraw/zinc/72/32/65/168723265.db2.gz KDHRBBGULNYWMM-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1cc(-c2nccs2)nc(N)n1 42784458 168723282 /nfs/dbraw/zinc/72/32/82/168723282.db2.gz RNULSDNUWKDSSC-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 in-vitro ADAARN Cc1cc(-c2nnco2)ccc1N 19512254 168723335 /nfs/dbraw/zinc/72/33/35/168723335.db2.gz NILODKYHYUPDSB-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cc(-c2noc(N)n2)ccc1F 52708789 168724519 /nfs/dbraw/zinc/72/45/19/168724519.db2.gz MDAZSCJNAYMOEJ-UHFFFAOYSA-N 0 0 193.181 1.766 50 0 ADAARN Cc1cc(=O)[nH]c2ccccc12 8586366 168724744 /nfs/dbraw/zinc/72/47/44/168724744.db2.gz APLVPBUBDFWWAD-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 biogenic,in-vitro ADAARN Cc1cc(=O)c2cc(N)ccc2n1C 40538043 168724769 /nfs/dbraw/zinc/72/47/69/168724769.db2.gz OYSKMRJTBKNROP-UHFFFAOYSA-N 0 0 188.230 1.429 50 0 ADAARN Cc1cc(=O)[nH]cc1Br 12471910 168724800 /nfs/dbraw/zinc/72/48/00/168724800.db2.gz BYGNXKDNIFHZHQ-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2nn(C(C)C)cc12 12397799 168725003 /nfs/dbraw/zinc/72/50/03/168725003.db2.gz PUUBSWPIPKQFLB-UHFFFAOYSA-N 0 0 191.234 1.614 50 0 ADAARN Cc1cc(=O)c2cc(N)ccc2[nH]1 8733395 168725662 /nfs/dbraw/zinc/72/56/62/168725662.db2.gz VMOLEJRCXLMFFH-UHFFFAOYSA-N 0 0 174.203 1.419 50 0 biogenic,in-vitro ADAARN Cc1cc(=O)[nH]c(-c2ccncc2)n1 18055963 168725706 /nfs/dbraw/zinc/72/57/06/168725706.db2.gz UFMQZZRBKSOEKS-UHFFFAOYSA-N 0 0 187.202 1.140 50 0 ADAARN Cc1cc(C(=O)C=O)ccc1F 39341039 168730297 /nfs/dbraw/zinc/73/02/97/168730297.db2.gz WGYLZNZFHRVNHH-UHFFFAOYSA-N 0 0 166.151 1.516 50 0 in-vitro ADAARN Cc1cc(C(=O)NC(C)(C)C)on1 5006747 168731044 /nfs/dbraw/zinc/73/10/44/168731044.db2.gz MDEKGHDMJHVVKO-UHFFFAOYSA-N 0 0 182.223 1.511 50 0 ADAARN Cc1cc(C(=O)NCC2CCC2)on1 40089025 168731559 /nfs/dbraw/zinc/73/15/59/168731559.db2.gz UFWJBNXVFGZAGF-UHFFFAOYSA-N 0 0 194.234 1.513 50 0 ADAARN Cc1cc(C(=O)NC2CC2)c(C)o1 32719976 168731723 /nfs/dbraw/zinc/73/17/23/168731723.db2.gz AGZYJMLBBMJPCJ-UHFFFAOYSA-N 0 0 179.219 1.789 50 0 ADAARN Cc1cc(C)c(S(N)(=O)=O)cc1C 571035 168740247 /nfs/dbraw/zinc/74/02/47/168740247.db2.gz JEUPYYVSBPSDCH-UHFFFAOYSA-N 0 0 199.275 1.259 50 0 in-vitro ADAARN Cc1cc(C)c2c(N)nsc2n1 1279327 168741129 /nfs/dbraw/zinc/74/11/29/168741129.db2.gz YIHZHHMMABBXRE-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 in-vitro ADAARN Cc1cc(C)c2c(=O)[nH]nc-2[nH]1 12479792 168741662 /nfs/dbraw/zinc/74/16/62/168741662.db2.gz CMSUKWHWNLICEI-UHFFFAOYSA-N 0 0 163.180 1.280 50 0 in-vitro ADAARN Cc1cc(C)c2c(c1)CC(=O)N2 15017884 168741995 /nfs/dbraw/zinc/74/19/95/168741995.db2.gz GGSRSTGKSSROFH-UHFFFAOYSA-N 0 0 161.204 1.798 50 0 ADAARN Cc1cc(C)c2c(c1)NC(=O)CO2 9189734 168742072 /nfs/dbraw/zinc/74/20/72/168742072.db2.gz HXZLAUWTVQHBAA-UHFFFAOYSA-N 0 0 177.203 1.634 50 0 ADAARN Cc1cc(C)c2c(N)noc2n1 12359598 168742161 /nfs/dbraw/zinc/74/21/61/168742161.db2.gz DYMSNXTUZQZFSM-UHFFFAOYSA-N 0 0 163.180 1.422 50 0 in-vitro ADAARN Cc1cc(C)cc(-n2cnnn2)c1 4602631 168742501 /nfs/dbraw/zinc/74/25/01/168742501.db2.gz QOIQAANBZHMWDM-UHFFFAOYSA-N 0 0 174.207 1.279 50 0 ADAARN Cc1cc(C)c2c(n1)SCC(=O)N2 26438403 168742580 /nfs/dbraw/zinc/74/25/80/168742580.db2.gz DMGMALMQYGCCMB-UHFFFAOYSA-N 0 0 194.259 1.743 50 0 ADAARN Cc1cc(C)c2ccc(=O)[nH]c2n1 6069665 168742997 /nfs/dbraw/zinc/74/29/97/168742997.db2.gz MSEDGUHRFPAFFW-UHFFFAOYSA-N 0 0 174.203 1.540 50 0 ADAARN Cc1cc(C)cc(C(=O)C=O)c1 83255446 168743538 /nfs/dbraw/zinc/74/35/38/168743538.db2.gz COKLAMNWIKZGIN-UHFFFAOYSA-N 0 0 162.188 1.685 50 0 in-vitro ADAARN Cc1cc(C)c2sc(N)nc2n1 26421170 168744179 /nfs/dbraw/zinc/74/41/79/168744179.db2.gz XATFKQJGJSMAJW-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 in-vitro ADAARN Cc1cc(C)c2nc(CO)[nH]c2n1 149817856 168744191 /nfs/dbraw/zinc/74/41/91/168744191.db2.gz KKQIUNASZAWCJV-UHFFFAOYSA-N 0 0 177.207 1.067 50 0 ADAARN Cc1cc(C)c2nc(C)c(=O)[nH]c2c1 27921 168744396 /nfs/dbraw/zinc/74/43/96/168744396.db2.gz ZDBPQFCPIALBPE-UHFFFAOYSA-N 0 0 188.230 1.848 50 0 ADAARN Cc1cc(C)cc(CO)c1 2012762 168744549 /nfs/dbraw/zinc/74/45/49/168744549.db2.gz IQWWTJDRVBWBEL-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN Cc1cc(C)cc(O[C@@H](C)C(N)=O)c1 8498860 168744753 /nfs/dbraw/zinc/74/47/53/168744753.db2.gz WAZPKQNXALZFDZ-VIFPVBQESA-N 0 0 193.246 1.556 50 0 ADAARN Cc1cc(C)cc([C@H]([NH3+])C(=O)[O-])c1 2582476 168744941 /nfs/dbraw/zinc/74/49/41/168744941.db2.gz YDZDSCDHEYQPSA-VIFPVBQESA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1cc(C)cc([C@@H]([NH3+])CC(=O)[O-])c1 3678227 168745127 /nfs/dbraw/zinc/74/51/27/168745127.db2.gz YBIJIOITROSVBG-JTQLQIEISA-N 0 0 193.246 1.778 50 0 ADAARN Cc1cc(C)cc(C[C@@H]([NH3+])C(=O)[O-])c1 2046234 168745994 /nfs/dbraw/zinc/74/59/94/168745994.db2.gz BJEFUMBSVAPULZ-SNVBAGLBSA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN Cc1cc(C)n(CC(C)(C)O)n1 37694434 168746636 /nfs/dbraw/zinc/74/66/36/168746636.db2.gz OOMGWURBDGQCTM-UHFFFAOYSA-N 0 0 168.240 1.271 50 0 ADAARN Cc1cc(C)n(CC(F)F)n1 12395640 168746974 /nfs/dbraw/zinc/74/69/74/168746974.db2.gz POLVCIQJUMATEJ-UHFFFAOYSA-N 0 0 160.167 1.765 50 0 ADAARN Cc1cc(C)n(C[C@H](C)C(N)=S)n1 12394401 168747745 /nfs/dbraw/zinc/74/77/45/168747745.db2.gz UHJWTAJUINNKGR-LURJTMIESA-N 0 0 197.307 1.422 50 0 ADAARN Cc1cc(C)n(CCC(N)=S)n1 3205801 168747786 /nfs/dbraw/zinc/74/77/86/168747786.db2.gz PGTKWFVQPSVSEL-UHFFFAOYSA-N 0 0 183.280 1.176 50 0 ADAARN Cc1cc(C)n(-c2ccc(N)cn2)n1 12481146 168747817 /nfs/dbraw/zinc/74/78/17/168747817.db2.gz HISLDWBPLJCQMW-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 in-vitro ADAARN Cc1cc(C)n(-c2ncccc2N)n1 19769997 168747952 /nfs/dbraw/zinc/74/79/52/168747952.db2.gz SEJKDZHMMJUZHS-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN Cc1cc(C)n2c(Cl)nnc2n1 22126696 168748176 /nfs/dbraw/zinc/74/81/76/168748176.db2.gz ILRREHJQBUFOFT-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 ADAARN Cc1cc(C)n2[nH]c(=S)nc2n1 5730372 168748638 /nfs/dbraw/zinc/74/86/38/168748638.db2.gz PZXUJTDXOFHNKC-UHFFFAOYSA-N 0 0 180.236 1.030 50 0 ADAARN Cc1cc(C)on1 2504362 168748825 /nfs/dbraw/zinc/74/88/25/168748825.db2.gz FICAQKBMCKEFDI-UHFFFAOYSA-N 0 0 97.117 1.291 50 0 in-vitro ADAARN Cc1cc(C)nc(N2CCCC2)n1 150095 168749420 /nfs/dbraw/zinc/74/94/20/168749420.db2.gz QLQCSTAAXKJOMS-UHFFFAOYSA-N 0 0 177.251 1.694 50 0 ADAARN Cc1cc(C)nc(CO)c1 5330608 168749708 /nfs/dbraw/zinc/74/97/08/168749708.db2.gz VKQZCYMDNLIADD-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 in-vitro ADAARN Cc1cc(C)n2nccc2n1 3607674 168749910 /nfs/dbraw/zinc/74/99/10/168749910.db2.gz LBWVNVFQCVTMMH-UHFFFAOYSA-N 0 0 147.181 1.346 50 0 in-vitro ADAARN Cc1cc(C=O)c(C)[nH]1 1769325 168750233 /nfs/dbraw/zinc/75/02/33/168750233.db2.gz GTWDXQPFVZMHNZ-UHFFFAOYSA-N 0 0 123.155 1.444 50 0 ADAARN Cc1cc(C=O)ccc1O 2539478 168750366 /nfs/dbraw/zinc/75/03/66/168750366.db2.gz BAKYASSDAXQKKY-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN Cc1cc(C=O)c(C)n1C 336276 168750377 /nfs/dbraw/zinc/75/03/77/168750377.db2.gz QCRYBEPPXKKXEW-UHFFFAOYSA-N 0 0 137.182 1.454 50 0 in-vitro ADAARN Cc1cc(C=O)ccc1F 157240 168750419 /nfs/dbraw/zinc/75/04/19/168750419.db2.gz NRFKZFFVTGGEQF-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1cc(C=O)cnc1N(C)C 72221121 168750445 /nfs/dbraw/zinc/75/04/45/168750445.db2.gz BVNVCWYUIDKHSR-UHFFFAOYSA-N 0 0 164.208 1.269 50 0 ADAARN Cc1cc(C=O)cc(C)n1 14982742 168750584 /nfs/dbraw/zinc/75/05/84/168750584.db2.gz OFIMNDTVWZPKIN-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 in-vitro ADAARN Cc1cc(C=O)cs1 4999814 168751101 /nfs/dbraw/zinc/75/11/01/168751101.db2.gz XITNVIKTFZONKR-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 in-vitro ADAARN Cc1cc(C=O)ccc1N(C)C 2243856 168751234 /nfs/dbraw/zinc/75/12/34/168751234.db2.gz LOONFRKFJPYULD-UHFFFAOYSA-N 0 0 163.220 1.874 50 0 ADAARN Cc1cc(C=O)cnc1-n1cccn1 87717998 168751681 /nfs/dbraw/zinc/75/16/81/168751681.db2.gz IYENJPDFPNXUPE-UHFFFAOYSA-N 0 0 187.202 1.388 50 0 in-vitro ADAARN Cc1cc(C=O)c(C)cc1C=O 32201808 168751756 /nfs/dbraw/zinc/75/17/56/168751756.db2.gz AIBJDPZNCNFKMR-UHFFFAOYSA-N 0 0 162.188 1.928 50 0 ADAARN Cc1cc(CN(C)C(=O)C2CC2)no1 40087878 168751989 /nfs/dbraw/zinc/75/19/89/168751989.db2.gz JADFPHAAKLSYGM-UHFFFAOYSA-N 0 0 194.234 1.351 50 0 ADAARN Cc1cc(CO)c(F)cc1F 35570447 168757554 /nfs/dbraw/zinc/75/75/54/168757554.db2.gz NDVLGPFATXCWGQ-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 ADAARN Cc1cc(CO)c(CO)cc1C 2566747 168757999 /nfs/dbraw/zinc/75/79/99/168757999.db2.gz VSODREOTHFONSP-UHFFFAOYSA-N 0 0 166.220 1.288 50 0 ADAARN Cc1cc(CO)c(C)o1 37405163 168758295 /nfs/dbraw/zinc/75/82/95/168758295.db2.gz YZKVNZQOYBRCPL-UHFFFAOYSA-N 0 0 126.155 1.389 50 0 in-vitro ADAARN Cc1cc(CO)cc(C)c1F 39712951 168758734 /nfs/dbraw/zinc/75/87/34/168758734.db2.gz MSVQFZNSWAQOHL-UHFFFAOYSA-N 0 0 154.184 1.935 50 0 ADAARN Cc1cc(Cl)c2n[nH]cc2n1 14951212 168758971 /nfs/dbraw/zinc/75/89/71/168758971.db2.gz GTYZRPHAMFVUEE-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1cc(Cl)c2nncn2n1 187809 168759409 /nfs/dbraw/zinc/75/94/09/168759409.db2.gz DLYNIGWBDORRRL-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN Cc1cc(Cl)cc(C(N)=O)n1 104391046 168760240 /nfs/dbraw/zinc/76/02/40/168760240.db2.gz NBKOCLQLWRAMCI-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 ADAARN Cc1cc(F)c(N)c(F)c1 82046466 168760773 /nfs/dbraw/zinc/76/07/73/168760773.db2.gz GKJBNEFMCNLWEN-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN Cc1cc(Cl)nc(N)c1N 95742653 168761113 /nfs/dbraw/zinc/76/11/13/168761113.db2.gz VWDIOYLTZODIEA-UHFFFAOYSA-N 0 0 157.604 1.208 50 0 ADAARN Cc1cc(Cl)ncc1C=O 8698229 168761327 /nfs/dbraw/zinc/76/13/27/168761327.db2.gz GDOVQVRMRKHPNI-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN Cc1cc(F)c(N)cc1F 44563555 168761409 /nfs/dbraw/zinc/76/14/09/168761409.db2.gz CWBIWGJHOJZWBJ-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 in-vitro ADAARN Cc1cc(Cl)n2ccnc2n1 34473185 168761496 /nfs/dbraw/zinc/76/14/96/168761496.db2.gz SEZYMVNWXJBYBC-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1cc(Cl)nc(C)n1 2559906 168761526 /nfs/dbraw/zinc/76/15/26/168761526.db2.gz GSXFOGXQLRLSKK-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN Cc1cc(Cl)n[nH]c1=O 17426064 168761537 /nfs/dbraw/zinc/76/15/37/168761537.db2.gz VCFUTDUJFGHTKM-UHFFFAOYSA-N 0 0 144.561 1.144 50 0 ADAARN Cc1cc(Cl)nc(-n2cccn2)n1 40351042 168761597 /nfs/dbraw/zinc/76/15/97/168761597.db2.gz KNGZUAVLJYNPPP-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1cc(Cl)cnc1N 19735877 168761705 /nfs/dbraw/zinc/76/17/05/168761705.db2.gz QTZBTBLHYPSFMG-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1cc(Cl)ccc1OCC(N)=O 242724 168761829 /nfs/dbraw/zinc/76/18/29/168761829.db2.gz GHAWJVBLTIWITR-UHFFFAOYSA-N 0 0 199.637 1.513 50 0 ADAARN Cc1cc(F)c(F)cc1N 12359155 168761896 /nfs/dbraw/zinc/76/18/96/168761896.db2.gz HKAMTWLPOCYTMX-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 in-vitro ADAARN Cc1cc(F)cc(C=O)c1 2243219 168762855 /nfs/dbraw/zinc/76/28/55/168762855.db2.gz XXPITUUQKCGWNR-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1cc(F)ccc1NC(N)=O 22220977 168762860 /nfs/dbraw/zinc/76/28/60/168762860.db2.gz YMPVQBYBYPSQEY-UHFFFAOYSA-N 0 0 168.171 1.625 50 0 ADAARN Cc1cc(F)ccc1C(N)=S 44960011 168763000 /nfs/dbraw/zinc/76/30/00/168763000.db2.gz CIVOYVGIXSEIKD-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 in-vitro ADAARN Cc1cc(F)ccc1[C@H]([NH3+])C(=O)[O-] 2528428 168763032 /nfs/dbraw/zinc/76/30/32/168763032.db2.gz XCULNOTXKQRTCI-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN Cc1cc(F)ccc1O 389593 168763083 /nfs/dbraw/zinc/76/30/83/168763083.db2.gz GKQDDKKGDIVDAG-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 ADAARN Cc1cc(F)cc(C(N)=O)c1 2243223 168763210 /nfs/dbraw/zinc/76/32/10/168763210.db2.gz LKMYINWONMOKMN-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 ADAARN Cc1cc(F)ccn1 2598989 168763664 /nfs/dbraw/zinc/76/36/64/168763664.db2.gz LEJYGRVERQVBLB-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN Cc1cc(F)cnc1N 40448817 168763758 /nfs/dbraw/zinc/76/37/58/168763758.db2.gz BGMUHNGEMIPVIY-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1cc(F)nc(C)n1 39053182 168764045 /nfs/dbraw/zinc/76/40/45/168764045.db2.gz VRDMHNPYZPJHAN-UHFFFAOYSA-N 0 0 126.134 1.233 50 0 ADAARN Cc1cc(N)c(N)cc1Cl 153342 168764054 /nfs/dbraw/zinc/76/40/54/168764054.db2.gz HOFKXNBVTNUDSH-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 in-vitro ADAARN Cc1cc(N)c(C)s1 82411273 168764794 /nfs/dbraw/zinc/76/47/94/168764794.db2.gz PQJUONYRKFPEAE-UHFFFAOYSA-N 0 0 127.212 1.947 50 0 in-vitro ADAARN Cc1cc(F)cnc1C=O 91301695 168764910 /nfs/dbraw/zinc/76/49/10/168764910.db2.gz PLYAORAIWOLGRB-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 ADAARN Cc1cc(N(C)CCO)ccc1N 35278180 168764947 /nfs/dbraw/zinc/76/49/47/168764947.db2.gz YQBACZGTCZERHM-UHFFFAOYSA-N 0 0 180.251 1.006 50 0 ADAARN Cc1cc(N)c(C)nc1Cl 95836360 168765014 /nfs/dbraw/zinc/76/50/14/168765014.db2.gz PBDZIBJFODUOCG-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 ADAARN Cc1cc(N)cnc1Br 12496063 168765358 /nfs/dbraw/zinc/76/53/58/168765358.db2.gz IEONGQZSAUAAKH-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cc(N)c2c(c1)NC(=O)[C@H](C)O2 62521563 168765750 /nfs/dbraw/zinc/76/57/50/168765750.db2.gz XZDXJRMLZZOIQX-LURJTMIESA-N 0 0 192.218 1.297 50 0 ADAARN Cc1cc(N)cc(N)c1 2041087 168766026 /nfs/dbraw/zinc/76/60/26/168766026.db2.gz LVNDUJYMLJDECN-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 in-vitro ADAARN Cc1cc(N)ccc1NC(=O)C1CC1 19736367 168766230 /nfs/dbraw/zinc/76/62/30/168766230.db2.gz LUGGHERUDDAAFI-UHFFFAOYSA-N 0 0 190.246 1.926 50 0 ADAARN Cc1cc(N)cc(N)c1C 406371 168766388 /nfs/dbraw/zinc/76/63/88/168766388.db2.gz VSWLOYIXJMPLNV-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN Cc1cc(N)cc2n[nH]cc12 14984625 168766488 /nfs/dbraw/zinc/76/64/88/168766488.db2.gz AKINGKUOTZMZTO-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1cc(N)ccc1N1CCCC1=O 1694486 168766529 /nfs/dbraw/zinc/76/65/29/168766529.db2.gz QILAIGZHEOJTNQ-UHFFFAOYSA-N 0 0 190.246 1.704 50 0 in-vitro ADAARN Cc1cc(N)ccc1F 394668 168766693 /nfs/dbraw/zinc/76/66/93/168766693.db2.gz NYMDPDNETOLVBS-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN Cc1cc(N)cc(F)c1F 75926513 168766778 /nfs/dbraw/zinc/76/67/78/168766778.db2.gz ISYXXORXVFRVKD-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN Cc1cc(N)nc(Cl)n1 1756614 168767092 /nfs/dbraw/zinc/76/70/92/168767092.db2.gz FBEIDYLEFVIOEY-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1cc(N)nn1-c1ccccc1F 54404728 168767108 /nfs/dbraw/zinc/76/71/08/168767108.db2.gz BNIGGZOGPCZKRS-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN Cc1cc(N)n(-c2ccc(F)cc2)n1 3263808 168767164 /nfs/dbraw/zinc/76/71/64/168767164.db2.gz TZLARBJWGJNNIP-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1cc(N)n(Cc2ccncc2)n1 4412657 168767438 /nfs/dbraw/zinc/76/74/38/168767438.db2.gz JVANFUCPPCNEMF-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cc(N)nn1C(C)(C)C 39133723 168767514 /nfs/dbraw/zinc/76/75/14/168767514.db2.gz LBQKIARPNRNHHQ-UHFFFAOYSA-N 0 0 153.229 1.529 50 0 in-vitro ADAARN Cc1cc(N)n(Cc2ccsc2)n1 43664255 168767536 /nfs/dbraw/zinc/76/75/36/168767536.db2.gz KALFQXSIAKKUNW-UHFFFAOYSA-N 0 0 193.275 1.884 50 0 ADAARN Cc1cc(N)n(-c2cccc(F)c2)n1 4243155 168767543 /nfs/dbraw/zinc/76/75/43/168767543.db2.gz KXQWVDJDEROCEI-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN Cc1cc(N)nc(F)c1 95768649 168767688 /nfs/dbraw/zinc/76/76/88/168767688.db2.gz FMBAHVPLPKGZNU-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1cc(N)n(Cc2cccnc2)n1 4412658 168768040 /nfs/dbraw/zinc/76/80/40/168768040.db2.gz GKHOKBZTVDVWTP-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cc(N)n(CC(C)C)n1 19090085 168768230 /nfs/dbraw/zinc/76/82/30/168768230.db2.gz IWIDVCGRTHJZHX-UHFFFAOYSA-N 0 0 153.229 1.430 50 0 in-vitro ADAARN Cc1cc(N)nc(Br)c1 35653805 168768319 /nfs/dbraw/zinc/76/83/19/168768319.db2.gz ABYCTYJDRLQBMT-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cc(N)n(-c2ccccc2)n1 18155318 168768376 /nfs/dbraw/zinc/76/83/76/168768376.db2.gz FMKMKBLHMONXJM-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1cc(NC(=O)[C@@H]2C[C@@H]2C)no1 13744247 168768913 /nfs/dbraw/zinc/76/89/13/168768913.db2.gz XJIHKKYCIKYASW-CAHLUQPWSA-N 0 0 180.207 1.578 50 0 ADAARN Cc1cc(NC2CC2)n2ncnc2c1 35047921 168768936 /nfs/dbraw/zinc/76/89/36/168768936.db2.gz OGZVPPDNFSEZBH-UHFFFAOYSA-N 0 0 188.234 1.612 50 0 ADAARN Cc1cc(NC(=O)[C@H]2CCCO2)no1 2734402 168769000 /nfs/dbraw/zinc/76/90/00/168769000.db2.gz FIXWEPXQHDIZFT-SSDOTTSWSA-N 0 0 196.206 1.101 50 0 ADAARN Cc1cc(N2CC[C@@H](O)C2)ccc1N 42783240 168769058 /nfs/dbraw/zinc/76/90/58/168769058.db2.gz KAQHBFSHYDWZHI-SNVBAGLBSA-N 0 0 192.262 1.148 50 0 ADAARN Cc1cc(NC(C)C)ccc1C(N)=O 57218666 168769914 /nfs/dbraw/zinc/76/99/14/168769914.db2.gz QQPDJBXMRYBICM-UHFFFAOYSA-N 0 0 192.262 1.914 50 0 in-vitro ADAARN Cc1cc(NN)c2ccccc2n1 15933399 168770953 /nfs/dbraw/zinc/77/09/53/168770953.db2.gz LYPXSDQQZREXLC-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN Cc1cc(=NN)[nH]c2ccccc12 332882 168771192 /nfs/dbraw/zinc/77/11/92/168771192.db2.gz FLDYBLAUDDQRAB-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN Cc1cc(O)c(C=O)c(O)c1 2529209 168773581 /nfs/dbraw/zinc/77/35/81/168773581.db2.gz JASONGFGOLHLGB-UHFFFAOYSA-N 0 0 152.149 1.219 50 0 biogenic,in-vitro ADAARN Cc1cc(O)cc(O)c1 391826 168773959 /nfs/dbraw/zinc/77/39/59/168773959.db2.gz OIPPWFOQEKKFEE-UHFFFAOYSA-N 0 0 124.139 1.406 50 0 biogenic,in-vitro ADAARN Cc1cc(Nc2cnn(C)c2)ncn1 40727205 168774003 /nfs/dbraw/zinc/77/40/03/168774003.db2.gz KPHLVYHPSBZXBC-UHFFFAOYSA-N 0 0 189.222 1.262 50 0 ADAARN Cc1cc(O)c(-n2cnnc2)cc1C 98086932 168774096 /nfs/dbraw/zinc/77/40/96/168774096.db2.gz FBVWVKQOZYDSLQ-UHFFFAOYSA-N 0 0 189.218 1.590 50 0 ADAARN Cc1cc(O)cc2n[nH]cc12 14984668 168774147 /nfs/dbraw/zinc/77/41/47/168774147.db2.gz XMFKGNIMXRPRIX-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN Cc1cc(OCC2CC2)ncc1C=O 91366505 168775356 /nfs/dbraw/zinc/77/53/56/168775356.db2.gz YZDGNTRKALBKHS-UHFFFAOYSA-N 0 0 191.230 1.991 50 0 ADAARN Cc1cc(O)ccc1CO 98180083 168775651 /nfs/dbraw/zinc/77/56/51/168775651.db2.gz MEIVQIJCALKJAE-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 in-vitro ADAARN Cc1cc(OC(C)C)nc(N)n1 73322 168776263 /nfs/dbraw/zinc/77/62/63/168776263.db2.gz SGSMTBSMVGCSHB-UHFFFAOYSA-N 0 0 167.212 1.154 50 0 in-vitro ADAARN Cc1cc(=O)[nH]n1-c1ccccc1 2799483 168776598 /nfs/dbraw/zinc/77/65/98/168776598.db2.gz QBPBVVYCXXLMSY-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 ADAARN Cc1cc(O)cc2c[nH]nc12 39059076 168776766 /nfs/dbraw/zinc/77/67/66/168776766.db2.gz MVBZFNRZRZEZRW-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN Cc1cc([C@@H](C)O)no1 39068267 168777733 /nfs/dbraw/zinc/77/77/33/168777733.db2.gz BRPQABWKQYZYQC-RXMQYKEDSA-N 0 0 127.143 1.036 50 0 in-vitro ADAARN Cc1cc([C@H](O)C2CC2)nn1C 299805545 168782462 /nfs/dbraw/zinc/78/24/62/168782462.db2.gz UCORZGCQBJDLBZ-SECBINFHSA-N 0 0 166.224 1.172 50 0 ADAARN Cc1cc2[nH]ccc(=O)c2cc1F 72319649 168784029 /nfs/dbraw/zinc/78/40/29/168784029.db2.gz DTOCZVGCWZUXIM-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN Cc1cc2n[nH]cc2cc1O 37594156 168784196 /nfs/dbraw/zinc/78/41/96/168784196.db2.gz NTOBXXNRFCWTAH-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN Cc1cc2c(=O)nc[nH]c2s1 18052624 168784965 /nfs/dbraw/zinc/78/49/65/168784965.db2.gz IXBCLHWYSXPUJS-UHFFFAOYSA-N 0 0 166.205 1.293 50 0 ADAARN Cc1cc2c(Cl)nccn2n1 95829679 168785102 /nfs/dbraw/zinc/78/51/02/168785102.db2.gz AFZPFSXIZNPFKT-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1cc2c(=O)[nH]cnc2cc1F 82049699 168785203 /nfs/dbraw/zinc/78/52/03/168785203.db2.gz GPUIJBWDORWOPA-UHFFFAOYSA-N 0 0 178.166 1.371 50 0 in-vitro ADAARN Cc1cc2c(cc1C)NC(=O)CN2 57926763 168786167 /nfs/dbraw/zinc/78/61/67/168786167.db2.gz AWODDMWXUBWZQZ-UHFFFAOYSA-N 0 0 176.219 1.667 50 0 ADAARN Cc1cc2c(N)cccc2nn1 86483 168786340 /nfs/dbraw/zinc/78/63/40/168786340.db2.gz HOJQDQQMHMVETF-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN Cc1cc2c(cc1C)C(=O)C(=O)N2 1686186 168786922 /nfs/dbraw/zinc/78/69/22/168786922.db2.gz BRWIXNVFRUVHEU-UHFFFAOYSA-N 0 0 175.187 1.438 50 0 in-vitro ADAARN Cc1cc2c(cn1)C(=O)CC2 34115260 168787841 /nfs/dbraw/zinc/78/78/41/168787841.db2.gz RKEYPORJJFWIGD-UHFFFAOYSA-N 0 0 147.177 1.519 50 0 in-vitro ADAARN Cc1cc2c(cc1Cl)OCC(=O)N2 42383811 168788090 /nfs/dbraw/zinc/78/80/90/168788090.db2.gz ILBVDYONJMQLQR-UHFFFAOYSA-N 0 0 197.621 1.979 50 0 in-vitro ADAARN Cc1cc2c(cc1N)OCCO2 4451603 168788210 /nfs/dbraw/zinc/78/82/10/168788210.db2.gz ARAHLXHMPGGAEQ-UHFFFAOYSA-N 0 0 165.192 1.348 50 0 in-vitro ADAARN Cc1cc2cc(N)ccc2[nH]c1=O 20270986 168788396 /nfs/dbraw/zinc/78/83/96/168788396.db2.gz JKJQAOVIGICVSX-UHFFFAOYSA-N 0 0 174.203 1.419 50 0 in-vitro ADAARN Cc1cc2cc(N)ccc2n(C)c1=O 83966057 168788601 /nfs/dbraw/zinc/78/86/01/168788601.db2.gz FSPMDZJWOCCHDG-UHFFFAOYSA-N 0 0 188.230 1.429 50 0 in-vitro ADAARN Cc1cc2cc(N)cnc2[nH]1 44137496 168788963 /nfs/dbraw/zinc/78/89/63/168788963.db2.gz DADDTRDATXSKGH-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1cc2ccccc2c(=O)n1N 176001 168789680 /nfs/dbraw/zinc/78/96/80/168789680.db2.gz VBVSZXXRPZAHSO-UHFFFAOYSA-N 0 0 174.203 1.024 50 0 ADAARN Cc1cc2ccc(N)cc2[nH]c1=O 36155310 168789841 /nfs/dbraw/zinc/78/98/41/168789841.db2.gz VEDVJVAYVZATQQ-UHFFFAOYSA-N 0 0 174.203 1.419 50 0 in-vitro ADAARN Cc1cc2nc(C)c(=O)[nH]c2cc1C 17002020 168790027 /nfs/dbraw/zinc/79/00/27/168790027.db2.gz RYSAKTAGNQULLG-UHFFFAOYSA-N 0 0 188.230 1.848 50 0 in-vitro ADAARN Cc1cc2ccccc2c(=O)[nH]1 8670097 168790044 /nfs/dbraw/zinc/79/00/44/168790044.db2.gz QAOMZDFCQJQQQS-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1cc2cnc(Cl)nc2[nH]1 95644211 168790092 /nfs/dbraw/zinc/79/00/92/168790092.db2.gz RZAZSNWPTPEEJN-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1cc2c[nH]nc2cn1 18561897 168790340 /nfs/dbraw/zinc/79/03/40/168790340.db2.gz NGMNOLUZNGMBAI-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cc2n[nH]c(=O)n2c2ccccc12 45498142 168790363 /nfs/dbraw/zinc/79/03/63/168790363.db2.gz VPUMZLVLKCMKFQ-UHFFFAOYSA-N 0 0 199.213 1.484 50 0 in-vitro ADAARN Cc1cc2nnnn2c2ccccc12 127911 168790927 /nfs/dbraw/zinc/79/09/27/168790927.db2.gz DOOWXKYLEPTSIO-UHFFFAOYSA-N 0 0 184.202 1.586 50 0 ADAARN Cc1cc2nc(N)oc2cc1N 97757424 168791046 /nfs/dbraw/zinc/79/10/46/168791046.db2.gz GKMGJCINBDQDOX-UHFFFAOYSA-N 0 0 163.180 1.301 50 0 ADAARN Cc1cc2[nH]c(=O)cc(C)n2n1 5730424 168791117 /nfs/dbraw/zinc/79/11/17/168791117.db2.gz IIRALYJEXVMXMD-UHFFFAOYSA-N 0 0 163.180 1.052 50 0 ADAARN Cc1cc2oc(=O)cc(C)c2c(=O)[nH]1 90297 168791119 /nfs/dbraw/zinc/79/11/19/168791119.db2.gz TWDXOJOBVIGEOK-UHFFFAOYSA-N 0 0 191.186 1.098 50 0 ADAARN Cc1cc2ncn(N)c2cc1C 332714 168791432 /nfs/dbraw/zinc/79/14/32/168791432.db2.gz BTJYWJVLRHNVAP-UHFFFAOYSA-N 0 0 161.208 1.367 50 0 ADAARN Cc1cc2oc(=O)cc(C)c2cc1N 194523 168791456 /nfs/dbraw/zinc/79/14/56/168791456.db2.gz LVQSDRMNBNQREC-UHFFFAOYSA-N 0 0 189.214 1.992 50 0 in-vitro ADAARN Cc1cc2[nH]c(=O)c3ccccc3n2n1 8666782 168791767 /nfs/dbraw/zinc/79/17/67/168791767.db2.gz RFGCWJZOFBNOEK-UHFFFAOYSA-N 0 0 199.213 1.897 50 0 in-vitro ADAARN Cc1cc2no[n+]([O-])c2cc1C 1697593 168791790 /nfs/dbraw/zinc/79/17/90/168791790.db2.gz YNVKVZHZPNWXSW-UHFFFAOYSA-N 0 0 164.164 1.078 50 0 ADAARN Cc1cc2ncccn2n1 39283400 168791938 /nfs/dbraw/zinc/79/19/38/168791938.db2.gz SMQAQNWCDKDKKO-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 in-vitro ADAARN Cc1cc2nc(CO)[nH]c2cc1C 393885 168792316 /nfs/dbraw/zinc/79/23/16/168792316.db2.gz NLTYZPBQHXXZGL-UHFFFAOYSA-N 0 0 176.219 1.672 50 0 in-vitro ADAARN Cc1cc2ncccc2nc1N 22628281 168792537 /nfs/dbraw/zinc/79/25/37/168792537.db2.gz QRLYUZQZBLJANT-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN Cc1ccc(-c2ccc(=O)[nH]n2)cc1 8772818 168793428 /nfs/dbraw/zinc/79/34/28/168793428.db2.gz LARMXWJBFDZFNL-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 in-vitro ADAARN Cc1ccc(-c2ccc(=O)[nH]n2)o1 26420447 168793916 /nfs/dbraw/zinc/79/39/16/168793916.db2.gz CTUCDVXSQAWNGJ-UHFFFAOYSA-N 0 0 176.175 1.338 50 0 ADAARN Cc1ccc(-c2cnnc(N)n2)o1 34959340 168794780 /nfs/dbraw/zinc/79/47/80/168794780.db2.gz HFJIFURWSWKXBG-UHFFFAOYSA-N 0 0 176.179 1.022 50 0 in-vitro ADAARN Cc1ccc(-c2ccnn2C)cc1N 69019938 168794834 /nfs/dbraw/zinc/79/48/34/168794834.db2.gz WPUGXXHHVSEYCQ-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN Cc1ccc(-c2nnc(N)o2)cc1F 19279731 168795017 /nfs/dbraw/zinc/79/50/17/168795017.db2.gz YRCHYQMNGMULIA-UHFFFAOYSA-N 0 0 193.181 1.766 50 0 ADAARN Cc1ccc(-c2cnnc(N)n2)s1 36722193 168795031 /nfs/dbraw/zinc/79/50/31/168795031.db2.gz PQYVQFLKKBYRBS-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 in-vitro ADAARN Cc1ccc(-c2nc(N)n[nH]2)cc1 5730546 168795148 /nfs/dbraw/zinc/79/51/48/168795148.db2.gz OFNBXLBLUCECGY-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN Cc1ccc(-c2n(O)cc[n+]2[O-])cc1 1387010 168795160 /nfs/dbraw/zinc/79/51/60/168795160.db2.gz NRXOZCOKYSEUQV-UHFFFAOYSA-N 0 0 190.202 1.334 50 0 ADAARN Cc1ccc(-c2nnc(N)o2)c(C)c1 19392973 168795164 /nfs/dbraw/zinc/79/51/64/168795164.db2.gz WMTJZHAGZHSWNQ-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1ccc(-c2cn[nH]n2)cc1 13671868 168795176 /nfs/dbraw/zinc/79/51/76/168795176.db2.gz ZPCIKQLLQORQCV-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 in-vivo ADAARN Cc1ccc(-c2nc(N)n[nH]2)s1 19411621 168795567 /nfs/dbraw/zinc/79/55/67/168795567.db2.gz FQNGBHUYWMXHGW-UHFFFAOYSA-N 0 0 180.236 1.424 50 0 in-vitro ADAARN Cc1ccc(-c2nc(CO)c[nH]2)cc1 39369385 168795737 /nfs/dbraw/zinc/79/57/37/168795737.db2.gz NWXSBLKHDZDTRB-UHFFFAOYSA-N 0 0 188.230 1.877 50 0 ADAARN Cc1ccc(-c2cnnc(N)n2)cc1 4298977 168795789 /nfs/dbraw/zinc/79/57/89/168795789.db2.gz SRECBXKODHBXNE-UHFFFAOYSA-N 0 0 186.218 1.429 50 0 in-vitro ADAARN Cc1ccc(-n2nc(C)nc2N)cc1 54404520 168795971 /nfs/dbraw/zinc/79/59/71/168795971.db2.gz MOMZSTOMSZRHQU-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN Cc1ccc(-n2cccn2)cc1N 82399701 168796134 /nfs/dbraw/zinc/79/61/34/168796134.db2.gz JFOQIBNUIKXRNN-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1ccc(-n2c(C)c[nH]c2=O)cc1 38342204 168796282 /nfs/dbraw/zinc/79/62/82/168796282.db2.gz CGARJFOLRQLRIM-UHFFFAOYSA-N 0 0 188.230 1.782 50 0 in-vitro ADAARN Cc1ccc(-c2nonc2N)cc1 128490 168796302 /nfs/dbraw/zinc/79/63/02/168796302.db2.gz VBTZFADUAHZZJW-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1ccc(-n2c(C)n[nH]c2=O)cc1 1395204 168796356 /nfs/dbraw/zinc/79/63/56/168796356.db2.gz SLSVSWZAJBJHTQ-UHFFFAOYSA-N 0 0 189.218 1.177 50 0 ADAARN Cc1ccc(/C=C\C(N)=O)o1 33323001 168796543 /nfs/dbraw/zinc/79/65/43/168796543.db2.gz ONDXPOIHPAJAGA-PLNGDYQASA-N 0 0 151.165 1.087 50 0 ADAARN Cc1ccc(-n2cc(CO)nn2)cc1 52221179 168796559 /nfs/dbraw/zinc/79/65/59/168796559.db2.gz VMHIMTKORDHHIZ-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 ADAARN Cc1ccc(-n2ccc(N)n2)cc1 19732209 168797114 /nfs/dbraw/zinc/79/71/14/168797114.db2.gz DHGLITOGZLGRNR-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1ccc(C(=O)N(C)C)cc1O 19840471 168798444 /nfs/dbraw/zinc/79/84/44/168798444.db2.gz HXDWHPWJUCEZOE-UHFFFAOYSA-N 0 0 179.219 1.402 50 0 in-vitro ADAARN Cc1ccc(C(=O)N2CCOCC2)o1 5417615 168798542 /nfs/dbraw/zinc/79/85/42/168798542.db2.gz QVHJWEPKIHDOPJ-UHFFFAOYSA-N 0 0 195.218 1.060 50 0 ADAARN Cc1ccc(C(=O)N(C)C)cc1F 12973921 168798732 /nfs/dbraw/zinc/79/87/32/168798732.db2.gz PDJXKJQQVOALDH-UHFFFAOYSA-N 0 0 181.210 1.836 50 0 ADAARN Cc1ccc(C(=O)N2CCCC2)n1C 32842899 168798752 /nfs/dbraw/zinc/79/87/52/168798752.db2.gz JZUVCROIYKJJGI-UHFFFAOYSA-N 0 0 192.262 1.570 50 0 ADAARN Cc1ccc(C(=O)NCC2CC2)n1C 69527619 168800418 /nfs/dbraw/zinc/80/04/18/168800418.db2.gz LFMBNIITMWJXEX-UHFFFAOYSA-N 0 0 192.262 1.473 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)o1 2737548 168800465 /nfs/dbraw/zinc/80/04/65/168800465.db2.gz VXFDLHVSIFZPEO-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)cc1N 20194684 168800828 /nfs/dbraw/zinc/80/08/28/168800828.db2.gz NLESBTVHGWTLOM-UHFFFAOYSA-N 0 0 190.246 1.469 50 0 in-vitro ADAARN Cc1ccc(C(=O)NCC2CC2)cn1 32909831 168800989 /nfs/dbraw/zinc/80/09/89/168800989.db2.gz KHXNENCGXATYKC-UHFFFAOYSA-N 0 0 190.246 1.530 50 0 ADAARN Cc1ccc(C(=O)NCCCO)cc1 19780770 168801183 /nfs/dbraw/zinc/80/11/83/168801183.db2.gz BSGRCWTWDJETQY-UHFFFAOYSA-N 0 0 193.246 1.107 50 0 ADAARN Cc1ccc(C(N)=S)c(C)c1 6498382 168801747 /nfs/dbraw/zinc/80/17/47/168801747.db2.gz UQGIEZGCCUAUGR-UHFFFAOYSA-N 0 0 165.261 1.938 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)c(F)c1 39712976 168802031 /nfs/dbraw/zinc/80/20/31/168802031.db2.gz PLKJXPACQBBJDC-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)cc1F 2382056 168802193 /nfs/dbraw/zinc/80/21/93/168802193.db2.gz OLZRKCCKPQZSPH-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)s1 32152983 168802425 /nfs/dbraw/zinc/80/24/25/168802425.db2.gz HKKCYMCHJZENJO-UHFFFAOYSA-N 0 0 141.195 1.155 50 0 in-vitro ADAARN Cc1ccc(C)[nH]1 1673420 168802465 /nfs/dbraw/zinc/80/24/65/168802465.db2.gz PAPNRQCYSFBWDI-UHFFFAOYSA-N 0 0 95.145 1.632 50 0 endogenous,in-man ADAARN Cc1ccc(C(=O)n2cccn2)cc1 6274806 168802522 /nfs/dbraw/zinc/80/25/22/168802522.db2.gz JLEZLBRAIULGQH-UHFFFAOYSA-N 0 0 186.214 1.880 50 0 ADAARN Cc1ccc(C(N)=S)cc1F 166780 168802658 /nfs/dbraw/zinc/80/26/58/168802658.db2.gz WFCXNRMNVWYANI-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 in-vitro ADAARN Cc1ccc(C(=O)[C@@H](C)O)cc1 3634084 168802723 /nfs/dbraw/zinc/80/27/23/168802723.db2.gz ZUGZGQZJVSELKS-MRVPVSSYSA-N 0 0 164.204 1.559 50 0 ADAARN Cc1ccc(C)c(-c2nnc(N)o2)c1 19413020 168803631 /nfs/dbraw/zinc/80/36/31/168803631.db2.gz IXOBXWGLPMNUHA-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1ccc(C)c(Cn2cncn2)c1 69808815 168803911 /nfs/dbraw/zinc/80/39/11/168803911.db2.gz OMDQBOLYBHWKNC-UHFFFAOYSA-N 0 0 187.246 1.943 50 0 ADAARN Cc1ccc(C)c(N)c1 3860836 168804236 /nfs/dbraw/zinc/80/42/36/168804236.db2.gz VOWZNBNDMFLQGM-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 in-vivo ADAARN Cc1ccc(C)c(CNN)c1 19410357 168804309 /nfs/dbraw/zinc/80/43/09/168804309.db2.gz KJOOVLJGVFOGOL-UHFFFAOYSA-N 0 0 150.225 1.267 50 0 in-vitro ADAARN Cc1ccc(C)c(CO)c1 2504422 168804333 /nfs/dbraw/zinc/80/43/33/168804333.db2.gz LEBQTCCCNMTXSF-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN Cc1ccc(C)c(OCC(N)=O)c1C 33432846 168804799 /nfs/dbraw/zinc/80/47/99/168804799.db2.gz RATXYXGPRNNTCL-UHFFFAOYSA-N 0 0 193.246 1.476 50 0 ADAARN Cc1ccc(C)c([C@H]([NH3+])CC(=O)[O-])c1 54334 168805394 /nfs/dbraw/zinc/80/53/94/168805394.db2.gz ORBDRZAPRLVKDA-SNVBAGLBSA-N 0 0 193.246 1.778 50 0 in-vitro ADAARN Cc1ccc(C)c(NC(=S)NN)c1 259198 168805418 /nfs/dbraw/zinc/80/54/18/168805418.db2.gz GYBFXILIVLNLMM-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 in-vitro ADAARN Cc1ccc(C)c(NC(N)=S)c1 335691 168805428 /nfs/dbraw/zinc/80/54/28/168805428.db2.gz VSUIANYSDDKYJI-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 in-vitro ADAARN Cc1ccc(C)c(O[C@@H](C)C(N)=O)c1 13710093 168805608 /nfs/dbraw/zinc/80/56/08/168805608.db2.gz QXCOMTZIAAWZRE-VIFPVBQESA-N 0 0 193.246 1.556 50 0 ADAARN Cc1ccc(C)c(S(C)(=O)=O)c1 2511094 168805861 /nfs/dbraw/zinc/80/58/61/168805861.db2.gz WDIWSBKKOOKBJR-UHFFFAOYSA-N 0 0 184.260 1.707 50 0 ADAARN Cc1ccc(C)c(NN)c1 389494 168806083 /nfs/dbraw/zinc/80/60/83/168806083.db2.gz XTXWNXNOTJBIIN-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN Cc1ccc(C)c([C@@H]([NH3+])CC(=O)[O-])c1 54335 168806091 /nfs/dbraw/zinc/80/60/91/168806091.db2.gz ORBDRZAPRLVKDA-JTQLQIEISA-N 0 0 193.246 1.778 50 0 in-vitro ADAARN Cc1ccc(C)n1-c1nc[nH]n1 9662426 168807040 /nfs/dbraw/zinc/80/70/40/168807040.db2.gz LNBLIRRDMYCWQJ-UHFFFAOYSA-N 0 0 162.196 1.212 50 0 ADAARN Cc1ccc(C)n1-n1cnnc1 2641187 168807355 /nfs/dbraw/zinc/80/73/55/168807355.db2.gz ZJNDKUGPIVBCNP-UHFFFAOYSA-N 0 0 162.196 1.008 50 0 ADAARN Cc1ccc(C2(C)OCCO2)cn1 6256283 168807808 /nfs/dbraw/zinc/80/78/08/168807808.db2.gz ILYJYEOMKPXGLD-UHFFFAOYSA-N 0 0 179.219 1.610 50 0 in-vitro ADAARN Cc1ccc(C=O)c(Cl)n1 8698226 168808166 /nfs/dbraw/zinc/80/81/66/168808166.db2.gz SXDBLLSINHOGPK-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN Cc1ccc(C)n1CCO 1677117 168809121 /nfs/dbraw/zinc/80/91/21/168809121.db2.gz AREYOJNLKFSXPK-UHFFFAOYSA-N 0 0 139.198 1.097 50 0 in-vitro ADAARN Cc1ccc(C=O)nc1 8698223 168809958 /nfs/dbraw/zinc/80/99/58/168809958.db2.gz SARODJOLCPBJHK-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN Cc1ccc(CCC(N)=O)c(C)c1 12976579 168810217 /nfs/dbraw/zinc/81/02/17/168810217.db2.gz UKFBZBJDORSOAO-UHFFFAOYSA-N 0 0 177.247 1.721 50 0 ADAARN Cc1ccc(CC(N)=O)cc1C 13679684 168810423 /nfs/dbraw/zinc/81/04/23/168810423.db2.gz SADIQYZMAPXVHS-UHFFFAOYSA-N 0 0 163.220 1.331 50 0 ADAARN Cc1ccc(C=O)s1 152265 168810670 /nfs/dbraw/zinc/81/06/70/168810670.db2.gz VAUMDUIUEPIGHM-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 endogenous,in-man ADAARN Cc1ccc(CCNC(=O)C(C)C)o1 40090931 168810715 /nfs/dbraw/zinc/81/07/15/168810715.db2.gz QGYNUKYFRPSUAC-UHFFFAOYSA-N 0 0 195.262 1.903 50 0 ADAARN Cc1ccc(C=O)o1 900814 168810739 /nfs/dbraw/zinc/81/07/39/168810739.db2.gz OUDFNZMQXZILJD-UHFFFAOYSA-N 0 0 110.112 1.401 50 0 endogenous,in-man ADAARN Cc1ccc(CN2C(=O)CCC2=O)o1 12462509 168811650 /nfs/dbraw/zinc/81/16/50/168811650.db2.gz QFWMVZTVAUAIQZ-UHFFFAOYSA-N 0 0 193.202 1.237 50 0 ADAARN Cc1ccc(CCO)c(C)c1 1691008 168811749 /nfs/dbraw/zinc/81/17/49/168811749.db2.gz CRFNQKYHIUVLSQ-UHFFFAOYSA-N 0 0 150.221 1.838 50 0 ADAARN Cc1ccc(C[NH2+]CC(=O)[O-])cc1 1684197 168814195 /nfs/dbraw/zinc/81/41/95/168814195.db2.gz LZBYHWQHNZFDSR-UHFFFAOYSA-N 0 0 179.219 1.169 50 0 ADAARN Cc1ccc(CNC(N)=O)cc1 1398278 168814995 /nfs/dbraw/zinc/81/49/95/168814995.db2.gz CWQOSUOSPHUYTM-UHFFFAOYSA-N 0 0 164.208 1.163 50 0 in-vitro ADAARN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(C)c1 2046237 168815572 /nfs/dbraw/zinc/81/55/72/168815572.db2.gz ZEWXVRJSLTXWON-SNVBAGLBSA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1C 37169381 168815590 /nfs/dbraw/zinc/81/55/90/168815590.db2.gz PHTDECHKNDJYMG-SNVBAGLBSA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN Cc1ccc(CONC(N)=O)cc1 1391252 168815939 /nfs/dbraw/zinc/81/59/39/168815939.db2.gz BBIZXMBEXRFQPN-UHFFFAOYSA-N 0 0 180.207 1.095 50 0 ADAARN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1F 38529635 168816071 /nfs/dbraw/zinc/81/60/71/168816071.db2.gz MUTNDIMQYVVGMX-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN Cc1ccc(CO)c(Cl)n1 91297259 168816200 /nfs/dbraw/zinc/81/62/00/168816200.db2.gz IUBGLKMRMBRXJY-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN Cc1ccc(CO)cc1N 389577 168816564 /nfs/dbraw/zinc/81/65/64/168816564.db2.gz BCQKYGYTOHXGLL-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN Cc1ccc(CON)cc1 167561 168816719 /nfs/dbraw/zinc/81/67/19/168816719.db2.gz MLWXTMVARHZBPA-UHFFFAOYSA-N 0 0 137.182 1.385 50 0 in-vitro ADAARN Cc1ccc(C[C@H]([NH3+])CC(=O)[O-])cc1 2385952 168817098 /nfs/dbraw/zinc/81/70/98/168817098.db2.gz OCNPVFDANAYUCR-JTQLQIEISA-N 0 0 193.246 1.340 50 0 in-vitro ADAARN Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1C 37169380 168817970 /nfs/dbraw/zinc/81/79/70/168817970.db2.gz PHTDECHKNDJYMG-JTQLQIEISA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN Cc1ccc(F)c(C(N)=S)c1 44960015 168818707 /nfs/dbraw/zinc/81/87/07/168818707.db2.gz XKSXMDQFQZXGRX-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN Cc1ccc(F)c(NC(N)=S)c1 20586259 168818811 /nfs/dbraw/zinc/81/88/11/168818811.db2.gz RRGPZBVVSCBSCQ-UHFFFAOYSA-N 0 0 184.239 1.790 50 0 in-vitro ADAARN Cc1ccc(F)c(CO)c1 39222605 168818980 /nfs/dbraw/zinc/81/89/80/168818980.db2.gz KJNSKKLMCXORGH-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN Cc1ccc(Cl)cc1NCC(N)=O 9514629 168819074 /nfs/dbraw/zinc/81/90/74/168819074.db2.gz TVHIPGOKODIFHB-UHFFFAOYSA-N 0 0 198.653 1.546 50 0 ADAARN Cc1ccc(F)c(C=O)n1 8698251 168819485 /nfs/dbraw/zinc/81/94/85/168819485.db2.gz QZRIZGILKSORNO-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 ADAARN Cc1ccc(Cn2ncc(C)c2N)o1 819624 168819599 /nfs/dbraw/zinc/81/95/99/168819599.db2.gz JDJLKJPUOXNOLZ-UHFFFAOYSA-N 0 0 191.234 1.723 50 0 ADAARN Cc1ccc(F)c(C(N)=O)c1Cl 2575004 168819650 /nfs/dbraw/zinc/81/96/50/168819650.db2.gz BYVRYIYAFIMINQ-UHFFFAOYSA-N 0 0 187.601 1.886 50 0 in-vitro ADAARN Cc1ccc(F)cc1C[C@@H]([NH3+])C(=O)[O-] 39712915 168820470 /nfs/dbraw/zinc/82/04/70/168820470.db2.gz GEAWAECTQJKAAV-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN Cc1ccc(F)cc1NCC(N)=O 9336398 168820618 /nfs/dbraw/zinc/82/06/18/168820618.db2.gz VNUCTCSSVLBWCW-UHFFFAOYSA-N 0 0 182.198 1.031 50 0 ADAARN Cc1ccc(F)cc1S(C)(=O)=O 33376871 168820862 /nfs/dbraw/zinc/82/08/62/168820862.db2.gz ZDMVFQXIHARLDA-UHFFFAOYSA-N 0 0 188.223 1.538 50 0 in-vitro ADAARN Cc1ccc(F)nc1F 39116735 168821205 /nfs/dbraw/zinc/82/12/05/168821205.db2.gz DUKUTTINODXDJP-UHFFFAOYSA-N 0 0 129.109 1.668 50 0 ADAARN Cc1ccc(N(C)C)c(N)c1 8702615 168821221 /nfs/dbraw/zinc/82/12/21/168821221.db2.gz VBPHFCKSOJIZJU-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 ADAARN Cc1ccc(F)cc1N 164438 168821413 /nfs/dbraw/zinc/82/14/13/168821413.db2.gz JLCDTNNLXUMYFQ-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN Cc1ccc(N)c2n[nH]cc12 12336535 168821717 /nfs/dbraw/zinc/82/17/17/168821717.db2.gz GYFUDPSPYMFYPX-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1ccc(N)cc1C(=O)N(C)C 34382452 168821771 /nfs/dbraw/zinc/82/17/71/168821771.db2.gz BPHNFFPYLDLPIC-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN Cc1ccc(N)c(O)c1C 4973754 168821863 /nfs/dbraw/zinc/82/18/63/168821863.db2.gz ZRTQIWOAHUHCJE-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 in-vitro ADAARN Cc1ccc(N)cc1O 394645 168822247 /nfs/dbraw/zinc/82/22/47/168822247.db2.gz DBFYESDCPWWCHN-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN Cc1ccc(N)cc1N1CCCC1=O 11920097 168822320 /nfs/dbraw/zinc/82/23/20/168822320.db2.gz HSDUIRGOSMIAAD-UHFFFAOYSA-N 0 0 190.246 1.704 50 0 in-vitro ADAARN Cc1ccc(N)cc1 4774057 168822414 /nfs/dbraw/zinc/82/24/14/168822414.db2.gz RZXMPPFPUUCRFN-UHFFFAOYSA-N 0 0 107.156 1.577 50 0 in-vitro ADAARN Cc1ccc(N)c(CO)c1 389561 168822423 /nfs/dbraw/zinc/82/24/23/168822423.db2.gz STWNJQOCTNSGLJ-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN Cc1ccc(N)c(Br)n1 12496060 168822463 /nfs/dbraw/zinc/82/24/63/168822463.db2.gz KLVZEEUNGGOROA-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 ADAARN Cc1ccc(N)c(N)c1 331686 168823059 /nfs/dbraw/zinc/82/30/59/168823059.db2.gz DGRGLKZMKWPMOH-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 in-vitro ADAARN Cc1ccc(N)c(N)c1C 152967 168823202 /nfs/dbraw/zinc/82/32/02/168823202.db2.gz MHQULXYNBKWNDF-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN Cc1ccc(N2C(=O)C=CC2=O)cc1 94134 168823481 /nfs/dbraw/zinc/82/34/81/168823481.db2.gz KCFXNGDHQPMIAQ-UHFFFAOYSA-N 0 0 187.198 1.424 50 0 in-vitro ADAARN Cc1ccc(N2CCCC2=O)cc1N 12462347 168823499 /nfs/dbraw/zinc/82/34/99/168823499.db2.gz JPWYHWFXQQVCID-UHFFFAOYSA-N 0 0 190.246 1.704 50 0 in-vitro ADAARN Cc1ccc(N2CCCC2=O)c(N)c1 36245287 168824021 /nfs/dbraw/zinc/82/40/21/168824021.db2.gz IHNQMLSTCVEMCR-UHFFFAOYSA-N 0 0 190.246 1.704 50 0 ADAARN Cc1ccc(N2CCNC2=O)cc1N 20213234 168824069 /nfs/dbraw/zinc/82/40/69/168824069.db2.gz OVMPHDCKTZWGGU-UHFFFAOYSA-N 0 0 191.234 1.107 50 0 in-vitro ADAARN Cc1ccc(N2CC[C@@H](O)C2)cc1 1718711 168824312 /nfs/dbraw/zinc/82/43/12/168824312.db2.gz MFMIXUZLFWTAEC-LLVKDONJSA-N 0 0 177.247 1.566 50 0 ADAARN Cc1ccc(NC(=O)CO)cc1Cl 1569041 168824902 /nfs/dbraw/zinc/82/49/02/168824902.db2.gz LFAIGCIGGWJVGZ-UHFFFAOYSA-N 0 0 199.637 1.579 50 0 ADAARN Cc1ccc(N2CC[C@H](CO)C2)cc1 11892770 168824925 /nfs/dbraw/zinc/82/49/25/168824925.db2.gz WUBNNMOTQRVBFC-NSHDSACASA-N 0 0 191.274 1.814 50 0 ADAARN Cc1ccc(NCC(N)=O)c(Cl)c1 9336396 168825456 /nfs/dbraw/zinc/82/54/56/168825456.db2.gz CQANCDOSZFSRQN-UHFFFAOYSA-N 0 0 198.653 1.546 50 0 ADAARN Cc1ccc(NC(N)=O)c(F)c1 20372350 168825508 /nfs/dbraw/zinc/82/55/08/168825508.db2.gz GWAZYPJUVJJOFK-UHFFFAOYSA-N 0 0 168.171 1.625 50 0 ADAARN Cc1ccc(NC2=CC(=O)NC2)cc1 179021 168825523 /nfs/dbraw/zinc/82/55/23/168825523.db2.gz NXEJDELXEXJQRP-UHFFFAOYSA-N 0 0 188.230 1.421 50 0 ADAARN Cc1ccc(NC(=S)NN)cc1F 1870191 168825524 /nfs/dbraw/zinc/82/55/24/168825524.db2.gz RDKOCVCYGTUKLT-UHFFFAOYSA-N 0 0 199.254 1.294 50 0 ADAARN Cc1ccc(NC(=S)NN)cc1 164193 168826073 /nfs/dbraw/zinc/82/60/73/168826073.db2.gz IEAWRKQVDLFINI-UHFFFAOYSA-N 0 0 181.264 1.155 50 0 in-vitro ADAARN Cc1ccc(NC(N)=O)cc1C 394977 168826332 /nfs/dbraw/zinc/82/63/32/168826332.db2.gz GPHGNFGNYRBWAM-UHFFFAOYSA-N 0 0 164.208 1.794 50 0 in-vitro ADAARN Cc1ccc(NC(=S)NN)c(C)c1 164191 168826421 /nfs/dbraw/zinc/82/64/21/168826421.db2.gz YTRJQDFRZLKDHZ-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 in-vitro ADAARN Cc1ccc(NC(N)=S)cc1C 8687430 168826490 /nfs/dbraw/zinc/82/64/90/168826490.db2.gz SVVAZPFKTDKAAN-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 in-vitro ADAARN Cc1ccc(NN)cc1C 153203 168826930 /nfs/dbraw/zinc/82/69/30/168826930.db2.gz ACHREEHAAAECOR-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN Cc1ccc(NN)c(Cl)c1 2386414 168827506 /nfs/dbraw/zinc/82/75/06/168827506.db2.gz UGRIORRVCWZOFX-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN Cc1ccc(NN)cc1Cl 164931 168827819 /nfs/dbraw/zinc/82/78/19/168827819.db2.gz LEJRMYYDQWYSGD-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN Cc1ccc(NN)cc1 153114 168827868 /nfs/dbraw/zinc/82/78/68/168827868.db2.gz XAMBIJWZVIZZOG-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN Cc1ccc(Nc2nc(N)n[nH]2)cc1 39203358 168828490 /nfs/dbraw/zinc/82/84/90/168828490.db2.gz NBIHCSWIGABDMC-UHFFFAOYSA-N 0 0 189.222 1.439 50 0 ADAARN Cc1ccc(O)c(N)c1Cl 149850970 168829000 /nfs/dbraw/zinc/82/90/00/168829000.db2.gz BJSQVCSMCYJWMO-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 ADAARN Cc1ccc(O)c2oc(=O)ccc12 14488865 168829121 /nfs/dbraw/zinc/82/91/21/168829121.db2.gz LFIPWJLWVGROTL-UHFFFAOYSA-N 0 0 176.171 1.807 50 0 in-vitro ADAARN Cc1ccc(OC(C)(C)C(N)=O)cc1 33432861 168829682 /nfs/dbraw/zinc/82/96/82/168829682.db2.gz HKMQXKKRSRYBDV-UHFFFAOYSA-N 0 0 193.246 1.638 50 0 ADAARN Cc1ccc(O)cn1 331651 168829953 /nfs/dbraw/zinc/82/99/53/168829953.db2.gz DHLUJPLHLZJUBW-UHFFFAOYSA-N 0 0 109.128 1.096 50 0 ADAARN Cc1ccc(OS(C)(=O)=O)cc1 4666252 168830787 /nfs/dbraw/zinc/83/07/87/168830787.db2.gz XUEGVQIJMFWBLO-UHFFFAOYSA-N 0 0 186.232 1.333 50 0 ADAARN Cc1ccc(O[C@@H](C)C(N)=O)c(C)c1 8498643 168831210 /nfs/dbraw/zinc/83/12/10/168831210.db2.gz VWSOIWUJULZDGM-VIFPVBQESA-N 0 0 193.246 1.556 50 0 ADAARN Cc1ccc(O[C@H](C)C(N)=O)cc1C 12137875 168831791 /nfs/dbraw/zinc/83/17/91/168831791.db2.gz VSLXOVLUFAEKNH-SECBINFHSA-N 0 0 193.246 1.556 50 0 in-vitro ADAARN Cc1ccc(OCCC(N)=O)cc1 33432750 168831880 /nfs/dbraw/zinc/83/18/80/168831880.db2.gz ZUSCIMZVMLVQAT-UHFFFAOYSA-N 0 0 179.219 1.249 50 0 ADAARN Cc1ccc(S(C)(=O)=O)s1 284433 168832613 /nfs/dbraw/zinc/83/26/13/168832613.db2.gz SMXTYIAYDYHGFP-UHFFFAOYSA-N 0 0 176.262 1.460 50 0 ADAARN Cc1ccc(S[C@@H](C)C(N)=O)cc1 40040848 168833492 /nfs/dbraw/zinc/83/34/92/168833492.db2.gz FFXUEZGCOLYHSM-QMMMGPOBSA-N 0 0 195.287 1.961 50 0 ADAARN Cc1ccc(S(C)(=O)=O)cc1C 2511096 168833746 /nfs/dbraw/zinc/83/37/46/168833746.db2.gz OKDUYWXZUOTFAI-UHFFFAOYSA-N 0 0 184.260 1.707 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1C 3678226 168834599 /nfs/dbraw/zinc/83/45/99/168834599.db2.gz OMZFHHOURLYJMF-JTQLQIEISA-N 0 0 193.246 1.778 50 0 ADAARN Cc1ccc([C@@H](C[NH3+])CC(=O)[O-])cc1 297460 168834673 /nfs/dbraw/zinc/83/46/73/168834673.db2.gz MSZRPURXKHMSFF-SNVBAGLBSA-N 0 0 193.246 1.512 50 0 ADAARN Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 3050408 168834995 /nfs/dbraw/zinc/83/49/95/168834995.db2.gz RZRRCPHBUKHOEY-MRVPVSSYSA-N 0 0 165.192 1.079 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 169791 168835333 /nfs/dbraw/zinc/83/53/33/168835333.db2.gz XPDAKEOBPKFUAH-VIFPVBQESA-N 0 0 179.219 1.470 50 0 in-vitro ADAARN Cc1ccc([C@@H](C)O)nc1 75852901 168835873 /nfs/dbraw/zinc/83/58/73/168835873.db2.gz AFOKUYZVCAVTHF-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN Cc1ccc([C@@H](C)O)cn1 4716442 168835986 /nfs/dbraw/zinc/83/59/86/168835986.db2.gz LYMOQGXOROSRPJ-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN Cc1ccc([C@@H]2CC(=O)NC2=O)cc1 104356918 168836660 /nfs/dbraw/zinc/83/66/60/168836660.db2.gz UTEQVNJUAHXKLH-VIFPVBQESA-N 0 0 189.214 1.125 50 0 ADAARN Cc1ccc([C@@H]2CC(=O)N2)cc1 84128088 168837707 /nfs/dbraw/zinc/83/77/07/168837707.db2.gz RBSYEWYRLCXGMG-VIFPVBQESA-N 0 0 161.204 1.556 50 0 ADAARN Cc1ccc([C@H]([NH3+])CC(=O)[O-])cc1C 2582510 168840266 /nfs/dbraw/zinc/84/02/66/168840266.db2.gz OMZFHHOURLYJMF-SNVBAGLBSA-N 0 0 193.246 1.778 50 0 ADAARN Cc1ccc([C@H]([NH3+])C(=O)[O-])s1 3677171 168841082 /nfs/dbraw/zinc/84/10/82/168841082.db2.gz HLZZCZZBTRRPPH-LURJTMIESA-N 0 0 171.221 1.141 50 0 ADAARN Cc1ccc([C@H]([NH3+])CCC(=O)[O-])cc1 20217168 168842160 /nfs/dbraw/zinc/84/21/60/168842160.db2.gz AAOIWGGBQGXIGE-SNVBAGLBSA-N 0 0 193.246 1.860 50 0 ADAARN Cc1ccc([S@@](=O)NC2CC2)cc1 98213536 168845239 /nfs/dbraw/zinc/84/52/39/168845239.db2.gz HVVAGCYOVBTYNK-ZDUSSCGKSA-N 0 0 195.287 1.770 50 0 ADAARN Cc1ccc2c(N)nn(C)c2c1 85476771 168846166 /nfs/dbraw/zinc/84/61/66/168846166.db2.gz RHDQMXDUSNNSHB-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN Cc1ccc2c(N)n[nH]c2c1 71864290 168846186 /nfs/dbraw/zinc/84/61/86/168846186.db2.gz HWDZUCCQXHQYHS-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1ccc2c(Cl)ncnc2n1 75629671 168846522 /nfs/dbraw/zinc/84/65/22/168846522.db2.gz WIFRGDCMHQEADW-UHFFFAOYSA-N 0 0 179.610 1.987 50 0 in-vitro ADAARN Cc1ccc2c(=O)ccnc-2[nH]1 13579578 168846937 /nfs/dbraw/zinc/84/69/37/168846937.db2.gz JVJJTRYGAHJGAZ-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1ccc2[nH]ncc(=O)c2c1 38973091 168847031 /nfs/dbraw/zinc/84/70/31/168847031.db2.gz LUADOWMFHAXHRU-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1ccc2c(=O)cc[nH]c2c1F 72319640 168847294 /nfs/dbraw/zinc/84/72/94/168847294.db2.gz OVUBXBOAAXYOCX-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN Cc1ccc2c(c1)CNC2=O 72194630 168847623 /nfs/dbraw/zinc/84/76/23/168847623.db2.gz AHKBMKCIJLCNIH-UHFFFAOYSA-N 0 0 147.177 1.238 50 0 in-vitro ADAARN Cc1ccc2c(c1)C(=O)OC2 32297706 168847715 /nfs/dbraw/zinc/84/77/15/168847715.db2.gz YNXGZAZFHFMWPY-UHFFFAOYSA-N 0 0 148.161 1.665 50 0 in-vitro ADAARN Cc1ccc2c(c1)C(=O)C(=O)N2C 3183189 168848380 /nfs/dbraw/zinc/84/83/80/168848380.db2.gz XRSLHTIRZNFPFF-UHFFFAOYSA-N 0 0 175.187 1.154 50 0 in-vitro ADAARN Cc1ccc2c(c1)C(=O)N(C)C2=O 5417896 168848806 /nfs/dbraw/zinc/84/88/06/168848806.db2.gz HPPLVAUGZLXJHX-UHFFFAOYSA-N 0 0 175.187 1.221 50 0 ADAARN Cc1ccc2c(c1)[C@@H](O)CC2 13683744 168849318 /nfs/dbraw/zinc/84/93/18/168849318.db2.gz ATIMDIDJGWMTDD-JTQLQIEISA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN Cc1ccc2c(c1)S(=O)(=O)C=C2N 100453664 168849700 /nfs/dbraw/zinc/84/97/00/168849700.db2.gz VNFKLEUIKFRJPU-UHFFFAOYSA-N 0 0 195.243 1.039 50 0 in-vitro ADAARN Cc1ccc2c(c1)NC(=O)CO2 3883825 168850401 /nfs/dbraw/zinc/85/04/01/168850401.db2.gz JSBZPNRRLJLZBE-UHFFFAOYSA-N 0 0 163.176 1.326 50 0 in-vitro ADAARN Cc1ccc2c(c1)NCCO2 4093256 168850619 /nfs/dbraw/zinc/85/06/19/168850619.db2.gz VKWQSTIJYWQSAL-UHFFFAOYSA-N 0 0 149.193 1.799 50 0 in-vitro ADAARN Cc1ccc2c(n1)CCCC2=O 38522812 168852887 /nfs/dbraw/zinc/85/28/87/168852887.db2.gz CVYYGWAIMRUFPH-UHFFFAOYSA-N 0 0 161.204 1.909 50 0 ADAARN Cc1ccc2cc(C(N)=O)ccc2n1 82769197 168852997 /nfs/dbraw/zinc/85/29/97/168852997.db2.gz FMOAWYNLJWFXOH-UHFFFAOYSA-N 0 0 186.214 1.642 50 0 ADAARN Cc1ccc2c(ccc[n+]2[O-])c1 5418049 168853125 /nfs/dbraw/zinc/85/31/25/168853125.db2.gz NWQHPFQBRWNJBC-UHFFFAOYSA-N 0 0 159.188 1.782 50 0 ADAARN Cc1ccc2c(c1N)NCCC2 4038231 168853375 /nfs/dbraw/zinc/85/33/75/168853375.db2.gz NXIPDLJDMOVORS-UHFFFAOYSA-N 0 0 162.236 1.935 50 0 ADAARN Cc1ccc2ccncc2n1 39117963 168854396 /nfs/dbraw/zinc/85/43/96/168854396.db2.gz RPWNVMZYYSSWHL-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1ccc2[nH]nc(C=O)c2c1 14983526 168854422 /nfs/dbraw/zinc/85/44/22/168854422.db2.gz YANNNIQPHXCXGE-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN Cc1ccc2[nH]nc(N)c2c1 71864234 168854783 /nfs/dbraw/zinc/85/47/83/168854783.db2.gz UKKWIOCVCZXOAM-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1ccc2cnccc2n1 32188561 168855328 /nfs/dbraw/zinc/85/53/28/168855328.db2.gz DZDGPTIDPYGBBK-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1ccc2n[nH]nc2c1 406978 168856926 /nfs/dbraw/zinc/85/69/26/168856926.db2.gz LRUDIIUSNGCQKF-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1ccc2oc(N)nc2c1 17285294 168857528 /nfs/dbraw/zinc/85/75/28/168857528.db2.gz JIWCNPTXYLRLIE-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1ccc2ncc(C=O)n2c1 38537060 168857602 /nfs/dbraw/zinc/85/76/02/168857602.db2.gz DFECGQLPNSSUAQ-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 ADAARN Cc1cccc(-c2c[nH]nc2N)c1 12404921 168858937 /nfs/dbraw/zinc/85/89/37/168858937.db2.gz VAKJBMPZWKCBAW-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1ccc2onc(N)c2c1 60051160 168858963 /nfs/dbraw/zinc/85/89/63/168858963.db2.gz GNWQLQVKOQHMPF-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1cccc(-c2nnc(N)o2)c1C 19277339 168859173 /nfs/dbraw/zinc/85/91/73/168859173.db2.gz HOSDCDUIGPFCKX-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1cccc(-n2nnnc2C)c1 4013641 168860211 /nfs/dbraw/zinc/86/02/11/168860211.db2.gz YNTRTXJDKIQMPZ-UHFFFAOYSA-N 0 0 174.207 1.279 50 0 ADAARN Cc1cccc(-n2nccc2N)c1 37245399 168861407 /nfs/dbraw/zinc/86/14/07/168861407.db2.gz QUWLPZXBLNPSAC-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1cccc(C(=O)NC[C@H](C)O)c1 32008673 168862337 /nfs/dbraw/zinc/86/23/37/168862337.db2.gz GSRNCEVLSFFMMO-VIFPVBQESA-N 0 0 193.246 1.106 50 0 ADAARN Cc1cccc(C(N)=S)c1F 83339966 168862816 /nfs/dbraw/zinc/86/28/16/168862816.db2.gz SRKKNFQBDWOMJK-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN Cc1cccc(C(N)=S)c1 161784 168863159 /nfs/dbraw/zinc/86/31/59/168863159.db2.gz NUFFXGAGGYWFAV-UHFFFAOYSA-N 0 0 151.234 1.629 50 0 in-vitro ADAARN Cc1cccc(CCCOCCO)n1 15906887 168863821 /nfs/dbraw/zinc/86/38/21/168863821.db2.gz OIUHSFKEXYXWSD-UHFFFAOYSA-N 0 0 195.262 1.332 50 0 ADAARN Cc1cccc(C2OCCO2)n1 2509832 168864657 /nfs/dbraw/zinc/86/46/57/168864657.db2.gz BRLNLMMLCNZBNP-UHFFFAOYSA-N 0 0 165.192 1.435 50 0 ADAARN Cc1cccc(C=O)c1N 34223938 168864709 /nfs/dbraw/zinc/86/47/09/168864709.db2.gz ONXVKRQZYPIRQJ-UHFFFAOYSA-N 0 0 135.166 1.390 50 0 ADAARN Cc1cccc(C=O)c1O 2390003 168864826 /nfs/dbraw/zinc/86/48/26/168864826.db2.gz IPPQNXSAJZOTJZ-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN Cc1cccc(C[NH2+]CC(=O)[O-])c1 1743886 168865303 /nfs/dbraw/zinc/86/53/03/168865303.db2.gz SGXUVYXVOSVNPH-UHFFFAOYSA-N 0 0 179.219 1.169 50 0 in-vitro ADAARN Cc1cccc(CO)c1C 1689859 168865807 /nfs/dbraw/zinc/86/58/07/168865807.db2.gz ZQQIVMXQYUZKIQ-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN Cc1cccc(CO)c1O 6523155 168866127 /nfs/dbraw/zinc/86/61/27/168866127.db2.gz VUEKJJIFJWIRJO-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 ADAARN Cc1cccc(COn2ccnc2)c1 1406286 168866147 /nfs/dbraw/zinc/86/61/47/168866147.db2.gz LOOXNJQJAKYZIB-UHFFFAOYSA-N 0 0 188.230 1.820 50 0 ADAARN Cc1cccc(F)c1C=O 16159974 168867079 /nfs/dbraw/zinc/86/70/79/168867079.db2.gz BGQBJWPZBBMKEI-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1cccc(Cn2cnc(N)n2)c1 2558424 168867639 /nfs/dbraw/zinc/86/76/39/168867639.db2.gz QHXZHBZRUNBZHH-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cccc(N2C(=O)CCC2=O)c1 2697467 168867968 /nfs/dbraw/zinc/86/79/68/168867968.db2.gz NFMINSVEMFOPCR-UHFFFAOYSA-N 0 0 189.214 1.648 50 0 ADAARN Cc1cccc(N2CC[C@H](CO)C2)c1 11892763 168868002 /nfs/dbraw/zinc/86/80/02/168868002.db2.gz ILOALEZDEBPSJI-NSHDSACASA-N 0 0 191.274 1.814 50 0 ADAARN Cc1cccc(N2C(=O)CCC2=O)n1 63846 168868033 /nfs/dbraw/zinc/86/80/33/168868033.db2.gz VZPGOAHLWDOURV-UHFFFAOYSA-N 0 0 190.202 1.043 50 0 ADAARN Cc1cccc(Cn2ccc(N)n2)c1 1432180 168868616 /nfs/dbraw/zinc/86/86/16/168868616.db2.gz SIBWFPZUZFRWBH-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Cc1cccc(N[C@@H](C)C(N)=O)c1C 10037774 168868817 /nfs/dbraw/zinc/86/88/17/168868817.db2.gz ANGZYJUDZSSVTL-VIFPVBQESA-N 0 0 192.262 1.589 50 0 ADAARN Cc1cccc(N[C@H](C)C(N)=O)c1C 10037775 168868841 /nfs/dbraw/zinc/86/88/41/168868841.db2.gz ANGZYJUDZSSVTL-SECBINFHSA-N 0 0 192.262 1.589 50 0 ADAARN Cc1cccc(NC(=S)NN)c1 164197 168869123 /nfs/dbraw/zinc/86/91/23/168869123.db2.gz JDWNBXPSQBZKSC-UHFFFAOYSA-N 0 0 181.264 1.155 50 0 ADAARN Cc1cccc(NC(N)=S)c1 8577652 168869163 /nfs/dbraw/zinc/86/91/63/168869163.db2.gz JODPVHLKQIOIIW-UHFFFAOYSA-N 0 0 166.249 1.651 50 0 in-vitro ADAARN Cc1cccc(OCC(=O)N(C)C)c1 20117144 168870921 /nfs/dbraw/zinc/87/09/21/168870921.db2.gz BQARZMAQLBYPKH-UHFFFAOYSA-N 0 0 193.246 1.462 50 0 ADAARN Cc1cccc(O[C@@H](C)C(N)=O)c1C 12919767 168870947 /nfs/dbraw/zinc/87/09/47/168870947.db2.gz SUQCZWLJVZQRPM-VIFPVBQESA-N 0 0 193.246 1.556 50 0 ADAARN Cc1cccc(OCCO)c1 1605529 168871007 /nfs/dbraw/zinc/87/10/07/168871007.db2.gz FDBXUXVQIOQYIX-UHFFFAOYSA-N 0 0 152.193 1.366 50 0 in-vitro ADAARN Cc1cccc(OCCCO)c1 19786131 168871113 /nfs/dbraw/zinc/87/11/13/168871113.db2.gz VJTWRCVKEPMXKN-UHFFFAOYSA-N 0 0 166.220 1.756 50 0 ADAARN Cc1cccc([C@H](C[NH3+])C(=O)[O-])c1 44196490 168874489 /nfs/dbraw/zinc/87/44/89/168874489.db2.gz WGIYXGRFNFORAJ-VIFPVBQESA-N 0 0 179.219 1.122 50 0 ADAARN Cc1cccc([C@H](C(=O)[O-])[NH+](C)C)c1 16745280 168874589 /nfs/dbraw/zinc/87/45/89/168874589.db2.gz QBABJNHFWCOFLW-SNVBAGLBSA-N 0 0 193.246 1.682 50 0 in-vitro ADAARN Cc1cccc([S@](C)=O)c1N 88068999 168875740 /nfs/dbraw/zinc/87/57/40/168875740.db2.gz UANOYJBQHREHCR-LLVKDONJSA-N 0 0 169.249 1.315 50 0 in-vitro ADAARN Cc1cccc2[nH]c(=NN)[nH]c12 66324226 168876462 /nfs/dbraw/zinc/87/64/62/168876462.db2.gz QCSSNYNZFSNIFZ-UHFFFAOYSA-N 0 0 162.196 1.157 50 0 ADAARN Cc1cccc2c1CCC(=O)N2 39184763 168877529 /nfs/dbraw/zinc/87/75/29/168877529.db2.gz SNPPISFHRFQHLP-UHFFFAOYSA-N 0 0 161.204 1.880 50 0 ADAARN Cc1cccc2c(=O)[nH]oc12 163160 168877553 /nfs/dbraw/zinc/87/75/53/168877553.db2.gz JUNCQBPTXAQOSA-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 in-vitro ADAARN Cc1cccc2c1NC(=O)CO2 83141830 168877595 /nfs/dbraw/zinc/87/75/95/168877595.db2.gz IZEWFCAHXGQOIA-UHFFFAOYSA-N 0 0 163.176 1.326 50 0 ADAARN Cc1cccc2c1NC(=O)C2 12462981 168877736 /nfs/dbraw/zinc/87/77/36/168877736.db2.gz UAIKQUZQXSTAKX-UHFFFAOYSA-N 0 0 147.177 1.490 50 0 in-vitro ADAARN Cc1cccc2c1N(C)C(=O)C2=O 3183190 168877890 /nfs/dbraw/zinc/87/78/90/168877890.db2.gz UVIBNQOZLYICJH-UHFFFAOYSA-N 0 0 175.187 1.154 50 0 in-vitro ADAARN Cc1cccc2c1C(=O)CCN2 82405080 168877902 /nfs/dbraw/zinc/87/79/02/168877902.db2.gz AEPBWFPXIYTXPF-UHFFFAOYSA-N 0 0 161.204 1.993 50 0 in-vitro ADAARN Cc1cccc2c1CNC2=O 89210926 168878100 /nfs/dbraw/zinc/87/81/00/168878100.db2.gz BXUBVWIYNGVGNT-UHFFFAOYSA-N 0 0 147.177 1.238 50 0 in-vitro ADAARN Cc1cccc2c1CCNC2=O 3803136 168878353 /nfs/dbraw/zinc/87/83/53/168878353.db2.gz RLLZPXDJYADIEU-UHFFFAOYSA-N 0 0 161.204 1.281 50 0 in-vivo ADAARN Cc1cccc2c1C(=O)NCCN2 88613834 168878599 /nfs/dbraw/zinc/87/85/99/168878599.db2.gz OXZMYDYIOJQKLR-UHFFFAOYSA-N 0 0 176.219 1.150 50 0 in-vitro ADAARN Cc1cccc2c1CCN2 8699783 168878650 /nfs/dbraw/zinc/87/86/50/168878650.db2.gz BSRIUSPUGCAPHE-UHFFFAOYSA-N 0 0 133.194 1.963 50 0 in-vitro ADAARN Cc1cccc2c1C[C@@H](C(=O)[O-])[NH2+]C2 4262436 168878820 /nfs/dbraw/zinc/87/88/20/168878820.db2.gz QLFCCSYNIFSINY-JTQLQIEISA-N 0 0 191.230 1.094 50 0 ADAARN Cc1cccc2c1OCC[C@H]2O 33494973 168880120 /nfs/dbraw/zinc/88/01/20/168880120.db2.gz QHICYGQJHBFCPI-SECBINFHSA-N 0 0 164.204 1.811 50 0 in-vitro ADAARN Cc1cccc2oc(=O)[nH]c12 26728949 168881008 /nfs/dbraw/zinc/88/10/08/168881008.db2.gz ZTOHIACMTGKKDU-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 ADAARN Cc1cccc2ncc(C=O)n12 38973092 168881474 /nfs/dbraw/zinc/88/14/74/168881474.db2.gz DUMDWTOBALQSBO-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1ccccc1-c1cc(N)n[nH]1 4234695 168881483 /nfs/dbraw/zinc/88/14/83/168881483.db2.gz CKQCUZKXAXOTEZ-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1cccc2nc(N)oc12 62498459 168881611 /nfs/dbraw/zinc/88/16/11/168881611.db2.gz WTMXCUHREGJVSX-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1cccc2ncn(C)c(=O)c12 84229898 168881697 /nfs/dbraw/zinc/88/16/97/168881697.db2.gz QWZVKYBEGGMKEH-UHFFFAOYSA-N 0 0 174.203 1.242 50 0 ADAARN Cc1cccc2oc(N)nc12 42384166 168881805 /nfs/dbraw/zinc/88/18/05/168881805.db2.gz MIAUDOAQZUOHJY-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1cccc2onc(N)c12 82046615 168881832 /nfs/dbraw/zinc/88/18/32/168881832.db2.gz WWUKMYXXRIWNBL-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1cccc2nc(C=O)cn12 337680 168882328 /nfs/dbraw/zinc/88/23/28/168882328.db2.gz WNIYPDOZDBSIIE-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1ccccc1-c1nnn(C)n1 69369525 168882841 /nfs/dbraw/zinc/88/28/41/168882841.db2.gz AGBQRIAMRHRWDH-UHFFFAOYSA-N 0 0 174.207 1.186 50 0 ADAARN Cc1ccccc1N1CN=NC1=S 5901758 168883001 /nfs/dbraw/zinc/88/30/01/168883001.db2.gz JNPLNRXTDYNMEG-UHFFFAOYSA-N 0 0 191.259 1.864 50 0 in-vitro ADAARN Cc1ccccc1-n1nccc1N 37245397 168883058 /nfs/dbraw/zinc/88/30/58/168883058.db2.gz WHJNKXYOKRTVKH-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1ccccc1-n1nccc1C=O 216637651 168883079 /nfs/dbraw/zinc/88/30/79/168883079.db2.gz LCCRZIUVUDSELH-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ccccc1-n1cc(C=O)nn1 72179760 168883093 /nfs/dbraw/zinc/88/30/93/168883093.db2.gz WPJBXOSILFTYIO-UHFFFAOYSA-N 0 0 187.202 1.388 50 0 in-vitro ADAARN Cc1cccn2ncc(C=O)c12 76593662 168883837 /nfs/dbraw/zinc/88/38/37/168883837.db2.gz SFVVSFBIAKPPEW-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 ADAARN Cc1cccnc1C(=O)N(C)C 81563515 168883884 /nfs/dbraw/zinc/88/38/84/168883884.db2.gz HQWKGVXGJPCWJG-UHFFFAOYSA-N 0 0 164.208 1.092 50 0 ADAARN Cc1ccccc1[C@H]1CNC(=O)C1 178846 168883914 /nfs/dbraw/zinc/88/39/14/168883914.db2.gz SULSTGCMRTVOSL-SECBINFHSA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN Cc1cccnc1C1=NCCC1 72221387 168885646 /nfs/dbraw/zinc/88/56/46/168885646.db2.gz VWRHDQSMLHFACB-UHFFFAOYSA-N 0 0 160.220 1.973 50 0 ADAARN Cc1ccn(-c2cc(=S)[nH]cn2)n1 57352294 168885693 /nfs/dbraw/zinc/88/56/93/168885693.db2.gz FLDBOQPADHONHJ-UHFFFAOYSA-N 0 0 192.247 1.259 50 0 ADAARN Cc1ccn(C(C)C)n1 12396077 168885776 /nfs/dbraw/zinc/88/57/76/168885776.db2.gz WVFOKFFWKPBELZ-UHFFFAOYSA-N 0 0 124.187 1.772 50 0 in-vitro ADAARN Cc1cccnc1NC(N)=S 13571573 168886901 /nfs/dbraw/zinc/88/69/01/168886901.db2.gz GHHXGWZMJBHPOM-UHFFFAOYSA-N 0 0 167.237 1.046 50 0 in-vitro ADAARN Cc1ccn(-c2ccccc2N)n1 19414057 168887242 /nfs/dbraw/zinc/88/72/42/168887242.db2.gz QTXYOEUQPRCCSF-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1ccn2cc(CO)nc2c1 36221896 168887707 /nfs/dbraw/zinc/88/77/07/168887707.db2.gz VNNCXDKQWHXZMU-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN Cc1ccn2ncnc(Cl)c12 72187497 168888751 /nfs/dbraw/zinc/88/87/51/168888751.db2.gz CBQDXECHDATNTG-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1ccnc(-c2ncc[nH]2)c1 82643835 168888753 /nfs/dbraw/zinc/88/87/53/168888753.db2.gz PTKORGPVBNEKSX-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN Cc1ccnc(NC(=O)C2CC2)c1 5740671 168890193 /nfs/dbraw/zinc/89/01/93/168890193.db2.gz JAJAKJJJFBKTGP-UHFFFAOYSA-N 0 0 176.219 1.739 50 0 ADAARN Cc1ccnc2ncccc12 24602465 168891369 /nfs/dbraw/zinc/89/13/69/168891369.db2.gz GARZCKWHNSKEPP-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1ccnc2ccc(C(N)=O)cc12 392134 168891660 /nfs/dbraw/zinc/89/16/60/168891660.db2.gz KSIINEBZMPQAOW-UHFFFAOYSA-N 0 0 186.214 1.642 50 0 ADAARN Cc1ccnc2c1C(=O)CCN2 32915110 168892138 /nfs/dbraw/zinc/89/21/38/168892138.db2.gz UDEOSBPIOUCAJP-UHFFFAOYSA-N 0 0 162.192 1.388 50 0 ADAARN Cc1ccnc2cc[nH]c12 43220687 168892219 /nfs/dbraw/zinc/89/22/19/168892219.db2.gz HMXZIJABHDJYQQ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1ccnc2[nH]c(=S)[nH]c12 98210023 168892407 /nfs/dbraw/zinc/89/24/07/168892407.db2.gz XIMLLORHEQZHGS-UHFFFAOYSA-N 0 0 165.221 1.555 50 0 ADAARN Cc1ccoc1C(=O)N1CCOCC1 39998395 168893314 /nfs/dbraw/zinc/89/33/14/168893314.db2.gz OGWUVRYAWICHOM-UHFFFAOYSA-N 0 0 195.218 1.060 50 0 ADAARN Cc1ccnn1CC(F)(F)F 70688421 168893459 /nfs/dbraw/zinc/89/34/59/168893459.db2.gz CVJJRJYVLCPZJP-UHFFFAOYSA-N 0 0 164.130 1.754 50 0 in-vitro ADAARN Cc1ccoc1C(=O)NCC1CC1 48332019 168893587 /nfs/dbraw/zinc/89/35/87/168893587.db2.gz YSJZIARJMXYONT-UHFFFAOYSA-N 0 0 179.219 1.728 50 0 ADAARN Cc1ccoc1C 5239577 168893909 /nfs/dbraw/zinc/89/39/09/168893909.db2.gz FJSKXQVRKZTKSI-UHFFFAOYSA-N 0 0 96.129 1.896 50 0 in-vitro ADAARN Cc1ccoc1-c1nnc(N)s1 19874330 168893921 /nfs/dbraw/zinc/89/39/21/168893921.db2.gz DLFINLGLKCZZDL-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 in-vitro ADAARN Cc1ccoc1C(=O)NCC(C)C 12552898 168894058 /nfs/dbraw/zinc/89/40/58/168894058.db2.gz ALOICRWOORVZEW-UHFFFAOYSA-N 0 0 181.235 1.974 50 0 ADAARN Cc1ccsc1-c1nnc(N)o1 19476561 168895266 /nfs/dbraw/zinc/89/52/66/168895266.db2.gz KIMICPXEHOKXNU-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 in-vitro ADAARN Cc1ccsc1C(N)=S 109152 168895673 /nfs/dbraw/zinc/89/56/73/168895673.db2.gz OZJWRDXXJWICOF-UHFFFAOYSA-N 0 0 157.263 1.691 50 0 in-vitro ADAARN Cc1ccsc1C(N)=O 2573585 168896082 /nfs/dbraw/zinc/89/60/82/168896082.db2.gz QZDTWJRYMXQXBX-UHFFFAOYSA-N 0 0 141.195 1.155 50 0 in-vitro ADAARN Cc1cn(-c2ccc(N)c(F)c2)nn1 71789035 168896829 /nfs/dbraw/zinc/89/68/29/168896829.db2.gz AVBBVLZILINETH-UHFFFAOYSA-N 0 0 192.197 1.297 50 0 ADAARN Cc1cn(C)c(C)c1C=O 34927106 168897137 /nfs/dbraw/zinc/89/71/37/168897137.db2.gz UGIDDWMPJPUIRZ-UHFFFAOYSA-N 0 0 137.182 1.454 50 0 ADAARN Cc1cn(C)c(Br)n1 4352758 168898154 /nfs/dbraw/zinc/89/81/54/168898154.db2.gz JKVMBWITGAWCIG-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN Cc1cn2c(C=O)cnc2s1 31974655 168898768 /nfs/dbraw/zinc/89/87/68/168898768.db2.gz SQZWTFKHTXWNFT-UHFFFAOYSA-N 0 0 166.205 1.517 50 0 ADAARN Cc1cn(CC(F)(F)F)nc1N 35655663 168899147 /nfs/dbraw/zinc/89/91/47/168899147.db2.gz DDPCVGVAIMJVPR-UHFFFAOYSA-N 0 0 179.145 1.336 50 0 in-vitro ADAARN Cc1cn2ccccc2n1 151684 168899841 /nfs/dbraw/zinc/89/98/41/168899841.db2.gz BZACBBRLMWHCNM-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 in-vitro ADAARN Cc1cnc(-n2cc(C)cn2)c(N)c1 85426277 168900286 /nfs/dbraw/zinc/90/02/86/168900286.db2.gz IUZAXOXXFPQKGR-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 in-vitro ADAARN Cc1cnc(Br)c(N)c1 8698240 168900721 /nfs/dbraw/zinc/90/07/21/168900721.db2.gz ODOCHVONAOTFEQ-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cnc(Br)cn1 20358077 168900852 /nfs/dbraw/zinc/90/08/52/168900852.db2.gz OBZRGWKVWAXNKZ-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN Cc1cn2nc(N)c3ccccc3c2n1 3308488 168901104 /nfs/dbraw/zinc/90/11/04/168901104.db2.gz QOIJWQJIXFOXCA-UHFFFAOYSA-N 0 0 198.229 1.773 50 0 in-vitro ADAARN Cc1cnc(=S)[nH]c1 6500512 168901110 /nfs/dbraw/zinc/90/11/10/168901110.db2.gz UDXSIDQGDWMVDD-UHFFFAOYSA-N 0 0 126.184 1.448 50 0 in-vitro ADAARN Cc1cnc(Br)n1C 4352757 168901164 /nfs/dbraw/zinc/90/11/64/168901164.db2.gz CQONRJOUCSSFLX-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN Cc1cnc(CO)c(C)c1 35635706 168902714 /nfs/dbraw/zinc/90/27/14/168902714.db2.gz BBUQQGMZGGFKDP-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 in-vitro ADAARN Cc1cnc(Cl)c(N)n1 95631128 168904127 /nfs/dbraw/zinc/90/41/27/168904127.db2.gz CGJYSLPJPPINSM-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 ADAARN Cc1cnc(N)s1 8652421 168904174 /nfs/dbraw/zinc/90/41/74/168904174.db2.gz GUABFMPMKJGSBQ-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN Cc1cnc(N)c(F)c1 80052631 168904225 /nfs/dbraw/zinc/90/42/25/168904225.db2.gz WKAWTMSJTPXTOY-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 ADAARN Cc1cnc(Cl)nc1N(C)C 3608528 168904556 /nfs/dbraw/zinc/90/45/56/168904556.db2.gz OMPXZZNLSYCISQ-UHFFFAOYSA-N 0 0 171.631 1.504 50 0 in-vitro ADAARN Cc1cnc(F)nc1F 1582389 168905033 /nfs/dbraw/zinc/90/50/33/168905033.db2.gz NIAMELKDNLLWRH-UHFFFAOYSA-N 0 0 130.097 1.063 50 0 in-vitro ADAARN Cc1cnc(Cl)nc1C 37593980 168905102 /nfs/dbraw/zinc/90/51/02/168905102.db2.gz DBQFXQNGQUPVER-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN Cc1cnc(F)c(C=O)c1 71255536 168905311 /nfs/dbraw/zinc/90/53/11/168905311.db2.gz LBGLREDARSUQNR-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN Cc1cnc(Cl)c(CO)c1 38843926 168905423 /nfs/dbraw/zinc/90/54/23/168905423.db2.gz ZKCWUUTWVUVPKI-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN Cc1cnc2c(c1)NCCO2 88611765 168908403 /nfs/dbraw/zinc/90/84/03/168908403.db2.gz MTHJBTOQSOLQFR-UHFFFAOYSA-N 0 0 150.181 1.194 50 0 in-vitro ADAARN Cc1cnc([C@H](C)N)o1 11587086 168909236 /nfs/dbraw/zinc/90/92/36/168909236.db2.gz BCZCRYDWZCGWIP-YFKPBYRVSA-N 0 0 126.159 1.003 50 0 in-vitro ADAARN Cc1cncc(F)c1 2384097 168910106 /nfs/dbraw/zinc/91/01/06/168910106.db2.gz CKQXPRSCSFUGRC-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN Cc1cncc(C)n1 404377 168910837 /nfs/dbraw/zinc/91/08/37/168910837.db2.gz HJFZAYHYIWGLNL-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 endogenous,in-man ADAARN Cc1cncc(-c2cc(N)no2)c1 85278583 168911098 /nfs/dbraw/zinc/91/10/98/168911098.db2.gz SJABJJOUHSFAHF-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cncc2c[nH]nc12 72231308 168912925 /nfs/dbraw/zinc/91/29/25/168912925.db2.gz LBACMDPWXNOVSL-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cnn(C(=O)OC(C)(C)C)c1 113810873 168913460 /nfs/dbraw/zinc/91/34/60/168913460.db2.gz LWXRDTVAZNKWMN-UHFFFAOYSA-N 0 0 182.223 1.975 50 0 ADAARN Cc1cncnc1Br 59269031 168914065 /nfs/dbraw/zinc/91/40/65/168914065.db2.gz LBDNAUFGRFTNFC-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN Cc1cnn(-c2ccccc2N)c1 12395353 168914202 /nfs/dbraw/zinc/91/42/02/168914202.db2.gz ZTVHUUUPKVOBJT-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1cncnc1C 32134318 168914455 /nfs/dbraw/zinc/91/44/55/168914455.db2.gz XPCYMUBTCGGWOH-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 ADAARN Cc1cnn(Cc2ccncc2)c1N 819620 168915840 /nfs/dbraw/zinc/91/58/40/168915840.db2.gz GEORBOJAUNYVQG-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cnn(Cc2cccnc2)c1N 819619 168916002 /nfs/dbraw/zinc/91/60/02/168916002.db2.gz UBOZLFNLKPCNIT-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cnnn1-c1cccc(N)c1 62429901 168917025 /nfs/dbraw/zinc/91/70/25/168917025.db2.gz OJWYTZPTUFMHRU-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN Cc1coc(CO)c1 95935629 168917052 /nfs/dbraw/zinc/91/70/52/168917052.db2.gz GFZPVRIBUPUXRP-UHFFFAOYSA-N 0 0 112.128 1.080 50 0 ADAARN Cc1cocc1CCCO 103219612 168919033 /nfs/dbraw/zinc/91/90/33/168919033.db2.gz XSZRMRZQGPOROJ-UHFFFAOYSA-N 0 0 140.182 1.513 50 0 in-vitro ADAARN Cc1csc(C(N)=O)c1 4277328 168919907 /nfs/dbraw/zinc/91/99/07/168919907.db2.gz KESQGXHWTOVOQT-UHFFFAOYSA-N 0 0 141.195 1.155 50 0 ADAARN Cc1csc(N(C)C)n1 35822545 168920388 /nfs/dbraw/zinc/92/03/88/168920388.db2.gz RCSYIGHGQHSTLJ-UHFFFAOYSA-N 0 0 142.227 1.518 50 0 in-vitro ADAARN Cc1csc(C=O)n1 6320326 168920762 /nfs/dbraw/zinc/92/07/62/168920762.db2.gz NYMCQLLAIMUVSY-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN Cc1csc(CC(N)=S)n1 4206662 168920888 /nfs/dbraw/zinc/92/08/88/168920888.db2.gz GIRPOGVYTBVPIZ-UHFFFAOYSA-N 0 0 172.278 1.280 50 0 in-vitro ADAARN Cc1csc(NC=O)n1 3077890 168921269 /nfs/dbraw/zinc/92/12/69/168921269.db2.gz SLQWHBVLWBWDQZ-UHFFFAOYSA-N 0 0 142.183 1.020 50 0 ADAARN Cc1csc(N2CCOCC2)n1 3198743 168921314 /nfs/dbraw/zinc/92/13/14/168921314.db2.gz CCIZNTBFSJFODL-UHFFFAOYSA-N 0 0 184.264 1.288 50 0 ADAARN Cc1cscc1N 38171345 168921932 /nfs/dbraw/zinc/92/19/32/168921932.db2.gz HFOFPDGUBCVRIQ-UHFFFAOYSA-N 0 0 113.185 1.639 50 0 in-vitro ADAARN Cc1csc2c(NN)ncnc12 159993 168922303 /nfs/dbraw/zinc/92/23/03/168922303.db2.gz OYVFRPLAVKGESQ-UHFFFAOYSA-N 0 0 180.236 1.285 50 0 ADAARN Cc1csc2[nH]ccc(=O)c12 97437119 168922586 /nfs/dbraw/zinc/92/25/86/168922586.db2.gz BVZZRGUNWGHTJZ-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 ADAARN Cc1n[nH]c(=S)n1C1CC1 4206822 168923480 /nfs/dbraw/zinc/92/34/80/168923480.db2.gz KJVFLHXDFPUMSN-UHFFFAOYSA-N 0 0 155.226 1.584 50 0 in-vitro ADAARN Cc1n[nH]c(C)c1Cl 35825 168923843 /nfs/dbraw/zinc/92/38/43/168923843.db2.gz JGTUBTJLRQIMAB-UHFFFAOYSA-N 0 0 130.578 1.680 50 0 in-vitro ADAARN Cc1[nH]nc(-c2ccccc2)c1N 6565179 168924131 /nfs/dbraw/zinc/92/41/31/168924131.db2.gz PXHOKIKYPZXSKW-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1[nH]nc2c(NC3CC3)ncnc12 41527947 168925066 /nfs/dbraw/zinc/92/50/66/168925066.db2.gz CTRMXAARLMLINT-UHFFFAOYSA-N 0 0 189.222 1.236 50 0 ADAARN Cc1n[nH]c2ccc(C=O)cc12 39136880 168925099 /nfs/dbraw/zinc/92/50/99/168925099.db2.gz FGBHCSVATHXMLX-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN Cc1[nH]nc2cc(Cl)ncc12 85224529 168925426 /nfs/dbraw/zinc/92/54/26/168925426.db2.gz CAPLCWVKASZURS-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1n[nH]c2cc(N)cc(F)c12 95629890 168925534 /nfs/dbraw/zinc/92/55/34/168925534.db2.gz WIUGHILVJVXZDR-UHFFFAOYSA-N 0 0 165.171 1.593 50 0 in-vitro ADAARN Cc1n[nH]c(C)c1[C@H](C)O 26546788 168925816 /nfs/dbraw/zinc/92/58/16/168925816.db2.gz GIZKZNQKAGBVAE-LURJTMIESA-N 0 0 140.186 1.080 50 0 in-vitro ADAARN Cc1n[nH]c(C)c1[C@H]1CCCC(=O)N1 82388075 168925984 /nfs/dbraw/zinc/92/59/84/168925984.db2.gz GKYFQDYHMOONMD-MRVPVSSYSA-N 0 0 193.250 1.368 50 0 ADAARN Cc1[nH]nc2nc(Cl)ncc12 12505346 168927160 /nfs/dbraw/zinc/92/71/60/168927160.db2.gz GAIAJUYBHMCMHP-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 ADAARN Cc1n[nH]cc1-c1ccccc1N 32628068 168927366 /nfs/dbraw/zinc/92/73/66/168927366.db2.gz ZHXWZWAXBVIKCN-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1[nH]nc2cccnc12 26053310 168927430 /nfs/dbraw/zinc/92/74/30/168927430.db2.gz JJLBTVYCYWUHCH-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1n[nH]cc1Br 5424919 168927857 /nfs/dbraw/zinc/92/78/57/168927857.db2.gz IXQPRETWBGVNPJ-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 ADAARN Cc1nc(Br)no1 54956982 168929604 /nfs/dbraw/zinc/92/96/04/168929604.db2.gz STAIGPZGPQPXIB-UHFFFAOYSA-N 0 0 162.974 1.141 50 0 in-vitro ADAARN Cc1nc(C(F)(F)F)c(CO)s1 15443665 168933810 /nfs/dbraw/zinc/93/38/10/168933810.db2.gz UUAQJWNNEXFILD-UHFFFAOYSA-N 0 0 197.181 1.963 50 0 ADAARN Cc1nc(C(C)C)n[nH]1 36960620 168933813 /nfs/dbraw/zinc/93/38/13/168933813.db2.gz LDTVMYHINZSUPV-UHFFFAOYSA-N 0 0 125.175 1.237 50 0 ADAARN Cc1nc(C)c(N)s1 39134628 168934055 /nfs/dbraw/zinc/93/40/55/168934055.db2.gz QYUDQIWSDAOUAS-UHFFFAOYSA-N 0 0 128.200 1.342 50 0 in-vitro ADAARN Cc1nc(C(C)C)oc1CO 238856019 168934268 /nfs/dbraw/zinc/93/42/68/168934268.db2.gz UPWGIXGJAJDBMP-UHFFFAOYSA-N 0 0 155.197 1.599 50 0 ADAARN Cc1nc(C(F)(F)F)ccc1CO 2513570 168934338 /nfs/dbraw/zinc/93/43/38/168934338.db2.gz PXDNFCWBWHATSU-UHFFFAOYSA-N 0 0 191.152 1.901 50 0 in-vitro ADAARN Cc1nc(C)c(CO)s1 158617 168934345 /nfs/dbraw/zinc/93/43/45/168934345.db2.gz BRQKYVQSAUQHNC-UHFFFAOYSA-N 0 0 143.211 1.252 50 0 in-vitro ADAARN Cc1nc(C)n(Cc2ccccc2)n1 282344 168935619 /nfs/dbraw/zinc/93/56/19/168935619.db2.gz JXAHQDGDUCWNCG-UHFFFAOYSA-N 0 0 187.246 1.943 50 0 ADAARN Cc1nc(C=O)c(C)s1 20441785 168936661 /nfs/dbraw/zinc/93/66/61/168936661.db2.gz ZQEUMDIDNNTOFT-UHFFFAOYSA-N 0 0 141.195 1.572 50 0 ADAARN Cc1nc(CCO)sc1C 75856907 168939661 /nfs/dbraw/zinc/93/96/61/168939661.db2.gz SFCQMAIULWJXCG-UHFFFAOYSA-N 0 0 157.238 1.295 50 0 ADAARN Cc1nc(CNC(=O)C(C)C)cs1 21785858 168940389 /nfs/dbraw/zinc/94/03/89/168940389.db2.gz QMLXSLDKEYTZFT-UHFFFAOYSA-N 0 0 198.291 1.724 50 0 ADAARN Cc1nc(CO)c(C)s1 39134526 168941617 /nfs/dbraw/zinc/94/16/17/168941617.db2.gz ZLBOUWDBGZPMTR-UHFFFAOYSA-N 0 0 143.211 1.252 50 0 in-vitro ADAARN Cc1nc(Cl)c2c(C)noc2n1 49455455 168942673 /nfs/dbraw/zinc/94/26/73/168942673.db2.gz CUFAYYSEUAURDV-UHFFFAOYSA-N 0 0 183.598 1.888 50 0 in-vitro ADAARN Cc1nc(Cl)ccc1C(N)=O 142878849 168942905 /nfs/dbraw/zinc/94/29/05/168942905.db2.gz RDLYXYYQPXLBNP-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 ADAARN Cc1nc(Cl)c2cnn(C)c2n1 26467039 168942927 /nfs/dbraw/zinc/94/29/27/168942927.db2.gz ZUWDJPMVJSSBLU-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 in-vitro ADAARN Cc1nc(Cl)c2nc[nH]c2n1 6556289 168943023 /nfs/dbraw/zinc/94/30/23/168943023.db2.gz KKTMNZXPLHVDBC-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 ADAARN Cc1nc(N(C)C)nc(Cl)c1C 19090429 168943037 /nfs/dbraw/zinc/94/30/37/168943037.db2.gz SLQVWRZBKSLQRW-UHFFFAOYSA-N 0 0 185.658 1.813 50 0 in-vitro ADAARN Cc1nc(Cl)ncc1F 39052519 168943345 /nfs/dbraw/zinc/94/33/45/168943345.db2.gz ITAJKPNAPXHDDZ-UHFFFAOYSA-N 0 0 146.552 1.578 50 0 in-vitro ADAARN Cc1nc(Cl)no1 72109518 168943357 /nfs/dbraw/zinc/94/33/57/168943357.db2.gz UBCHWZCUZUNNHK-UHFFFAOYSA-N 0 0 118.523 1.031 50 0 in-vitro ADAARN Cc1nc(Cl)c2cc[nH]c2n1 40448456 168943472 /nfs/dbraw/zinc/94/34/72/168943472.db2.gz HCFJHJBEGJJOMO-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1nc(Cl)ccc1C=O 8698225 168943645 /nfs/dbraw/zinc/94/36/45/168943645.db2.gz BLLSRSWUYXEXNF-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN Cc1nc(N)c(C)c(Cl)n1 3631217 168943792 /nfs/dbraw/zinc/94/37/92/168943792.db2.gz LNSWUPHSSBNJIK-UHFFFAOYSA-N 0 0 157.604 1.329 50 0 ADAARN Cc1nc(N)n(-c2ccc(F)cc2)n1 54404518 168944492 /nfs/dbraw/zinc/94/44/92/168944492.db2.gz FGOAZOSWYLQVJY-UHFFFAOYSA-N 0 0 192.197 1.297 50 0 ADAARN Cc1nc(N)nc(Cl)c1Cl 2561478 168944832 /nfs/dbraw/zinc/94/48/32/168944832.db2.gz JQAJPNDZWOIYFB-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN Cc1nc(N)c(Cl)nc1C 1678562 168944879 /nfs/dbraw/zinc/94/48/79/168944879.db2.gz GABOTYHSSBSAEG-UHFFFAOYSA-N 0 0 157.604 1.329 50 0 ADAARN Cc1nc(N)cc(Cl)n1 1728433 168945400 /nfs/dbraw/zinc/94/54/00/168945400.db2.gz SSAYHQQUDKQNAC-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1nc(N)c(Cl)c(Cl)n1 38534272 168945481 /nfs/dbraw/zinc/94/54/81/168945481.db2.gz DWKJHNLPCPQZBQ-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 ADAARN Cc1nc(N)cnc1Cl 72187442 168945485 /nfs/dbraw/zinc/94/54/85/168945485.db2.gz OBKKXYGANVOGJS-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1nc(N)ccc1F 21297356 168945918 /nfs/dbraw/zinc/94/59/18/168945918.db2.gz WMGRXNKQEVOVET-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1nc(N)nn1-c1ccccc1 37638628 168945950 /nfs/dbraw/zinc/94/59/50/168945950.db2.gz UGIBBQGMQKWHRG-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN Cc1[nH]c(=S)sc1CCO 6418245 168948896 /nfs/dbraw/zinc/94/88/96/168948896.db2.gz CBEZEZZIXCULJW-UHFFFAOYSA-N 0 0 175.278 1.275 50 0 ADAARN Cc1nc2c(N)cccc2o1 8730198 168952860 /nfs/dbraw/zinc/95/28/60/168952860.db2.gz OEULNBJKLTXMSN-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1nc2cc(N)ccc2o1 169577 168955961 /nfs/dbraw/zinc/95/59/61/168955961.db2.gz FECYTFWPNCBIHC-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1nc2cc(C=O)ccc2n1C 226160 168956161 /nfs/dbraw/zinc/95/61/61/168956161.db2.gz MIMWZYHIBUZARG-UHFFFAOYSA-N 0 0 174.203 1.694 50 0 ADAARN Cc1nc2cc(C=O)ccc2o1 57935362 168956400 /nfs/dbraw/zinc/95/64/00/168956400.db2.gz MZEDYXCHLAAZHB-UHFFFAOYSA-N 0 0 161.160 1.949 50 0 ADAARN Cc1nc2ccc(F)cc2c(=O)[nH]1 38534267 168956792 /nfs/dbraw/zinc/95/67/92/168956792.db2.gz PLUNYJURDZUDIA-UHFFFAOYSA-N 0 0 178.166 1.371 50 0 ADAARN Cc1nc2ccc(F)cc2c(=O)o1 142679 168957131 /nfs/dbraw/zinc/95/71/31/168957131.db2.gz REAWYHMDDZZSSJ-UHFFFAOYSA-N 0 0 179.150 1.636 50 0 ADAARN Cc1nc2ccncc2nc1C 13220973 168957901 /nfs/dbraw/zinc/95/79/01/168957901.db2.gz QUDXEIXJEGFEKM-UHFFFAOYSA-N 0 0 159.192 1.642 50 0 ADAARN Cc1nc2ccccn2c1C=O 2392002 168957997 /nfs/dbraw/zinc/95/79/97/168957997.db2.gz MCSIFRRJDAQKML-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1nc2ccccc2c2nc(N)nn12 368651 168958391 /nfs/dbraw/zinc/95/83/91/168958391.db2.gz VPYUIGUODVUCTQ-UHFFFAOYSA-N 0 0 199.217 1.168 50 0 ADAARN Cc1nc2cccnc2o1 39436728 168958523 /nfs/dbraw/zinc/95/85/23/168958523.db2.gz VFTDYERUQVBMLH-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 in-vitro ADAARN Cc1nc2cccnc2[nH]c1=O 26465190 168958541 /nfs/dbraw/zinc/95/85/41/168958541.db2.gz FQYPXESCIKDICR-UHFFFAOYSA-N 0 0 161.164 1.039 50 0 in-vitro ADAARN Cc1nc2ccccc2n2c(C)nnc12 19816095 168958705 /nfs/dbraw/zinc/95/87/05/168958705.db2.gz KJAJFDLSMZTGPB-UHFFFAOYSA-N 0 0 198.229 1.894 50 0 ADAARN Cc1nc2ccccn2c(=O)c1Cl 93633 168958707 /nfs/dbraw/zinc/95/87/07/168958707.db2.gz RFTUUEWMJJYMNE-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 ADAARN Cc1nc2cccc(CO)c2o1 95093495 168958763 /nfs/dbraw/zinc/95/87/63/168958763.db2.gz BVKPCOPAVMDDPD-UHFFFAOYSA-N 0 0 163.176 1.629 50 0 ADAARN Cc1nc2ccccc2nc1NO 18179225 168959100 /nfs/dbraw/zinc/95/91/00/168959100.db2.gz TXCOQCOFXGDIJB-UHFFFAOYSA-N 0 0 175.191 1.739 50 0 ADAARN Cc1nc2ccccc2nc1NN 5537440 168959303 /nfs/dbraw/zinc/95/93/03/168959303.db2.gz WAMINXJROBOJCS-UHFFFAOYSA-N 0 0 174.207 1.224 50 0 ADAARN Cc1nc2cnccc2o1 34342595 168960384 /nfs/dbraw/zinc/96/03/84/168960384.db2.gz MNEWMWOJTJIXFU-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 ADAARN Cc1nc2sccn2c1C(N)=S 22216956 168961187 /nfs/dbraw/zinc/96/11/87/168961187.db2.gz VGDQUXAYRAZUGT-UHFFFAOYSA-N 0 0 197.288 1.338 50 0 in-vitro ADAARN Cc1ncc(C(=O)NC(C)(C)C)s1 65403737 168961436 /nfs/dbraw/zinc/96/14/36/168961436.db2.gz UVMPMRGRHVJMFK-UHFFFAOYSA-N 0 0 198.291 1.980 50 0 ADAARN Cc1ncc(Br)cn1 15446549 168962064 /nfs/dbraw/zinc/96/20/64/168962064.db2.gz NEDJTEXNSTUKHW-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN Cc1ncc(Br)nc1C 40571350 168962223 /nfs/dbraw/zinc/96/22/23/168962223.db2.gz LACACUPDGFABKK-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 ADAARN Cc1nc(=O)c2c(C)c(C)sc2[nH]1 8763084 168962238 /nfs/dbraw/zinc/96/22/38/168962238.db2.gz ONHXPYXOJCRCBR-UHFFFAOYSA-N 0 0 194.259 1.910 50 0 in-vitro ADAARN Cc1ncc(C=O)n1-c1ccccc1 71372453 168963231 /nfs/dbraw/zinc/96/32/31/168963231.db2.gz LAFJYEDIHOJJJP-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ncc(N)cc1Cl 79006375 168965610 /nfs/dbraw/zinc/96/56/10/168965610.db2.gz WOMATBULYGQEFL-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1ncc(F)cc1C=O 98177679 168965985 /nfs/dbraw/zinc/96/59/85/168965985.db2.gz QWGOSSJWSWZNDE-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 ADAARN Cc1ncc2ccc(Cl)nn12 77024750 168967552 /nfs/dbraw/zinc/96/75/52/168967552.db2.gz JNADBLXMSKZXHQ-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1ncc2c(Cl)nccn12 15864745 168967631 /nfs/dbraw/zinc/96/76/31/168967631.db2.gz XWPLDMHOLZHIEB-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1ncc[nH]c1=S 39223123 168970281 /nfs/dbraw/zinc/97/02/81/168970281.db2.gz NNZDYXMPAZYQPC-UHFFFAOYSA-N 0 0 126.184 1.448 50 0 ADAARN Cc1ncccc1C=O 14983266 168972180 /nfs/dbraw/zinc/97/21/80/168972180.db2.gz JHRPHASLIZOEBJ-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN Cc1nccn1-c1cccnc1 13607175 168974047 /nfs/dbraw/zinc/97/40/47/168974047.db2.gz MNHXJOCWNHZKLQ-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 ADAARN Cc1nccn1CC1CC1 19139180 168974445 /nfs/dbraw/zinc/97/44/45/168974445.db2.gz DLYHDNUJIJBFPX-UHFFFAOYSA-N 0 0 136.198 1.602 50 0 ADAARN Cc1ncn(C(C)C)c1C=O 82407672 168975822 /nfs/dbraw/zinc/97/58/22/168975822.db2.gz QXAMCMFRMYDGEI-UHFFFAOYSA-N 0 0 152.197 1.585 50 0 ADAARN Cc1nccnc1C(C)(F)F 35605547 168976627 /nfs/dbraw/zinc/97/66/27/168976627.db2.gz HAANCFJYPUAOQO-UHFFFAOYSA-N 0 0 158.151 1.897 50 0 ADAARN Cc1nccnc1OC(C)C 2527928 168977247 /nfs/dbraw/zinc/97/72/47/168977247.db2.gz FRCMVXLVVCXOHO-UHFFFAOYSA-N 0 0 152.197 1.572 50 0 in-vitro ADAARN Cc1ncncc1Br 39121220 168978084 /nfs/dbraw/zinc/97/80/84/168978084.db2.gz ALRPHTZYJPXPGN-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN Cc1ncncc1Cl 14982422 168978468 /nfs/dbraw/zinc/97/84/68/168978468.db2.gz NAKUGAXAKDTKMT-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1ncsc1C 407027 168979645 /nfs/dbraw/zinc/97/96/45/168979645.db2.gz UWSONZCNXUSTKW-UHFFFAOYSA-N 0 0 113.185 1.760 50 0 endogenous,in-man ADAARN Cc1nn(C(C)C)cc1N 11920556 168981647 /nfs/dbraw/zinc/98/16/47/168981647.db2.gz SWUPMMXJWOXOTI-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 ADAARN Cc1nn(C)c(C)c1[C@@H](C)O 26546675 168981838 /nfs/dbraw/zinc/98/18/38/168981838.db2.gz QLXNNOQOYZJECH-SSDOTTSWSA-N 0 0 154.213 1.090 50 0 ADAARN Cc1nn(C)c(C)c1-c1cc(N)on1 12398446 168982325 /nfs/dbraw/zinc/98/23/25/168982325.db2.gz DYAVBPICGNLXMI-UHFFFAOYSA-N 0 0 192.222 1.274 50 0 ADAARN Cc1nn(C)c2ncnc(Cl)c12 11804373 168983045 /nfs/dbraw/zinc/98/30/45/168983045.db2.gz RKCUSLQIKDPCGC-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 in-vitro ADAARN Cc1nn(C)c(N)c1Br 20313763 168984034 /nfs/dbraw/zinc/98/40/34/168984034.db2.gz XZVCZZLJWIYRMT-UHFFFAOYSA-N 0 0 190.044 1.073 50 0 in-vitro ADAARN Cc1nn(CC(F)F)cc1N 20348922 168984693 /nfs/dbraw/zinc/98/46/93/168984693.db2.gz OKMRKLGUIKBEHI-UHFFFAOYSA-N 0 0 161.155 1.039 50 0 ADAARN Cc1nn(C)cc1Br 2571611 168985473 /nfs/dbraw/zinc/98/54/73/168985473.db2.gz UESOBPUTZLYSGI-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN Cc1nn(CC2CC2)c(C)c1C=O 40448991 168986111 /nfs/dbraw/zinc/98/61/11/168986111.db2.gz FZXVQVPYMULBRA-UHFFFAOYSA-N 0 0 178.235 1.722 50 0 ADAARN Cc1nn(C)cc1C(=O)C(F)F 35655554 168986175 /nfs/dbraw/zinc/98/61/75/168986175.db2.gz SDJVLOKUKPPYLQ-UHFFFAOYSA-N 0 0 174.150 1.176 50 0 ADAARN Cc1nn(C)cc1C(=O)C(F)(F)F 35655548 168986291 /nfs/dbraw/zinc/98/62/91/168986291.db2.gz FKMADVZFDQNUQV-UHFFFAOYSA-N 0 0 192.140 1.474 50 0 ADAARN Cc1nn(CO)c(C)c1Cl 2552549 168987198 /nfs/dbraw/zinc/98/71/98/168987198.db2.gz NVICRVZMUABBKZ-UHFFFAOYSA-N 0 0 160.604 1.103 50 0 ADAARN Cc1nn(CCO)c(C)c1Cl 12357743 168987374 /nfs/dbraw/zinc/98/73/74/168987374.db2.gz ZPGSKABZTAMJDN-UHFFFAOYSA-N 0 0 174.631 1.146 50 0 ADAARN Cc1nn(CCF)c(C)c1C=O 82162741 168987442 /nfs/dbraw/zinc/98/74/42/168987442.db2.gz IDEKTUKLDOASPX-UHFFFAOYSA-N 0 0 170.187 1.282 50 0 ADAARN Cc1nn2c(C)c(C)c(N)nc2c1C 66054936 168987524 /nfs/dbraw/zinc/98/75/24/168987524.db2.gz XNDWJFGIIHLWKL-UHFFFAOYSA-N 0 0 190.250 1.545 50 0 in-vitro ADAARN Cc1nnc(-c2cc(F)ccc2N)o1 37669365 168988728 /nfs/dbraw/zinc/98/87/28/168988728.db2.gz JMIPOVMFTGTENX-UHFFFAOYSA-N 0 0 193.181 1.766 50 0 in-vitro ADAARN Cc1nnc(-c2ccc(N)cc2)o1 26340335 168988733 /nfs/dbraw/zinc/98/87/33/168988733.db2.gz MAHPTOKNGUUOKI-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1nnc(Br)s1 4290646 168988852 /nfs/dbraw/zinc/98/88/52/168988852.db2.gz NSMKWTGDPQHTDH-UHFFFAOYSA-N 0 0 179.042 1.609 50 0 in-vitro ADAARN Cc1nnc(-n2cccc2)s1 138058 168988989 /nfs/dbraw/zinc/98/89/89/168988989.db2.gz UWMJHYYYSJLIGF-UHFFFAOYSA-N 0 0 165.221 1.637 50 0 ADAARN Cc1nnc(-c2ccncc2)nc1C 4745215 168989547 /nfs/dbraw/zinc/98/95/47/168989547.db2.gz GMJLTZBWZUYHCJ-UHFFFAOYSA-N 0 0 186.218 1.550 50 0 ADAARN Cc1nnc(-c2ccccc2)c[n+]1[O-] 500948 168990072 /nfs/dbraw/zinc/99/00/72/168990072.db2.gz BJIXGJNMHUVHDB-UHFFFAOYSA-N 0 0 187.202 1.085 50 0 ADAARN Cc1nnc(-c2ccc(CO)cc2)o1 44676056 168990129 /nfs/dbraw/zinc/99/01/29/168990129.db2.gz WWIIYKUYDLFHTK-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN Cc1nnc(CN2CCCCC2)o1 48332790 168990446 /nfs/dbraw/zinc/99/04/46/168990446.db2.gz UDYCGLUXKQMEGY-UHFFFAOYSA-N 0 0 181.239 1.364 50 0 ADAARN Cc1nnc(Cl)nc1C 38804227 168991203 /nfs/dbraw/zinc/99/12/03/168991203.db2.gz YNQQOBSXTSETIV-UHFFFAOYSA-N 0 0 143.577 1.142 50 0 in-vitro ADAARN Cc1nnc(NC(=O)CC(C)C)s1 8995998 168991599 /nfs/dbraw/zinc/99/15/99/168991599.db2.gz YMKXLXFMOGELMB-UHFFFAOYSA-N 0 0 199.279 1.831 50 0 ADAARN Cc1nnc([C@@H]2CCCCN2)o1 36154341 168992788 /nfs/dbraw/zinc/99/27/88/168992788.db2.gz ZKWQDFLBFZKITJ-ZETCQYMHSA-N 0 0 167.212 1.193 50 0 ADAARN CC1N=NC(=S)S1 4528607 168993701 /nfs/dbraw/zinc/99/37/01/168993701.db2.gz FPVUWZFFEGYCGB-UHFFFAOYSA-N 0 0 132.213 1.135 50 0 in-vitro ADAARN Cc1nnc2c(Cl)cccn12 16125178 168995189 /nfs/dbraw/zinc/99/51/89/168995189.db2.gz IYHIDEHLMBFMAW-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1nnc2c3ccccc3cnn12 1705680 168995336 /nfs/dbraw/zinc/99/53/36/168995336.db2.gz HAADZFBBHXCGLW-UHFFFAOYSA-N 0 0 184.202 1.586 50 0 in-vitro ADAARN Cc1nnnn1-c1ccc(Cl)cc1 4369257 168995837 /nfs/dbraw/zinc/99/58/37/168995837.db2.gz WNIKLJHZOJKJJQ-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1noc(-c2ccc(N)c(C)c2)n1 21057796 168997295 /nfs/dbraw/zinc/99/72/95/168997295.db2.gz AQCBHISMHDHKPH-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1noc(-c2cccc(CO)c2)n1 12370388 168997580 /nfs/dbraw/zinc/99/75/80/168997580.db2.gz ZBIYTANHMLGZFB-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN Cc1nnsc1Cl 1391101 168997771 /nfs/dbraw/zinc/99/77/71/168997771.db2.gz RRQBJFBRLOWLJR-UHFFFAOYSA-N 0 0 134.591 1.500 50 0 in-vitro ADAARN Cc1noc(=O)c2ccc(N)cc12 38338589 168997800 /nfs/dbraw/zinc/99/78/00/168997800.db2.gz JEONCVFTVUCPGE-UHFFFAOYSA-N 0 0 176.175 1.079 50 0 in-vitro ADAARN Cc1noc(C)c1C=O 158502 168999123 /nfs/dbraw/zinc/99/91/23/168999123.db2.gz TVAYXKLCEILMEA-UHFFFAOYSA-N 0 0 125.127 1.104 50 0 in-vitro ADAARN Cc1noc(C2CCC(=O)CC2)n1 70996776 168999318 /nfs/dbraw/zinc/99/93/18/168999318.db2.gz IKBWGTJNGDKJTL-UHFFFAOYSA-N 0 0 180.207 1.605 50 0 in-vitro ADAARN Cc1noc([C@@H](N)C(C)C)n1 21508234 169000095 /nfs/dbraw/zinc/00/00/95/169000095.db2.gz FXYRTTMATPBDLI-LURJTMIESA-N 0 0 155.201 1.034 50 0 in-vitro ADAARN Cc1noc(Cl)c1C 34070547 169000181 /nfs/dbraw/zinc/00/01/81/169000181.db2.gz WSOOOLAXSNYIRU-UHFFFAOYSA-N 0 0 131.562 1.945 50 0 in-vitro ADAARN Cc1noc(N)c1Br 38949810 169000417 /nfs/dbraw/zinc/00/04/17/169000417.db2.gz XCYKKCVEVOZFIL-UHFFFAOYSA-N 0 0 177.001 1.328 50 0 in-vitro ADAARN Cc1noc(Cl)c1C=O 82408995 169000506 /nfs/dbraw/zinc/00/05/06/169000506.db2.gz JBNSMJAWLKIXIZ-UHFFFAOYSA-N 0 0 145.545 1.449 50 0 ADAARN Cc1noc([C@@H](N)c2ccccc2)n1 21043273 169000660 /nfs/dbraw/zinc/00/06/60/169000660.db2.gz MTNULYNTHZLDJX-VIFPVBQESA-N 0 0 189.218 1.426 50 0 in-vitro ADAARN Cc1noc(NCc2ccccc2)n1 57353877 169000730 /nfs/dbraw/zinc/00/07/30/169000730.db2.gz JWIPIIZLZLFXCX-UHFFFAOYSA-N 0 0 189.218 1.990 50 0 ADAARN Cc1noc(N)c1Cl 12336381 169001127 /nfs/dbraw/zinc/00/11/27/169001127.db2.gz QMZMMMMDQVQCHL-UHFFFAOYSA-N 0 0 132.550 1.219 50 0 in-vitro ADAARN Cc1noc([C@@H]2CCCCN2)n1 19089631 169001460 /nfs/dbraw/zinc/00/14/60/169001460.db2.gz ZIBMLRNNEACWHX-ZETCQYMHSA-N 0 0 167.212 1.193 50 0 in-vitro ADAARN Cc1noc(N2CCOC2=O)c1C 8717007 169001639 /nfs/dbraw/zinc/00/16/39/169001639.db2.gz GECRYLWSFUCROZ-UHFFFAOYSA-N 0 0 182.179 1.248 50 0 ADAARN Cc1noc([C@@H](O)c2ccccc2)n1 75769075 169001774 /nfs/dbraw/zinc/00/17/74/169001774.db2.gz ASOQZCFXVZTJLT-VIFPVBQESA-N 0 0 190.202 1.460 50 0 in-vitro ADAARN Cc1noc(NC(C)C)n1 53750497 169002001 /nfs/dbraw/zinc/00/20/01/169002001.db2.gz KMZPYHWTYNCMMW-UHFFFAOYSA-N 0 0 141.174 1.198 50 0 in-vitro ADAARN Cc1noc2c1CCCC2=O 149921476 169002922 /nfs/dbraw/zinc/00/29/22/169002922.db2.gz KUCIDTWKVUUAJI-UHFFFAOYSA-N 0 0 151.165 1.502 50 0 ADAARN Cc1noc2cnccc12 26060042 169003224 /nfs/dbraw/zinc/00/32/24/169003224.db2.gz KSKWBZFLAITLBD-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 in-vitro ADAARN Cc1noc2cc(O)ccc12 40448383 169003295 /nfs/dbraw/zinc/00/32/95/169003295.db2.gz IZKYNZFXZSIBLH-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 in-vitro ADAARN Cc1noc2ncnc(Cl)c12 45921422 169003306 /nfs/dbraw/zinc/00/33/06/169003306.db2.gz OWGFMVBNTYVMEO-UHFFFAOYSA-N 0 0 169.571 1.580 50 0 in-vitro ADAARN Cc1noc2c1C(=O)CCC2 1622619 169003637 /nfs/dbraw/zinc/00/36/37/169003637.db2.gz NHAMNKMCXOKTLD-UHFFFAOYSA-N 0 0 151.165 1.502 50 0 in-vitro ADAARN Cc1noc2cc(N)ccc12 34075512 169003684 /nfs/dbraw/zinc/00/36/84/169003684.db2.gz FSBVLJLZOALRFV-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 ADAARN Cc1noc2ccc(N)cc12 19844379 169003868 /nfs/dbraw/zinc/00/38/68/169003868.db2.gz WDDYNCREWBOZLG-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1noc([C@H](O)c2ccccc2)n1 75769073 169003901 /nfs/dbraw/zinc/00/39/01/169003901.db2.gz ASOQZCFXVZTJLT-SECBINFHSA-N 0 0 190.202 1.460 50 0 in-vitro ADAARN Cc1noc2ncc(N)cc12 12397068 169003939 /nfs/dbraw/zinc/00/39/39/169003939.db2.gz STMMTDVYTGRAMZ-UHFFFAOYSA-N 0 0 149.153 1.113 50 0 in-vitro ADAARN Cc1nonc1-c1csc(N)n1 62839 169004193 /nfs/dbraw/zinc/00/41/93/169004193.db2.gz FQAQNGCVEKBFAL-UHFFFAOYSA-N 0 0 182.208 1.084 50 0 ADAARN Cc1nsc(C)c1N 79597260 169004421 /nfs/dbraw/zinc/00/44/21/169004421.db2.gz LVUJEEWZPXHTJF-UHFFFAOYSA-N 0 0 128.200 1.342 50 0 in-vitro ADAARN Cc1nocc1[C@@H](C)O 334163854 169004462 /nfs/dbraw/zinc/00/44/62/169004462.db2.gz OXCKTORPCDMSFF-RXMQYKEDSA-N 0 0 127.143 1.036 50 0 ADAARN Cc1nsc(C)c1CO 34165500 169004588 /nfs/dbraw/zinc/00/45/88/169004588.db2.gz IDMQGDPNBZRLAM-UHFFFAOYSA-N 0 0 143.211 1.252 50 0 in-vitro ADAARN Cc1nonc1NC(=O)OC(C)C 39616 169004978 /nfs/dbraw/zinc/00/49/78/169004978.db2.gz UCWBZDXREMXRAP-UHFFFAOYSA-N 0 0 185.183 1.335 50 0 ADAARN Cc1nsc(C)c1C=O 34165499 169005032 /nfs/dbraw/zinc/00/50/32/169005032.db2.gz PMEOYORKAODRHH-UHFFFAOYSA-N 0 0 141.195 1.572 50 0 ADAARN Cc1nsc(N)c1Br 15042090 169005150 /nfs/dbraw/zinc/00/51/50/169005150.db2.gz IICJMPBBIYDDKJ-UHFFFAOYSA-N 0 0 193.069 1.796 50 0 in-vitro ADAARN Cc1nonc1NC(=O)c1ccco1 27664090 169005176 /nfs/dbraw/zinc/00/51/76/169005176.db2.gz RMPABBHNJVMKAC-UHFFFAOYSA-N 0 0 193.162 1.223 50 0 ADAARN Cc1nsc(Br)n1 39340641 169005200 /nfs/dbraw/zinc/00/52/00/169005200.db2.gz LRFYFSQFLKUMEP-UHFFFAOYSA-N 0 0 179.042 1.609 50 0 in-vitro ADAARN Cc1nonc1NC(=O)N1CCCC1 257930 169005443 /nfs/dbraw/zinc/00/54/43/169005443.db2.gz GKRRZELOGRRWGK-UHFFFAOYSA-N 0 0 196.210 1.006 50 0 ADAARN Cc1nsc(Br)c1N 84232194 169005504 /nfs/dbraw/zinc/00/55/04/169005504.db2.gz ARJMKEOVEIGZLG-UHFFFAOYSA-N 0 0 193.069 1.796 50 0 ADAARN Cc1nsc(N)c1Cl 43224407 169005903 /nfs/dbraw/zinc/00/59/03/169005903.db2.gz XDMQUGBVBORFEY-UHFFFAOYSA-N 0 0 148.618 1.687 50 0 in-vitro ADAARN Cc1nsc(Cl)n1 19770067 169006062 /nfs/dbraw/zinc/00/60/62/169006062.db2.gz ILTLLMVRPBXCSX-UHFFFAOYSA-N 0 0 134.591 1.500 50 0 in-vitro ADAARN Cc1nocc1[C@H](C)O 334163855 169006071 /nfs/dbraw/zinc/00/60/71/169006071.db2.gz OXCKTORPCDMSFF-YFKPBYRVSA-N 0 0 127.143 1.036 50 0 ADAARN Cc1nsc2ncccc12 15042097 169006376 /nfs/dbraw/zinc/00/63/76/169006376.db2.gz LTWINMJBBFVXGY-UHFFFAOYSA-N 0 0 150.206 2.000 50 0 in-vitro ADAARN Cc1nsnc1C 36466062 169006485 /nfs/dbraw/zinc/00/64/85/169006485.db2.gz KYSNFMVXIDMBFD-UHFFFAOYSA-N 0 0 114.173 1.155 50 0 ADAARN Cc1oc(C2CC2)nc1CO 205362192 169006586 /nfs/dbraw/zinc/00/65/86/169006586.db2.gz JCHFDZGFEPUFNA-UHFFFAOYSA-N 0 0 153.181 1.353 50 0 ADAARN Cc1oc(C)c(C(=O)[O-])c1C[NH3+] 54479 169006884 /nfs/dbraw/zinc/00/68/84/169006884.db2.gz YOCHMFNEBPNGTF-UHFFFAOYSA-N 0 0 169.180 1.053 50 0 ADAARN Cc1oc(C)c(CO)c1C 59518667 169007225 /nfs/dbraw/zinc/00/72/25/169007225.db2.gz CKZKXWGJTSIKMI-UHFFFAOYSA-N 0 0 140.182 1.697 50 0 ADAARN Cc1oc(C(C)(C)C)cc1C(N)=O 87843 169007432 /nfs/dbraw/zinc/00/74/32/169007432.db2.gz JERNMWLTDZPEAE-UHFFFAOYSA-N 0 0 181.235 1.984 50 0 ADAARN Cc1oc(CC(C)C)cc1C(N)=O 36236 169007699 /nfs/dbraw/zinc/00/76/99/169007699.db2.gz IWDMZVRMZPTSRI-UHFFFAOYSA-N 0 0 181.235 1.885 50 0 ADAARN Cc1nscc1C=O 20441798 169007771 /nfs/dbraw/zinc/00/77/71/169007771.db2.gz ILOLGPQFVGOIHL-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 ADAARN Cc1nscc1N 26461281 169008179 /nfs/dbraw/zinc/00/81/79/169008179.db2.gz OENNKQQMHQUBLY-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN Cc1oc(=O)c(Cl)nc1Cl 38220616 169008374 /nfs/dbraw/zinc/00/83/74/169008374.db2.gz IQINLHFBRNSNIE-UHFFFAOYSA-N 0 0 179.990 1.650 50 0 in-vitro ADAARN Cc1oc(C)c(C(N)=O)c1C 32820425 169008393 /nfs/dbraw/zinc/00/83/93/169008393.db2.gz RWENMRVLTSDEIS-UHFFFAOYSA-N 0 0 153.181 1.304 50 0 ADAARN Cc1occc1-c1n[nH]c(=S)n1N 6682105 169008556 /nfs/dbraw/zinc/00/85/56/169008556.db2.gz BEVJTYQGSOGDTA-UHFFFAOYSA-N 0 0 196.235 1.223 50 0 ADAARN Cc1oc2ncnc(N)c2c1C 128729 169008628 /nfs/dbraw/zinc/00/86/28/169008628.db2.gz BCCQRVLPINNELE-UHFFFAOYSA-N 0 0 163.180 1.422 50 0 in-vitro ADAARN Cc1oc(C[NH+](C)C)cc1C(=O)[O-] 35432233 169008863 /nfs/dbraw/zinc/00/88/63/169008863.db2.gz MJCLFJRRSNLBFU-UHFFFAOYSA-N 0 0 183.207 1.348 50 0 ADAARN Cc1occc1-c1cc(N)no1 85278512 169008928 /nfs/dbraw/zinc/00/89/28/169008928.db2.gz DWXOMNRYEDMYDK-UHFFFAOYSA-N 0 0 164.164 1.825 50 0 in-vitro ADAARN Cc1occc1C(=O)N(C)C 32747760 169009031 /nfs/dbraw/zinc/00/90/31/169009031.db2.gz ZDJPCKYPFRKIOO-UHFFFAOYSA-N 0 0 153.181 1.290 50 0 ADAARN Cc1occc(=O)c1OC(=O)C(C)C 2384607 169009172 /nfs/dbraw/zinc/00/91/72/169009172.db2.gz VSBHYRPUJHEOBE-UHFFFAOYSA-N 0 0 196.202 1.510 50 0 endogenous,in-man ADAARN Cc1occc1C1N=NC(=S)O1 6048078 169009296 /nfs/dbraw/zinc/00/92/96/169009296.db2.gz OJTIHWBSNPLNSU-UHFFFAOYSA-N 0 0 182.204 1.927 50 0 ADAARN Cc1occc1-c1nnc(N)o1 12804097 169009374 /nfs/dbraw/zinc/00/93/74/169009374.db2.gz ARTFFTWINUSOTC-UHFFFAOYSA-N 0 0 165.152 1.220 50 0 in-vitro ADAARN Cc1oc2cc[nH]c(=O)c2c1C 2531964 169009399 /nfs/dbraw/zinc/00/93/99/169009399.db2.gz WYJVXOSPQJITJP-UHFFFAOYSA-N 0 0 163.176 1.738 50 0 ADAARN Cc1oc2ccccc2c(=O)c1O 38671678 169009934 /nfs/dbraw/zinc/00/99/34/169009934.db2.gz SXIOXEUODKJBEP-UHFFFAOYSA-N 0 0 176.171 1.807 50 0 ADAARN Cc1occc1C(=O)N1CCCC1 5532934 169010679 /nfs/dbraw/zinc/01/06/79/169010679.db2.gz DJYRJENXXCKPPG-UHFFFAOYSA-N 0 0 179.219 1.824 50 0 ADAARN Cc1occc1C(=O)n1ccnc1 203534323 169010702 /nfs/dbraw/zinc/01/07/02/169010702.db2.gz OOBPIWAAJBRELM-UHFFFAOYSA-N 0 0 176.175 1.473 50 0 ADAARN Cc1occc1C(=O)NCC(C)C 5532970 169010740 /nfs/dbraw/zinc/01/07/40/169010740.db2.gz JAQJTXUFDZUKOM-UHFFFAOYSA-N 0 0 181.235 1.974 50 0 ADAARN Cc1occc1C(=O)NC(C)C 6254706 169010875 /nfs/dbraw/zinc/01/08/75/169010875.db2.gz MMUCBRPTANMVPS-UHFFFAOYSA-N 0 0 167.208 1.726 50 0 ADAARN Cc1occc1C(=O)N1CCOCC1 997903 169010992 /nfs/dbraw/zinc/01/09/92/169010992.db2.gz DIHJAUWTPSBPQC-UHFFFAOYSA-N 0 0 195.218 1.060 50 0 ADAARN Cc1occc1C(=O)N1CCC1 32780940 169011076 /nfs/dbraw/zinc/01/10/76/169011076.db2.gz YDNPXRKSXNKRIH-UHFFFAOYSA-N 0 0 165.192 1.434 50 0 ADAARN Cc1occc1CO 159615 169011086 /nfs/dbraw/zinc/01/10/86/169011086.db2.gz FTYOGLDPNBZSQC-UHFFFAOYSA-N 0 0 112.128 1.080 50 0 in-vitro ADAARN Cc1occc1C(=O)NC1CC1 5532961 169011193 /nfs/dbraw/zinc/01/11/93/169011193.db2.gz RZWILNAYVARORW-UHFFFAOYSA-N 0 0 165.192 1.480 50 0 ADAARN Cc1occc1C=O 4208885 169011237 /nfs/dbraw/zinc/01/12/37/169011237.db2.gz WBFUBNWKSDINIX-UHFFFAOYSA-N 0 0 110.112 1.401 50 0 in-vitro ADAARN CC1OC=CC1=S 100013729 169011526 /nfs/dbraw/zinc/01/15/26/169011526.db2.gz RUYNUXHHUVUINQ-UHFFFAOYSA-N 0 0 114.169 1.877 50 0 endogenous,in-man ADAARN Cc1occc1C(=O)Nc1ccon1 13745828 169012005 /nfs/dbraw/zinc/01/20/05/169012005.db2.gz RCBVHCPGVPKLBA-UHFFFAOYSA-N 0 0 192.174 1.828 50 0 ADAARN Cc1occc1C(=O)NCC1CC1 32909813 169012182 /nfs/dbraw/zinc/01/21/82/169012182.db2.gz HQYVCVJFZBYNRT-UHFFFAOYSA-N 0 0 179.219 1.728 50 0 ADAARN Cc1oncc1Br 34278405 169012452 /nfs/dbraw/zinc/01/24/52/169012452.db2.gz SBDZMDRGAWHCNX-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 ADAARN Cc1onc(OC(F)F)c1N 98095325 169013151 /nfs/dbraw/zinc/01/31/51/169013151.db2.gz TXQVMFQOGRCQCJ-UHFFFAOYSA-N 0 0 164.111 1.167 50 0 in-vitro ADAARN Cc1onc(N)c1Br 2510208 169013387 /nfs/dbraw/zinc/01/33/87/169013387.db2.gz JEZOZNWEHSNXPQ-UHFFFAOYSA-N 0 0 177.001 1.328 50 0 in-vitro ADAARN Cc1oncc1C(=O)NC(C)C 1390160 169013472 /nfs/dbraw/zinc/01/34/72/169013472.db2.gz GHXSQQTYJFWUBP-UHFFFAOYSA-N 0 0 168.196 1.121 50 0 ADAARN Cc1onc(-c2ccncc2)c1CO 58521194 169014020 /nfs/dbraw/zinc/01/40/20/169014020.db2.gz AQLRXBPPMKBVAL-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN Cc1onc(N)c1Cl 22129881 169014031 /nfs/dbraw/zinc/01/40/31/169014031.db2.gz DWVOVXRNQIXUEE-UHFFFAOYSA-N 0 0 132.550 1.219 50 0 in-vitro ADAARN Cc1sccc1C=O 32167387 169014373 /nfs/dbraw/zinc/01/43/73/169014373.db2.gz NSYHYZOBGJOIMD-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 in-vitro ADAARN Cc1sc2ncn(C)c(=O)c2c1C 339641 169014407 /nfs/dbraw/zinc/01/44/07/169014407.db2.gz YKGYNJUZYAUOGT-UHFFFAOYSA-N 0 0 194.259 1.612 50 0 ADAARN Cc1sc2ncnc(N)c2c1C 172369 169014479 /nfs/dbraw/zinc/01/44/79/169014479.db2.gz DJXOGZDFPCBFPP-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 in-vitro ADAARN Cc1sc(N)nc1Br 40448286 169014489 /nfs/dbraw/zinc/01/44/89/169014489.db2.gz KPTFKWPRFDQHJL-UHFFFAOYSA-N 0 0 193.069 1.796 50 0 in-vitro ADAARN Cc1oncc1Cn1ccnc1C 307744556 169014983 /nfs/dbraw/zinc/01/49/83/169014983.db2.gz PDVPNLLXRWPLBN-UHFFFAOYSA-N 0 0 177.207 1.536 50 0 ADAARN Cc1scc(CO)c1C 6857763 169015025 /nfs/dbraw/zinc/01/50/25/169015025.db2.gz LPJCGFQYTJHIFL-UHFFFAOYSA-N 0 0 142.223 1.857 50 0 in-vitro ADAARN Cc1sc(=O)[nH]c1C(C)C 37755197 169015060 /nfs/dbraw/zinc/01/50/60/169015060.db2.gz IMPWMVPCHXZAOL-UHFFFAOYSA-N 0 0 157.238 1.868 50 0 in-vitro ADAARN Cc1sc2nnn(C)c(=O)c2c1C 5009888 169015086 /nfs/dbraw/zinc/01/50/86/169015086.db2.gz ZAWIUEBKPQVFHX-UHFFFAOYSA-N 0 0 195.247 1.007 50 0 ADAARN Cc1sc2[nH]cnc(=O)c2c1C 8826716 169015145 /nfs/dbraw/zinc/01/51/45/169015145.db2.gz QAFMGDDXMIKGEY-UHFFFAOYSA-N 0 0 180.232 1.601 50 0 in-vitro ADAARN Cc1sc(C)c(C=O)c1C=O 334257 169015271 /nfs/dbraw/zinc/01/52/71/169015271.db2.gz JKYJVVJLFDVLGE-UHFFFAOYSA-N 0 0 168.217 1.990 50 0 ADAARN Cc1sc2[nH]c(=O)oc(=O)c2c1C 1857077 169015325 /nfs/dbraw/zinc/01/53/25/169015325.db2.gz GZENPAIGBVRRTH-UHFFFAOYSA-N 0 0 197.215 1.160 50 0 in-vitro ADAARN Cc1scc(C(N)=O)c1C 96345657 169015477 /nfs/dbraw/zinc/01/54/77/169015477.db2.gz FVVNSTZGHZBVTR-UHFFFAOYSA-N 0 0 155.222 1.464 50 0 ADAARN Cc1sccc1C(N)=O 36293715 169015605 /nfs/dbraw/zinc/01/56/05/169015605.db2.gz ZDEWSZZMQVGWCA-UHFFFAOYSA-N 0 0 141.195 1.155 50 0 in-vitro ADAARN Cc1sc(Cl)nc1C=O 95930443 169015611 /nfs/dbraw/zinc/01/56/11/169015611.db2.gz VVDBHPQFMSDLEK-UHFFFAOYSA-N 0 0 161.613 1.917 50 0 ADAARN Cc1sc(N)nc1C1CC1 83053820 169015652 /nfs/dbraw/zinc/01/56/52/169015652.db2.gz XOKZIZHJSZSXFK-UHFFFAOYSA-N 0 0 154.238 1.911 50 0 in-vitro ADAARN Cc1oncc1[C@H](C)O 238444635 169015661 /nfs/dbraw/zinc/01/56/61/169015661.db2.gz QHSPNNPWVCTCSL-BYPYZUCNSA-N 0 0 127.143 1.036 50 0 in-vitro ADAARN Cc1oncc1[C@@H](C)O 238393065 169015685 /nfs/dbraw/zinc/01/56/85/169015685.db2.gz QHSPNNPWVCTCSL-SCSAIBSYSA-N 0 0 127.143 1.036 50 0 in-vitro ADAARN Cc1sc(N)c(C(N)=O)c1C 32153 169015755 /nfs/dbraw/zinc/01/57/55/169015755.db2.gz ZKXSEMXZKAQARN-UHFFFAOYSA-N 0 0 170.237 1.046 50 0 in-vitro ADAARN CC1SC(c2cnccn2)=NC1=O 1385755 169015768 /nfs/dbraw/zinc/01/57/68/169015768.db2.gz MGQLNLNFMWPYRT-UHFFFAOYSA-N 0 0 193.231 1.614 50 0 ADAARN Cc1sc([C@@H](C)[NH3+])nc1C(=O)[O-] 82392295 169015821 /nfs/dbraw/zinc/01/58/21/169015821.db2.gz AHSFRYLJXINNKC-GSVOUGTGSA-N 0 0 186.236 1.169 50 0 ADAARN Cc1sc2[nH]c(N)nc(=O)c2c1C 36222629 169015867 /nfs/dbraw/zinc/01/58/67/169015867.db2.gz KORPXGLOFKSLIB-UHFFFAOYSA-N 0 0 195.247 1.184 50 0 in-vitro ADAARN Cc1sc2[nH]cnc(=NN)c2c1C 121024 169015892 /nfs/dbraw/zinc/01/58/92/169015892.db2.gz CQLQBEQLDPCGHF-UHFFFAOYSA-N 0 0 194.263 1.594 50 0 in-vitro ADAARN Cc1sc([C@H](C)[NH3+])nc1C(=O)[O-] 82392296 169015909 /nfs/dbraw/zinc/01/59/09/169015909.db2.gz AHSFRYLJXINNKC-VKHMYHEASA-N 0 0 186.236 1.169 50 0 ADAARN Cc1sc2[nH]c(=O)nc(N)c2c1C 75598058 169015919 /nfs/dbraw/zinc/01/59/19/169015919.db2.gz PODYAMFFJJQMPM-UHFFFAOYSA-N 0 0 195.247 1.184 50 0 ADAARN Cl/C=C/Cl 17263645 169016052 /nfs/dbraw/zinc/01/60/52/169016052.db2.gz KFUSEUYYWQURPO-OWOJBTEDSA-N 0 0 96.944 1.935 50 0 in-vitro ADAARN Cc1scnc1C=O 20443715 169016085 /nfs/dbraw/zinc/01/60/85/169016085.db2.gz BEVOHAAXXVHNQE-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 ADAARN Cc1sccc1N 82411786 169016546 /nfs/dbraw/zinc/01/65/46/169016546.db2.gz WCSPBFKPKSAUFF-UHFFFAOYSA-N 0 0 113.185 1.639 50 0 in-vitro ADAARN Cl/C=C/CN1CCOCC1 41363586 169016562 /nfs/dbraw/zinc/01/65/62/169016562.db2.gz ZKGAOLQUILWYKQ-OWOJBTEDSA-N 0 0 161.632 1.071 50 0 ADAARN Cc1snnc1-c1csnn1 1416995 169016645 /nfs/dbraw/zinc/01/66/45/169016645.db2.gz ZTWUARLHTZDQBM-UHFFFAOYSA-N 0 0 184.249 1.365 50 0 ADAARN Cc1sncc1C=O 20443682 169016748 /nfs/dbraw/zinc/01/67/48/169016748.db2.gz RXAKIUNMPGWTJK-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 ADAARN Cl/C=C\Cl 8220708 169016853 /nfs/dbraw/zinc/01/68/53/169016853.db2.gz KFUSEUYYWQURPO-UPHRSURJSA-N 0 0 96.944 1.935 50 0 in-vitro ADAARN ClC1=CCOCC1 5104113 169018055 /nfs/dbraw/zinc/01/80/55/169018055.db2.gz FSPRQDJOQDPXKZ-UHFFFAOYSA-N 0 0 118.563 1.529 50 0 ADAARN Clc1ccc(-n2ccnc2)nn1 64998 169021030 /nfs/dbraw/zinc/02/10/30/169021030.db2.gz VAJLJRMHTTUOFQ-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1cc(N2CCCC2)ncn1 15021087 169021124 /nfs/dbraw/zinc/02/11/24/169021124.db2.gz DJVYVHPCLCIYDY-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1cc2n[nH]cc2cn1 72338659 169021146 /nfs/dbraw/zinc/02/11/46/169021146.db2.gz AAJIQIWPVIWCGA-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cc(Cl)ncn1 1670096 169021162 /nfs/dbraw/zinc/02/11/62/169021162.db2.gz XJPZKYIHCLDXST-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cc(OCC2CC2)ncn1 48630983 169021259 /nfs/dbraw/zinc/02/12/59/169021259.db2.gz JNNBMKRJHQQLMC-UHFFFAOYSA-N 0 0 184.626 1.919 50 0 in-vitro ADAARN Clc1cc2ccccn2n1 39201195 169021382 /nfs/dbraw/zinc/02/13/82/169021382.db2.gz FLRVWEZCIVDUPC-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1cc(Cl)n2ncnc2n1 34070492 169021397 /nfs/dbraw/zinc/02/13/97/169021397.db2.gz LQKFTGMXROMIGG-UHFFFAOYSA-N 0 0 189.005 1.431 50 0 ADAARN Clc1cc(NCC2CC2)ncn1 48631177 169021431 /nfs/dbraw/zinc/02/14/31/169021431.db2.gz VPIMWLVERLEMPM-UHFFFAOYSA-N 0 0 183.642 1.952 50 0 in-vitro ADAARN Clc1ccc(-n2cnnn2)cc1 114300 169021462 /nfs/dbraw/zinc/02/14/62/169021462.db2.gz FVXFXVKZUVWQGE-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1c[nH]cn1 4771902 169021523 /nfs/dbraw/zinc/02/15/23/169021523.db2.gz BQRBAXFOPZRMCU-UHFFFAOYSA-N 0 0 102.524 1.063 50 0 in-vitro ADAARN Clc1cc(N2CCCC2)cnn1 19093045 169021544 /nfs/dbraw/zinc/02/15/44/169021544.db2.gz KXLKJVIBUHFIRZ-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1cc(Br)cnn1 83428753 169021563 /nfs/dbraw/zinc/02/15/63/169021563.db2.gz CTLXLNJWIQSHPZ-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1cc(-n2cccn2)ccn1 75772046 169021565 /nfs/dbraw/zinc/02/15/65/169021565.db2.gz SAJGWODCFJIFKE-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 in-vitro ADAARN Clc1cc2nccn2cn1 77054735 169021594 /nfs/dbraw/zinc/02/15/94/169021594.db2.gz KMTAQISQHMXAQG-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1cc(-c2nnco2)ccn1 32628382 169021601 /nfs/dbraw/zinc/02/16/01/169021601.db2.gz IOYOHFAUCKLGDE-UHFFFAOYSA-N 0 0 181.582 1.785 50 0 in-vitro ADAARN Clc1n[nH]c2c1CCCC2 39134168 169021637 /nfs/dbraw/zinc/02/16/37/169021637.db2.gz KJNWEGJBZDQEID-UHFFFAOYSA-N 0 0 156.616 1.942 50 0 ADAARN Clc1cc(NC2CC2)ncn1 15021174 169021655 /nfs/dbraw/zinc/02/16/55/169021655.db2.gz ZFIQMVQXKPRCGZ-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 in-vitro ADAARN Clc1cc(-n2ccnc2)ccn1 68591765 169021706 /nfs/dbraw/zinc/02/17/06/169021706.db2.gz YZPODHNWIOMTGC-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 in-vitro ADAARN Clc1ccc(-n2cccn2)cn1 74942147 169021806 /nfs/dbraw/zinc/02/18/06/169021806.db2.gz LPZPTQLFQBOFMI-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 in-vitro ADAARN Clc1cc2cncnc2cn1 35270006 169021940 /nfs/dbraw/zinc/02/19/40/169021940.db2.gz OGOPAVRSPJYRLS-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1cc2c(nn1)CCC2 50266227 169021969 /nfs/dbraw/zinc/02/19/69/169021969.db2.gz UCOMGQRYTLYYGM-UHFFFAOYSA-N 0 0 154.600 1.619 50 0 ADAARN Clc1cc2c(cn1)CCN2 23550015 169022018 /nfs/dbraw/zinc/02/20/18/169022018.db2.gz WSJKRCBUBLIDBF-UHFFFAOYSA-N 0 0 154.600 1.703 50 0 ADAARN Clc1ccc(-n2cccc2)nn1 2570319 169022066 /nfs/dbraw/zinc/02/20/66/169022066.db2.gz LQIVORYEWIDSDK-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 in-vitro ADAARN Clc1cc2[nH]ccc2nn1 104681199 169022071 /nfs/dbraw/zinc/02/20/71/169022071.db2.gz AOYYPRLPIDRCRW-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cc[nH]n1 33949376 169022141 /nfs/dbraw/zinc/02/21/41/169022141.db2.gz IJPFBRONCJOTTA-UHFFFAOYSA-N 0 0 102.524 1.063 50 0 ADAARN Clc1cc(C2CC2)nc2ncnn12 71009099 169022276 /nfs/dbraw/zinc/02/22/76/169022276.db2.gz XDIYTSVMOHLANV-UHFFFAOYSA-N 0 0 194.625 1.655 50 0 ADAARN Clc1cc(Cn2cccn2)ccn1 52717697 169022304 /nfs/dbraw/zinc/02/23/04/169022304.db2.gz VYZXRWWGVSEWPI-UHFFFAOYSA-N 0 0 193.637 1.980 50 0 in-vitro ADAARN Clc1cc2c[nH]nc2cn1 2547940 169022316 /nfs/dbraw/zinc/02/23/16/169022316.db2.gz CFNYEWNLTYSDMR-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cc(C2CC2)[nH]n1 83141682 169022319 /nfs/dbraw/zinc/02/23/19/169022319.db2.gz OEDCCDLFFDDETO-UHFFFAOYSA-N 0 0 142.589 1.941 50 0 in-vitro ADAARN Clc1cc2c(nn1)CCOC2 54930883 169022383 /nfs/dbraw/zinc/02/23/83/169022383.db2.gz UICWLNDRGTYAHW-UHFFFAOYSA-N 0 0 170.599 1.203 50 0 in-vitro ADAARN Clc1nc[nH]c1Br 4771900 169022397 /nfs/dbraw/zinc/02/23/97/169022397.db2.gz KRHIYYYHTXGSDW-UHFFFAOYSA-N 0 0 181.420 1.826 50 0 ADAARN Clc1c[nH]c2ncncc12 33359058 169022419 /nfs/dbraw/zinc/02/24/19/169022419.db2.gz LRBDMVYIUGZSKX-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cc2cc[nH]c2nn1 71791844 169022430 /nfs/dbraw/zinc/02/24/30/169022430.db2.gz ABZZOKSFQKTLHJ-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cc(-n2cccn2)ncn1 15021119 169022445 /nfs/dbraw/zinc/02/24/45/169022445.db2.gz HDRFFLHBLUPAKE-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1cc(-c2ncon2)ccn1 59270608 169022505 /nfs/dbraw/zinc/02/25/05/169022505.db2.gz CEXOKGILJXKETA-UHFFFAOYSA-N 0 0 181.582 1.785 50 0 in-vitro ADAARN Clc1cc(-n2ccnc2)ncn1 2381628 169022516 /nfs/dbraw/zinc/02/25/16/169022516.db2.gz BOBHIPMYQAROLL-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1ccc(-n2cccn2)nn1 15021117 169022524 /nfs/dbraw/zinc/02/25/24/169022524.db2.gz KAGZGWUUTROZIC-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1cc2nc[nH]c2cn1 36533554 169022539 /nfs/dbraw/zinc/02/25/39/169022539.db2.gz GDXABUJCXZZPBI-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cc2nccnc2cn1 36533556 169022546 /nfs/dbraw/zinc/02/25/46/169022546.db2.gz JZAAFHCCXSMDIE-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1ccc2c(n1)CCOC2 95762484 169022675 /nfs/dbraw/zinc/02/26/75/169022675.db2.gz VMIZASNDJVIUFE-UHFFFAOYSA-N 0 0 169.611 1.808 50 0 ADAARN Clc1ccc(Cn2cccn2)cn1 1385151 169022703 /nfs/dbraw/zinc/02/27/03/169022703.db2.gz ZUVLFPKGXLUIKG-UHFFFAOYSA-N 0 0 193.637 1.980 50 0 ADAARN Clc1ccc2n[nH]cc2n1 2547941 169022750 /nfs/dbraw/zinc/02/27/50/169022750.db2.gz PYZUYYOYVZFJGX-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1ccc2nccn2c1 170151 169022777 /nfs/dbraw/zinc/02/27/77/169022777.db2.gz XQEGYCZJSVFGEE-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1ccc2ncnn2c1 95705269 169022840 /nfs/dbraw/zinc/02/28/40/169022840.db2.gz YNGBPVDOJWIJOK-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccc2n[nH]nc2c1 5425428 169022874 /nfs/dbraw/zinc/02/28/74/169022874.db2.gz PZBQVZFITSVHAW-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ccc2nccn2n1 5117238 169022990 /nfs/dbraw/zinc/02/29/90/169022990.db2.gz MPZDNIJHHXRTIQ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccc(C2OCCO2)cn1 40448989 169023013 /nfs/dbraw/zinc/02/30/13/169023013.db2.gz XTBNVXNLXPGCDL-UHFFFAOYSA-N 0 0 185.610 1.780 50 0 ADAARN Clc1ccc2n[nH]nc2n1 47843783 169023067 /nfs/dbraw/zinc/02/30/67/169023067.db2.gz VWIPQRGRUVTCMF-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 ADAARN Clc1ccc([C@H]2[NH2+]CCO2)cc1 49805881 169023074 /nfs/dbraw/zinc/02/30/74/169023074.db2.gz CCIILNOBNOHYOX-VIFPVBQESA-N 0 0 183.638 1.958 50 0 ADAARN Clc1ccc2nc[nH]c2n1 6557291 169023089 /nfs/dbraw/zinc/02/30/89/169023089.db2.gz UWUBPQVLQOHMKF-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ccc(N2CCCC2)nn1 2563756 169023113 /nfs/dbraw/zinc/02/31/13/169023113.db2.gz NYOJAXJOBBCOEF-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1ccc(Cc2nn[nH]n2)cc1 82869 169023190 /nfs/dbraw/zinc/02/31/90/169023190.db2.gz PNVBWDXECSSTFP-UHFFFAOYSA-N 0 0 194.625 1.444 50 0 in-vitro ADAARN Clc1ccc(Cn2ccnc2)cn1 1385152 169023254 /nfs/dbraw/zinc/02/32/54/169023254.db2.gz SIJYMRYEGFGOJP-UHFFFAOYSA-N 0 0 193.637 1.980 50 0 in-vitro ADAARN Clc1ccc2c(n1)COC2 95831055 169023300 /nfs/dbraw/zinc/02/33/00/169023300.db2.gz HGLLKIPTUBJJAC-UHFFFAOYSA-N 0 0 155.584 1.765 50 0 in-vitro ADAARN Clc1ccc2c[nH]nc2n1 38540592 169023331 /nfs/dbraw/zinc/02/33/31/169023331.db2.gz NWYLBGYCSAJFCB-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ccc([C@H]2C[NH2+]CCN2)cc1 32499139 169023358 /nfs/dbraw/zinc/02/33/58/169023358.db2.gz OTOVNNDSINVUBR-SNVBAGLBSA-N 0 0 196.681 1.574 50 0 in-vitro ADAARN Clc1ccc2nccnc2n1 32299814 169023400 /nfs/dbraw/zinc/02/34/00/169023400.db2.gz WHKACFUJNYOJPD-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ccc2nnc(C3CC3)n2n1 34962803 169023684 /nfs/dbraw/zinc/02/36/84/169023684.db2.gz VJYULOBBCNCMJY-UHFFFAOYSA-N 0 0 194.625 1.655 50 0 in-vitro ADAARN Clc1ccc(Cl)nn1 1685243 169023708 /nfs/dbraw/zinc/02/37/08/169023708.db2.gz GUSWJGOYDXFJSI-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 ADAARN Clc1ccc(NC2CC2)nn1 20545667 169023741 /nfs/dbraw/zinc/02/37/41/169023741.db2.gz ZBFZCCNIZKJPEM-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 in-vitro ADAARN Clc1ccc2nncn2c1 22995851 169023774 /nfs/dbraw/zinc/02/37/74/169023774.db2.gz XPQSFULFENPUOO-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccc2c(n1)NCC2 95218360 169023851 /nfs/dbraw/zinc/02/38/51/169023851.db2.gz KBASFRHXGJCOMZ-UHFFFAOYSA-N 0 0 154.600 1.703 50 0 in-vitro ADAARN Clc1ccc2c(n1)N[C@H]1CCN2C1 95935692 169023878 /nfs/dbraw/zinc/02/38/78/169023878.db2.gz LYFKZCRHQOGULQ-LURJTMIESA-N 0 0 195.653 1.739 50 0 ADAARN Clc1ccc2nnc(Cl)n2n1 1395685 169023890 /nfs/dbraw/zinc/02/38/90/169023890.db2.gz YHVQNULRPMZYEO-UHFFFAOYSA-N 0 0 189.005 1.431 50 0 in-vitro ADAARN Clc1ccc(Cn2cncn2)cn1 1384604 169024012 /nfs/dbraw/zinc/02/40/12/169024012.db2.gz XLIYFSLQBRKSNS-UHFFFAOYSA-N 0 0 194.625 1.375 50 0 in-vitro ADAARN Clc1ccc2c(n1)NCCN2 40448821 169024076 /nfs/dbraw/zinc/02/40/76/169024076.db2.gz CGLFWSRMJVZEGU-UHFFFAOYSA-N 0 0 169.615 1.572 50 0 in-vitro ADAARN Clc1cccc(-n2ccnc2)n1 82461685 169024334 /nfs/dbraw/zinc/02/43/34/169024334.db2.gz FHSWRVADNUDLFR-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 ADAARN Clc1cccc2nonc12 1430622 169024382 /nfs/dbraw/zinc/02/43/82/169024382.db2.gz YLEBWUGKYMZPQQ-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 in-vitro ADAARN Clc1ccccc1CNC1COC1 71792157 169024394 /nfs/dbraw/zinc/02/43/94/169024394.db2.gz MWKLFUTXXQJRKZ-UHFFFAOYSA-N 0 0 197.665 1.828 50 0 ADAARN Clc1ccccc1-c1nn[nH]n1 335259 169024475 /nfs/dbraw/zinc/02/44/75/169024475.db2.gz PSUIIKIEUATWCZ-UHFFFAOYSA-N 0 0 180.598 1.520 50 0 in-vitro ADAARN Clc1cccnc1 404335 169024533 /nfs/dbraw/zinc/02/45/33/169024533.db2.gz PWRBCZZQRRPXAB-UHFFFAOYSA-N 0 0 113.547 1.735 50 0 in-vitro ADAARN Clc1ccnc(-n2ccnc2)n1 19926756 169024718 /nfs/dbraw/zinc/02/47/18/169024718.db2.gz DCQGLKJULMYXAV-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 ADAARN Clc1cccn2ccnc12 95704944 169024804 /nfs/dbraw/zinc/02/48/04/169024804.db2.gz WKYIRKGCPLREEY-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1ccnc(-c2ncccn2)n1 36882199 169024964 /nfs/dbraw/zinc/02/49/64/169024964.db2.gz QRHZETUNAWNYEI-UHFFFAOYSA-N 0 0 192.609 1.587 50 0 ADAARN Clc1cccc2n[nH]nc12 22124655 169025023 /nfs/dbraw/zinc/02/50/23/169025023.db2.gz NGKNMHFWZMHABQ-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cccn2cnnc12 5430545 169025111 /nfs/dbraw/zinc/02/51/11/169025111.db2.gz OOHXKDTZOJELHU-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccnc(Cl)n1 1571020 169025152 /nfs/dbraw/zinc/02/51/52/169025152.db2.gz BTTNYQZNBZNDOR-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1ccn2nccc2n1 2523098 169025156 /nfs/dbraw/zinc/02/51/56/169025156.db2.gz WEPRLWNMBTYGGD-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccn2ccnc2c1 38339253 169025214 /nfs/dbraw/zinc/02/52/14/169025214.db2.gz NGHRUBVFDAKWBC-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1cccc2nncn12 1565409 169025216 /nfs/dbraw/zinc/02/52/16/169025216.db2.gz FBQZXTMUYNKLRF-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccnc(C2=NCCO2)c1 84613394 169025273 /nfs/dbraw/zinc/02/52/73/169025273.db2.gz ZAGMUJWPLBFVMJ-UHFFFAOYSA-N 0 0 182.610 1.512 50 0 ADAARN Clc1ccco1 6093511 169025286 /nfs/dbraw/zinc/02/52/86/169025286.db2.gz YSMYHWBQQONPRD-UHFFFAOYSA-N 0 0 102.520 1.933 50 0 ADAARN Clc1ccn2ccnc2n1 95757764 169025303 /nfs/dbraw/zinc/02/53/03/169025303.db2.gz BDZPCFISBIWXMA-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1cccc2nccn12 51971036 169025327 /nfs/dbraw/zinc/02/53/27/169025327.db2.gz BSDNWDAKIVSEAV-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1ccnc(N2CCCC2)n1 38950130 169025381 /nfs/dbraw/zinc/02/53/81/169025381.db2.gz ZJLJJVGPLBMEPQ-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1ccccn1 404334 169025392 /nfs/dbraw/zinc/02/53/92/169025392.db2.gz OKDGRDCXVWSXDC-UHFFFAOYSA-N 0 0 113.547 1.735 50 0 in-vitro ADAARN Clc1ccn2nccc2c1 75118871 169025483 /nfs/dbraw/zinc/02/54/83/169025483.db2.gz VYVNNYNNKWOZOJ-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 ADAARN Clc1ccnc(NC2CC2)n1 66322947 169025685 /nfs/dbraw/zinc/02/56/85/169025685.db2.gz BFFVMENGWWDLLA-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 in-vitro ADAARN Clc1ccnc(Br)n1 39121246 169025707 /nfs/dbraw/zinc/02/57/07/169025707.db2.gz WMZFUTOHAWIHJN-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1cccnn1 8764173 169025780 /nfs/dbraw/zinc/02/57/80/169025780.db2.gz IBWYHNOFSKJKKY-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1cccc([C@H]2C[NH2+]CCN2)c1 38531753 169025824 /nfs/dbraw/zinc/02/58/24/169025824.db2.gz XRVXSYWJPAAOBC-SNVBAGLBSA-N 0 0 196.681 1.574 50 0 ADAARN Clc1cncc(N2CCCC2)n1 16124292 169025928 /nfs/dbraw/zinc/02/59/28/169025928.db2.gz JWMYNAAPKTUCSM-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 ADAARN Clc1cnc2n[nH]nc2c1 77032035 169025935 /nfs/dbraw/zinc/02/59/35/169025935.db2.gz NXXWBQZFDQGBPK-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 ADAARN Clc1ccnc2nccn12 66055011 169025959 /nfs/dbraw/zinc/02/59/59/169025959.db2.gz XYHBQBIMEMOMTJ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1cnc2[nH]cnc2c1 36243890 169025979 /nfs/dbraw/zinc/02/59/79/169025979.db2.gz ILPMNVPFPXMQAD-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1n[nH]c(C2CC2)n1 61714993 169026006 /nfs/dbraw/zinc/02/60/06/169026006.db2.gz VSIVEKRHRRGFPK-UHFFFAOYSA-N 0 0 143.577 1.336 50 0 in-vitro ADAARN Clc1cncc(-n2cccn2)n1 15021214 169026021 /nfs/dbraw/zinc/02/60/21/169026021.db2.gz WGFZJZXNZJZULL-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1cnc2c(c1)NCCO2 95762239 169026072 /nfs/dbraw/zinc/02/60/72/169026072.db2.gz CAVLKBJYEVZUBD-UHFFFAOYSA-N 0 0 170.599 1.539 50 0 in-vitro ADAARN Clc1cnn2ccccc12 225231443 169026082 /nfs/dbraw/zinc/02/60/82/169026082.db2.gz BFRWBELZDURTKY-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 ADAARN Clc1cncnc1 2513831 169026092 /nfs/dbraw/zinc/02/60/92/169026092.db2.gz ZLNPDTOTEVIMMY-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1ccnc2c1CCN2 204579775 169026161 /nfs/dbraw/zinc/02/61/61/169026161.db2.gz QXXUKYBYUQZGHN-UHFFFAOYSA-N 0 0 154.600 1.703 50 0 in-vitro ADAARN Clc1ccnc2c1CNC2 91366085 169026194 /nfs/dbraw/zinc/02/61/94/169026194.db2.gz WMBKIRYIBIRARZ-UHFFFAOYSA-N 0 0 154.600 1.338 50 0 ADAARN Clc1ccon1 39234727 169026205 /nfs/dbraw/zinc/02/62/05/169026205.db2.gz AJRGDQWFWJDYDP-UHFFFAOYSA-N 0 0 103.508 1.328 50 0 in-vitro ADAARN Clc1cnn2ccnc2c1 95670856 169026207 /nfs/dbraw/zinc/02/62/07/169026207.db2.gz FLCAFSOTMLXPPX-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1cnns1 4090397 169026211 /nfs/dbraw/zinc/02/62/11/169026211.db2.gz HOMSOWZTBJWNHP-UHFFFAOYSA-N 0 0 120.564 1.192 50 0 in-vitro ADAARN Clc1cnc2ncccc2n1 40448749 169026221 /nfs/dbraw/zinc/02/62/21/169026221.db2.gz SZRDXDOFCABQPA-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1cscn1 34078081 169026274 /nfs/dbraw/zinc/02/62/74/169026274.db2.gz DLRXEPREUKUZQO-UHFFFAOYSA-N 0 0 119.576 1.797 50 0 in-vitro ADAARN Clc1cnccn1 2008821 169026287 /nfs/dbraw/zinc/02/62/87/169026287.db2.gz GELVZYOEQVJIRR-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1cnc2c[nH]nc2c1 81991100 169026290 /nfs/dbraw/zinc/02/62/90/169026290.db2.gz CYBCIYFMTVHDNW-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cnc2c(c1)OCCO2 66054354 169026339 /nfs/dbraw/zinc/02/63/39/169026339.db2.gz OBBRXSOOGSZXCS-UHFFFAOYSA-N 0 0 171.583 1.506 50 0 in-vitro ADAARN Clc1ccnc2ccnn12 2523099 169026347 /nfs/dbraw/zinc/02/63/47/169026347.db2.gz YCZQHXPIKQHABJ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1ccnc2nccnc12 84305516 169026350 /nfs/dbraw/zinc/02/63/50/169026350.db2.gz JVLXOXUSFFORHY-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1cn[nH]c1 1049758 169026361 /nfs/dbraw/zinc/02/63/61/169026361.db2.gz BADSZRMNXWLUKO-UHFFFAOYSA-N 0 0 102.524 1.063 50 0 in-vitro ADAARN Clc1cnnc(Cl)c1 34936284 169026402 /nfs/dbraw/zinc/02/64/02/169026402.db2.gz JZSAUQMXKHBZEO-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cncc(NC2CC2)n1 38536909 169026411 /nfs/dbraw/zinc/02/64/11/169026411.db2.gz TYAIEHCRGITGEM-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 in-vitro ADAARN Clc1ccnc2n[nH]nc12 5086570 169026433 /nfs/dbraw/zinc/02/64/33/169026433.db2.gz TUZJXUVABAFXDG-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1cncc2n[nH]cc12 82407195 169026441 /nfs/dbraw/zinc/02/64/41/169026441.db2.gz BUPUIJNFTSIUEM-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cnc(-n2cccc2)nc1 1385048 169026443 /nfs/dbraw/zinc/02/64/43/169026443.db2.gz ZGQKSXDXZDXHQU-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 ADAARN Clc1cnc(Cl)cn1 1581403 169026463 /nfs/dbraw/zinc/02/64/63/169026463.db2.gz JVSDZAGCHKCSGR-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cnc2c(c1)CCN2 98181241 169026467 /nfs/dbraw/zinc/02/64/67/169026467.db2.gz BJOJWDWNAMHDKG-UHFFFAOYSA-N 0 0 154.600 1.703 50 0 ADAARN Clc1ccnc2c1NCCO2 95835825 169026478 /nfs/dbraw/zinc/02/64/78/169026478.db2.gz JHUDRTBDOODNSF-UHFFFAOYSA-N 0 0 170.599 1.539 50 0 in-vitro ADAARN Clc1ccnnc1 40448464 169026487 /nfs/dbraw/zinc/02/64/87/169026487.db2.gz VQRJGGJXFXWQRJ-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1cnc2ncccn12 52507866 169026488 /nfs/dbraw/zinc/02/64/88/169026488.db2.gz PYJDVXIMKJKXAK-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1csc(C2OCCO2)n1 88611562 169026492 /nfs/dbraw/zinc/02/64/92/169026492.db2.gz ZOYSKPSGMACJQL-UHFFFAOYSA-N 0 0 191.639 1.842 50 0 in-vitro ADAARN Clc1cnc(Br)cn1 30678093 169026503 /nfs/dbraw/zinc/02/65/03/169026503.db2.gz UXCPLGLOAZWCKO-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1cnc(NC2CC2)nc1 66322948 169026513 /nfs/dbraw/zinc/02/65/13/169026513.db2.gz GFELEMQCPFAXGH-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 in-vitro ADAARN Clc1cncc(Br)n1 32914877 169026527 /nfs/dbraw/zinc/02/65/27/169026527.db2.gz UZAXEXBMDHIXNU-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1cncnc1Cl 22009763 169026541 /nfs/dbraw/zinc/02/65/41/169026541.db2.gz NHTURKUJYDHMIQ-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1ccncc1 402776 169026557 /nfs/dbraw/zinc/02/65/57/169026557.db2.gz PVMNPAUTCMBOMO-UHFFFAOYSA-N 0 0 113.547 1.735 50 0 ADAARN Clc1ccnc2c1OCCO2 66054196 169026606 /nfs/dbraw/zinc/02/66/06/169026606.db2.gz DEJQDCVTJHJEMP-UHFFFAOYSA-N 0 0 171.583 1.506 50 0 in-vitro ADAARN Clc1cncc(-n2ccnc2)n1 16677894 169026615 /nfs/dbraw/zinc/02/66/15/169026615.db2.gz HHEPEXVSWGTIPS-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1cnc(C2OCCO2)s1 95743121 169026626 /nfs/dbraw/zinc/02/66/26/169026626.db2.gz WUWYXXPBSVMFAU-UHFFFAOYSA-N 0 0 191.639 1.842 50 0 ADAARN Clc1ccnnc1Cl 1699062 169026652 /nfs/dbraw/zinc/02/66/52/169026652.db2.gz JADVVTZXHQUFLS-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1ccncn1 20358090 169026668 /nfs/dbraw/zinc/02/66/68/169026668.db2.gz DBPKMSBWOKAKLA-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1cnc2n[nH]cc2c1 66309404 169026685 /nfs/dbraw/zinc/02/66/85/169026685.db2.gz KTMQQKMLYDWDKL-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cn2ccccc2n1 2650735 169026688 /nfs/dbraw/zinc/02/66/88/169026688.db2.gz XDYIGMLMAVDTCE-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 ADAARN Clc1cnc2nccn2c1 37593667 169026701 /nfs/dbraw/zinc/02/67/01/169026701.db2.gz RFCCGIKVKLWJRA-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1cn2c(n1)CCC2 497776 169026709 /nfs/dbraw/zinc/02/67/09/169026709.db2.gz DIEMOTDSVHBHCR-UHFFFAOYSA-N 0 0 142.589 1.483 50 0 ADAARN Clc1cnsn1 39369560 169026736 /nfs/dbraw/zinc/02/67/36/169026736.db2.gz SIERESLMVMKVCT-UHFFFAOYSA-N 0 0 120.564 1.192 50 0 in-vitro ADAARN Clc1c[nH]cc2ncnc1-2 42750018 169026739 /nfs/dbraw/zinc/02/67/39/169026739.db2.gz LQUJKUXIIDQDTD-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cn2ccnc2cn1 39310808 169026758 /nfs/dbraw/zinc/02/67/58/169026758.db2.gz PTWXEVLXAHFMKK-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1cnc2nccnc2c1 95628494 169026767 /nfs/dbraw/zinc/02/67/67/169026767.db2.gz QWUQOCVKIUJEEA-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ccsn1 39237156 169026794 /nfs/dbraw/zinc/02/67/94/169026794.db2.gz NDSJUDPCTYRQFX-UHFFFAOYSA-N 0 0 119.576 1.797 50 0 ADAARN Clc1cnncc1Cl 39088387 169026811 /nfs/dbraw/zinc/02/68/11/169026811.db2.gz IOSUEOLOSZOHDE-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cnc2ccccn12 59179502 169026833 /nfs/dbraw/zinc/02/68/33/169026833.db2.gz DZHPZIQQEVQDEJ-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Clc1n[nH]c(-c2cccnc2)n1 40162946 169026861 /nfs/dbraw/zinc/02/68/61/169026861.db2.gz DWOKDZBWMQJAGA-UHFFFAOYSA-N 0 0 180.598 1.520 50 0 in-vitro ADAARN Clc1ccnc2c[nH]nc12 34141401 169026867 /nfs/dbraw/zinc/02/68/67/169026867.db2.gz CDQRFKKCBULBSD-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cncc2nccn12 66322882 169026886 /nfs/dbraw/zinc/02/68/86/169026886.db2.gz ORPGZTZXVOKJHD-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1cnc2c[nH]nc2n1 91297148 169026896 /nfs/dbraw/zinc/02/68/96/169026896.db2.gz PGTUKZWBYWVLHW-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 ADAARN Clc1cnc2cc[nH]c2n1 32915142 169026905 /nfs/dbraw/zinc/02/69/05/169026905.db2.gz QWTQGZAUKADLTO-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1cncs1 34493582 169026909 /nfs/dbraw/zinc/02/69/09/169026909.db2.gz YBGBTGGBNZEUJS-UHFFFAOYSA-N 0 0 119.576 1.797 50 0 ADAARN Clc1cnc(Br)nc1 36533248 169026911 /nfs/dbraw/zinc/02/69/11/169026911.db2.gz QZOXTQMVQQUSCA-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1cnc(Cl)nc1 21298678 169026932 /nfs/dbraw/zinc/02/69/32/169026932.db2.gz CEJAHXLRNZJPQH-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cncc(Cl)n1 2141061 169026938 /nfs/dbraw/zinc/02/69/38/169026938.db2.gz LSEAAPGIZCDEEH-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1cnc2[nH]ccc2n1 35270076 169026965 /nfs/dbraw/zinc/02/69/65/169026965.db2.gz RORAIVYFQFAIAF-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1c[nH]nc1C1CC1 36644389 169026992 /nfs/dbraw/zinc/02/69/92/169026992.db2.gz FJQAWEVXDQXJOU-UHFFFAOYSA-N 0 0 142.589 1.941 50 0 in-vitro ADAARN Clc1cncc2c[nH]nc12 87493336 169027004 /nfs/dbraw/zinc/02/70/04/169027004.db2.gz APDMSWSXGSRFCJ-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1ccnc2n[nH]cc12 4771835 169027025 /nfs/dbraw/zinc/02/70/25/169027025.db2.gz AKWQSKVILVJWPC-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ccnc2[nH]cnc12 39285041 169027029 /nfs/dbraw/zinc/02/70/29/169027029.db2.gz HAWCUEYFSQKISQ-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1cnn(C2CC2)c1 41367896 169027031 /nfs/dbraw/zinc/02/70/31/169027031.db2.gz AMCACDYDDKZGEH-UHFFFAOYSA-N 0 0 142.589 1.871 50 0 ADAARN Clc1cnc2cccnc2n1 60139727 169027037 /nfs/dbraw/zinc/02/70/37/169027037.db2.gz WMFHEGZVJNGLLY-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ncnc2ccncc12 26460356 169027135 /nfs/dbraw/zinc/02/71/35/169027135.db2.gz MFUWUCHAQPUKDY-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ncc2c[nH]nc2n1 44682212 169027141 /nfs/dbraw/zinc/02/71/41/169027141.db2.gz CZAPPYRAFCOFOL-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1nccc2nc[nH]c12 6500009 169027164 /nfs/dbraw/zinc/02/71/64/169027164.db2.gz DHJMLXBBZRWBPW-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1ncnc2c1COC2 84227214 169027170 /nfs/dbraw/zinc/02/71/70/169027170.db2.gz NOMDLAMXZUTNNL-UHFFFAOYSA-N 0 0 156.572 1.160 50 0 ADAARN Clc1ncco1 39626189 169027176 /nfs/dbraw/zinc/02/71/76/169027176.db2.gz SSXYKBHZZRYLLY-UHFFFAOYSA-N 0 0 103.508 1.328 50 0 in-vitro ADAARN Clc1ncc2cc[nH]c2n1 4198795 169027206 /nfs/dbraw/zinc/02/72/06/169027206.db2.gz HJOQGBBHVRYTDX-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ncnc2nccnc12 4243460 169027212 /nfs/dbraw/zinc/02/72/12/169027212.db2.gz RPTAZGNUCCXMMY-UHFFFAOYSA-N 0 0 166.571 1.073 50 0 ADAARN Clc1ncccc1C1OCCO1 169053172 169027219 /nfs/dbraw/zinc/02/72/19/169027219.db2.gz XYWMFXWEWANASB-UHFFFAOYSA-N 0 0 185.610 1.780 50 0 ADAARN Clc1nccc(NCC2CC2)n1 38579671 169027224 /nfs/dbraw/zinc/02/72/24/169027224.db2.gz KPUULAQIYDLBOP-UHFFFAOYSA-N 0 0 183.642 1.952 50 0 ADAARN Clc1nccn2nccc12 95762196 169027237 /nfs/dbraw/zinc/02/72/37/169027237.db2.gz UPAOWFRREBXVDZ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1nsnc1Cl 4529131 169027245 /nfs/dbraw/zinc/02/72/45/169027245.db2.gz YNZQOVYRCBAMEU-UHFFFAOYSA-N 0 0 155.009 1.845 50 0 in-vitro ADAARN Clc1ncncc1Br 37594119 169027258 /nfs/dbraw/zinc/02/72/58/169027258.db2.gz WTVLUSWQWGHYIS-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1ncc2c(n1)NCC2 82406493 169027266 /nfs/dbraw/zinc/02/72/66/169027266.db2.gz GVCUTNLVLAXTBX-UHFFFAOYSA-N 0 0 155.588 1.098 50 0 ADAARN Clc1nccc2nccn12 64033826 169027279 /nfs/dbraw/zinc/02/72/79/169027279.db2.gz OJBUAPPCTMEOSX-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1noc(-c2ccoc2)n1 95347825 169027301 /nfs/dbraw/zinc/02/73/01/169027301.db2.gz WVAKANGZESXILV-UHFFFAOYSA-N 0 0 170.555 1.983 50 0 in-vitro ADAARN Clc1ncc2c(n1)CCC2 84226954 169027320 /nfs/dbraw/zinc/02/73/20/169027320.db2.gz YRPKTWHLIYZWGY-UHFFFAOYSA-N 0 0 154.600 1.619 50 0 ADAARN Clc1nccc2c1OCCN2 91692853 169027328 /nfs/dbraw/zinc/02/73/28/169027328.db2.gz RDQGIMGORJDQCL-UHFFFAOYSA-N 0 0 170.599 1.539 50 0 ADAARN Clc1nccnc1NC1CC1 43537551 169027359 /nfs/dbraw/zinc/02/73/59/169027359.db2.gz OQAMOVAJVHYIDG-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 ADAARN Clc1nnc2ccccn12 1695123 169027363 /nfs/dbraw/zinc/02/73/63/169027363.db2.gz NTMZRYSIBSLHLD-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1nncc2ccoc12 57218573 169027417 /nfs/dbraw/zinc/02/74/17/169027417.db2.gz JIPBNRYEWOMJQQ-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 in-vitro ADAARN Clc1ncccn1 1676249 169027424 /nfs/dbraw/zinc/02/74/24/169027424.db2.gz UNCQVRBWJWWJBF-UHFFFAOYSA-N 0 0 114.535 1.130 50 0 in-vitro ADAARN Clc1ncnc2c1CCC2 39595028 169027434 /nfs/dbraw/zinc/02/74/34/169027434.db2.gz QFBRTAZCGKXPJK-UHFFFAOYSA-N 0 0 154.600 1.619 50 0 in-vitro ADAARN Clc1nccn2cccc12 34623417 169027442 /nfs/dbraw/zinc/02/74/42/169027442.db2.gz UECDOWHLPZJHSY-UHFFFAOYSA-N 0 0 152.584 1.988 50 0 in-vitro ADAARN Cn1nc2c3ccccc3[nH]cc-2c1=O 26507530 169027446 /nfs/dbraw/zinc/02/74/46/169027446.db2.gz DIEDJOUFCXFCTC-UHFFFAOYSA-N 0 0 199.213 1.415 50 0 ADAARN Clc1ncccc1-c1ncon1 59270605 169027468 /nfs/dbraw/zinc/02/74/68/169027468.db2.gz LGBBGSVXHBJPCA-UHFFFAOYSA-N 0 0 181.582 1.785 50 0 in-vitro ADAARN Clc1ncnc2cc[nH]c12 33844362 169027478 /nfs/dbraw/zinc/02/74/78/169027478.db2.gz ZGJDDWOXVGDTSP-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ncnc2[nH]cnc12 4807217 169027536 /nfs/dbraw/zinc/02/75/36/169027536.db2.gz ZKBQDFAWXLTYKS-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1ncc[nH]1 2577855 169027558 /nfs/dbraw/zinc/02/75/58/169027558.db2.gz OCVXSFKKWXMYPF-UHFFFAOYSA-N 0 0 102.524 1.063 50 0 in-vitro ADAARN Clc1ncc2c(n1)CCOC2 84226961 169027585 /nfs/dbraw/zinc/02/75/85/169027585.db2.gz FPVPWVMJFMWDIQ-UHFFFAOYSA-N 0 0 170.599 1.203 50 0 ADAARN Clc1ncc2cccnc2n1 85221013 169027587 /nfs/dbraw/zinc/02/75/87/169027587.db2.gz HDIKBNMPLHFNKZ-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ncc2[nH]ccc2n1 40448747 169027603 /nfs/dbraw/zinc/02/76/03/169027603.db2.gz LWPPASWKWXDDFK-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ncnc2ccoc12 63772290 169027639 /nfs/dbraw/zinc/02/76/39/169027639.db2.gz OVOINUKCVYVMEF-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 in-vitro ADAARN Clc1ncnc2sncc12 82400262 169027646 /nfs/dbraw/zinc/02/76/46/169027646.db2.gz LGMHDRDXGUTFBQ-UHFFFAOYSA-N 0 0 171.612 1.740 50 0 in-vitro ADAARN Clc1nnnn1-c1ccccc1 119519 169027654 /nfs/dbraw/zinc/02/76/54/169027654.db2.gz DHELIGKVOGTMGF-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 ADAARN Clc1nc2nonc2nc1Cl 1234989 169027661 /nfs/dbraw/zinc/02/76/61/169027661.db2.gz VCQNGLLLIXRNIO-UHFFFAOYSA-N 0 0 190.977 1.320 50 0 ADAARN Clc1nccc(-c2cn[nH]c2)n1 36377915 169027664 /nfs/dbraw/zinc/02/76/64/169027664.db2.gz ZOVWDSGUKDHRBV-UHFFFAOYSA-N 0 0 180.598 1.520 50 0 ADAARN Clc1nccn2cncc12 65240158 169027680 /nfs/dbraw/zinc/02/76/80/169027680.db2.gz AFQLYSHHYYOVDJ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Cn1/c(=N\N)sc2ccccc21 13542414 169027722 /nfs/dbraw/zinc/02/77/22/169027722.db2.gz PHOLIFLKGONSGY-CSKARUKUSA-N 0 0 179.248 1.014 50 0 in-vitro ADAARN Clc1nccc2n[nH]nc12 1723931 169027727 /nfs/dbraw/zinc/02/77/27/169027727.db2.gz RUTXJCPJDJUCDS-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1nccnc1Br 95829903 169027737 /nfs/dbraw/zinc/02/77/37/169027737.db2.gz OTZUKTGQTUYRCH-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 ADAARN Clc1nc2cccnc2[nH]1 34331901 169027794 /nfs/dbraw/zinc/02/77/94/169027794.db2.gz SIRRAQQGGCNHQB-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1ncc2nc[nH]c2n1 12493259 169027815 /nfs/dbraw/zinc/02/78/15/169027815.db2.gz JBMBVWROWJGFMG-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1nccc2c[nH]nc12 39262012 169027855 /nfs/dbraw/zinc/02/78/55/169027855.db2.gz LGYXPMDWRGMZCV-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ncc2cccn2n1 95743452 169027859 /nfs/dbraw/zinc/02/78/59/169027859.db2.gz XEBYYANMFBLKFL-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN Clc1ncnc(-c2ccncc2)n1 20358095 169027868 /nfs/dbraw/zinc/02/78/68/169027868.db2.gz KVSOWFUYVWTDQL-UHFFFAOYSA-N 0 0 192.609 1.587 50 0 ADAARN Clc1noc(C2CC2)n1 76819489 169027877 /nfs/dbraw/zinc/02/78/77/169027877.db2.gz CROPSQMCIJGGOL-UHFFFAOYSA-N 0 0 144.561 1.600 50 0 in-vitro ADAARN Clc1ncc2nccnc2n1 19770066 169027906 /nfs/dbraw/zinc/02/79/06/169027906.db2.gz JISQBJRFTCXDEO-UHFFFAOYSA-N 0 0 166.571 1.073 50 0 ADAARN Clc1nccc2c1NCCO2 85224267 169027909 /nfs/dbraw/zinc/02/79/09/169027909.db2.gz GOTGHJHYANOPEJ-UHFFFAOYSA-N 0 0 170.599 1.539 50 0 in-vitro ADAARN Clc1ncnc2scnc12 1627200 169027915 /nfs/dbraw/zinc/02/79/15/169027915.db2.gz HGYFXAHDBRHZGF-UHFFFAOYSA-N 0 0 171.612 1.740 50 0 in-vitro ADAARN Clc1nsnc1N1CCCC1 2395486 169027930 /nfs/dbraw/zinc/02/79/30/169027930.db2.gz LQKNJGKYVMMIPY-UHFFFAOYSA-N 0 0 189.671 1.792 50 0 ADAARN Clc1ncnc2occc12 35269729 169027933 /nfs/dbraw/zinc/02/79/33/169027933.db2.gz RXNNSCCBHMRHIX-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 in-vitro ADAARN Clc1nccc(Br)n1 39121247 169027952 /nfs/dbraw/zinc/02/79/52/169027952.db2.gz FBEBVAQOMVWORE-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1nncn1-c1ccccc1 32627464 169027967 /nfs/dbraw/zinc/02/79/67/169027967.db2.gz MCAKFKUQZIHWAV-UHFFFAOYSA-N 0 0 179.610 1.921 50 0 in-vitro ADAARN Clc1nccc(NC2CC2)n1 32914846 169027995 /nfs/dbraw/zinc/02/79/95/169027995.db2.gz GMKDIJOOBWRXFY-UHFFFAOYSA-N 0 0 169.615 1.704 50 0 ADAARN Clc1nccn2c(C3CC3)nnc12 70616302 169028002 /nfs/dbraw/zinc/02/80/02/169028002.db2.gz NZCRFSFETSJITG-UHFFFAOYSA-N 0 0 194.625 1.655 50 0 in-vitro ADAARN Clc1ncnc2c1ncn2C1CC1 1690394 169028007 /nfs/dbraw/zinc/02/80/07/169028007.db2.gz PSQPMAOEUNCGBD-UHFFFAOYSA-N 0 0 194.625 1.815 50 0 in-vitro ADAARN Clc1nccc(N2CCCC2)n1 15021263 169028026 /nfs/dbraw/zinc/02/80/26/169028026.db2.gz OSBZWNGXKCNMHM-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1ncnc2c1COCC2 95762473 169028036 /nfs/dbraw/zinc/02/80/36/169028036.db2.gz ACUGWSSBFUSLCK-UHFFFAOYSA-N 0 0 170.599 1.203 50 0 in-vitro ADAARN Clc1nnc(Cl)c(Cl)n1 22005360 169028041 /nfs/dbraw/zinc/02/80/41/169028041.db2.gz YHKUFWFVZIIVDL-UHFFFAOYSA-N 0 0 184.413 1.832 50 0 ADAARN Clc1ncnc2ncccc12 20282022 169028071 /nfs/dbraw/zinc/02/80/71/169028071.db2.gz HJBCFHXEOPQFGF-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1ncnc2[nH]ccc12 6119142 169028074 /nfs/dbraw/zinc/02/80/74/169028074.db2.gz BPTCCCTWWAUJRK-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN Clc1ncc2c(n1)COC2 84227055 169028081 /nfs/dbraw/zinc/02/80/81/169028081.db2.gz PEIRGRYXPYEGEX-UHFFFAOYSA-N 0 0 156.572 1.160 50 0 ADAARN Clc1ncnc2c[nH]nc12 77032043 169028082 /nfs/dbraw/zinc/02/80/82/169028082.db2.gz HHENWMDMGFNJEO-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1nccc2c1CCN2 35269985 169028106 /nfs/dbraw/zinc/02/81/06/169028106.db2.gz HGYZMIFKJIVTLJ-UHFFFAOYSA-N 0 0 154.600 1.703 50 0 in-vitro ADAARN Clc1ncc2n[nH]cc2n1 79066960 169028124 /nfs/dbraw/zinc/02/81/24/169028124.db2.gz MRTKTXTWOUDUTL-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1ncnc2cccnc12 35270021 169028151 /nfs/dbraw/zinc/02/81/51/169028151.db2.gz PVTHTRIHQGKZNE-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1ncnc(-c2cccnc2)n1 20358096 169028169 /nfs/dbraw/zinc/02/81/69/169028169.db2.gz ICCJPZWJQCTSHD-UHFFFAOYSA-N 0 0 192.609 1.587 50 0 ADAARN Clc1nsc(Cl)n1 4254807 169028173 /nfs/dbraw/zinc/02/81/73/169028173.db2.gz CEUHPOVLEQUFCC-UHFFFAOYSA-N 0 0 155.009 1.845 50 0 in-vitro ADAARN Clc1ncnc(Cl)n1 12650759 169028183 /nfs/dbraw/zinc/02/81/83/169028183.db2.gz OMRXVBREYFZQHU-UHFFFAOYSA-N 0 0 149.968 1.178 50 0 in-vitro ADAARN Clc1nncc2cnccc12 31441073 169028206 /nfs/dbraw/zinc/02/82/06/169028206.db2.gz VSDYJUAGXAHWBC-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1nnc2ccccc2n1 39476599 169028216 /nfs/dbraw/zinc/02/82/16/169028216.db2.gz GGZDOSFUDVOCBS-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1nc2ncccc2o1 77054732 169028229 /nfs/dbraw/zinc/02/82/29/169028229.db2.gz UCXLYNLRJWXAIR-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 in-vitro ADAARN Clc1nccc2nccnc12 15042926 169028241 /nfs/dbraw/zinc/02/82/41/169028241.db2.gz NUBUQZAPGNANJA-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1ncnc2n[nH]cc12 3865628 169028243 /nfs/dbraw/zinc/02/82/43/169028243.db2.gz YMXQUFUYCADCFL-UHFFFAOYSA-N 0 0 154.560 1.006 50 0 in-vitro ADAARN Clc1ncc2ncccc2n1 95708153 169028257 /nfs/dbraw/zinc/02/82/57/169028257.db2.gz LEIGIRAWJADGAI-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ncc2ncsc2n1 32210366 169028259 /nfs/dbraw/zinc/02/82/59/169028259.db2.gz UDIYJWYHTBBBAC-UHFFFAOYSA-N 0 0 171.612 1.740 50 0 in-vitro ADAARN Clc1ncc(Br)cn1 1529074 169028269 /nfs/dbraw/zinc/02/82/69/169028269.db2.gz XPGIBDJXEVAVTO-UHFFFAOYSA-N 0 0 193.431 1.893 50 0 in-vitro ADAARN Clc1nccn2ccnc12 21303877 169028305 /nfs/dbraw/zinc/02/83/05/169028305.db2.gz PREWHWRWNMLCNH-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Cln1nnc2ccccc21 1731575 169028308 /nfs/dbraw/zinc/02/83/08/169028308.db2.gz INOGLHRUEYDAHX-UHFFFAOYSA-N 0 0 153.572 1.433 50 0 in-vitro ADAARN Clc1ncnc2cnccc12 35269982 169028309 /nfs/dbraw/zinc/02/83/09/169028309.db2.gz UKTHPAHJCQLABU-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 in-vitro ADAARN Clc1ncc(OCC2CC2)cn1 91301624 169028330 /nfs/dbraw/zinc/02/83/30/169028330.db2.gz ILLJCQSVKGFRHZ-UHFFFAOYSA-N 0 0 184.626 1.919 50 0 ADAARN Clc1ncnn2cccc12 44136790 169028332 /nfs/dbraw/zinc/02/83/32/169028332.db2.gz ONTLBVKRDUFQFP-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN Clc1nc[nH]c1Cl 1728337 169028349 /nfs/dbraw/zinc/02/83/49/169028349.db2.gz QAJJXHRQPLATMK-UHFFFAOYSA-N 0 0 136.969 1.717 50 0 in-vitro ADAARN Clc1n[nH]c(Cl)c2ncnc1-2 4760945 169028364 /nfs/dbraw/zinc/02/83/64/169028364.db2.gz KDFRQLMTRRFLKG-UHFFFAOYSA-N 0 0 189.005 1.660 50 0 ADAARN Clc1nccc(-n2cccn2)n1 51850436 169028388 /nfs/dbraw/zinc/02/83/88/169028388.db2.gz HLVDAOQURQRINX-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 in-vitro ADAARN Clc1nccnc1N1CCCC1 43537491 169028405 /nfs/dbraw/zinc/02/84/05/169028405.db2.gz YNPNSGOWGHKGGA-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 in-vitro ADAARN Clc1ncc2ccncc2n1 95707203 169028410 /nfs/dbraw/zinc/02/84/10/169028410.db2.gz XNXIKSZFEGISMW-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1ncnc2c1CCN2 35269948 169028411 /nfs/dbraw/zinc/02/84/11/169028411.db2.gz LJXVPXRXXVHTBP-UHFFFAOYSA-N 0 0 155.588 1.098 50 0 in-vitro ADAARN Clc1nncc2cccnc12 31456307 169028434 /nfs/dbraw/zinc/02/84/34/169028434.db2.gz KIEMDHJPRIFLDJ-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Clc1nnc2n1CCCC2 82405788 169028444 /nfs/dbraw/zinc/02/84/44/169028444.db2.gz OFTYXETUCVASIR-UHFFFAOYSA-N 0 0 157.604 1.268 50 0 ADAARN Clc1nccc(-c2cnccn2)n1 85789261 169028452 /nfs/dbraw/zinc/02/84/52/169028452.db2.gz PVARYLMBXBMCKC-UHFFFAOYSA-N 0 0 192.609 1.587 50 0 ADAARN Clc1nccc2n[nH]cc12 67172987 169028454 /nfs/dbraw/zinc/02/84/54/169028454.db2.gz FUXZQGSDRGDYGX-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN Clc1nccc2ncncc12 73738991 169028463 /nfs/dbraw/zinc/02/84/63/169028463.db2.gz OTHUFSVOMPTEOK-UHFFFAOYSA-N 0 0 165.583 1.678 50 0 ADAARN Cn1/c(=N/N)sc2ccccc21 4501407 169028467 /nfs/dbraw/zinc/02/84/67/169028467.db2.gz PHOLIFLKGONSGY-NTMALXAHSA-N 0 0 179.248 1.014 50 0 in-vitro ADAARN Clc1nccnc1Cl 2168474 169028485 /nfs/dbraw/zinc/02/84/85/169028485.db2.gz MLCNOCRGSBCAGH-UHFFFAOYSA-N 0 0 148.980 1.783 50 0 in-vitro ADAARN Clc1ncns1 32211965 169028500 /nfs/dbraw/zinc/02/85/00/169028500.db2.gz RZKVGQCJNANFDR-UHFFFAOYSA-N 0 0 120.564 1.192 50 0 in-vitro ADAARN Clc1ncnc2nc3n(c12)CCC3 12360715 169028504 /nfs/dbraw/zinc/02/85/04/169028504.db2.gz YTWWBDHWKHZERR-UHFFFAOYSA-N 0 0 194.625 1.426 50 0 ADAARN Clc1ncn(Cc2ccccc2)n1 61714986 169028512 /nfs/dbraw/zinc/02/85/12/169028512.db2.gz GGINEKFYXREGME-UHFFFAOYSA-N 0 0 193.637 1.980 50 0 ADAARN Clc1nccn2nc3c(c12)CCC3 95883415 169028525 /nfs/dbraw/zinc/02/85/25/169028525.db2.gz FHANPTLUQALOHY-UHFFFAOYSA-N 0 0 193.637 1.871 50 0 ADAARN Clc1nccnc1CNC1CC1 66322946 169028531 /nfs/dbraw/zinc/02/85/31/169028531.db2.gz DQPLYIDVSXGUFJ-UHFFFAOYSA-N 0 0 183.642 1.382 50 0 ADAARN Clc1nccs1 1676248 169028549 /nfs/dbraw/zinc/02/85/49/169028549.db2.gz KLEYVGWAORGTIT-UHFFFAOYSA-N 0 0 119.576 1.797 50 0 in-vitro ADAARN Clc1nccc(-n2ccnc2)n1 19926738 169028555 /nfs/dbraw/zinc/02/85/55/169028555.db2.gz AJNAMVHKXSFJFJ-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 ADAARN Clc1nncs1 39348794 169028561 /nfs/dbraw/zinc/02/85/61/169028561.db2.gz UHOKROAAKKMQQX-UHFFFAOYSA-N 0 0 120.564 1.192 50 0 in-vitro ADAARN Clc1ncc2nc(Cl)[nH]c2n1 4715273 169028570 /nfs/dbraw/zinc/02/85/70/169028570.db2.gz XDLJIIILKATPAQ-UHFFFAOYSA-N 0 0 189.005 1.660 50 0 ADAARN Cn1c(=N)sc2cccc(F)c21 100318414 169028707 /nfs/dbraw/zinc/02/87/07/169028707.db2.gz PMTYWYDJFFAHJA-UHFFFAOYSA-N 0 0 182.223 1.858 50 0 ADAARN Cn1c(=O)oc2ccc(Cl)cc21 1615404 169028751 /nfs/dbraw/zinc/02/87/51/169028751.db2.gz VORWOQGVKPXSCM-UHFFFAOYSA-N 0 0 183.594 1.785 50 0 ADAARN Cn1c(=N)sc2ccccc21 3885431 169028769 /nfs/dbraw/zinc/02/87/69/169028769.db2.gz VYFQTZSQRZCAGR-UHFFFAOYSA-N 0 0 164.233 1.719 50 0 in-vitro ADAARN Cn1c(=O)c(CO)cc2ccccc21 3882773 169028776 /nfs/dbraw/zinc/02/87/76/169028776.db2.gz RZVICXIGFUNOSW-UHFFFAOYSA-N 0 0 189.214 1.031 50 0 biogenic,in-vitro ADAARN Cn1c(=O)ccc2cc(O)ccc21 39296039 169028882 /nfs/dbraw/zinc/02/88/82/169028882.db2.gz NOIQPNXLNANOPX-UHFFFAOYSA-N 0 0 175.187 1.244 50 0 ADAARN Cn1c(=O)ccn1-c1ccccc1 4947579 169029029 /nfs/dbraw/zinc/02/90/29/169029029.db2.gz XWBMYFJPIPROKI-UHFFFAOYSA-N 0 0 174.203 1.176 50 0 ADAARN Cn1c(=O)ccc2ccccc21 336851 169029126 /nfs/dbraw/zinc/02/91/26/169029126.db2.gz QYEMNJMSULGQRD-UHFFFAOYSA-N 0 0 159.188 1.539 50 0 in-vivo ADAARN Cn1c(=O)cc(C=O)c2ccccc21 1235083 169029385 /nfs/dbraw/zinc/02/93/85/169029385.db2.gz HMNIMRLJXGFNQG-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 in-vitro ADAARN Cn1c(=O)[nH]c2cc(Cl)ccc21 34213483 169029659 /nfs/dbraw/zinc/02/96/59/169029659.db2.gz ZABAVTWKCRNJIG-UHFFFAOYSA-N 0 0 182.610 1.520 50 0 ADAARN Cn1c(=N)sc2cc(F)ccc21 5902593 169029664 /nfs/dbraw/zinc/02/96/64/169029664.db2.gz UQYULENSGICZFQ-UHFFFAOYSA-N 0 0 182.223 1.858 50 0 ADAARN Cn1c(=NN=O)n(C)c2ccccc21 4794124 169029746 /nfs/dbraw/zinc/02/97/46/169029746.db2.gz GZYYZRYGSQBSJO-UHFFFAOYSA-N 0 0 190.206 1.099 50 0 ADAARN Cn1c(=O)n(C)c2cc(Cl)ccc21 249127 169029810 /nfs/dbraw/zinc/02/98/10/169029810.db2.gz FCYDPVMOBHGVPW-UHFFFAOYSA-N 0 0 196.637 1.530 50 0 ADAARN Cn1c(=O)ccc2c(N)cccc21 40538041 169029818 /nfs/dbraw/zinc/02/98/18/169029818.db2.gz XUNJKWXYQMKWHJ-UHFFFAOYSA-N 0 0 174.203 1.121 50 0 in-vitro ADAARN Cn1c(=NN)sc2ccccc21 252581845 169030008 /nfs/dbraw/zinc/03/00/08/169030008.db2.gz PHOLIFLKGONSGY-UHFFFAOYSA-N 0 0 179.248 1.014 50 0 ADAARN Cn1c(=O)c(Cl)nc2ccccc21 1382194 169030012 /nfs/dbraw/zinc/03/00/12/169030012.db2.gz AVOGNDGKQXBUOJ-UHFFFAOYSA-N 0 0 194.621 1.587 50 0 ADAARN Cn1c(-c2ccccc2)c[nH]c1=O 34120281 169030055 /nfs/dbraw/zinc/03/00/55/169030055.db2.gz ZNQYIJSZNTVZTF-UHFFFAOYSA-N 0 0 174.203 1.380 50 0 in-vitro ADAARN Cn1c(=O)n2c3c(cccc31)CCC2 32008039 169030071 /nfs/dbraw/zinc/03/00/71/169030071.db2.gz ZRFUWXGVWGONGR-UHFFFAOYSA-N 0 0 188.230 1.286 50 0 ADAARN Cn1c(=O)c(C=O)cc2ccccc21 3882760 169030075 /nfs/dbraw/zinc/03/00/75/169030075.db2.gz AWJCCKYFFMSHCJ-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 biogenic,in-vitro ADAARN Cn1c(-c2ccccn2)cccc1=O 95829478 169030180 /nfs/dbraw/zinc/03/01/80/169030180.db2.gz IXPQFGHJFIWQLE-UHFFFAOYSA-N 0 0 186.214 1.447 50 0 in-vitro ADAARN Cn1c(=O)[nH]c2ccc(F)cc21 45238484 169030190 /nfs/dbraw/zinc/03/01/90/169030190.db2.gz UUVUHCAHXNGVLI-UHFFFAOYSA-N 0 0 166.155 1.006 50 0 in-vitro ADAARN Cn1c(=S)[nH]c2cc(N)ccc21 75952301 169030450 /nfs/dbraw/zinc/03/04/50/169030450.db2.gz SSDHXMYURHPRJS-UHFFFAOYSA-N 0 0 179.248 1.818 50 0 ADAARN Cn1c(=O)oc2ccccc21 407636 169030609 /nfs/dbraw/zinc/03/06/09/169030609.db2.gz QRMRRLXXFHXMBC-UHFFFAOYSA-N 0 0 149.149 1.132 50 0 biogenic,in-vitro ADAARN Cn1c(Br)cccc1=O 330891 169030668 /nfs/dbraw/zinc/03/06/68/169030668.db2.gz PUHNNXVBAOPJPW-UHFFFAOYSA-N 0 0 188.024 1.148 50 0 in-vitro ADAARN Cn1c(Br)ccc1C=O 38251537 169030725 /nfs/dbraw/zinc/03/07/25/169030725.db2.gz LBKFOHZUSINQRU-UHFFFAOYSA-N 0 0 188.024 1.600 50 0 in-vitro ADAARN Cn1c(C=O)cc2ccccc21 1691992 169030728 /nfs/dbraw/zinc/03/07/28/169030728.db2.gz IBNGPIOSWCMJGG-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 in-vitro ADAARN Cn1c(C2CC2)nc2cnccc21 71373288 169030730 /nfs/dbraw/zinc/03/07/30/169030730.db2.gz AXECCQUPXBTGAO-UHFFFAOYSA-N 0 0 173.219 1.846 50 0 ADAARN Cn1c(C=O)nc2cc(F)c(F)cc21 72233288 169030763 /nfs/dbraw/zinc/03/07/63/169030763.db2.gz WXUABYQABLFAEC-UHFFFAOYSA-N 0 0 196.156 1.664 50 0 ADAARN Cn1c(C=O)ccc1-c1ccccn1 76631371 169030782 /nfs/dbraw/zinc/03/07/82/169030782.db2.gz STHGAGCGFMNUMN-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN Cn1c(C=O)cc2cccnc21 82405339 169030798 /nfs/dbraw/zinc/03/07/98/169030798.db2.gz YRFPWXFKMTZSKS-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 ADAARN Cn1c(C=O)cnc1-c1ccccc1 38996254 169030951 /nfs/dbraw/zinc/03/09/51/169030951.db2.gz MTBHIZCUPAVJLC-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN Cn1c(C=O)nc2c1CCCC2 75844220 169030980 /nfs/dbraw/zinc/03/09/80/169030980.db2.gz QNJGGBCYTQGESG-UHFFFAOYSA-N 0 0 164.208 1.111 50 0 ADAARN Cn1c(=S)[nH][nH]c1=S 5783563 169030996 /nfs/dbraw/zinc/03/09/96/169030996.db2.gz KNCMHNISYLPZBZ-UHFFFAOYSA-N 0 0 147.228 1.140 50 0 in-vitro ADAARN Cn1c(=O)sc2ccccc21 336618 169031046 /nfs/dbraw/zinc/03/10/46/169031046.db2.gz LSMMRJUHLKJNLR-UHFFFAOYSA-N 0 0 165.217 1.600 50 0 in-vitro ADAARN Cn1c(=S)[nH]c2cccnc21 4418077 169031211 /nfs/dbraw/zinc/03/12/11/169031211.db2.gz XDRROGHZOCQQIB-UHFFFAOYSA-N 0 0 165.221 1.631 50 0 ADAARN Cn1c(=S)sc(=S)n1C 3131323 169031315 /nfs/dbraw/zinc/03/13/15/169031315.db2.gz JRAGPVKMVUMNAR-UHFFFAOYSA-N 0 0 178.307 1.884 50 0 ADAARN Cn1c(=S)sc2c(=O)[nH]cnc21 1438335 169031354 /nfs/dbraw/zinc/03/13/54/169031354.db2.gz CXKWJLMLQWBLAB-UHFFFAOYSA-N 0 0 199.260 1.053 50 0 ADAARN Cn1c(=S)[nH]c(=O)c2ccccc21 5286067 169031520 /nfs/dbraw/zinc/03/15/20/169031520.db2.gz QYRHSCKVNACOHK-UHFFFAOYSA-N 0 0 192.243 1.596 50 0 ADAARN Cn1c(=O)sc2cc(C=O)ccc21 36404713 169031592 /nfs/dbraw/zinc/03/15/92/169031592.db2.gz LYNTYPVVJROQNF-UHFFFAOYSA-N 0 0 193.227 1.413 50 0 in-vitro ADAARN Cn1c(C=O)cc2ncnc(Cl)c21 95742890 169031603 /nfs/dbraw/zinc/03/16/03/169031603.db2.gz WULIZEOAYMSIHS-UHFFFAOYSA-N 0 0 195.609 1.434 50 0 ADAARN Cn1c(C(N)=O)cc2ccccc21 337721 169031648 /nfs/dbraw/zinc/03/16/48/169031648.db2.gz CYDRRUIHHLXFKW-UHFFFAOYSA-N 0 0 174.203 1.277 50 0 ADAARN Cn1c(C=O)nc2ccccc21 233872 169031660 /nfs/dbraw/zinc/03/16/60/169031660.db2.gz SIRPHJCQZYVEES-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1c(C(C)(C)C)n[nH]c1=S 140076 169031773 /nfs/dbraw/zinc/03/17/73/169031773.db2.gz YATMLIUVWDNANG-UHFFFAOYSA-N 0 0 171.269 1.775 50 0 ADAARN Cn1c(C2CC2)n[nH]c1=S 17957869 169031784 /nfs/dbraw/zinc/03/17/84/169031784.db2.gz GJFFNHYCAAALIV-UHFFFAOYSA-N 0 0 155.226 1.355 50 0 in-vitro ADAARN Cn1c(CCCO)nc2ccccc21 11535656 169032291 /nfs/dbraw/zinc/03/22/91/169032291.db2.gz DFIWBBQMDHDFAS-UHFFFAOYSA-N 0 0 190.246 1.498 50 0 in-vitro ADAARN Cn1c(Cl)cccc1=O 5423926 169032299 /nfs/dbraw/zinc/03/22/99/169032299.db2.gz WTMIJNWKTCXRBK-UHFFFAOYSA-N 0 0 143.573 1.039 50 0 in-vitro ADAARN Cn1c(Cl)nc(Cl)c1C=O 57217631 169032306 /nfs/dbraw/zinc/03/23/06/169032306.db2.gz CUOLFBAFYAPUNZ-UHFFFAOYSA-N 0 0 179.006 1.539 50 0 in-vitro ADAARN Cn1c(N)nc2c(F)cccc21 37421061 169032315 /nfs/dbraw/zinc/03/23/15/169032315.db2.gz HZIBSZDHRLAIOV-UHFFFAOYSA-N 0 0 165.171 1.295 50 0 in-vitro ADAARN Cn1c(CO)nc2ccc(Cl)cc21 5337961 169032608 /nfs/dbraw/zinc/03/26/08/169032608.db2.gz JICWCEVJVKHWKP-UHFFFAOYSA-N 0 0 196.637 1.719 50 0 ADAARN Cn1c(Cl)ccc1C=O 36404059 169032659 /nfs/dbraw/zinc/03/26/59/169032659.db2.gz NYLYJTIWGZDSFW-UHFFFAOYSA-N 0 0 143.573 1.491 50 0 ADAARN Cn1c(CO)cc2ccccc21 1644747 169032826 /nfs/dbraw/zinc/03/28/26/169032826.db2.gz PJNHWHPOWRDOGX-UHFFFAOYSA-N 0 0 161.204 1.671 50 0 in-vitro ADAARN Cn1c(CCO)cc2ccccc21 39188867 169032911 /nfs/dbraw/zinc/03/29/11/169032911.db2.gz QJMKTLRTFKQNQH-UHFFFAOYSA-N 0 0 175.231 1.713 50 0 ADAARN Cn1c(CO)ccc1C(F)(F)F 110916277 169032927 /nfs/dbraw/zinc/03/29/27/169032927.db2.gz XHLKUTHWOCFSCB-UHFFFAOYSA-N 0 0 179.141 1.536 50 0 ADAARN Cn1c(CO)cc2cc(F)ccc21 40538156 169032960 /nfs/dbraw/zinc/03/29/60/169032960.db2.gz DMKZFZXTQRDFOK-UHFFFAOYSA-N 0 0 179.194 1.810 50 0 ADAARN Cn1c(Cl)nc2ccccc2c1=O 4218671 169033002 /nfs/dbraw/zinc/03/30/02/169033002.db2.gz IDNBSWSOGBWEAT-UHFFFAOYSA-N 0 0 194.621 1.587 50 0 ADAARN Cn1c(N)cnc1C(F)(F)F 82320794 169033145 /nfs/dbraw/zinc/03/31/45/169033145.db2.gz DVBXAXCMBVCZAF-UHFFFAOYSA-N 0 0 165.118 1.021 50 0 ADAARN Cn1c(CO)nc2cccc(Cl)c21 82584719 169033148 /nfs/dbraw/zinc/03/31/48/169033148.db2.gz CLVXTWYZYQNBSL-UHFFFAOYSA-N 0 0 196.637 1.719 50 0 ADAARN Cn1c(CO)nc2ccccc21 305703 169033159 /nfs/dbraw/zinc/03/31/59/169033159.db2.gz SQRSIOZFPSFABI-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1c(Cl)nc2cccnc21 34499275 169033168 /nfs/dbraw/zinc/03/31/68/169033168.db2.gz YPHGAEKALDRGJE-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1c(CO)nc2cc(Cl)ccc21 3217924 169033208 /nfs/dbraw/zinc/03/32/08/169033208.db2.gz OPZPYJVOAILPDV-UHFFFAOYSA-N 0 0 196.637 1.719 50 0 in-vitro ADAARN Cn1c(N)cc2ccccc21 16698184 169033214 /nfs/dbraw/zinc/03/32/14/169033214.db2.gz SZFPOMLSQTZGNM-UHFFFAOYSA-N 0 0 146.193 1.761 50 0 in-vitro ADAARN Cn1c(CO)cc2sccc21 4271678 169033230 /nfs/dbraw/zinc/03/32/30/169033230.db2.gz ZRWPUHUHJRQLCD-UHFFFAOYSA-N 0 0 167.233 1.732 50 0 in-vitro ADAARN Cn1c(CCO)nc2ccccc21 8786060 169033577 /nfs/dbraw/zinc/03/35/77/169033577.db2.gz KGMYIIACRRXXIA-UHFFFAOYSA-N 0 0 176.219 1.108 50 0 in-vitro ADAARN Cn1c(N)nc2c(Cl)cccc21 95829667 169033764 /nfs/dbraw/zinc/03/37/64/169033764.db2.gz MCSSWSFNMXAEJY-UHFFFAOYSA-N 0 0 181.626 1.809 50 0 in-vitro ADAARN Cn1c(CO)nc(Cl)c1Cl 66323408 169033853 /nfs/dbraw/zinc/03/38/53/169033853.db2.gz QQBPEJFPFQWBER-UHFFFAOYSA-N 0 0 181.022 1.219 50 0 ADAARN Cn1cc(-c2ccc(Cl)nn2)cn1 44496881 169034163 /nfs/dbraw/zinc/03/41/63/169034163.db2.gz LIRXMNGKIROHGY-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 in-vitro ADAARN Cn1cc(-c2cc(F)ccc2N)cn1 38069384 169034181 /nfs/dbraw/zinc/03/41/81/169034181.db2.gz JZRAXKVJUQIIQK-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 in-vitro ADAARN Cn1cc(-c2ccccc2)nn1 67636937 169034287 /nfs/dbraw/zinc/03/42/87/169034287.db2.gz ZJWONPGJSDXZFF-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN Cn1cc(-c2ccccc2N)cn1 34121631 169034359 /nfs/dbraw/zinc/03/43/59/169034359.db2.gz BAWJMVDALQFGGT-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1cc(-c2ccc(N)cc2)cn1 33428465 169034378 /nfs/dbraw/zinc/03/43/78/169034378.db2.gz GZFXGMBBEHIBBH-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1cc(-c2ccc(C=O)s2)cn1 20441311 169034399 /nfs/dbraw/zinc/03/43/99/169034399.db2.gz JWCGLWZQQRNPQA-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 in-vitro ADAARN Cn1cc(-c2ccccc2)c(=O)n1C 20064361 169034423 /nfs/dbraw/zinc/03/44/23/169034423.db2.gz QIZYYTWVDHBHTM-UHFFFAOYSA-N 0 0 188.230 1.391 50 0 ADAARN Cn1cc(-c2cccc(C=O)c2)cn1 20441200 169034492 /nfs/dbraw/zinc/03/44/92/169034492.db2.gz JMMVYZMDDGBVAW-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN CN1C(=O)Cc2ccccc21 168353 169034540 /nfs/dbraw/zinc/03/45/40/169034540.db2.gz YCMWUYPNOPVGGT-UHFFFAOYSA-N 0 0 147.177 1.884 50 0 in-vitro ADAARN CN1C(=S)N=NC1C1CCC1 6319616 169034559 /nfs/dbraw/zinc/03/45/59/169034559.db2.gz RFNJXCLJSCQYJE-UHFFFAOYSA-N 0 0 169.253 1.371 50 0 in-vitro ADAARN CN1C(=S)N=NC1c1ccncc1 2911276 169034638 /nfs/dbraw/zinc/03/46/38/169034638.db2.gz ACDUEIIMRXEFHO-UHFFFAOYSA-N 0 0 192.247 1.166 50 0 in-vitro ADAARN Cn1cc(-c2ccccc2)[nH+]c1N 12355427 169034649 /nfs/dbraw/zinc/03/46/49/169034649.db2.gz VOQDJTMWXHBYJN-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1cc(-c2cccc(N)n2)cn1 38069385 169034703 /nfs/dbraw/zinc/03/47/03/169034703.db2.gz MONYHUKWIKPNAS-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cc(-c2ccc(O)cc2)cn1 33428466 169034705 /nfs/dbraw/zinc/03/47/05/169034705.db2.gz RRBHMAJENUAYKG-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 in-vitro ADAARN Cn1c([C@H]2CCCO2)n[nH]c1=S 35324147 169034721 /nfs/dbraw/zinc/03/47/21/169034721.db2.gz CYUJFCTXMGDVBY-RXMQYKEDSA-N 0 0 185.252 1.329 50 0 ADAARN CN1C(=S)N=NC1c1ccco1 221557 169034813 /nfs/dbraw/zinc/03/48/13/169034813.db2.gz DGJGYKBNBLOGSA-UHFFFAOYSA-N 0 0 181.220 1.364 50 0 in-vitro ADAARN Cn1cc(-c2ccccc2)c(N)n1 33610667 169034928 /nfs/dbraw/zinc/03/49/28/169034928.db2.gz OLKUXLRZLWXAHW-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1c([C@H](O)CO)cc2ccccc21 169795038 169034939 /nfs/dbraw/zinc/03/49/39/169034939.db2.gz VKHQLRDOGUFHAG-LLVKDONJSA-N 0 0 191.230 1.204 50 0 ADAARN Cn1cc(-c2cc[nH]c2)cn1 95883939 169034949 /nfs/dbraw/zinc/03/49/49/169034949.db2.gz ZVFQELOVTFTPOS-UHFFFAOYSA-N 0 0 147.181 1.415 50 0 in-vitro ADAARN Cn1cc(-c2ccc(C=O)cc2)cn1 20441196 169035053 /nfs/dbraw/zinc/03/50/53/169035053.db2.gz AUZCPJSYHVZKQZ-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN CN1C(=S)N=NC1c1cccnc1 508159 169035180 /nfs/dbraw/zinc/03/51/80/169035180.db2.gz FTWADHGHCZRHFC-UHFFFAOYSA-N 0 0 192.247 1.166 50 0 in-vitro ADAARN CN1C(=S)N=NC1c1ccccn1 2536729 169035275 /nfs/dbraw/zinc/03/52/75/169035275.db2.gz GBDMGESUVCCARA-UHFFFAOYSA-N 0 0 192.247 1.166 50 0 in-vitro ADAARN Cn1c([C@@H]2CCCO2)n[nH]c1=S 35324144 169035341 /nfs/dbraw/zinc/03/53/41/169035341.db2.gz CYUJFCTXMGDVBY-YFKPBYRVSA-N 0 0 185.252 1.329 50 0 ADAARN Cn1c2ccccc2c2cn[nH]c(=O)c21 4912465 169035383 /nfs/dbraw/zinc/03/53/83/169035383.db2.gz DPBGBHOLCPPFOL-UHFFFAOYSA-N 0 0 199.213 1.415 50 0 ADAARN Cn1c([C@@H](O)CO)cc2ccccc21 169795037 169035403 /nfs/dbraw/zinc/03/54/03/169035403.db2.gz VKHQLRDOGUFHAG-NSHDSACASA-N 0 0 191.230 1.204 50 0 ADAARN CN1C(=S)N=NC1c1cccs1 5424353 169035453 /nfs/dbraw/zinc/03/54/53/169035453.db2.gz GTZYOWSGQWQEEJ-UHFFFAOYSA-N 0 0 197.288 1.832 50 0 in-vitro ADAARN Cn1cc(-c2cccc(N)c2)cn1 20357563 169035456 /nfs/dbraw/zinc/03/54/56/169035456.db2.gz HFXYSXJBVBJYMT-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1c(C(F)(F)F)n[nH]c1=S 6072296 169035565 /nfs/dbraw/zinc/03/55/65/169035565.db2.gz HUZASKHMPBJXJP-UHFFFAOYSA-N 0 0 183.158 1.123 50 0 in-vitro ADAARN Cn1c(O)cc(=O)c2ccccc21 103644054 169035598 /nfs/dbraw/zinc/03/55/98/169035598.db2.gz VWRAQWACTKTNAO-UHFFFAOYSA-N 0 0 175.187 1.244 50 0 ADAARN CN1C(=S)N=NC1c1cncs1 82688908 169035619 /nfs/dbraw/zinc/03/56/19/169035619.db2.gz SWMNNVJVRXJEGS-UHFFFAOYSA-N 0 0 198.276 1.227 50 0 ADAARN Cn1cc(C(=O)c2ccccc2)cn1 26545735 169035931 /nfs/dbraw/zinc/03/59/31/169035931.db2.gz YGZWBAHIQAMPQF-UHFFFAOYSA-N 0 0 186.214 1.651 50 0 in-vitro ADAARN Cn1cc(-c2cnc(Cl)nc2)cn1 66054581 169035940 /nfs/dbraw/zinc/03/59/40/169035940.db2.gz PFVONNVFQLOLEA-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 in-vitro ADAARN Cn1cc(-c2ncc(C=O)s2)cn1 40996467 169036035 /nfs/dbraw/zinc/03/60/35/169036035.db2.gz OHBPGVNFVPEAND-UHFFFAOYSA-N 0 0 193.231 1.356 50 0 in-vitro ADAARN Cn1cc(-c2n[nH]cc2Cl)cn1 8782685 169036044 /nfs/dbraw/zinc/03/60/44/169036044.db2.gz DZMTWGKETPVRFP-UHFFFAOYSA-N 0 0 182.614 1.464 50 0 ADAARN Cn1cc(C(N)=O)c2ccccc21 341025 169036046 /nfs/dbraw/zinc/03/60/46/169036046.db2.gz UHQHFXKJFJHBAE-UHFFFAOYSA-N 0 0 174.203 1.277 50 0 in-vivo ADAARN Cn1cc(-c2nc3ccccc3[nH]2)cn1 9337925 169036085 /nfs/dbraw/zinc/03/60/85/169036085.db2.gz ILAJBGJRKOVOJZ-UHFFFAOYSA-N 0 0 198.229 1.963 50 0 in-vitro ADAARN Cn1cc(-c2ccncc2N)cn1 82399382 169036206 /nfs/dbraw/zinc/03/62/06/169036206.db2.gz FVDASHAOZBEVIK-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 ADAARN Cn1cc(-c2nc(C=O)cs2)cn1 37974059 169036263 /nfs/dbraw/zinc/03/62/63/169036263.db2.gz RGMNYEDYHCOJAX-UHFFFAOYSA-N 0 0 193.231 1.356 50 0 in-vitro ADAARN Cn1cc(C(=O)N2CCCCC2)cn1 32747658 169036353 /nfs/dbraw/zinc/03/63/53/169036353.db2.gz AGOJMIKWUIKKQA-UHFFFAOYSA-N 0 0 193.250 1.046 50 0 ADAARN Cn1cc(Br)ccc1=O 38536921 169036410 /nfs/dbraw/zinc/03/64/10/169036410.db2.gz HHVFVHIUOMMWRN-UHFFFAOYSA-N 0 0 188.024 1.148 50 0 in-vitro ADAARN Cn1cc(C(F)(F)F)ccc1=O 3076195 169036436 /nfs/dbraw/zinc/03/64/36/169036436.db2.gz GARXKEYFZZSFPC-UHFFFAOYSA-N 0 0 177.125 1.404 50 0 ADAARN Cn1cc(-n2ccc(C=O)c2)cn1 334163837 169036443 /nfs/dbraw/zinc/03/64/43/169036443.db2.gz MISJBFIEJTZSMH-UHFFFAOYSA-N 0 0 175.191 1.023 50 0 ADAARN Cn1cc(Br)c(F)n1 212787745 169036513 /nfs/dbraw/zinc/03/65/13/169036513.db2.gz ZZVJLGMTZXVPQV-UHFFFAOYSA-N 0 0 178.992 1.322 50 0 ADAARN Cn1cc(-c2csc(C=O)n2)cn1 61798674 169036613 /nfs/dbraw/zinc/03/66/13/169036613.db2.gz GMBWOFNGNJUYTO-UHFFFAOYSA-N 0 0 193.231 1.356 50 0 in-vitro ADAARN Cn1cc(C(=O)C(F)(F)F)cn1 35655547 169036629 /nfs/dbraw/zinc/03/66/29/169036629.db2.gz KMXAUIFVNXNCEV-UHFFFAOYSA-N 0 0 178.113 1.165 50 0 ADAARN Cn1cc(C(F)(F)F)cn1 97757745 169036640 /nfs/dbraw/zinc/03/66/40/169036640.db2.gz NPLKYHVPFFORGG-UHFFFAOYSA-N 0 0 150.103 1.439 50 0 in-vitro ADAARN Cn1cc(C(=O)OC(C)(C)C)cn1 82671067 169036687 /nfs/dbraw/zinc/03/66/87/169036687.db2.gz VSIZEZYVBFUJCE-UHFFFAOYSA-N 0 0 182.223 1.375 50 0 ADAARN Cn1cc(C(=O)NC2CCCC2)cn1 39984876 169036816 /nfs/dbraw/zinc/03/68/16/169036816.db2.gz LNLPMHHECGVPHD-UHFFFAOYSA-N 0 0 193.250 1.093 50 0 ADAARN Cn1cc(-c2ccno2)cn1 35655573 169036888 /nfs/dbraw/zinc/03/68/88/169036888.db2.gz NGEMMCCKCRZJCS-UHFFFAOYSA-N 0 0 149.153 1.075 50 0 ADAARN Cn1cc(-c2cc[nH]c(=S)n2)cn1 2538083 169036985 /nfs/dbraw/zinc/03/69/85/169036985.db2.gz WLGJJHDIEHUZLK-UHFFFAOYSA-N 0 0 192.247 1.166 50 0 ADAARN Cn1cc(-c2csc(N)n2)cn1 2537980 169037063 /nfs/dbraw/zinc/03/70/63/169037063.db2.gz PUIIDWPCXZVQEG-UHFFFAOYSA-N 0 0 180.236 1.126 50 0 in-vitro ADAARN Cn1cc(Br)cc1C=O 38885643 169037082 /nfs/dbraw/zinc/03/70/82/169037082.db2.gz VEEDIVXHCKQZMS-UHFFFAOYSA-N 0 0 188.024 1.600 50 0 ADAARN Cn1cc(-c2ncccc2N)cn1 96034544 169037140 /nfs/dbraw/zinc/03/71/40/169037140.db2.gz HKJAXRDPHBGHAW-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cc(Br)cn1 6072394 169037164 /nfs/dbraw/zinc/03/71/64/169037164.db2.gz IXJSDKIJPVSPKF-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Cn1cc(-c2n[nH]c3ccccc23)cn1 76189983 169037322 /nfs/dbraw/zinc/03/73/22/169037322.db2.gz PLXZNLWUCAJSGR-UHFFFAOYSA-N 0 0 198.229 1.963 50 0 ADAARN Cn1cc(CC(N)=O)c2ccccc21 2583750 169037752 /nfs/dbraw/zinc/03/77/52/169037752.db2.gz CIUCCWRSRUINHE-UHFFFAOYSA-N 0 0 188.230 1.206 50 0 ADAARN Cn1cc(C=O)c2cccnc21 34926288 169037816 /nfs/dbraw/zinc/03/78/16/169037816.db2.gz IZPRBMBNUDLUMD-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1cc(C=O)c(C(F)(F)F)n1 44831892 169037958 /nfs/dbraw/zinc/03/79/58/169037958.db2.gz QNEXGLZIJJETOO-UHFFFAOYSA-N 0 0 178.113 1.251 50 0 in-vitro ADAARN Cn1cc(C=O)c(-c2ccncc2)n1 36894411 169037984 /nfs/dbraw/zinc/03/79/84/169037984.db2.gz FOQBVMJHHJXDNC-UHFFFAOYSA-N 0 0 187.202 1.295 50 0 in-vitro ADAARN Cn1cc(C=O)c(C(F)F)n1 44831889 169038033 /nfs/dbraw/zinc/03/80/33/169038033.db2.gz NNHXBZAWJIBFFE-UHFFFAOYSA-N 0 0 160.123 1.170 50 0 ADAARN Cn1cc(C=O)c2ccccc21 158012 169038113 /nfs/dbraw/zinc/03/81/13/169038113.db2.gz KXYBYRKRRGSZCX-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 biogenic,in-vivo ADAARN Cn1cc(CCO)c2ccccc21 13483624 169038172 /nfs/dbraw/zinc/03/81/72/169038172.db2.gz VRCATDJGVMANRJ-UHFFFAOYSA-N 0 0 175.231 1.713 50 0 ADAARN Cn1cc(C=O)c(C(C)(C)C)n1 36894386 169038291 /nfs/dbraw/zinc/03/82/91/169038291.db2.gz IHTGHZQFXRJZBV-UHFFFAOYSA-N 0 0 166.224 1.530 50 0 in-vitro ADAARN Cn1cc(CCCC(N)=S)cn1 57218812 169038382 /nfs/dbraw/zinc/03/83/82/169038382.db2.gz MLKDBCIRLDGLID-UHFFFAOYSA-N 0 0 183.280 1.029 50 0 ADAARN Cn1cc(C=O)nc1-c1ccccc1 20445231 169038740 /nfs/dbraw/zinc/03/87/40/169038740.db2.gz HZAMFPGNUUPABS-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN Cn1cc(C=O)c(-c2cccnc2)n1 36894410 169038833 /nfs/dbraw/zinc/03/88/33/169038833.db2.gz NRFMQZUIAWBCIR-UHFFFAOYSA-N 0 0 187.202 1.295 50 0 in-vitro ADAARN Cn1cc(C=O)c(C2CC2)n1 2538707 169038882 /nfs/dbraw/zinc/03/88/82/169038882.db2.gz SSWXTFMBDMMUOI-UHFFFAOYSA-N 0 0 150.181 1.110 50 0 in-vitro ADAARN Cn1cc(C=O)c(-c2ccccc2)n1 2540108 169038946 /nfs/dbraw/zinc/03/89/46/169038946.db2.gz WJSFPCDQTDLOPK-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1cc(C=O)c2ccccc2c1=O 518505 169038981 /nfs/dbraw/zinc/03/89/81/169038981.db2.gz XONAHZFJTGHACI-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 biogenic ADAARN Cn1cc(CC(=O)C(F)(F)F)cn1 61893703 169039007 /nfs/dbraw/zinc/03/90/07/169039007.db2.gz RDJAFTUGQISHNK-UHFFFAOYSA-N 0 0 192.140 1.094 50 0 in-vitro ADAARN Cn1cc(C=O)c(-c2cccs2)n1 31885636 169039010 /nfs/dbraw/zinc/03/90/10/169039010.db2.gz NHWUUEJJXONEMW-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 in-vitro ADAARN Cn1cc(NC(=O)C2CC=CC2)cn1 334503683 169039540 /nfs/dbraw/zinc/03/95/40/169039540.db2.gz VXQZIXGFIUAINA-UHFFFAOYSA-N 0 0 191.234 1.325 50 0 ADAARN Cn1cc(Cl)c(=O)cc1Cl 90413664 169039587 /nfs/dbraw/zinc/03/95/87/169039587.db2.gz ADFFJPJHMUFPRW-UHFFFAOYSA-N 0 0 178.018 1.692 50 0 ADAARN Cn1cc(N)c(-c2ccccc2)n1 73668523 169039738 /nfs/dbraw/zinc/03/97/38/169039738.db2.gz LCFXLUFKVRBKAA-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1cc(N)c(C(F)(F)F)n1 2537831 169039806 /nfs/dbraw/zinc/03/98/06/169039806.db2.gz OHASPUNAEXVWEP-UHFFFAOYSA-N 0 0 165.118 1.021 50 0 in-vitro ADAARN Cn1cc(Cl)nc(Cl)c1=O 39384804 169039946 /nfs/dbraw/zinc/03/99/46/169039946.db2.gz QHMYGZJTKUTEAB-UHFFFAOYSA-N 0 0 179.006 1.087 50 0 ADAARN Cn1cc(CO)c2c(Cl)nccc21 30678242 169040017 /nfs/dbraw/zinc/04/00/17/169040017.db2.gz RUEHVGPOLFLBRI-UHFFFAOYSA-N 0 0 196.637 1.719 50 0 ADAARN Cn1cc(C[C@H]2CCCC2=O)cn1 50540481 169040080 /nfs/dbraw/zinc/04/00/80/169040080.db2.gz CWVHSFMUOWVVRX-SECBINFHSA-N 0 0 178.235 1.332 50 0 ADAARN Cn1cc(CO)c2cccnc21 85607473 169040182 /nfs/dbraw/zinc/04/01/82/169040182.db2.gz JDBWCTCREIJODM-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1cc(N)c(-c2ccncc2)n1 71340244 169040186 /nfs/dbraw/zinc/04/01/86/169040186.db2.gz PDPGHKNJMFNIHE-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cc(Cl)ccc1=O 34113935 169040213 /nfs/dbraw/zinc/04/02/13/169040213.db2.gz MPOJAMFZYRYPFY-UHFFFAOYSA-N 0 0 143.573 1.039 50 0 ADAARN Cn1cc(CO)c(-c2ccccc2)n1 2540109 169040223 /nfs/dbraw/zinc/04/02/23/169040223.db2.gz UWAIFNHWQVDCRD-UHFFFAOYSA-N 0 0 188.230 1.579 50 0 in-vitro ADAARN Cn1cc(Cl)cn1 34165580 169040285 /nfs/dbraw/zinc/04/02/85/169040285.db2.gz PGNUBDXGTOZIHC-UHFFFAOYSA-N 0 0 116.551 1.074 50 0 in-vitro ADAARN Cn1cc(N)c2ccccc21 71495343 169040342 /nfs/dbraw/zinc/04/03/42/169040342.db2.gz IZYVUBJWWRUYBL-UHFFFAOYSA-N 0 0 146.193 1.761 50 0 ADAARN Cn1cc(CO)c2ccccc21 1694509 169040474 /nfs/dbraw/zinc/04/04/74/169040474.db2.gz LULITKYYLCRIIB-UHFFFAOYSA-N 0 0 161.204 1.671 50 0 ADAARN Cn1cc(NC(=O)CC(C)(C)C)cn1 40087440 169040483 /nfs/dbraw/zinc/04/04/83/169040483.db2.gz JBRGKALDNDNKQH-UHFFFAOYSA-N 0 0 195.266 1.795 50 0 ADAARN Cn1cc(C[C@@H]2CCCC2=O)cn1 50540480 169040545 /nfs/dbraw/zinc/04/05/45/169040545.db2.gz CWVHSFMUOWVVRX-VIFPVBQESA-N 0 0 178.235 1.332 50 0 ADAARN Cn1cc(N)c(-c2ccccn2)n1 78210651 169040659 /nfs/dbraw/zinc/04/06/59/169040659.db2.gz HZWIOEKXUOUSOH-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 ADAARN Cn1cc(N)c(Oc2ccccc2)n1 72339709 169040667 /nfs/dbraw/zinc/04/06/67/169040667.db2.gz KKVKJAZTCOYHJI-UHFFFAOYSA-N 0 0 189.218 1.795 50 0 ADAARN Cn1cc([C@@H](O)C(F)(F)F)cn1 42268480 169040949 /nfs/dbraw/zinc/04/09/49/169040949.db2.gz FDFCPGUHEHHGKE-RXMQYKEDSA-N 0 0 180.129 1.016 50 0 in-vitro ADAARN Cn1cc(NC(=O)OC(C)(C)C)cn1 32915061 169041167 /nfs/dbraw/zinc/04/11/67/169041167.db2.gz OPDHRWAOWFEPAW-UHFFFAOYSA-N 0 0 197.238 1.767 50 0 ADAARN Cn1cc(NC(=O)c2ccco2)cn1 40087443 169041972 /nfs/dbraw/zinc/04/19/72/169041972.db2.gz ZUPXVJIUHGNMLF-UHFFFAOYSA-N 0 0 191.190 1.265 50 0 ADAARN Cn1cc(NCc2ccncc2)cn1 20351612 169042054 /nfs/dbraw/zinc/04/20/54/169042054.db2.gz JOJSFVPIZHHFNL-UHFFFAOYSA-N 0 0 188.234 1.427 50 0 ADAARN Cn1cc(Nc2cccc(N)c2)cn1 72266803 169042179 /nfs/dbraw/zinc/04/21/79/169042179.db2.gz LCHLNEIRLCEMJP-UHFFFAOYSA-N 0 0 188.234 1.746 50 0 in-vitro ADAARN Cn1cc([C@@H](O)c2ccccc2)cn1 42268574 169042432 /nfs/dbraw/zinc/04/24/32/169042432.db2.gz NGJJVAMFCCETRC-NSHDSACASA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1ccc(-c2cccc(C=O)c2)n1 12370656 169042828 /nfs/dbraw/zinc/04/28/28/169042828.db2.gz SSAPUQDWKCUIAR-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1cc2cc(N)ccc2n1 1406466 169042865 /nfs/dbraw/zinc/04/28/65/169042865.db2.gz MJIJVSMBCITEKW-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ccc(-c2ccc(CO)cc2)n1 12370173 169042927 /nfs/dbraw/zinc/04/29/27/169042927.db2.gz VCVJSWDSNWXXJT-UHFFFAOYSA-N 0 0 188.230 1.579 50 0 in-vitro ADAARN Cn1ccc(-c2ccccc2O)n1 66055048 169043129 /nfs/dbraw/zinc/04/31/29/169043129.db2.gz NYHQEXCUPFTZHJ-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 in-vitro ADAARN Cn1cc2cccc(C=O)c2n1 95742845 169043153 /nfs/dbraw/zinc/04/31/53/169043153.db2.gz OFXOSZMXWWAOIA-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 ADAARN Cn1cc2ccnc(Cl)c2n1 97446398 169043227 /nfs/dbraw/zinc/04/32/27/169043227.db2.gz DCPPIWNZRSPSIS-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1cc2ccc(N)cc2n1 328081 169043228 /nfs/dbraw/zinc/04/32/28/169043228.db2.gz MHCWLERQNFATHZ-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1cc([C@H](O)c2ccccc2)cn1 42268571 169043343 /nfs/dbraw/zinc/04/33/43/169043343.db2.gz NGJJVAMFCCETRC-LLVKDONJSA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1cc([C@H](O)C(F)(F)F)cn1 42268477 169043392 /nfs/dbraw/zinc/04/33/92/169043392.db2.gz FDFCPGUHEHHGKE-YFKPBYRVSA-N 0 0 180.129 1.016 50 0 in-vitro ADAARN Cn1cc2cc(CO)ccc2n1 36533296 169043450 /nfs/dbraw/zinc/04/34/50/169043450.db2.gz QZYREQWDFMCGNO-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1ccc(-c2ccc(C=O)cc2)n1 12370171 169043467 /nfs/dbraw/zinc/04/34/67/169043467.db2.gz QWKUTEQPAJGRLZ-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1cc2c(C=O)cccc2n1 82405323 169043473 /nfs/dbraw/zinc/04/34/73/169043473.db2.gz IAUMYBTYMNSNML-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1cc2ccccc2n1 331078 169043485 /nfs/dbraw/zinc/04/34/85/169043485.db2.gz OAZHXZJUWHKFMP-UHFFFAOYSA-N 0 0 132.166 1.573 50 0 in-vitro ADAARN Cn1cc2cn[nH]c(=O)c3cccc1c23 33992360 169043496 /nfs/dbraw/zinc/04/34/96/169043496.db2.gz XPSISELDLNMBED-UHFFFAOYSA-N 0 0 199.213 1.415 50 0 biogenic ADAARN Cn1cc2c(O)cccc2n1 36533276 169043507 /nfs/dbraw/zinc/04/35/07/169043507.db2.gz LZXZFBYBWCVEQR-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 ADAARN Cn1ccc(-c2ccccc2N)n1 34121632 169043544 /nfs/dbraw/zinc/04/35/44/169043544.db2.gz AQHNJKCWZFJQJD-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1cc2ccc(CO)cc2n1 36533297 169043578 /nfs/dbraw/zinc/04/35/78/169043578.db2.gz ICROYDHYTAEOHS-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1cc[nH]c1=S 1187543 169043585 /nfs/dbraw/zinc/04/35/85/169043585.db2.gz PMRYVIKBURPHAH-UHFFFAOYSA-N 0 0 114.173 1.083 50 0 fda ADAARN Cn1cc2c(C(F)F)cc(=O)[nH]c2n1 12397807 169043588 /nfs/dbraw/zinc/04/35/88/169043588.db2.gz YDJHCWJWRUPXHV-UHFFFAOYSA-N 0 0 199.160 1.199 50 0 ADAARN Cn1ccc(-c2ccc(N)cc2)n1 12370175 169043596 /nfs/dbraw/zinc/04/35/96/169043596.db2.gz WEFJHPBVOKVCLZ-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1cc2cc(C=O)ccc2n1 95707988 169043642 /nfs/dbraw/zinc/04/36/42/169043642.db2.gz AQHFYSGYGXMOIZ-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1cc2ccc(C=O)cc2n1 95707235 169043678 /nfs/dbraw/zinc/04/36/78/169043678.db2.gz GFBAUFAXHCCIHE-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 ADAARN Cn1cc2cccc(CO)c2n1 36533298 169043701 /nfs/dbraw/zinc/04/37/01/169043701.db2.gz ABKJWCWEXIJKDE-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1cc2c(Cl)ncnc2n1 95707364 169043713 /nfs/dbraw/zinc/04/37/13/169043713.db2.gz YTJDHSWUMLKUCQ-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 ADAARN Cn1cc2ccc(O)cc2n1 36533279 169043773 /nfs/dbraw/zinc/04/37/73/169043773.db2.gz VREJRTXKMYMPEV-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 ADAARN Cn1cc2c(CO)cccc2n1 36533295 169043908 /nfs/dbraw/zinc/04/39/08/169043908.db2.gz GCNFPEFJWKQKAX-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1cc2cccc(N)c2n1 1393768 169043913 /nfs/dbraw/zinc/04/39/13/169043913.db2.gz KNZJAZZOKTUEHM-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1cc2cc(O)ccc2n1 36533278 169043967 /nfs/dbraw/zinc/04/39/67/169043967.db2.gz WORIZMDSXJNMLZ-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1cc2cccc(F)c2n1 82048371 169044018 /nfs/dbraw/zinc/04/40/18/169044018.db2.gz NUFYTAZKXBYYMY-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 in-vitro ADAARN Cn1cc2c(N)cccc2n1 15444584 169044021 /nfs/dbraw/zinc/04/40/21/169044021.db2.gz RMCAMILOUFSNOR-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ccc(-c2cccc(N)c2)n1 2575157 169044032 /nfs/dbraw/zinc/04/40/32/169044032.db2.gz ZRXOZSROZJGRRH-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1ccc(=O)c(Cl)c1 95616297 169044292 /nfs/dbraw/zinc/04/42/92/169044292.db2.gz SGXZJRISNDLSSU-UHFFFAOYSA-N 0 0 143.573 1.039 50 0 in-vitro ADAARN Cn1ccc(Br)n1 34411984 169044296 /nfs/dbraw/zinc/04/42/96/169044296.db2.gz ZGEVJEQMVRIEPX-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Cn1ccc(C(F)(F)F)n1 160136 169044809 /nfs/dbraw/zinc/04/48/09/169044809.db2.gz MQSLINQSJFALSP-UHFFFAOYSA-N 0 0 150.103 1.439 50 0 in-vitro ADAARN Cn1ccc(C(=O)C(F)(F)F)c1 39054905 169044997 /nfs/dbraw/zinc/04/49/97/169044997.db2.gz LLOAKDAUOWGUJY-UHFFFAOYSA-N 0 0 177.125 1.770 50 0 in-vitro ADAARN Cn1ccc(-c2nc3ccccc3[nH]2)n1 6828338 169045006 /nfs/dbraw/zinc/04/50/06/169045006.db2.gz MZBJPSVLAKIEBF-UHFFFAOYSA-N 0 0 198.229 1.963 50 0 ADAARN Cn1ccc(C2CC2)n1 12396719 169045021 /nfs/dbraw/zinc/04/50/21/169045021.db2.gz SLCCNZAJZZHXSD-UHFFFAOYSA-N 0 0 122.171 1.298 50 0 ADAARN Cn1ccc(C(C)(C)C)n1 5355762 169045064 /nfs/dbraw/zinc/04/50/64/169045064.db2.gz LWFMELWSMBFNST-UHFFFAOYSA-N 0 0 138.214 1.718 50 0 in-vitro ADAARN Cn1ccc(=O)c2ccccc21 265414 169045146 /nfs/dbraw/zinc/04/51/46/169045146.db2.gz CSJAXRKDCCWCSJ-UHFFFAOYSA-N 0 0 159.188 1.539 50 0 biogenic,in-vitro ADAARN Cn1ccc(Br)cc1=O 44068884 169045785 /nfs/dbraw/zinc/04/57/85/169045785.db2.gz YFOQSLIPUHGGQE-UHFFFAOYSA-N 0 0 188.024 1.148 50 0 in-vitro ADAARN Cn1ccc(NC(=O)C(C)(C)C)n1 12975309 169046104 /nfs/dbraw/zinc/04/61/04/169046104.db2.gz CCFQADDXGBGERU-UHFFFAOYSA-N 0 0 181.239 1.405 50 0 ADAARN Cn1ccc2c(CO)ccnc21 165754057 169046253 /nfs/dbraw/zinc/04/62/53/169046253.db2.gz YDBCWFLGYYQBJX-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1ccc2c(N)cccc21 12647963 169046361 /nfs/dbraw/zinc/04/63/61/169046361.db2.gz ODOJPFQQFJVNMD-UHFFFAOYSA-N 0 0 146.193 1.761 50 0 in-vitro ADAARN Cn1ccc([C@@H](N)C(F)(F)F)c1 71497391 169046375 /nfs/dbraw/zinc/04/63/75/169046375.db2.gz MSPULTAKLZFDHL-ZCFIWIBFSA-N 0 0 178.157 1.587 50 0 in-vitro ADAARN Cn1ccc2c(CO)cccc21 12370307 169046598 /nfs/dbraw/zinc/04/65/98/169046598.db2.gz HRDMALIGWIPQLM-UHFFFAOYSA-N 0 0 161.204 1.671 50 0 ADAARN Cn1ccc(Cl)n1 12370914 169046637 /nfs/dbraw/zinc/04/66/37/169046637.db2.gz GWZMWAZUCSGVLQ-UHFFFAOYSA-N 0 0 116.551 1.074 50 0 in-vitro ADAARN Cn1ccc([C@H](N)C(F)(F)F)c1 71497389 169046699 /nfs/dbraw/zinc/04/66/99/169046699.db2.gz MSPULTAKLZFDHL-LURJTMIESA-N 0 0 178.157 1.587 50 0 in-vitro ADAARN Cn1ccc2c(N)cccc2c1=O 75564466 169046790 /nfs/dbraw/zinc/04/67/90/169046790.db2.gz RGOCAJHJUPXFMV-UHFFFAOYSA-N 0 0 174.203 1.121 50 0 in-vitro ADAARN Cn1ccc2c(O)cccc2c1=O 26421393 169047023 /nfs/dbraw/zinc/04/70/23/169047023.db2.gz GFKCIDMEXINYQD-UHFFFAOYSA-N 0 0 175.187 1.244 50 0 in-vitro ADAARN Cn1ccc2c(C=O)cccc21 12370305 169047061 /nfs/dbraw/zinc/04/70/61/169047061.db2.gz GFTNSZIYQMJJMD-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 in-vitro ADAARN Cn1ccc2c(Cl)ncnc21 1674699 169047119 /nfs/dbraw/zinc/04/71/19/169047119.db2.gz BJGDLOLPALCTJQ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1ccc(NC(=O)OC(C)(C)C)n1 39091216 169047149 /nfs/dbraw/zinc/04/71/49/169047149.db2.gz XFHBBFQQGDHUHB-UHFFFAOYSA-N 0 0 197.238 1.767 50 0 in-vitro ADAARN Cn1ccc2c(O)cccc21 34746573 169047206 /nfs/dbraw/zinc/04/72/06/169047206.db2.gz WSMJTXVQAZYLAV-UHFFFAOYSA-N 0 0 147.177 1.884 50 0 in-vitro ADAARN Cn1cccc(C(F)(F)F)c1=O 69454393 169047460 /nfs/dbraw/zinc/04/74/60/169047460.db2.gz SFRKCWNEERDMPW-UHFFFAOYSA-N 0 0 177.125 1.404 50 0 in-vitro ADAARN Cn1cccc1 1692446 169047479 /nfs/dbraw/zinc/04/74/79/169047479.db2.gz OXHNLMTVIGZXSG-UHFFFAOYSA-N 0 0 81.118 1.025 50 0 endogenous,in-man ADAARN Cn1ccc2ccccc2c1=O 5783628 169047501 /nfs/dbraw/zinc/04/75/01/169047501.db2.gz YJRMHIKEMDTYDR-UHFFFAOYSA-N 0 0 159.188 1.539 50 0 in-vitro ADAARN Cn1cccc1C(=O)c1cccn1C 34455185 169047535 /nfs/dbraw/zinc/04/75/35/169047535.db2.gz HGUGSWFNSDWIDS-UHFFFAOYSA-N 0 0 188.230 1.595 50 0 in-vitro ADAARN Cn1ccc2ccc(CO)cc21 12370285 169047555 /nfs/dbraw/zinc/04/75/55/169047555.db2.gz YDMPSBJXPPXTCM-UHFFFAOYSA-N 0 0 161.204 1.671 50 0 in-vitro ADAARN Cn1ccc2cccc(N)c21 82839930 169047563 /nfs/dbraw/zinc/04/75/63/169047563.db2.gz HDRIGWFONQYMGI-UHFFFAOYSA-N 0 0 146.193 1.761 50 0 in-vitro ADAARN Cn1cccc1C(=O)N1CCCCC1 32666382 169047663 /nfs/dbraw/zinc/04/76/63/169047663.db2.gz PTCMYYRUPZCZAS-UHFFFAOYSA-N 0 0 192.262 1.651 50 0 ADAARN Cn1ccc2ncnc(Cl)c21 82046539 169047707 /nfs/dbraw/zinc/04/77/07/169047707.db2.gz CJZMRESPNIJBOX-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1ccc2cc(C=O)ccc21 5177646 169047732 /nfs/dbraw/zinc/04/77/32/169047732.db2.gz XIVDZBIBWGQOTI-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 in-vitro ADAARN Cn1ccc2c1CCC2=O 18740311 169047787 /nfs/dbraw/zinc/04/77/87/169047787.db2.gz JAKFKNXNLYFZIV-UHFFFAOYSA-N 0 0 135.166 1.154 50 0 ADAARN Cn1ccc2cccnc21 26058806 169047791 /nfs/dbraw/zinc/04/77/91/169047791.db2.gz ZVOCBNCKNQJAFL-UHFFFAOYSA-N 0 0 132.166 1.573 50 0 in-vitro ADAARN Cn1ccc2cc(O)ccc21 82046935 169047860 /nfs/dbraw/zinc/04/78/60/169047860.db2.gz FNNWTXMUBMHNOD-UHFFFAOYSA-N 0 0 147.177 1.884 50 0 in-vitro ADAARN Cn1ccc2ncc(Cl)nc21 95836965 169047886 /nfs/dbraw/zinc/04/78/86/169047886.db2.gz YDLMNLOKLZUARW-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1ccc2ccc(N)nc21 215598449 169047980 /nfs/dbraw/zinc/04/79/80/169047980.db2.gz KWZMJNRMOMFWHW-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ccc2cnc(Cl)nc21 84236052 169047985 /nfs/dbraw/zinc/04/79/85/169047985.db2.gz WOIRQILACBXPIQ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1ccc2c1CCCC2=O 1719179 169047989 /nfs/dbraw/zinc/04/79/89/169047989.db2.gz DZQFXLPORSTNMP-UHFFFAOYSA-N 0 0 149.193 1.544 50 0 in-vitro ADAARN Cn1cccc1C1N=NC(=S)O1 5753636 169048022 /nfs/dbraw/zinc/04/80/22/169048022.db2.gz HAZITLMTGBNVEN-UHFFFAOYSA-N 0 0 181.220 1.364 50 0 ADAARN Cn1ccc2cc(N)cnc21 72193744 169048187 /nfs/dbraw/zinc/04/81/87/169048187.db2.gz MPOYMIHLKYRVQC-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ccc2ccc(C=O)cc21 12370283 169048244 /nfs/dbraw/zinc/04/82/44/169048244.db2.gz QGAKKGIWURKKHV-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 in-vitro ADAARN Cn1cccc1-c1csc(N)n1 32627283 169048307 /nfs/dbraw/zinc/04/83/07/169048307.db2.gz OJSPACHFRLZYCB-UHFFFAOYSA-N 0 0 179.248 1.731 50 0 in-vitro ADAARN Cn1ccc2ccc(N)cc2c1=O 196375027 169048336 /nfs/dbraw/zinc/04/83/36/169048336.db2.gz IFEZWBRGVNSRGD-UHFFFAOYSA-N 0 0 174.203 1.121 50 0 ADAARN Cn1ccc2cc(O)cnc21 14401039 169048398 /nfs/dbraw/zinc/04/83/98/169048398.db2.gz KZIKASUARYIORO-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1cccc(Br)c1=O 26507264 169048474 /nfs/dbraw/zinc/04/84/74/169048474.db2.gz HKLQWLOMEUJSOR-UHFFFAOYSA-N 0 0 188.024 1.148 50 0 in-vitro ADAARN Cn1ccc2nc(Cl)[nH]c(=O)c21 85221734 169048480 /nfs/dbraw/zinc/04/84/80/169048480.db2.gz BOPHQDOBIRBJOS-UHFFFAOYSA-N 0 0 183.598 1.327 50 0 in-vitro ADAARN Cn1ccc2cc(CO)ccc21 12370263 169048525 /nfs/dbraw/zinc/04/85/25/169048525.db2.gz CEBLTQGXYITWTM-UHFFFAOYSA-N 0 0 161.204 1.671 50 0 in-vitro ADAARN Cn1ccc2ccc(O)cc21 75537909 169048555 /nfs/dbraw/zinc/04/85/55/169048555.db2.gz OOOVRUXKQGYTPJ-UHFFFAOYSA-N 0 0 147.177 1.884 50 0 in-vitro ADAARN Cn1ccc2cccc(C=O)c21 26340346 169048601 /nfs/dbraw/zinc/04/86/01/169048601.db2.gz JOBIAZYEJOMXEP-UHFFFAOYSA-N 0 0 159.188 1.991 50 0 in-vitro ADAARN Cn1cccc1C(=O)C(F)(F)F 7989002 169048644 /nfs/dbraw/zinc/04/86/44/169048644.db2.gz AASNHBHEKFWSAC-UHFFFAOYSA-N 0 0 177.125 1.770 50 0 ADAARN Cn1ccc2ncccc21 26058785 169048658 /nfs/dbraw/zinc/04/86/58/169048658.db2.gz XEMPOAPXKVLKFN-UHFFFAOYSA-N 0 0 132.166 1.573 50 0 in-vitro ADAARN Cn1ccc2ccc(N)cc21 37222421 169048660 /nfs/dbraw/zinc/04/86/60/169048660.db2.gz MTZOSTDWLSSPHA-UHFFFAOYSA-N 0 0 146.193 1.761 50 0 in-vitro ADAARN Cn1cccc2ccc(=O)cc1-2 34380676 169049009 /nfs/dbraw/zinc/04/90/09/169049009.db2.gz CLWHNSXKDOCYJS-UHFFFAOYSA-N 0 0 159.188 1.490 50 0 biogenic ADAARN Cn1cccc1Cl 15444571 169049130 /nfs/dbraw/zinc/04/91/30/169049130.db2.gz SLIQPHHKXJVVTL-UHFFFAOYSA-N 0 0 115.563 1.679 50 0 ADAARN Cn1ccccc1=S 334990 169049305 /nfs/dbraw/zinc/04/93/05/169049305.db2.gz UHOAUPKGWPQNDM-UHFFFAOYSA-N 0 0 125.196 1.755 50 0 ADAARN Cn1cccc1Cc1cccn1C 33947720 169049440 /nfs/dbraw/zinc/04/94/40/169049440.db2.gz GIRSHINZLWWKIV-UHFFFAOYSA-N 0 0 174.247 1.954 50 0 in-vitro ADAARN Cn1cccc2nccc1-2 100098834 169050063 /nfs/dbraw/zinc/05/00/63/169050063.db2.gz SELLQELQMGEERR-UHFFFAOYSA-N 0 0 132.166 1.525 50 0 ADAARN Cn1ccn(C)c1=S 1872032 169050419 /nfs/dbraw/zinc/05/04/19/169050419.db2.gz ZYPLZLQKRFFKCL-UHFFFAOYSA-N 0 0 128.200 1.093 50 0 ADAARN Cn1ccnc1C(=O)c1ccco1 8134855 169050704 /nfs/dbraw/zinc/05/07/04/169050704.db2.gz LTOLEXCOQNYRSH-UHFFFAOYSA-N 0 0 176.175 1.244 50 0 in-vitro ADAARN Cn1ccnc1C(=O)C1CCOCC1 83719117 169050771 /nfs/dbraw/zinc/05/07/71/169050771.db2.gz LNBRIJGQCIYBTI-UHFFFAOYSA-N 0 0 194.234 1.029 50 0 in-vitro ADAARN Cn1ccnc1C(=O)c1cccs1 25501464 169050958 /nfs/dbraw/zinc/05/09/58/169050958.db2.gz GWTIRHWQCUAYAE-UHFFFAOYSA-N 0 0 192.243 1.713 50 0 in-vitro ADAARN Cn1ccnc1Cl 2577856 169051039 /nfs/dbraw/zinc/05/10/39/169051039.db2.gz VSCQFRRKWFQPOA-UHFFFAOYSA-N 0 0 116.551 1.074 50 0 in-vitro ADAARN Cn1ccnc1-c1csc(N)n1 41657098 169051564 /nfs/dbraw/zinc/05/15/64/169051564.db2.gz FVLGRBABGRNBQQ-UHFFFAOYSA-N 0 0 180.236 1.126 50 0 in-vitro ADAARN Cn1ccnc1C(=O)c1ccccc1 12428194 169051585 /nfs/dbraw/zinc/05/15/85/169051585.db2.gz JPCBFNIZUIYWIP-UHFFFAOYSA-N 0 0 186.214 1.651 50 0 ADAARN Cn1ccnc1C(=O)c1ccccn1 4626600 169051594 /nfs/dbraw/zinc/05/15/94/169051594.db2.gz QKQWZNDZQCIWQU-UHFFFAOYSA-N 0 0 187.202 1.046 50 0 ADAARN Cn1ccnc1-c1cccc(N)c1 20217456 169051611 /nfs/dbraw/zinc/05/16/11/169051611.db2.gz FDXRWEXMHPODFN-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1ccnc1Br 2577853 169051888 /nfs/dbraw/zinc/05/18/88/169051888.db2.gz BANOTGHIHYMTDL-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Cn1ccnc1-c1cccnc1 41167512 169051942 /nfs/dbraw/zinc/05/19/42/169051942.db2.gz HGLHZTOYJKZEBP-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN Cn1ccnc1C(=O)c1ccncc1 14988021 169052114 /nfs/dbraw/zinc/05/21/14/169052114.db2.gz MRJAVKUPTREHLF-UHFFFAOYSA-N 0 0 187.202 1.046 50 0 in-vitro ADAARN Cn1ccnc1-c1ccccc1O 40448420 169052302 /nfs/dbraw/zinc/05/23/02/169052302.db2.gz CLROAKSNPWGIEW-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 ADAARN Cn1ccnc1C(=O)c1cccnc1 34745874 169052519 /nfs/dbraw/zinc/05/25/19/169052519.db2.gz SKGUNIWCUGVKSB-UHFFFAOYSA-N 0 0 187.202 1.046 50 0 in-vitro ADAARN Cn1ccnc1C(=O)C(F)(F)F 9646705 169052612 /nfs/dbraw/zinc/05/26/12/169052612.db2.gz HZBPTKJLNVNRBB-UHFFFAOYSA-N 0 0 178.113 1.165 50 0 in-vitro ADAARN Cn1ccnc1-c1ccc(N)cc1 37974177 169052639 /nfs/dbraw/zinc/05/26/39/169052639.db2.gz NVNMCWWSSZFLCY-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1ccnc1C(=O)C1CC1 34925896 169052659 /nfs/dbraw/zinc/05/26/59/169052659.db2.gz AVNQKXRUXZMUIC-UHFFFAOYSA-N 0 0 150.181 1.013 50 0 in-vitro ADAARN Cn1cnc(-c2ccccc2)c1N 20380839 169053161 /nfs/dbraw/zinc/05/31/61/169053161.db2.gz MHXFPFAWRSKVLK-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1ccnc1[C@@H](O)c1ccccc1 45842 169053201 /nfs/dbraw/zinc/05/32/01/169053201.db2.gz YJZWZSIAWLAIRO-JTQLQIEISA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1ccnc1[C@H]1CCCC(=O)C1 70737779 169053255 /nfs/dbraw/zinc/05/32/55/169053255.db2.gz AWGHPQAZHCPYFZ-QMMMGPOBSA-N 0 0 178.235 1.647 50 0 in-vitro ADAARN Cn1cnc(-c2ccc(F)cc2)c1N 47843708 169053319 /nfs/dbraw/zinc/05/33/19/169053319.db2.gz YWUPOZBLEYETGU-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 ADAARN Cn1cnc(-c2ccc(O)cc2)n1 96034368 169053355 /nfs/dbraw/zinc/05/33/55/169053355.db2.gz VFCFWHBLQZCIHC-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 ADAARN Cn1cnc(Br)c1 1095271 169053420 /nfs/dbraw/zinc/05/34/20/169053420.db2.gz IOTSLMMLLXTNNH-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Cn1cnc(C(F)(F)F)c1 38861931 169053551 /nfs/dbraw/zinc/05/35/51/169053551.db2.gz LYFNAJACLPGPIK-UHFFFAOYSA-N 0 0 150.103 1.439 50 0 ADAARN Cn1ccnc1[C@H](O)c1ccccc1 45841 169053721 /nfs/dbraw/zinc/05/37/21/169053721.db2.gz YJZWZSIAWLAIRO-SNVBAGLBSA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1ccnc1[C@@H]1CCCC(=O)C1 70737778 169053794 /nfs/dbraw/zinc/05/37/94/169053794.db2.gz AWGHPQAZHCPYFZ-MRVPVSSYSA-N 0 0 178.235 1.647 50 0 in-vitro ADAARN Cn1ccnc1[C@@H](O)C(F)(F)F 8393150 169053798 /nfs/dbraw/zinc/05/37/98/169053798.db2.gz VCWWANSAFLSDNW-SCSAIBSYSA-N 0 0 180.129 1.016 50 0 in-vitro ADAARN Cn1cnc(-c2cccc(N)c2)n1 95347447 169053908 /nfs/dbraw/zinc/05/39/08/169053908.db2.gz QHVFQQUIBXKCFM-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cnc(-c2cccc(O)c2)n1 96301042 169053989 /nfs/dbraw/zinc/05/39/89/169053989.db2.gz HWSAPEQEBHRNKM-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 in-vitro ADAARN Cn1ccnc1Sc1ncccn1 481407 169053993 /nfs/dbraw/zinc/05/39/93/169053993.db2.gz SFMWGCIQDYRHOT-UHFFFAOYSA-N 0 0 192.247 1.361 50 0 ADAARN Cn1ccnc1[C@H](O)c1ccco1 273259 169054135 /nfs/dbraw/zinc/05/41/35/169054135.db2.gz XTNATPAXGXBWRU-MRVPVSSYSA-N 0 0 178.191 1.095 50 0 ADAARN Cn1ccnc1[C@H](O)C(F)(F)F 8393149 169054215 /nfs/dbraw/zinc/05/42/15/169054215.db2.gz VCWWANSAFLSDNW-BYPYZUCNSA-N 0 0 180.129 1.016 50 0 in-vitro ADAARN Cn1ccnc1[C@H](O)c1cccs1 64951 169054326 /nfs/dbraw/zinc/05/43/26/169054326.db2.gz CBFYFUUPVYIGCM-MRVPVSSYSA-N 0 0 194.259 1.563 50 0 in-vitro ADAARN Cn1cnc(-c2ccc(N)cc2)n1 95347480 169054376 /nfs/dbraw/zinc/05/43/76/169054376.db2.gz IXSGNFQPJQSJJS-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1ccnc1[C@@H](O)c1ccco1 273263 169054417 /nfs/dbraw/zinc/05/44/17/169054417.db2.gz XTNATPAXGXBWRU-QMMMGPOBSA-N 0 0 178.191 1.095 50 0 ADAARN Cn1cnc(Br)c1Cl 252508719 169054514 /nfs/dbraw/zinc/05/45/14/169054514.db2.gz XRMNUPRKHYNSFV-UHFFFAOYSA-N 0 0 195.447 1.836 50 0 ADAARN Cn1ccnc1[C@@H](O)c1cccs1 64956 169054555 /nfs/dbraw/zinc/05/45/55/169054555.db2.gz CBFYFUUPVYIGCM-QMMMGPOBSA-N 0 0 194.259 1.563 50 0 in-vitro ADAARN Cn1cnc(F)c1Br 248004940 169055248 /nfs/dbraw/zinc/05/52/48/169055248.db2.gz BQYUAFQGTXGVDM-UHFFFAOYSA-N 0 0 178.992 1.322 50 0 ADAARN Cn1cnc(C2CC2)c1 95743231 169055257 /nfs/dbraw/zinc/05/52/57/169055257.db2.gz WSMJRGQWZDXEJO-UHFFFAOYSA-N 0 0 122.171 1.298 50 0 ADAARN Cn1cnc2cc(CO)ccc21 34308729 169055332 /nfs/dbraw/zinc/05/53/32/169055332.db2.gz FNWIOHZJMSLWCF-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1cnc2c(N)cccc21 1420662 169055337 /nfs/dbraw/zinc/05/53/37/169055337.db2.gz ZMGUPDYARSYEFP-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 ADAARN Cn1cnc2c(=S)[nH]cnc21 2004537 169055418 /nfs/dbraw/zinc/05/54/18/169055418.db2.gz HDAZBCXPLJHIIY-UHFFFAOYSA-N 0 0 166.209 1.026 50 0 ADAARN Cn1cnc2c(Cl)ncnc21 330882 169055690 /nfs/dbraw/zinc/05/56/90/169055690.db2.gz UEZNSCCMEMUEMO-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1cnc([C@@H](O)c2ccccc2)c1 525181 169055701 /nfs/dbraw/zinc/05/57/01/169055701.db2.gz GJKAQXPPDLQGLN-NSHDSACASA-N 0 0 188.230 1.502 50 0 ADAARN Cn1cnc2c([nH]c3ccccc32)c1=O 517252 169055841 /nfs/dbraw/zinc/05/58/41/169055841.db2.gz ATPBPWWMRYNTTA-UHFFFAOYSA-N 0 0 199.213 1.415 50 0 biogenic ADAARN Cn1cnc2c1CCCC2 19091573 169055843 /nfs/dbraw/zinc/05/58/43/169055843.db2.gz OBEFWOVHXQTYJK-UHFFFAOYSA-N 0 0 136.198 1.299 50 0 in-vitro ADAARN Cn1cnc2c(Cl)nccc21 549177 169055882 /nfs/dbraw/zinc/05/58/82/169055882.db2.gz AFBRUNQKLYJRCA-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1cnc(NC(=O)OC(C)(C)C)c1 39091217 169055895 /nfs/dbraw/zinc/05/58/95/169055895.db2.gz JQTWEANCDMUEKC-UHFFFAOYSA-N 0 0 197.238 1.767 50 0 ADAARN Cn1cnc2cc(Cl)cnc21 38534112 169055940 /nfs/dbraw/zinc/05/59/40/169055940.db2.gz SUSPFTOQJSTCTQ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1cnc(Cl)c1 39240434 169055944 /nfs/dbraw/zinc/05/59/44/169055944.db2.gz HSJTXGIHVAZHGA-UHFFFAOYSA-N 0 0 116.551 1.074 50 0 in-vitro ADAARN Cn1cnc2c(C=O)cccc21 71789847 169055958 /nfs/dbraw/zinc/05/59/58/169055958.db2.gz WYODQVTZJOWTCO-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 ADAARN Cn1cnc2cc(C=O)ccc21 40448413 169056165 /nfs/dbraw/zinc/05/61/65/169056165.db2.gz PZIDCZRIHGNHPD-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1cnc2c(O)cccc21 5331248 169056168 /nfs/dbraw/zinc/05/61/68/169056168.db2.gz GLRJCNWNFIRMLL-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1cnc2cc(Cl)ccc2c1=O 392362 169056215 /nfs/dbraw/zinc/05/62/15/169056215.db2.gz YFXSFYHESBVHQR-UHFFFAOYSA-N 0 0 194.621 1.587 50 0 in-vitro ADAARN Cn1cnc(Cl)c1Cl 2539748 169056639 /nfs/dbraw/zinc/05/66/39/169056639.db2.gz VVYQLPWYFQBZOL-UHFFFAOYSA-N 0 0 150.996 1.727 50 0 ADAARN Cn1cnc([C@H](O)c2ccccc2)c1 525180 169056868 /nfs/dbraw/zinc/05/68/68/169056868.db2.gz GJKAQXPPDLQGLN-LLVKDONJSA-N 0 0 188.230 1.502 50 0 ADAARN Cn1cncc1C(=O)OC(C)(C)C 43224379 169057101 /nfs/dbraw/zinc/05/71/01/169057101.db2.gz HMMRNUODMUVXTJ-UHFFFAOYSA-N 0 0 182.223 1.375 50 0 in-vitro ADAARN Cn1cncc1-c1ccc(N)cc1 82587719 169057113 /nfs/dbraw/zinc/05/71/13/169057113.db2.gz ZVCRMIZNTPKIBX-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1cnc2ccc(C=O)cc21 40448416 169057184 /nfs/dbraw/zinc/05/71/84/169057184.db2.gz VWOWVKAZVUBJDJ-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1cnnc1-c1ccco1 55175471 169057233 /nfs/dbraw/zinc/05/72/33/169057233.db2.gz SNGHEFXBJQEZHX-UHFFFAOYSA-N 0 0 149.153 1.075 50 0 ADAARN Cn1cnc2ccc(N)cc21 12481829 169057309 /nfs/dbraw/zinc/05/73/09/169057309.db2.gz AYZALFCBEKQGRT-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1cnc2ccc(F)cc21 38537712 169057325 /nfs/dbraw/zinc/05/73/25/169057325.db2.gz AEERHQMQUIVHRC-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 in-vitro ADAARN Cn1cnc2ccc(Cl)nc21 39285045 169057327 /nfs/dbraw/zinc/05/73/27/169057327.db2.gz MEMSMUXNPZZHAZ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1cncc1-c1ccc(O)cc1 39309052 169057585 /nfs/dbraw/zinc/05/75/85/169057585.db2.gz ZZEWZUAQRIWGNQ-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 in-vitro ADAARN Cn1cncc1Br 1437392 169057620 /nfs/dbraw/zinc/05/76/20/169057620.db2.gz HATLLUIOEIXWGD-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Cn1cnnc1-c1ccccc1N 32627258 169057672 /nfs/dbraw/zinc/05/76/72/169057672.db2.gz BYKDYGZXOLZDSH-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cncc1[C@@H](O)c1ccccc1 246379 169057735 /nfs/dbraw/zinc/05/77/35/169057735.db2.gz ILQYKODRGSLVFG-NSHDSACASA-N 0 0 188.230 1.502 50 0 ADAARN Cn1cnc2ccc(Cl)cc2c1=O 387030 169057787 /nfs/dbraw/zinc/05/77/87/169057787.db2.gz BUKIKWILDICXKB-UHFFFAOYSA-N 0 0 194.621 1.587 50 0 in-vitro ADAARN Cn1cnc2ccnc(Cl)c21 59387708 169057809 /nfs/dbraw/zinc/05/78/09/169057809.db2.gz VHLMQGSRUSNLIQ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1cncc1[C@H](O)c1ccccc1 246377 169057837 /nfs/dbraw/zinc/05/78/37/169057837.db2.gz ILQYKODRGSLVFG-LLVKDONJSA-N 0 0 188.230 1.502 50 0 ADAARN Cn1cnc2cnc(Cl)cc21 95093483 169057871 /nfs/dbraw/zinc/05/78/71/169057871.db2.gz RUVZGKRCLXIBFX-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1cnnc1-c1cccs1 75838466 169057934 /nfs/dbraw/zinc/05/79/34/169057934.db2.gz CYUUJHZUSGWPBJ-UHFFFAOYSA-N 0 0 165.221 1.544 50 0 ADAARN Cn1cnc2ncnc(Cl)c21 1706803 169057952 /nfs/dbraw/zinc/05/79/52/169057952.db2.gz NCZREVPKGQGLFM-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1cncc1Cl 1845610 169058086 /nfs/dbraw/zinc/05/80/86/169058086.db2.gz NYDGOZPYEABERA-UHFFFAOYSA-N 0 0 116.551 1.074 50 0 in-vitro ADAARN Cn1cnc2ccc(F)c(F)c21 74937778 169058127 /nfs/dbraw/zinc/05/81/27/169058127.db2.gz PFYZSWKRVVPXTN-UHFFFAOYSA-N 0 0 168.146 1.852 50 0 in-vitro ADAARN Cn1cnnc1-c1ccc(N)cc1 4272143 169058156 /nfs/dbraw/zinc/05/81/56/169058156.db2.gz FUZWWFVYRMIXMT-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cnnc1-c1ccccc1 75838462 169058204 /nfs/dbraw/zinc/05/82/04/169058204.db2.gz GNYABNXFTDKEIT-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 in-vitro ADAARN Cn1cnc2cc(N)ccc21 577553 169058279 /nfs/dbraw/zinc/05/82/79/169058279.db2.gz IWBGBYZGEQUDBT-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 ADAARN Cn1cncc1NC(=O)OC(C)(C)C 32194416 169058379 /nfs/dbraw/zinc/05/83/79/169058379.db2.gz PEKVFQUSUDBNKI-UHFFFAOYSA-N 0 0 197.238 1.767 50 0 in-vitro ADAARN Cn1cnc2ccc(O)cc21 75538134 169058429 /nfs/dbraw/zinc/05/84/29/169058429.db2.gz LPSCFCRUNJXWME-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 ADAARN Cn1cnc2ccc(CO)cc21 40448631 169058500 /nfs/dbraw/zinc/05/85/00/169058500.db2.gz SNHZKRHWKTVKBR-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1cnnc1-c1cccc(N)c1 129595 169058591 /nfs/dbraw/zinc/05/85/91/169058591.db2.gz YSSZZGGTNQQAPU-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cnc2cccc(C=O)c21 82405373 169058690 /nfs/dbraw/zinc/05/86/90/169058690.db2.gz QUZYUJFBSDECDP-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 ADAARN Cn1cnc2cc(O)ccc21 369537 169058751 /nfs/dbraw/zinc/05/87/51/169058751.db2.gz NDDDURSMVVKBTL-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1cnc2cc(F)ccc21 76208286 169058762 /nfs/dbraw/zinc/05/87/62/169058762.db2.gz CJIVGQYHPZZEDW-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 in-vitro ADAARN Cn1cnc2cnc(Cl)nc21 4243259 169058772 /nfs/dbraw/zinc/05/87/72/169058772.db2.gz AMVDDOZWEOPXRR-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1nc(-c2cccnc2)cc1N 19090300 169059025 /nfs/dbraw/zinc/05/90/25/169059025.db2.gz DOWIFHUJXYFHIH-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1nc(-c2ccccc2)cc1N 95216 169059094 /nfs/dbraw/zinc/05/90/94/169059094.db2.gz KCYRMURRLLYLPU-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1nc(-c2ccsc2)cc1N 26512084 169059125 /nfs/dbraw/zinc/05/91/25/169059125.db2.gz YQIZGHJLZPBECV-UHFFFAOYSA-N 0 0 179.248 1.731 50 0 in-vitro ADAARN Cn1cnnc1SCC1CCC1 306762621 169059129 /nfs/dbraw/zinc/05/91/29/169059129.db2.gz TYTAPSSCMHGRHE-UHFFFAOYSA-N 0 0 183.280 1.707 50 0 ADAARN Cn1nc(-c2ccc(F)cc2)cc1N 6667692 169059182 /nfs/dbraw/zinc/05/91/82/169059182.db2.gz GHWUZPAXOSXMQB-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 in-vitro ADAARN Cn1cnnc1SC[C@@H]1CCCO1 33533484 169059415 /nfs/dbraw/zinc/05/94/15/169059415.db2.gz WVGJDLADCSRWAR-ZETCQYMHSA-N 0 0 199.279 1.086 50 0 ADAARN Cn1nc(-c2ccccc2F)cc1N 26511870 169059460 /nfs/dbraw/zinc/05/94/60/169059460.db2.gz LCPUQZNJLLPNCJ-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 ADAARN Cn1cnnc1Cc1ccccc1 40545261 169059512 /nfs/dbraw/zinc/05/95/12/169059512.db2.gz RUTQEMDEYPRFRE-UHFFFAOYSA-N 0 0 173.219 1.406 50 0 ADAARN Cn1cnnc1C1CCC1 23908267 169059598 /nfs/dbraw/zinc/05/95/98/169059598.db2.gz VGHSKSBRYFQPDJ-UHFFFAOYSA-N 0 0 137.186 1.083 50 0 in-vitro ADAARN Cn1nc(-c2cccs2)cc1C=O 12370341 169059679 /nfs/dbraw/zinc/05/96/79/169059679.db2.gz RKARRIJZFBGKSH-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 in-vitro ADAARN Cn1cnnc1CCc1ccccc1 228238252 169059710 /nfs/dbraw/zinc/05/97/10/169059710.db2.gz KWHHWXYDCUKJAA-UHFFFAOYSA-N 0 0 187.246 1.600 50 0 ADAARN Cn1nc(-c2ccc(F)cc2)oc1=O 40034351 169059735 /nfs/dbraw/zinc/05/97/35/169059735.db2.gz UDFARWRABNTHIP-UHFFFAOYSA-N 0 0 194.165 1.179 50 0 ADAARN Cn1nc(Br)cc1F 238855410 169059760 /nfs/dbraw/zinc/05/97/60/169059760.db2.gz ROKRLZKDXHMQHK-UHFFFAOYSA-N 0 0 178.992 1.322 50 0 ADAARN Cn1nc(-c2ccccc2O)cc1N 102411996 169059919 /nfs/dbraw/zinc/05/99/19/169059919.db2.gz DXERPSOLTYIQAN-UHFFFAOYSA-N 0 0 189.218 1.375 50 0 ADAARN Cn1nc(-c2ccccc2)nc1N 48106363 169059932 /nfs/dbraw/zinc/05/99/32/169059932.db2.gz HRLKLZWPSVFXAC-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1cnnc1SC[C@H]1CCCO1 33533485 169059940 /nfs/dbraw/zinc/05/99/40/169059940.db2.gz WVGJDLADCSRWAR-SSDOTTSWSA-N 0 0 199.279 1.086 50 0 ADAARN Cn1nc(-c2ccncc2)cc1N 26512136 169059948 /nfs/dbraw/zinc/05/99/48/169059948.db2.gz WJQAFGDJXFSENW-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1nc(-c2cccs2)cc1CO 12370342 169059949 /nfs/dbraw/zinc/05/99/49/169059949.db2.gz CHKYTDUITSTBNJ-UHFFFAOYSA-N 0 0 194.259 1.641 50 0 in-vitro ADAARN Cn1nc(-c2ccccn2)cc1N 19090297 169059989 /nfs/dbraw/zinc/05/99/89/169059989.db2.gz KUVAOFOJAQWKJR-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN Cn1nc(-c2ccccc2)cc1C=O 5177732 169060008 /nfs/dbraw/zinc/06/00/08/169060008.db2.gz XFGHBJQGDDYIKS-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1nc(-c2cccc(F)c2)cc1N 26511884 169060020 /nfs/dbraw/zinc/06/00/20/169060020.db2.gz AFTMXNDQOIMHQR-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 ADAARN Cn1nc(-c2cccs2)nc1N 54699720 169060056 /nfs/dbraw/zinc/06/00/56/169060056.db2.gz RDARZHGPOFFYKF-UHFFFAOYSA-N 0 0 180.236 1.126 50 0 in-vitro ADAARN Cn1nc(-c2ccccc2)cc1CO 5177735 169060284 /nfs/dbraw/zinc/06/02/84/169060284.db2.gz GRHZYDGKXPVLEH-UHFFFAOYSA-N 0 0 188.230 1.579 50 0 in-vitro ADAARN Cn1nc(-c2cccs2)cc1N 94695 169060322 /nfs/dbraw/zinc/06/03/22/169060322.db2.gz NFTITKUYTQZKIZ-UHFFFAOYSA-N 0 0 179.248 1.731 50 0 in-vitro ADAARN Cn1nc(C(F)(F)F)c(C=O)c1F 44154486 169060694 /nfs/dbraw/zinc/06/06/94/169060694.db2.gz OJKIPJVJFWPIJP-UHFFFAOYSA-N 0 0 196.103 1.391 50 0 ADAARN Cn1nc(CC(C)(C)C)cc1N 36938176 169060709 /nfs/dbraw/zinc/06/07/09/169060709.db2.gz LRWQRUOHKCMNJO-UHFFFAOYSA-N 0 0 167.256 1.591 50 0 ADAARN Cn1nc(Cl)c(Cl)cc1=O 39222955 169060725 /nfs/dbraw/zinc/06/07/25/169060725.db2.gz FAONJYDUFJRVGW-UHFFFAOYSA-N 0 0 179.006 1.087 50 0 in-vitro ADAARN Cn1nc(CO)c2ccccc21 4277250 169060728 /nfs/dbraw/zinc/06/07/28/169060728.db2.gz KMEYZHACDFMRCW-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1nc(N)c2c(Cl)cccc21 19092681 169060954 /nfs/dbraw/zinc/06/09/54/169060954.db2.gz QAPUYNUPNBARPB-UHFFFAOYSA-N 0 0 181.626 1.809 50 0 ADAARN Cn1nc(C2CCC2)cc1N 36938149 169061020 /nfs/dbraw/zinc/06/10/20/169061020.db2.gz JFBWXYNOWMHUAD-UHFFFAOYSA-N 0 0 151.213 1.270 50 0 in-vitro ADAARN Cn1nc(C(C)(C)C)cc1N 157181 169061130 /nfs/dbraw/zinc/06/11/30/169061130.db2.gz XSCDSAMVQLKDNI-UHFFFAOYSA-N 0 0 153.229 1.300 50 0 in-vitro ADAARN Cn1nc(N)c2ccc(Cl)cc21 20357527 169061132 /nfs/dbraw/zinc/06/11/32/169061132.db2.gz DVNUOUTWILBEAP-UHFFFAOYSA-N 0 0 181.626 1.809 50 0 ADAARN Cn1nc(C2CCCC2)cc1N 36938147 169061160 /nfs/dbraw/zinc/06/11/60/169061160.db2.gz PXNZHABCJRZBQO-UHFFFAOYSA-N 0 0 165.240 1.660 50 0 in-vitro ADAARN Cn1nc(N)c2cccc(F)c21 30678027 169061176 /nfs/dbraw/zinc/06/11/76/169061176.db2.gz YTDIFLCLNBYPMN-UHFFFAOYSA-N 0 0 165.171 1.295 50 0 in-vitro ADAARN Cn1nc(C=O)cc1-c1ccco1 12370332 169061257 /nfs/dbraw/zinc/06/12/57/169061257.db2.gz KKYBQGWJSPHUED-UHFFFAOYSA-N 0 0 176.175 1.493 50 0 ADAARN Cn1nc(Cl)nc1Cl 71372375 169061279 /nfs/dbraw/zinc/06/12/79/169061279.db2.gz JVYZJRUGBNRLOI-UHFFFAOYSA-N 0 0 151.984 1.122 50 0 in-vitro ADAARN Cn1nc(Cc2ccccc2)cc1N 41203964 169061341 /nfs/dbraw/zinc/06/13/41/169061341.db2.gz KKRWLKJWIOPRTO-UHFFFAOYSA-N 0 0 187.246 1.593 50 0 ADAARN Cn1nc(C=O)c2ccccc21 4277249 169061382 /nfs/dbraw/zinc/06/13/82/169061382.db2.gz KYDLGYCLCFKUHY-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1nc(Cl)c(N)c1C(F)(F)F 38916852 169061462 /nfs/dbraw/zinc/06/14/62/169061462.db2.gz SPTSKNNMCVAXPX-UHFFFAOYSA-N 0 0 199.563 1.675 50 0 ADAARN Cn1nc(C=O)cc1-c1ccccc1 12370322 169061466 /nfs/dbraw/zinc/06/14/66/169061466.db2.gz AGEKFZHCMVDIFA-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1nc(N)c2cc(F)ccc21 30678022 169061470 /nfs/dbraw/zinc/06/14/70/169061470.db2.gz XCPNGUIESXJDEW-UHFFFAOYSA-N 0 0 165.171 1.295 50 0 in-vitro ADAARN Cn1nc(C(F)F)c(C=O)c1Cl 44831820 169061589 /nfs/dbraw/zinc/06/15/89/169061589.db2.gz NMYPMEAFQUDCSC-UHFFFAOYSA-N 0 0 194.568 1.824 50 0 in-vitro ADAARN Cn1nc(Cl)cc(Cl)c1=O 91692861 169061649 /nfs/dbraw/zinc/06/16/49/169061649.db2.gz VEYFTYYCUSQCJG-UHFFFAOYSA-N 0 0 179.006 1.087 50 0 ADAARN Cn1nc(N)c2ccc(Cl)nc21 38339241 169061691 /nfs/dbraw/zinc/06/16/91/169061691.db2.gz VVSSTMLVQAUZMC-UHFFFAOYSA-N 0 0 182.614 1.204 50 0 ADAARN Cn1nc(CO)cc1-c1cccs1 12370337 169061801 /nfs/dbraw/zinc/06/18/01/169061801.db2.gz HJYKWWXWCFOUID-UHFFFAOYSA-N 0 0 194.259 1.641 50 0 in-vitro ADAARN Cn1nc(N)c2ccccc21 15020373 169061807 /nfs/dbraw/zinc/06/18/07/169061807.db2.gz NYLGITXFVVEBLZ-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1nc(N)c2c(F)cccc21 30678019 169061895 /nfs/dbraw/zinc/06/18/95/169061895.db2.gz QKOXHOSIONDOLA-UHFFFAOYSA-N 0 0 165.171 1.295 50 0 in-vitro ADAARN Cn1nc(N)c2ccc(C3CC3)nc21 29753837 169061903 /nfs/dbraw/zinc/06/19/03/169061903.db2.gz BJCNRAXMZLAQJK-UHFFFAOYSA-N 0 0 188.234 1.428 50 0 ADAARN Cn1nc(N)cc1C(F)(F)F 12396952 169061983 /nfs/dbraw/zinc/06/19/83/169061983.db2.gz XIVVMPWSYHAGFP-UHFFFAOYSA-N 0 0 165.118 1.021 50 0 in-vitro ADAARN Cn1nc(N)c2cc(F)c(F)cc21 43828209 169062028 /nfs/dbraw/zinc/06/20/28/169062028.db2.gz WXLSWUUBKKQGKX-UHFFFAOYSA-N 0 0 183.161 1.434 50 0 ADAARN Cn1nc(C(F)(F)F)cc1N 12357879 169062053 /nfs/dbraw/zinc/06/20/53/169062053.db2.gz OLHYDPWIFFDQPA-UHFFFAOYSA-N 0 0 165.118 1.021 50 0 in-vitro ADAARN Cn1nc(N)cc1-c1ccc(F)cc1 34241660 169062069 /nfs/dbraw/zinc/06/20/69/169062069.db2.gz SNDMWRJHRDJJBC-UHFFFAOYSA-N 0 0 191.209 1.808 50 0 ADAARN Cn1nc(C(F)(F)F)cc1C=O 75844308 169062087 /nfs/dbraw/zinc/06/20/87/169062087.db2.gz CADUHCIARDLTEA-UHFFFAOYSA-N 0 0 178.113 1.251 50 0 in-vitro ADAARN Cn1nc(N)c2ccc(F)cc21 30678025 169062094 /nfs/dbraw/zinc/06/20/94/169062094.db2.gz DWNBSUXIZQEXMC-UHFFFAOYSA-N 0 0 165.171 1.295 50 0 in-vitro ADAARN Cn1nc(C2CC2)cc1C=O 47474151 169062129 /nfs/dbraw/zinc/06/21/29/169062129.db2.gz DOCQIUDPZNFVFK-UHFFFAOYSA-N 0 0 150.181 1.110 50 0 ADAARN Cn1nc(C=O)cc1-c1cccs1 20270500 169062184 /nfs/dbraw/zinc/06/21/84/169062184.db2.gz XVGWYWNRXIZBNY-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 in-vitro ADAARN Cn1nc(N)nc1Nc1ccccc1 95616519 169062190 /nfs/dbraw/zinc/06/21/90/169062190.db2.gz RSLMYIYAXGTFOQ-UHFFFAOYSA-N 0 0 189.222 1.141 50 0 ADAARN Cn1nc(CO)cc1-c1ccco1 12370333 169062256 /nfs/dbraw/zinc/06/22/56/169062256.db2.gz XKIFRVDOWHFUHG-UHFFFAOYSA-N 0 0 178.191 1.172 50 0 in-vitro ADAARN Cn1ncc(C=O)c1C(F)(F)F 34599359 169062488 /nfs/dbraw/zinc/06/24/88/169062488.db2.gz UPFJYPJGFYQTRE-UHFFFAOYSA-N 0 0 178.113 1.251 50 0 in-vitro ADAARN Cn1[nH]c(=O)cc1C(F)(F)F 1046981 169062591 /nfs/dbraw/zinc/06/25/91/169062591.db2.gz QEHXHKNBIGEWIH-UHFFFAOYSA-N 0 0 166.102 1.145 50 0 in-vitro ADAARN Cn1ncc(C=O)c1-c1ccccc1 159058 169062707 /nfs/dbraw/zinc/06/27/07/169062707.db2.gz DLMVCAXLQMJYHP-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1nc2ccccc2c1N 32189297 169062852 /nfs/dbraw/zinc/06/28/52/169062852.db2.gz TXPHCQAYEMUUOL-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 ADAARN Cn1ncc(CO)c1-c1ccccc1 159059 169063062 /nfs/dbraw/zinc/06/30/62/169063062.db2.gz ZVGZXURABHDVPS-UHFFFAOYSA-N 0 0 188.230 1.579 50 0 in-vitro ADAARN Cn1nc2ccccc2c1CO 5177690 169063189 /nfs/dbraw/zinc/06/31/89/169063189.db2.gz WJLMYXWHXCXTDR-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1nc2ccccc2c1C=O 332737 169063333 /nfs/dbraw/zinc/06/33/33/169063333.db2.gz SMWLSZQHLMZHHV-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1ncc(C=O)c1C1CC1 42384402 169063341 /nfs/dbraw/zinc/06/33/41/169063341.db2.gz IOBBCYDUCNTMEV-UHFFFAOYSA-N 0 0 150.181 1.110 50 0 in-vitro ADAARN Cn1nc2c(C=O)cccc2c1C=O 261493631 169063344 /nfs/dbraw/zinc/06/33/44/169063344.db2.gz GETAPNQYTGJFKR-UHFFFAOYSA-N 0 0 188.186 1.198 50 0 in-vitro ADAARN Cn1ncc(-c2ccccc2)c1N 2548142 169063598 /nfs/dbraw/zinc/06/35/98/169063598.db2.gz FPQCXVQVDKKHAD-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1[nH]c(=O)cc1C(F)F 34329981 169063673 /nfs/dbraw/zinc/06/36/73/169063673.db2.gz ZIJFHJQWPWLQON-UHFFFAOYSA-N 0 0 148.112 1.063 50 0 ADAARN Cn1ncc(C=O)c1C(F)F 44831887 169063798 /nfs/dbraw/zinc/06/37/98/169063798.db2.gz DCRQCNPBIJQWOE-UHFFFAOYSA-N 0 0 160.123 1.170 50 0 ADAARN Cn1nc2c(c1C=O)CCCC2 75844312 169063967 /nfs/dbraw/zinc/06/39/67/169063967.db2.gz VDSJGZYGIJMINS-UHFFFAOYSA-N 0 0 164.208 1.111 50 0 in-vitro ADAARN Cn1ncc2c(Cl)ccnc21 67172988 169064430 /nfs/dbraw/zinc/06/44/30/169064430.db2.gz XYCQHBVGJNXHGP-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1ncc2c(O)cccc21 36533270 169064482 /nfs/dbraw/zinc/06/44/82/169064482.db2.gz FMTRKWLCVGCOIB-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1ncc(N)c1C(F)(F)F 38916113 169064504 /nfs/dbraw/zinc/06/45/04/169064504.db2.gz ZTILUSPCOIRGGE-UHFFFAOYSA-N 0 0 165.118 1.021 50 0 in-vitro ADAARN Cn1ncc2c1CCC[C@H]2CCO 87493657 169064671 /nfs/dbraw/zinc/06/46/71/169064671.db2.gz XGXFTDBRTANYKO-QMMMGPOBSA-N 0 0 180.251 1.222 50 0 ADAARN Cn1ncc2c1CCC[C@@H]2CCO 87493658 169064719 /nfs/dbraw/zinc/06/47/19/169064719.db2.gz XGXFTDBRTANYKO-MRVPVSSYSA-N 0 0 180.251 1.222 50 0 ADAARN Cn1ncc2c(F)cc(F)cc21 98180615 169064725 /nfs/dbraw/zinc/06/47/25/169064725.db2.gz ALATZHJJHGFEMD-UHFFFAOYSA-N 0 0 168.146 1.852 50 0 ADAARN Cn1ncc2cc(F)c(C=O)cc21 71790124 169065191 /nfs/dbraw/zinc/06/51/91/169065191.db2.gz QVJLIFWOJJVJSA-UHFFFAOYSA-N 0 0 178.166 1.525 50 0 in-vitro ADAARN Cn1ncc2c(F)c(C=O)c(F)cc21 82386108 169065392 /nfs/dbraw/zinc/06/53/92/169065392.db2.gz QGUXEYOVRCUBCM-UHFFFAOYSA-N 0 0 196.156 1.664 50 0 ADAARN Cn1ncc2cc(C=O)ccc21 30677950 169065395 /nfs/dbraw/zinc/06/53/95/169065395.db2.gz AKVDMQHGNSYFAG-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1ncc2c(F)cccc21 30677736 169065490 /nfs/dbraw/zinc/06/54/90/169065490.db2.gz CMBZCBOBAXOMTI-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 in-vitro ADAARN Cn1ncc2cc(N)ccc21 2513359 169065507 /nfs/dbraw/zinc/06/55/07/169065507.db2.gz PYOFNPHTKBSXOM-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 ADAARN Cn1ncc(Cl)c(Cl)c1=O 153064 169065612 /nfs/dbraw/zinc/06/56/12/169065612.db2.gz ACKBTCUMGAHRIE-UHFFFAOYSA-N 0 0 179.006 1.087 50 0 ADAARN Cn1ncc2c(N)cccc21 5161541 169065638 /nfs/dbraw/zinc/06/56/38/169065638.db2.gz FVIZXLDFWPPPDX-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ncc(N)c1-c1ccccc1 20267350 169065659 /nfs/dbraw/zinc/06/56/59/169065659.db2.gz TXNKCGKRFBAECK-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 in-vitro ADAARN Cn1ncc2c(=S)[nH]cnc21 1672982 169065708 /nfs/dbraw/zinc/06/57/08/169065708.db2.gz JFSLGAFJXFHPDH-UHFFFAOYSA-N 0 0 166.209 1.026 50 0 ADAARN Cn1ncc2c(CO)cccc21 30677769 169065809 /nfs/dbraw/zinc/06/58/09/169065809.db2.gz LYPYZKKPXUWCKT-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1ncc2cc(CO)ccc21 30677762 169065903 /nfs/dbraw/zinc/06/59/03/169065903.db2.gz ASOJENREUJHTMD-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1ncc2c(Cl)ncnc21 1576821 169065988 /nfs/dbraw/zinc/06/59/88/169065988.db2.gz AVFLNALVPBLGEV-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1ncc(Cl)c1Br 75842678 169066100 /nfs/dbraw/zinc/06/61/00/169066100.db2.gz HXANFFNOZDWOAR-UHFFFAOYSA-N 0 0 195.447 1.836 50 0 ADAARN Cn1ncc2c(Cl)c(N)cnc21 91691041 169066136 /nfs/dbraw/zinc/06/61/36/169066136.db2.gz PLUIIJDTIZGZEK-UHFFFAOYSA-N 0 0 182.614 1.204 50 0 in-vitro ADAARN Cn1ncc2cc(O)ccc21 36533272 169066269 /nfs/dbraw/zinc/06/62/69/169066269.db2.gz NNIUCKWMURTFEZ-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 ADAARN Cn1ncc2ccc(C=O)cc21 30677952 169066271 /nfs/dbraw/zinc/06/62/71/169066271.db2.gz YVMQGPATHPKGOU-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1ncc2cc(F)ccc21 40448528 169066294 /nfs/dbraw/zinc/06/62/94/169066294.db2.gz QJIIYLPAIKTQPH-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 ADAARN Cn1ncc2c(C=O)cccc21 30677782 169066326 /nfs/dbraw/zinc/06/63/26/169066326.db2.gz SONWSIAHVBTXPB-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1ncc2ccc(N)cc21 369515 169066542 /nfs/dbraw/zinc/06/65/42/169066542.db2.gz YTKNUPJYGSOVLV-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1ncc2ccc(CO)cc21 30677752 169066548 /nfs/dbraw/zinc/06/65/48/169066548.db2.gz BVPUKTSBKDFGBN-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 in-vitro ADAARN Cn1ncc2cccc(O)c21 36533274 169066553 /nfs/dbraw/zinc/06/65/53/169066553.db2.gz ZSRWUUAXXXQENT-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 ADAARN Cn1ncc2ccc(O)cc21 369512 169066558 /nfs/dbraw/zinc/06/65/58/169066558.db2.gz ZAKUTNCHAYBXFN-UHFFFAOYSA-N 0 0 148.165 1.279 50 0 in-vitro ADAARN Cn1nccc1-c1ccc(C=O)cc1 39148137 169066563 /nfs/dbraw/zinc/06/65/63/169066563.db2.gz NDNVJHWXCUOBSL-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN Cn1ncc2ncnc(Cl)c21 40448846 169066586 /nfs/dbraw/zinc/06/65/86/169066586.db2.gz SNAXHGFEBGMQMG-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1ncc2cccc(C=O)c21 44076439 169066621 /nfs/dbraw/zinc/06/66/21/169066621.db2.gz AUHRZXONDSMLBP-UHFFFAOYSA-N 0 0 160.176 1.386 50 0 in-vitro ADAARN Cn1nccc1-c1cccc(C=O)c1 39185252 169066635 /nfs/dbraw/zinc/06/66/35/169066635.db2.gz USEVTGNGZRHBKJ-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN Cn1ncc2ccc(F)cc21 40448560 169066639 /nfs/dbraw/zinc/06/66/39/169066639.db2.gz JQHUBDRPYSEPNE-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 ADAARN Cn1ncc2cccc(N)c21 15444581 169066658 /nfs/dbraw/zinc/06/66/58/169066658.db2.gz FKQDTYKVWIDGNT-UHFFFAOYSA-N 0 0 147.181 1.156 50 0 in-vitro ADAARN Cn1[nH]cc2nc(-c3ccccc3)nc1-2 5753554 169066688 /nfs/dbraw/zinc/06/66/88/169066688.db2.gz UATPBWXEZMSRLR-UHFFFAOYSA-N 0 0 198.229 1.963 50 0 ADAARN Cn1nccc1-c1ccccc1O 139910 169066690 /nfs/dbraw/zinc/06/66/90/169066690.db2.gz ZEELFJDEGWFUOH-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 in-vitro ADAARN Cn1nccc1-c1ccccc1C=O 69020243 169066694 /nfs/dbraw/zinc/06/66/94/169066694.db2.gz RUZOSLSTPRWFPY-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 in-vitro ADAARN Cn1nccc1-c1ccncc1 72190544 169066696 /nfs/dbraw/zinc/06/66/96/169066696.db2.gz IDSXNIZCHUGIBD-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN Cn1nccc1-c1ccc(O)cc1 40449750 169066712 /nfs/dbraw/zinc/06/67/12/169066712.db2.gz PCRBPOLMFGKTFE-UHFFFAOYSA-N 0 0 174.203 1.793 50 0 ADAARN Cn1nccc1-c1ccccc1N 44154448 169066717 /nfs/dbraw/zinc/06/67/17/169066717.db2.gz XSFTVAAOCDRZSN-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1ncc2nc(Cl)ncc21 79066967 169066719 /nfs/dbraw/zinc/06/67/19/169066719.db2.gz OLJXIBBCNSIBFY-UHFFFAOYSA-N 0 0 168.587 1.017 50 0 in-vitro ADAARN Cn1nccc1-c1cccc(N)c1 12370653 169066738 /nfs/dbraw/zinc/06/67/38/169066738.db2.gz KEYWGUASUNFUCS-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1nccc1-c1cccnc1 72115234 169066751 /nfs/dbraw/zinc/06/67/51/169066751.db2.gz AMYPMYBQPCRMTD-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN Cn1nccc1-c1csc(N)n1 2537773 169066758 /nfs/dbraw/zinc/06/67/58/169066758.db2.gz AZVIAANFEXPMCO-UHFFFAOYSA-N 0 0 180.236 1.126 50 0 ADAARN Cn1nccc1-c1cc(F)ccc1O 1048854 169066760 /nfs/dbraw/zinc/06/67/60/169066760.db2.gz DLZHGRRGHBXHCO-UHFFFAOYSA-N 0 0 192.193 1.932 50 0 ADAARN Cn1nccc1-c1nc2ccccc2[nH]1 12397805 169066766 /nfs/dbraw/zinc/06/67/66/169066766.db2.gz HOVUGMGJLBBNIG-UHFFFAOYSA-N 0 0 198.229 1.963 50 0 ADAARN Cn1nccc1-c1ccc(N)cc1 44154451 169066770 /nfs/dbraw/zinc/06/67/70/169066770.db2.gz MWLQEHGVMZEGAQ-UHFFFAOYSA-N 0 0 173.219 1.669 50 0 ADAARN Cn1ncc2cccc(F)c21 38537779 169066782 /nfs/dbraw/zinc/06/67/82/169066782.db2.gz YIWGGTRPMBJHIH-UHFFFAOYSA-N 0 0 150.156 1.712 50 0 in-vitro ADAARN Cn1nccc1-c1ccccn1 60289628 169066793 /nfs/dbraw/zinc/06/67/93/169066793.db2.gz PKAIICPQAWUHEE-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 in-vitro ADAARN Cn1ncc2cccc(CO)c21 30677741 169066801 /nfs/dbraw/zinc/06/68/01/169066801.db2.gz DNRBEEHECQQHAI-UHFFFAOYSA-N 0 0 162.192 1.066 50 0 ADAARN Cn1ncc2ccccc21 405127 169066813 /nfs/dbraw/zinc/06/68/13/169066813.db2.gz CSUGQXMRKOKBFI-UHFFFAOYSA-N 0 0 132.166 1.573 50 0 in-vitro ADAARN Cn1ncc2ccnc(Cl)c21 97446400 169066829 /nfs/dbraw/zinc/06/68/29/169066829.db2.gz WMDXHWDXUZEKHR-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN Cn1ncc2ccc(Cl)nc21 84229914 169066852 /nfs/dbraw/zinc/06/68/52/169066852.db2.gz WQYAKZVLTOWKQB-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN Cn1ncn(-c2ccccc2)c1=S 1402566 169067146 /nfs/dbraw/zinc/06/71/46/169067146.db2.gz AJCIJGNSDRIHBH-UHFFFAOYSA-N 0 0 191.259 1.940 50 0 ADAARN Cn1nccc1[C@H]1CCCC(=O)C1 70737910 169067266 /nfs/dbraw/zinc/06/72/66/169067266.db2.gz XVWKRIWRPGKOIL-QMMMGPOBSA-N 0 0 178.235 1.647 50 0 in-vitro ADAARN Cn1nccc1[C@H](O)c1ccccc1 22012224 169067400 /nfs/dbraw/zinc/06/74/00/169067400.db2.gz UYVGFRVKQOCGDA-LLVKDONJSA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1ncnc1-c1ccc(O)cc1 97053806 169067594 /nfs/dbraw/zinc/06/75/94/169067594.db2.gz WQJWXHNCFXFRGF-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 ADAARN Cn1nnc(-c2ccccc2)c1C=O 98179891 169068186 /nfs/dbraw/zinc/06/81/86/169068186.db2.gz UCQCSQBHJPBFEI-UHFFFAOYSA-N 0 0 187.202 1.295 50 0 ADAARN Cn1nnc(-c2ccccc2)c1N 87180 169068306 /nfs/dbraw/zinc/06/83/06/169068306.db2.gz LEPYVKAYTJYHFN-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 ADAARN Cn1ncnc1-c1cccc(O)c1 97053801 169068369 /nfs/dbraw/zinc/06/83/69/169068369.db2.gz IETOOMBEMHBOCW-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 in-vitro ADAARN Cn1nccc1[C@@H](O)c1ccccc1 22012221 169068526 /nfs/dbraw/zinc/06/85/26/169068526.db2.gz UYVGFRVKQOCGDA-NSHDSACASA-N 0 0 188.230 1.502 50 0 in-vitro ADAARN Cn1nnc(-c2ccc(Cl)cc2)n1 1586239 169068592 /nfs/dbraw/zinc/06/85/92/169068592.db2.gz JKDHLEYOWWDOHO-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN Cn1nccc1[C@@H]1CCCC(=O)C1 70737908 169068631 /nfs/dbraw/zinc/06/86/31/169068631.db2.gz XVWKRIWRPGKOIL-MRVPVSSYSA-N 0 0 178.235 1.647 50 0 in-vitro ADAARN Cn1ncnc1-c1cccc(N)c1 54498658 169068638 /nfs/dbraw/zinc/06/86/38/169068638.db2.gz RTAZXCJMIRSORA-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 in-vitro ADAARN F/C=C\Br 97949820 169069291 /nfs/dbraw/zinc/06/92/91/169069291.db2.gz JNODEIRSLUOUMY-UPHRSURJSA-N 0 0 124.940 1.822 50 0 in-vitro ADAARN Cn1nnnc1-c1cccc(Cl)c1 1405253 169069293 /nfs/dbraw/zinc/06/92/93/169069293.db2.gz KURPTNIFMJWQDY-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN Cn1nnnc1-c1ccc(Cl)cc1 1405196 169069376 /nfs/dbraw/zinc/06/93/76/169069376.db2.gz JBYMNBCYXLCDBH-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN Cn1nnc2ccc(F)cc21 95496119 169069393 /nfs/dbraw/zinc/06/93/93/169069393.db2.gz GHQJAHHLXXZHJD-UHFFFAOYSA-N 0 0 151.144 1.107 50 0 ADAARN Cn1sc(Cl)cc1=O 2002061 169069598 /nfs/dbraw/zinc/06/95/98/169069598.db2.gz DHNRXBZYEKSXIM-UHFFFAOYSA-N 0 0 149.602 1.100 50 0 in-vitro ADAARN Cn1nnc2ccccc2c1=S 71773188 169069796 /nfs/dbraw/zinc/06/97/96/169069796.db2.gz XJAGLUQTQGKCNK-UHFFFAOYSA-N 0 0 177.232 1.698 50 0 ADAARN F/C=C/Cl 100036067 169069870 /nfs/dbraw/zinc/06/98/70/169069870.db2.gz MTKHTBWXSHYCGS-OWOJBTEDSA-N 0 0 80.489 1.666 50 0 in-vitro ADAARN Cn1sc2ccccc2c1=O 1604839 169070283 /nfs/dbraw/zinc/07/02/83/169070283.db2.gz RDWXSJCICPOOKO-UHFFFAOYSA-N 0 0 165.217 1.600 50 0 ADAARN F/C=C(\F)Cl 71790032 169070531 /nfs/dbraw/zinc/07/05/31/169070531.db2.gz CJENPNUXCMYXPT-UPHRSURJSA-N 0 0 98.479 1.963 50 0 ADAARN FC(F)(F)Cc1c[nH]cn1 30714975 169070967 /nfs/dbraw/zinc/07/09/67/169070967.db2.gz DDEDHCFGWVZEKG-UHFFFAOYSA-N 0 0 150.103 1.515 50 0 ADAARN FC(F)(F)I 95682060 169070996 /nfs/dbraw/zinc/07/09/96/169070996.db2.gz VPAYJEUHKVESSD-UHFFFAOYSA-N 0 0 195.909 1.941 50 0 ADAARN FC(F)(F)CN1CN=NC1=S 20583428 169071019 /nfs/dbraw/zinc/07/10/19/169071019.db2.gz UJZSLGPGKBTIJD-UHFFFAOYSA-N 0 0 183.158 1.129 50 0 in-vitro ADAARN FC(F)(F)CNCC1CCC1 37180705 169071021 /nfs/dbraw/zinc/07/10/21/169071021.db2.gz BOEIOUKOPAHQTE-UHFFFAOYSA-N 0 0 167.174 1.938 50 0 in-vitro ADAARN FC(F)(F)CN1CCCC1 44069274 169071054 /nfs/dbraw/zinc/07/10/54/169071054.db2.gz AWBHBKLZORKFQZ-UHFFFAOYSA-N 0 0 153.147 1.645 50 0 ADAARN FC(F)(F)Cn1cccn1 12396097 169071099 /nfs/dbraw/zinc/07/10/99/169071099.db2.gz DNHVFNDOHJKATM-UHFFFAOYSA-N 0 0 150.103 1.445 50 0 in-vitro ADAARN FC(F)(F)Br 95754162 169071269 /nfs/dbraw/zinc/07/12/69/169071269.db2.gz RJCQBQGAPKAMLL-UHFFFAOYSA-N 0 0 148.909 1.901 50 0 ADAARN FC(F)(F)CNCc1ccco1 20268151 169071298 /nfs/dbraw/zinc/07/12/98/169071298.db2.gz XTJFHYAWTNYDNF-UHFFFAOYSA-N 0 0 179.141 1.932 50 0 in-vitro ADAARN FC(F)(F)CNCc1ccccn1 19481082 169071362 /nfs/dbraw/zinc/07/13/62/169071362.db2.gz SCCQJSCOVJLKKB-UHFFFAOYSA-N 0 0 190.168 1.734 50 0 ADAARN FC(F)(F)CNC1CC1 19387936 169071380 /nfs/dbraw/zinc/07/13/80/169071380.db2.gz ZANCPHXRLGTWAN-UHFFFAOYSA-N 0 0 139.120 1.301 50 0 in-vitro ADAARN FC(F)(F)CNC1CCOCC1 36303704 169071459 /nfs/dbraw/zinc/07/14/59/169071459.db2.gz IQQNCZOHVNBOPL-UHFFFAOYSA-N 0 0 183.173 1.317 50 0 ADAARN FC(F)(F)CNC1CCC1 44479813 169071648 /nfs/dbraw/zinc/07/16/48/169071648.db2.gz HVJJOSAIKKAKKZ-UHFFFAOYSA-N 0 0 153.147 1.691 50 0 in-vitro ADAARN FC(F)(F)CN[C@H]1CCCOC1 69606539 169071670 /nfs/dbraw/zinc/07/16/70/169071670.db2.gz ZNAJQMXLLJBWBB-LURJTMIESA-N 0 0 183.173 1.317 50 0 ADAARN FC(F)(F)F 8214569 169071715 /nfs/dbraw/zinc/07/17/15/169071715.db2.gz TXEYQDLBPFQVAA-UHFFFAOYSA-N 0 0 88.003 1.476 50 0 in-vitro ADAARN FC(F)(F)CNCC1CC1 20037425 169071749 /nfs/dbraw/zinc/07/17/49/169071749.db2.gz WIXVHLQTPNUBTC-UHFFFAOYSA-N 0 0 153.147 1.548 50 0 in-vitro ADAARN FC(F)(F)Cl 59682964 169071776 /nfs/dbraw/zinc/07/17/76/169071776.db2.gz AFYPFACVUDMOHA-UHFFFAOYSA-N 0 0 104.458 1.745 50 0 ADAARN FC(F)(F)CNCC(F)(F)F 19735098 169072074 /nfs/dbraw/zinc/07/20/74/169072074.db2.gz GTJGHXLFPMOKCE-UHFFFAOYSA-N 0 0 181.079 1.701 50 0 in-vitro ADAARN FC(F)(F)CN[C@@H]1CCCOC1 69606541 169072081 /nfs/dbraw/zinc/07/20/81/169072081.db2.gz ZNAJQMXLLJBWBB-ZCFIWIBFSA-N 0 0 183.173 1.317 50 0 ADAARN FC(F)(F)c1ccnnc1 71773620 169072204 /nfs/dbraw/zinc/07/22/04/169072204.db2.gz RKYLAEZHYUWJRS-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 in-vitro ADAARN FC(F)(F)c1ccc2n[nH]nc2c1 20436614 169072242 /nfs/dbraw/zinc/07/22/42/169072242.db2.gz GLSKMRNRRMNAQS-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 in-vitro ADAARN FC(F)(F)c1c[nH]cn1 8698428 169072268 /nfs/dbraw/zinc/07/22/68/169072268.db2.gz DFLGRTIPTPCKPJ-UHFFFAOYSA-N 0 0 136.076 1.429 50 0 in-vitro ADAARN FC(F)(F)[C@@H]1NC[C@H]2C[C@H]21 52507695 169072284 /nfs/dbraw/zinc/07/22/84/169072284.db2.gz HBRBRBLVWXHRHJ-UOWFLXDJSA-N 0 0 151.131 1.157 50 0 ADAARN FC(F)(F)c1cccnn1 86005492 169072303 /nfs/dbraw/zinc/07/23/03/169072303.db2.gz VVQHIHPZHJQYEY-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 in-vitro ADAARN FC(F)(F)c1ccnc2nccn12 44676226 169072357 /nfs/dbraw/zinc/07/23/57/169072357.db2.gz LPFXXXNIQBGBEA-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 ADAARN FC(F)(F)c1n[nH]c2c1COCC2 43463734 169072367 /nfs/dbraw/zinc/07/23/67/169072367.db2.gz AWSUGGOWOZTHGT-UHFFFAOYSA-N 0 0 192.140 1.501 50 0 in-vitro ADAARN FC(F)(F)c1cc2c[nH]nc2cn1 147940410 169072395 /nfs/dbraw/zinc/07/23/95/169072395.db2.gz UXNMTHOUOFMTLK-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 in-vitro ADAARN FC(F)(F)c1ccncn1 34454633 169072449 /nfs/dbraw/zinc/07/24/49/169072449.db2.gz BKDUWMJFLCNPKP-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 in-vitro ADAARN FC(F)(F)c1cc2n[nH]cc2cn1 89220323 169072469 /nfs/dbraw/zinc/07/24/69/169072469.db2.gz XQCNVZDKFUHJIM-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 ADAARN FC(F)(F)c1cnccn1 35604914 169072507 /nfs/dbraw/zinc/07/25/07/169072507.db2.gz CEAMSISEJZMQEP-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 in-vitro ADAARN FC(F)(F)c1cc[nH]n1 4243565 169072510 /nfs/dbraw/zinc/07/25/10/169072510.db2.gz PYXNITNKYBLBMW-UHFFFAOYSA-N 0 0 136.076 1.429 50 0 in-vitro ADAARN FC(F)(F)c1cncnc1 30714846 169072521 /nfs/dbraw/zinc/07/25/21/169072521.db2.gz CPCHRGFQWZMVNX-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 in-vitro ADAARN FC(F)(F)c1cc2nccn2cn1 95756284 169072609 /nfs/dbraw/zinc/07/26/09/169072609.db2.gz YBQOWXUEINFDJO-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 ADAARN FC(F)(F)c1cn2c(n1)CNCC2 13566054 169072631 /nfs/dbraw/zinc/07/26/31/169072631.db2.gz RHYZIHOBSWRZDL-UHFFFAOYSA-N 0 0 191.156 1.005 50 0 in-vitro ADAARN FC(F)(F)[C@H]1CCNc2ccnn21 4298650 169072667 /nfs/dbraw/zinc/07/26/67/169072667.db2.gz YIPHHUWPOZZPOU-RXMQYKEDSA-N 0 0 191.156 1.802 50 0 ADAARN FC(F)(F)c1cn2ccncc2n1 4904328 169072673 /nfs/dbraw/zinc/07/26/73/169072673.db2.gz GZOZMIOBJGXNBA-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 in-vitro ADAARN FC(F)(F)c1ccc2nnnn2c1 3213702 169072689 /nfs/dbraw/zinc/07/26/89/169072689.db2.gz TYOKQGRVUXUOSY-UHFFFAOYSA-N 0 0 188.112 1.143 50 0 ADAARN FC(F)(F)c1cn2cccnc2n1 67172714 169072698 /nfs/dbraw/zinc/07/26/98/169072698.db2.gz YRFWGJGDOXKNHY-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 in-vitro ADAARN FC(F)(F)c1ccnc2ccnn12 96372341 169072809 /nfs/dbraw/zinc/07/28/09/169072809.db2.gz DCOHAVBXXIXGHP-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 ADAARN FC(F)(F)c1ccnc(=S)[nH]1 2573087 169072857 /nfs/dbraw/zinc/07/28/57/169072857.db2.gz HDGJASCXBNRLGA-UHFFFAOYSA-N 0 0 180.154 1.784 50 0 in-vitro ADAARN FC(F)(F)c1cnc2c[nH]nc2c1 89219719 169072917 /nfs/dbraw/zinc/07/29/17/169072917.db2.gz IGALQMKADKNQON-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 ADAARN FC(F)(F)[C@H]1CCCCN1 12404966 169072949 /nfs/dbraw/zinc/07/29/49/169072949.db2.gz NAXDEFXCCITWEU-RXMQYKEDSA-N 0 0 153.147 1.691 50 0 in-vitro ADAARN FC(F)(F)c1cc(=S)[nH]cn1 75884566 169073025 /nfs/dbraw/zinc/07/30/25/169073025.db2.gz SBGQZYQVQDFBMO-UHFFFAOYSA-N 0 0 180.154 1.784 50 0 ADAARN FC(F)(F)c1cn[nH]c1 32911377 169073031 /nfs/dbraw/zinc/07/30/31/169073031.db2.gz KDEJQUNODYXYBJ-UHFFFAOYSA-N 0 0 136.076 1.429 50 0 ADAARN FC(F)(F)[C@H]1CCCN1 2506707 169073034 /nfs/dbraw/zinc/07/30/34/169073034.db2.gz VINAMCOZNJHNIH-SCSAIBSYSA-N 0 0 139.120 1.301 50 0 in-vitro ADAARN FC(F)(F)[C@@H]1NC[C@@H]2C[C@@H]21 52507699 169073081 /nfs/dbraw/zinc/07/30/81/169073081.db2.gz HBRBRBLVWXHRHJ-VAYJURFESA-N 0 0 151.131 1.157 50 0 ADAARN FC(F)(F)c1ccc(=S)[nH]n1 40546644 169073109 /nfs/dbraw/zinc/07/31/09/169073109.db2.gz JAEKOGFMAYOHIX-UHFFFAOYSA-N 0 0 180.154 1.784 50 0 in-vitro ADAARN FC(F)(F)c1ccc2nc[nH]c2n1 95830896 169073114 /nfs/dbraw/zinc/07/31/14/169073114.db2.gz JLWCYGRWTPNODY-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 ADAARN FC(F)(F)[C@H]1NC[C@@H]2C[C@H]12 101258285 169073143 /nfs/dbraw/zinc/07/31/43/169073143.db2.gz HBRBRBLVWXHRHJ-YUPRTTJUSA-N 0 0 151.131 1.157 50 0 ADAARN FC(F)(F)c1ccn2ccnc2n1 21993219 169073154 /nfs/dbraw/zinc/07/31/54/169073154.db2.gz QBJLQUXRRGKXTD-UHFFFAOYSA-N 0 0 187.124 1.748 50 0 in-vitro ADAARN FC(F)Oc1cnc(Cl)nc1 96395120 169073493 /nfs/dbraw/zinc/07/34/93/169073493.db2.gz WTSWSBPEZJCSMC-UHFFFAOYSA-N 0 0 180.541 1.731 50 0 ADAARN FC(F)Oc1ccon1 96034545 169073563 /nfs/dbraw/zinc/07/35/63/169073563.db2.gz CVBVBRIUARAYKJ-UHFFFAOYSA-N 0 0 135.069 1.276 50 0 in-vitro ADAARN FC(F)Oc1ccccn1 57354541 169073571 /nfs/dbraw/zinc/07/35/71/169073571.db2.gz AIIPLYODDSSCIA-UHFFFAOYSA-N 0 0 145.108 1.683 50 0 ADAARN FC(F)[C@@H]1CCCCN1 95774690 169073776 /nfs/dbraw/zinc/07/37/76/169073776.db2.gz NKADUAIXXKJUDE-YFKPBYRVSA-N 0 0 135.157 1.394 50 0 in-vitro ADAARN FC(F)c1n[nH]c2c1CCC2 12394534 169073973 /nfs/dbraw/zinc/07/39/73/169073973.db2.gz MKIHPDJBJQHUDL-UHFFFAOYSA-N 0 0 158.151 1.836 50 0 ADAARN FC1(COCc2ccccc2)COC1 38540907 169073979 /nfs/dbraw/zinc/07/39/79/169073979.db2.gz DNPOMCBWQMZHKE-UHFFFAOYSA-N 0 0 196.221 1.942 50 0 ADAARN FC(F)CNC1CC1 36947939 169074015 /nfs/dbraw/zinc/07/40/15/169074015.db2.gz WVMHDNUVEBYCCW-UHFFFAOYSA-N 0 0 121.130 1.004 50 0 in-vitro ADAARN FC(F)CNCC(F)F 66308998 169074063 /nfs/dbraw/zinc/07/40/63/169074063.db2.gz FJPCRAPMCMURRO-UHFFFAOYSA-N 0 0 145.099 1.106 50 0 ADAARN FC(F)F 58632420 169074118 /nfs/dbraw/zinc/07/41/18/169074118.db2.gz XPDWGBQVDMORPB-UHFFFAOYSA-N 0 0 70.013 1.179 50 0 in-vitro ADAARN FC(F)CNC[C@@H]1CCC=CO1 95883672 169074130 /nfs/dbraw/zinc/07/41/30/169074130.db2.gz MFTQTZREHFMMFE-ZETCQYMHSA-N 0 0 177.194 1.534 50 0 in-vitro ADAARN FC(F)C1CCOCC1 97439025 169074234 /nfs/dbraw/zinc/07/42/34/169074234.db2.gz AHSKIWNALOOGQZ-UHFFFAOYSA-N 0 0 136.141 1.678 50 0 ADAARN FC(F)CNC1CCOCC1 37755924 169074295 /nfs/dbraw/zinc/07/42/95/169074295.db2.gz OENOGYJASIFZOB-UHFFFAOYSA-N 0 0 165.183 1.020 50 0 in-vitro ADAARN FC(F)CNCc1cccnc1 37755831 169074360 /nfs/dbraw/zinc/07/43/60/169074360.db2.gz IZQAMADABUKNJQ-UHFFFAOYSA-N 0 0 172.178 1.436 50 0 in-vitro ADAARN FC(F)OCC(F)(F)F 1995123 169074541 /nfs/dbraw/zinc/07/45/41/169074541.db2.gz ZASBKNPRLPFSCA-UHFFFAOYSA-N 0 0 150.046 1.788 50 0 ADAARN FC(F)CNC[C@H]1CCC=CO1 95883671 169074573 /nfs/dbraw/zinc/07/45/73/169074573.db2.gz MFTQTZREHFMMFE-SSDOTTSWSA-N 0 0 177.194 1.534 50 0 in-vitro ADAARN FC(F)[C@H]1CCCCN1 95774692 169074611 /nfs/dbraw/zinc/07/46/11/169074611.db2.gz NKADUAIXXKJUDE-RXMQYKEDSA-N 0 0 135.157 1.394 50 0 in-vitro ADAARN FC(F)n1cccn1 2538923 169074640 /nfs/dbraw/zinc/07/46/40/169074640.db2.gz GYUFLTOWUVCCNO-UHFFFAOYSA-N 0 0 118.086 1.278 50 0 ADAARN FC(F)C(F)(F)F 45329273 169074651 /nfs/dbraw/zinc/07/46/51/169074651.db2.gz GTLACDSXYULKMZ-UHFFFAOYSA-N 0 0 120.020 1.814 50 0 ADAARN FC(F)c1cc[nH]n1 26547607 169074674 /nfs/dbraw/zinc/07/46/74/169074674.db2.gz IUUPOGSCBGSRNF-UHFFFAOYSA-N 0 0 118.086 1.347 50 0 ADAARN FC(F)c1c[nH]cn1 83255483 169074844 /nfs/dbraw/zinc/07/48/44/169074844.db2.gz IMHGAHPREAELBI-UHFFFAOYSA-N 0 0 118.086 1.347 50 0 in-vitro ADAARN FC(F)CNCC(F)(F)F 37895154 169074848 /nfs/dbraw/zinc/07/48/48/169074848.db2.gz NMIOGJNLOZMWJZ-UHFFFAOYSA-N 0 0 163.089 1.403 50 0 ADAARN FC(F)OC(F)F 5178908 169074907 /nfs/dbraw/zinc/07/49/07/169074907.db2.gz IOCGMLSHRBHNCM-UHFFFAOYSA-N 0 0 118.029 1.448 50 0 ADAARN FC(F)Cn1cccn1 12395930 169074937 /nfs/dbraw/zinc/07/49/37/169074937.db2.gz PAPXVYOWIDXXAS-UHFFFAOYSA-N 0 0 132.113 1.148 50 0 ADAARN FC(F)CC(F)F 64370142 169074938 /nfs/dbraw/zinc/07/49/38/169074938.db2.gz JDLOJZBMTBIATO-UHFFFAOYSA-N 0 0 116.057 1.907 50 0 ADAARN FC(F)c1nnc(Br)o1 96034528 169074962 /nfs/dbraw/zinc/07/49/62/169074962.db2.gz YZDADKMPMYFCQG-UHFFFAOYSA-N 0 0 198.954 1.770 50 0 in-vitro ADAARN FC(F)Oc1nccnc1Cl 238532942 169074990 /nfs/dbraw/zinc/07/49/90/169074990.db2.gz CDSVRTHAKHGPAK-UHFFFAOYSA-N 0 0 180.541 1.731 50 0 in-vitro ADAARN FC(F)Oc1cccnc1 38342294 169075039 /nfs/dbraw/zinc/07/50/39/169075039.db2.gz IUTBESJQBGXNPC-UHFFFAOYSA-N 0 0 145.108 1.683 50 0 in-vitro ADAARN FC(F)c1cncnc1 66324187 169075106 /nfs/dbraw/zinc/07/51/06/169075106.db2.gz QHHDFZKKOOQUHD-UHFFFAOYSA-N 0 0 130.097 1.414 50 0 ADAARN FC(F)COC(F)(F)F 2576918 169075152 /nfs/dbraw/zinc/07/51/52/169075152.db2.gz SFNHUVOCGCQZEG-UHFFFAOYSA-N 0 0 150.046 1.788 50 0 in-vitro ADAARN FC1(F)CNCC(F)(F)C1(F)F 57218999 169075633 /nfs/dbraw/zinc/07/56/33/169075633.db2.gz BHDLDCACIFYONK-UHFFFAOYSA-N 0 0 193.090 1.496 50 0 in-vitro ADAARN FC1(F)[C@H]2NCCC[C@H]21 47845059 169075783 /nfs/dbraw/zinc/07/57/83/169075783.db2.gz UPDLNRKAPHAFJQ-UHNVWZDZSA-N 0 0 133.141 1.004 50 0 ADAARN FC1(F)CCCCNC1 91305855 169076024 /nfs/dbraw/zinc/07/60/24/169076024.db2.gz FVWMDLFXICQWEG-UHFFFAOYSA-N 0 0 135.157 1.395 50 0 in-vitro ADAARN FC1(c2ccccc2)CNC1 59243705 169076056 /nfs/dbraw/zinc/07/60/56/169076056.db2.gz KKQIRJHHNBEYIN-UHFFFAOYSA-N 0 0 151.184 1.455 50 0 in-vitro ADAARN FC1(F)CN[C@H]1c1ccccc1 57218807 169076085 /nfs/dbraw/zinc/07/60/85/169076085.db2.gz SXIWYYFFWQSQIJ-QMMMGPOBSA-N 0 0 169.174 1.966 50 0 ADAARN FC1(F)COCC1(F)F 2576928 169076101 /nfs/dbraw/zinc/07/61/01/169076101.db2.gz HCVCNRFVUUDZOP-UHFFFAOYSA-N 0 0 144.067 1.287 50 0 in-vitro ADAARN FC1(F)CNCc2ccccc21 33373932 169076317 /nfs/dbraw/zinc/07/63/17/169076317.db2.gz COWKAQOYHYDALU-UHFFFAOYSA-N 0 0 169.174 1.882 50 0 in-vitro ADAARN FC1(F)[C@H]2CCCN[C@H]21 47845061 169076494 /nfs/dbraw/zinc/07/64/94/169076494.db2.gz UPDLNRKAPHAFJQ-CRCLSJGQSA-N 0 0 133.141 1.004 50 0 ADAARN FC1(F)CCCNC1 2506774 169076523 /nfs/dbraw/zinc/07/65/23/169076523.db2.gz UOGQPXQDNUHUIB-UHFFFAOYSA-N 0 0 121.130 1.005 50 0 in-vitro ADAARN FC1(F)CCC2(CC1)OCCO2 71792239 169076677 /nfs/dbraw/zinc/07/66/77/169076677.db2.gz FLSBLABUGHZWBS-UHFFFAOYSA-N 0 0 178.178 1.939 50 0 in-vitro ADAARN FC1(F)CN[C@@H]1c1ccccc1 57218806 169076681 /nfs/dbraw/zinc/07/66/81/169076681.db2.gz SXIWYYFFWQSQIJ-MRVPVSSYSA-N 0 0 169.174 1.966 50 0 ADAARN FC1CCCC1 59201164 169076697 /nfs/dbraw/zinc/07/66/97/169076697.db2.gz YHYNFMGKZFOMAG-UHFFFAOYSA-N 0 0 88.125 1.899 50 0 in-vitro ADAARN FC1(F)CNCCC12CC2 91690880 169077071 /nfs/dbraw/zinc/07/70/71/169077071.db2.gz DANMIDBYWVUUPC-UHFFFAOYSA-N 0 0 147.168 1.395 50 0 in-vitro ADAARN FCCn1cc(Cl)cn1 95098576 169077487 /nfs/dbraw/zinc/07/74/87/169077487.db2.gz AWLMPNIRSVKMJW-UHFFFAOYSA-N 0 0 148.568 1.506 50 0 ADAARN FCC1(CF)CC1 169795512 169077523 /nfs/dbraw/zinc/07/75/23/169077523.db2.gz MHAFGLWKJGTEGY-UHFFFAOYSA-N 0 0 106.115 1.706 50 0 ADAARN FCCC(F)F 63148522 169077524 /nfs/dbraw/zinc/07/75/24/169077524.db2.gz GQSMEOJGQJMOHA-UHFFFAOYSA-N 0 0 98.067 1.611 50 0 in-vitro ADAARN FCCCF 1846653 169077682 /nfs/dbraw/zinc/07/76/82/169077682.db2.gz OOLOYCGJRJFTPM-UHFFFAOYSA-N 0 0 80.077 1.316 50 0 in-vitro ADAARN FCOCC(F)(F)C(F)F 78824556 169077711 /nfs/dbraw/zinc/07/77/11/169077711.db2.gz XXTXKRUJTGNVOA-UHFFFAOYSA-N 0 0 164.073 1.830 50 0 in-vitro ADAARN FCCC(F)(F)F 2576909 169077956 /nfs/dbraw/zinc/07/79/56/169077956.db2.gz PFFGXVGPSGJOBV-UHFFFAOYSA-N 0 0 116.057 1.908 50 0 ADAARN FC[C@H](F)C(F)(F)F 63146253 169078164 /nfs/dbraw/zinc/07/81/64/169078164.db2.gz ZDCWZRQSHBQRGN-REOHCLBHSA-N 0 0 134.047 1.856 50 0 ADAARN FCCOc1cnnc(Cl)c1 91366181 169078357 /nfs/dbraw/zinc/07/83/57/169078357.db2.gz HOIPFGFVVVGLQS-UHFFFAOYSA-N 0 0 176.578 1.478 50 0 ADAARN FC[C@@H](F)C(F)(F)F 2560303 169078437 /nfs/dbraw/zinc/07/84/37/169078437.db2.gz ZDCWZRQSHBQRGN-UWTATZPHSA-N 0 0 134.047 1.856 50 0 ADAARN FCCn1cc(Br)cn1 85502297 169078441 /nfs/dbraw/zinc/07/84/41/169078441.db2.gz HPGMZNXSPQISEJ-UHFFFAOYSA-N 0 0 193.019 1.615 50 0 in-vitro ADAARN FCCCCF 2040718 169078556 /nfs/dbraw/zinc/07/85/56/169078556.db2.gz CXHPKSYTQFAXIN-UHFFFAOYSA-N 0 0 94.104 1.706 50 0 in-vitro ADAARN FC[C@@H]1CCNCC1(F)F 110915960 169078774 /nfs/dbraw/zinc/07/87/74/169078774.db2.gz FJYIOHNOEAVWOW-YFKPBYRVSA-N 0 0 153.147 1.201 50 0 ADAARN FC=C(F)F 57989955 169078786 /nfs/dbraw/zinc/07/87/86/169078786.db2.gz MIZLGWKEZAPEFJ-UHFFFAOYSA-N 0 0 82.024 1.694 50 0 ADAARN FCC(F)CF 63148586 169078898 /nfs/dbraw/zinc/07/88/98/169078898.db2.gz CAAVRWGWEIQJEH-UHFFFAOYSA-N 0 0 98.067 1.264 50 0 in-vitro ADAARN FCC(F)(F)F 8214630 169079168 /nfs/dbraw/zinc/07/91/68/169079168.db2.gz LVGUZGTVOIAKKC-UHFFFAOYSA-N 0 0 102.030 1.518 50 0 world ADAARN FCC(F)(F)C(F)F 1845835 169079302 /nfs/dbraw/zinc/07/93/02/169079302.db2.gz AWTOFSDLNREIFS-UHFFFAOYSA-N 0 0 134.047 1.856 50 0 in-vitro ADAARN FC[C@H]1CCNCC1(F)F 110915965 169079812 /nfs/dbraw/zinc/07/98/12/169079812.db2.gz FJYIOHNOEAVWOW-RXMQYKEDSA-N 0 0 153.147 1.201 50 0 ADAARN FCc1ccncc1 15042152 169079837 /nfs/dbraw/zinc/07/98/37/169079837.db2.gz PXJHVEMRKKQTNS-UHFFFAOYSA-N 0 0 111.119 1.551 50 0 ADAARN FCc1cnc(Cl)nc1 95347879 169079971 /nfs/dbraw/zinc/07/99/71/169079971.db2.gz ZWDSCSUUXNQANL-UHFFFAOYSA-N 0 0 146.552 1.600 50 0 ADAARN FCn1nnc2ccccc21 5520473 169080019 /nfs/dbraw/zinc/08/00/19/169080019.db2.gz YKLFNMWOERVUEA-UHFFFAOYSA-N 0 0 151.144 1.358 50 0 ADAARN F[C@H]1[C@H](F)C(F)(F)C1(F)F 2243104 169080312 /nfs/dbraw/zinc/08/03/12/169080312.db2.gz LMSLTAIWOIYSGZ-LWMBPPNESA-N 0 0 164.048 1.947 50 0 in-vitro ADAARN F[C@H]1[C@@H](F)C(F)(F)C1(F)F 2243141 169080711 /nfs/dbraw/zinc/08/07/11/169080711.db2.gz LMSLTAIWOIYSGZ-XIXRPRMCSA-N 0 0 164.048 1.947 50 0 ADAARN Fc1ccc(-n2cnnn2)cc1Cl 3188650 169081242 /nfs/dbraw/zinc/08/12/42/169081242.db2.gz JDVFKEIDWJLVTM-UHFFFAOYSA-N 0 0 198.588 1.455 50 0 ADAARN Fc1cc2nc[nH]c2cc1F 11535703 169081258 /nfs/dbraw/zinc/08/12/58/169081258.db2.gz IAYQNPPZFVAZLY-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN Fc1cc2n[nH]nc2cc1F 5613485 169081274 /nfs/dbraw/zinc/08/12/74/169081274.db2.gz GBJIBWNCPDPNEC-UHFFFAOYSA-N 0 0 155.107 1.236 50 0 ADAARN Fc1cc(F)cc([C@H]2COCCN2)c1 76136632 169081283 /nfs/dbraw/zinc/08/12/83/169081283.db2.gz MRVDVOWEXQWUBH-SNVBAGLBSA-N 0 0 199.200 1.626 50 0 ADAARN Fc1cc(F)nc(F)c1 2585568 169081312 /nfs/dbraw/zinc/08/13/12/169081312.db2.gz UZDRWXKBKVVUTE-UHFFFAOYSA-N 0 0 133.072 1.499 50 0 in-vitro ADAARN Fc1ccc(-c2nc[nH]n2)cc1 59439553 169081451 /nfs/dbraw/zinc/08/14/51/169081451.db2.gz KAOVZVORXFZEJJ-UHFFFAOYSA-N 0 0 163.155 1.611 50 0 in-vitro ADAARN Fc1ccc(-c2cc[nH]n2)nc1 143636950 169081483 /nfs/dbraw/zinc/08/14/83/169081483.db2.gz ADBMBWBQQBJNNZ-UHFFFAOYSA-N 0 0 163.155 1.611 50 0 ADAARN Fc1cc2c[nH]nc2cc1F 66354449 169081567 /nfs/dbraw/zinc/08/15/67/169081567.db2.gz JNGSIOXFVHBGMU-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN Fc1cc2c(Cl)ncnc2cn1 35270060 169081583 /nfs/dbraw/zinc/08/15/83/169081583.db2.gz MGWFUQALPUPAER-UHFFFAOYSA-N 0 0 183.573 1.817 50 0 ADAARN Fc1cc2c(cc1F)OCCN2 62498576 169081592 /nfs/dbraw/zinc/08/15/92/169081592.db2.gz FGEDESOVQJKVCJ-UHFFFAOYSA-N 0 0 171.146 1.769 50 0 in-vitro ADAARN Fc1cc2cc[nH]c2cn1 18617571 169081606 /nfs/dbraw/zinc/08/16/06/169081606.db2.gz GOWCYYDVGZXHSM-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 ADAARN Fc1ccc(C2N=NC(=S)N2)cc1 17957855 169081668 /nfs/dbraw/zinc/08/16/68/169081668.db2.gz YJFTVTOWNFZLSW-UHFFFAOYSA-N 0 0 195.222 1.900 50 0 in-vitro ADAARN Fc1cc2c(cc1F)NCC2 26894098 169081699 /nfs/dbraw/zinc/08/16/99/169081699.db2.gz UTLQGTYJQQKXMQ-UHFFFAOYSA-N 0 0 155.147 1.933 50 0 in-vitro ADAARN Fc1cc2n[nH]nc2cc1Cl 152702 169081862 /nfs/dbraw/zinc/08/18/62/169081862.db2.gz BGHCUTSZEKZIEP-UHFFFAOYSA-N 0 0 171.562 1.750 50 0 in-vitro ADAARN Fc1cc(N2CCCC2)ccn1 74937906 169081921 /nfs/dbraw/zinc/08/19/21/169081921.db2.gz TYURNKQOQWIEJN-UHFFFAOYSA-N 0 0 166.199 1.821 50 0 in-vitro ADAARN Fc1cc2nsnc2cc1F 145141465 169081981 /nfs/dbraw/zinc/08/19/81/169081981.db2.gz ZKBRJEYUJNJNCO-UHFFFAOYSA-N 0 0 172.159 1.970 50 0 ADAARN Fc1cc(F)cc([C@@H]2COCCN2)c1 76136631 169082002 /nfs/dbraw/zinc/08/20/02/169082002.db2.gz MRVDVOWEXQWUBH-JTQLQIEISA-N 0 0 199.200 1.626 50 0 ADAARN Fc1ccc(-c2nnco2)cc1 39089055 169082042 /nfs/dbraw/zinc/08/20/42/169082042.db2.gz BZBZGWGEKBKTPK-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 ADAARN Fc1ccc(-c2ncon2)cc1 65337191 169082110 /nfs/dbraw/zinc/08/21/10/169082110.db2.gz NHIDNLOFDCZWKS-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 in-vitro ADAARN Fc1ccc(-n2ccnc2)nc1 67802389 169082216 /nfs/dbraw/zinc/08/22/16/169082216.db2.gz NARKMWBSCCGHRR-UHFFFAOYSA-N 0 0 163.155 1.406 50 0 ADAARN Fc1ccc(F)c2c1CCN2 37116749 169082584 /nfs/dbraw/zinc/08/25/84/169082584.db2.gz TZURVLDPZZSLPM-UHFFFAOYSA-N 0 0 155.147 1.933 50 0 ADAARN Fc1ccc(Cn2cncn2)c(F)c1 72112979 169082622 /nfs/dbraw/zinc/08/26/22/169082622.db2.gz XHFGHIKTKHKQOE-UHFFFAOYSA-N 0 0 195.172 1.605 50 0 ADAARN Fc1ccc(F)c2[nH]cnc12 76208164 169082636 /nfs/dbraw/zinc/08/26/36/169082636.db2.gz PNSOPTKHZZPBAC-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 ADAARN Fc1ccc(N2CC(F)(F)C2)nc1 169725457 169082819 /nfs/dbraw/zinc/08/28/19/169082819.db2.gz SOGWHHSABYPTIP-UHFFFAOYSA-N 0 0 188.152 1.676 50 0 ADAARN Fc1ccc(F)nc1 2599022 169082837 /nfs/dbraw/zinc/08/28/37/169082837.db2.gz XFAMUOYNXFXQTC-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 in-vitro ADAARN Fc1ccc(N2CCCC2)nc1 67802388 169082885 /nfs/dbraw/zinc/08/28/85/169082885.db2.gz IBWUHBJFPTXYGX-UHFFFAOYSA-N 0 0 166.199 1.821 50 0 in-vitro ADAARN Fc1ccc(N2CCSC2)nc1 95081163 169082950 /nfs/dbraw/zinc/08/29/50/169082950.db2.gz KBHUKFOLYYFCTP-UHFFFAOYSA-N 0 0 184.239 1.731 50 0 ADAARN Fc1ccc(Cl)nc1 2384133 169082952 /nfs/dbraw/zinc/08/29/52/169082952.db2.gz QOGXQLSFJCIDNY-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1ccc(F)cc1 164664 169082953 /nfs/dbraw/zinc/08/29/53/169082953.db2.gz QUGUFLJIAFISSW-UHFFFAOYSA-N 0 0 114.094 1.965 50 0 in-vitro ADAARN Fc1ccc(OCC2OCCO2)cc1 15041949 169082999 /nfs/dbraw/zinc/08/29/99/169082999.db2.gz ZRQSHVVUWVWWDM-UHFFFAOYSA-N 0 0 198.193 1.577 50 0 ADAARN Fc1ccc(OC(F)F)nc1 91362279 169083043 /nfs/dbraw/zinc/08/30/43/169083043.db2.gz PZLKMUSRWOOVGE-UHFFFAOYSA-N 0 0 163.098 1.822 50 0 ADAARN Fc1ccc(OC(F)F)cn1 82164495 169083048 /nfs/dbraw/zinc/08/30/48/169083048.db2.gz YAYNBQKHBNEVLX-UHFFFAOYSA-N 0 0 163.098 1.822 50 0 in-vitro ADAARN Fc1ccc(NC[C@H]2CCCO2)nc1 41045340 169083186 /nfs/dbraw/zinc/08/31/86/169083186.db2.gz CLMBRTVIPODHRF-SECBINFHSA-N 0 0 196.225 1.812 50 0 ADAARN Fc1ccc(F)c2c1OCCO2 5248874 169083220 /nfs/dbraw/zinc/08/32/20/169083220.db2.gz VNPXSBILOLAXAT-UHFFFAOYSA-N 0 0 172.130 1.736 50 0 ADAARN Fc1ccc(CNC2COC2)cc1 71792156 169083225 /nfs/dbraw/zinc/08/32/25/169083225.db2.gz KFDVWDVIAVCYNZ-UHFFFAOYSA-N 0 0 181.210 1.314 50 0 ADAARN Fc1ccc(F)c(F)n1 2585565 169083321 /nfs/dbraw/zinc/08/33/21/169083321.db2.gz HRLIANGJWPJFKW-UHFFFAOYSA-N 0 0 133.072 1.499 50 0 in-vitro ADAARN Fc1ccc(Cl)nn1 34545584 169083573 /nfs/dbraw/zinc/08/35/73/169083573.db2.gz VKLXDCKTJUUITE-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 in-vitro ADAARN Fc1ccc(NC[C@@H]2CCCO2)nc1 41045339 169083753 /nfs/dbraw/zinc/08/37/53/169083753.db2.gz CLMBRTVIPODHRF-VIFPVBQESA-N 0 0 196.225 1.812 50 0 ADAARN Fc1ccc(Cl)cn1 1596028 169083773 /nfs/dbraw/zinc/08/37/73/169083773.db2.gz ZULRQGBHWBQPFE-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1ccc(COn2ccnc2)cc1 1405607 169083786 /nfs/dbraw/zinc/08/37/86/169083786.db2.gz HOSUCVXBKMIXFO-UHFFFAOYSA-N 0 0 192.193 1.651 50 0 ADAARN Fc1ccc2nccnc2c1 2243170 169083992 /nfs/dbraw/zinc/08/39/92/169083992.db2.gz JIXCXZJOGOGGIU-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 in-vitro ADAARN Fc1ccc2nccn2c1 18555974 169084001 /nfs/dbraw/zinc/08/40/01/169084001.db2.gz ORLNGHHPODFQRV-UHFFFAOYSA-N 0 0 136.129 1.473 50 0 in-vitro ADAARN Fc1ccc2ncncc2c1 39053576 169084062 /nfs/dbraw/zinc/08/40/62/169084062.db2.gz JFMDVMJEMZLFKV-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 in-vitro ADAARN Fc1ccc([C@H]2C[NH2+]CCN2)cc1F 38541289 169084091 /nfs/dbraw/zinc/08/40/91/169084091.db2.gz FFUWDWPFULAFLD-SNVBAGLBSA-N 0 0 198.216 1.199 50 0 ADAARN Fc1ccc2[nH]ccc2n1 14984292 169084243 /nfs/dbraw/zinc/08/42/43/169084243.db2.gz VFMNGOFEWIVDMH-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc2c(c1F)OCCN2 39383794 169084288 /nfs/dbraw/zinc/08/42/88/169084288.db2.gz PZPVTXOFDWKYDD-UHFFFAOYSA-N 0 0 171.146 1.769 50 0 in-vitro ADAARN Fc1ccc2n[nH]cc2c1 2540325 169084313 /nfs/dbraw/zinc/08/43/13/169084313.db2.gz LIWIWTHSKJBYDW-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc2c(c1)CCO2 16159654 169084400 /nfs/dbraw/zinc/08/44/00/169084400.db2.gz PAVTXINZFWRQOD-UHFFFAOYSA-N 0 0 138.141 1.761 50 0 in-vitro ADAARN Fc1ccc([C@H]2C[NH2+]CCN2)c(F)c1 71507686 169084403 /nfs/dbraw/zinc/08/44/03/169084403.db2.gz ARFSPDSLFPKSOM-SNVBAGLBSA-N 0 0 198.216 1.199 50 0 ADAARN Fc1ccc2c(c1F)NCC2 40230464 169084409 /nfs/dbraw/zinc/08/44/09/169084409.db2.gz DJAHXHJJFUKLTC-UHFFFAOYSA-N 0 0 155.147 1.933 50 0 ADAARN Fc1ccc2cc[nH]c2n1 14984906 169084528 /nfs/dbraw/zinc/08/45/28/169084528.db2.gz ZALXIVQPEUDQPO-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc2c(c1)OCCN2 39136755 169084610 /nfs/dbraw/zinc/08/46/10/169084610.db2.gz VRBQMPCMLZNPSK-UHFFFAOYSA-N 0 0 153.156 1.630 50 0 in-vitro ADAARN Fc1ccc2c(c1)CCN2 154273 169084636 /nfs/dbraw/zinc/08/46/36/169084636.db2.gz NXQRMQIYCWFDGP-UHFFFAOYSA-N 0 0 137.157 1.794 50 0 in-vitro ADAARN Fc1ccc2c(c1)NCC2 1592590 169084700 /nfs/dbraw/zinc/08/47/00/169084700.db2.gz PBLNKUULIMDAIC-UHFFFAOYSA-N 0 0 137.157 1.794 50 0 in-vitro ADAARN Fc1ccc2c[nH]nc2c1F 75903308 169084763 /nfs/dbraw/zinc/08/47/63/169084763.db2.gz QSIDYFNVUPPDES-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN Fc1ccc2c[nH]nc2c1 14984745 169084777 /nfs/dbraw/zinc/08/47/77/169084777.db2.gz CFMZDEQEVCDMRN-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc([C@H]2C[NH2+]CCO2)cc1F 37405089 169084800 /nfs/dbraw/zinc/08/48/00/169084800.db2.gz VPRWAYIZWAKYTD-SNVBAGLBSA-N 0 0 199.200 1.626 50 0 in-vitro ADAARN Fc1ccc([C@H]2C[NH2+]CCN2)cc1 32499137 169084812 /nfs/dbraw/zinc/08/48/12/169084812.db2.gz NZAKSEMIIIZYEM-SNVBAGLBSA-N 0 0 180.226 1.060 50 0 ADAARN Fc1ccc2[nH]cnc2c1F 4243027 169084820 /nfs/dbraw/zinc/08/48/20/169084820.db2.gz JNEWVMQNHBQHHL-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN Fc1ccc2[nH]cnc2c1 32497100 169084846 /nfs/dbraw/zinc/08/48/46/169084846.db2.gz ZDSUKNAKOLBIPX-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc2c(c1)NCCO2 16083052 169084889 /nfs/dbraw/zinc/08/48/89/169084889.db2.gz FQKORLPTBCMNGR-UHFFFAOYSA-N 0 0 153.156 1.630 50 0 ADAARN Fc1ccc2c(n1)CCN2 18532049 169084898 /nfs/dbraw/zinc/08/48/98/169084898.db2.gz BSOQWCXQFLCYSF-UHFFFAOYSA-N 0 0 138.145 1.189 50 0 ADAARN Fc1ccc([C@H]2C[NH2+]CCO2)cc1 11803011 169084986 /nfs/dbraw/zinc/08/49/86/169084986.db2.gz MPFUBIGEMDOEIW-SNVBAGLBSA-N 0 0 181.210 1.487 50 0 in-vitro ADAARN Fc1ccc([C@@H]2COCCN2)cc1 2513107 169085000 /nfs/dbraw/zinc/08/50/00/169085000.db2.gz VURZDWDKDQRYTJ-JTQLQIEISA-N 0 0 181.210 1.487 50 0 in-vitro ADAARN Fc1ccc([C@H]2C[NH2+]CCO2)c(F)c1 37405087 169085017 /nfs/dbraw/zinc/08/50/17/169085017.db2.gz ZFZKCZYADBGBHY-SNVBAGLBSA-N 0 0 199.200 1.626 50 0 in-vitro ADAARN Fc1ccc2c(c1)OCCO2 39233564 169085137 /nfs/dbraw/zinc/08/51/37/169085137.db2.gz IWBRMEJPAIVOFZ-UHFFFAOYSA-N 0 0 154.140 1.597 50 0 in-vitro ADAARN Fc1cccc(Cl)n1 2149727 169085366 /nfs/dbraw/zinc/08/53/66/169085366.db2.gz LXOHKRGLGLETIJ-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1cccc(OC2C[NH2+]C2)c1 34577809 169085402 /nfs/dbraw/zinc/08/54/02/169085402.db2.gz FZIITHAOPCRHAB-UHFFFAOYSA-N 0 0 167.183 1.176 50 0 ADAARN Fc1ccc2nsnc2c1 71450 169085430 /nfs/dbraw/zinc/08/54/30/169085430.db2.gz LNZHAYNBUMVVBK-UHFFFAOYSA-N 0 0 154.169 1.830 50 0 in-vitro ADAARN Fc1cccc(CC2OCCO2)c1 2529075 169085454 /nfs/dbraw/zinc/08/54/54/169085454.db2.gz GOLHCIYPANJQAL-UHFFFAOYSA-N 0 0 182.194 1.741 50 0 ADAARN Fc1cccc(OC(F)F)n1 16158729 169085559 /nfs/dbraw/zinc/08/55/59/169085559.db2.gz IACWJJQKDUBNHE-UHFFFAOYSA-N 0 0 163.098 1.822 50 0 in-vitro ADAARN Fc1cccc([C@@H]2C[NH2+]CCN2)c1 38532204 169085590 /nfs/dbraw/zinc/08/55/90/169085590.db2.gz AWAUULFUTVPSTI-JTQLQIEISA-N 0 0 180.226 1.060 50 0 in-vitro ADAARN Fc1cccc(N2CCCC2)n1 38575734 169085653 /nfs/dbraw/zinc/08/56/53/169085653.db2.gz DITJTHCVPDLQAT-UHFFFAOYSA-N 0 0 166.199 1.821 50 0 ADAARN Fc1cccc(COn2ccnc2)c1 4002908 169085783 /nfs/dbraw/zinc/08/57/83/169085783.db2.gz YSQAMBSXKIQWJY-UHFFFAOYSA-N 0 0 192.193 1.651 50 0 ADAARN Fc1cccc(Br)n1 2384085 169086021 /nfs/dbraw/zinc/08/60/21/169086021.db2.gz ZIDIKYIZXMYHAW-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1cccc(CN2CCOCC2)c1 19635171 169086052 /nfs/dbraw/zinc/08/60/52/169086052.db2.gz CDBLCTFHNBQXJS-UHFFFAOYSA-N 0 0 195.237 1.658 50 0 ADAARN Fc1cccc(F)c1 388529 169086298 /nfs/dbraw/zinc/08/62/98/169086298.db2.gz UEMGWPRHOOEKTA-UHFFFAOYSA-N 0 0 114.094 1.965 50 0 in-vitro ADAARN Fc1cccc(C2N=NC(=S)N2)c1 20158932 169086312 /nfs/dbraw/zinc/08/63/12/169086312.db2.gz AEONTSBVCLDDLE-UHFFFAOYSA-N 0 0 195.222 1.900 50 0 ADAARN Fc1ccc2nnn(C3CC3)c2c1 85476991 169086431 /nfs/dbraw/zinc/08/64/31/169086431.db2.gz APVNCXZNFSZHQH-UHFFFAOYSA-N 0 0 177.182 1.905 50 0 in-vitro ADAARN Fc1cccc(CNC2COC2)c1 71792155 169086451 /nfs/dbraw/zinc/08/64/51/169086451.db2.gz WRIFUSYZPCCAHO-UHFFFAOYSA-N 0 0 181.210 1.314 50 0 ADAARN Fc1cccc(-c2ncon2)c1 95942409 169086501 /nfs/dbraw/zinc/08/65/01/169086501.db2.gz SQHQKHGSNYSZMC-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 ADAARN Fc1cccc([C@@H]2C[NH2+]CCO2)c1 37405060 169086506 /nfs/dbraw/zinc/08/65/06/169086506.db2.gz OLENKPLLMGPQSX-JTQLQIEISA-N 0 0 181.210 1.487 50 0 in-vitro ADAARN Fc1cccc(F)n1 388533 169086612 /nfs/dbraw/zinc/08/66/12/169086612.db2.gz MBTGBRYMJKYYOE-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 in-vitro ADAARN Fc1ccc2ocnc2c1 16159802 169086614 /nfs/dbraw/zinc/08/66/14/169086614.db2.gz ZRMPAEOUOPNNPZ-UHFFFAOYSA-N 0 0 137.113 1.967 50 0 in-vitro ADAARN Fc1cccc(-n2ccnc2)n1 40712302 169086627 /nfs/dbraw/zinc/08/66/27/169086627.db2.gz YOUCELIDCKBNDN-UHFFFAOYSA-N 0 0 163.155 1.406 50 0 in-vitro ADAARN Fc1cccc(-c2nnco2)c1 6092419 169086639 /nfs/dbraw/zinc/08/66/39/169086639.db2.gz LXPMVAYGVNNNIB-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 in-vitro ADAARN Fc1cccc(N2CC(F)(F)C2)n1 169725402 169086649 /nfs/dbraw/zinc/08/66/49/169086649.db2.gz IMRPZPOKJAFGGE-UHFFFAOYSA-N 0 0 188.152 1.676 50 0 ADAARN Fc1ccc2nnc(Cl)n2c1 95627208 169086806 /nfs/dbraw/zinc/08/68/06/169086806.db2.gz KWGGAZPXZUIPLH-UHFFFAOYSA-N 0 0 171.562 1.522 50 0 ADAARN Fc1ccc2n[nH]nc2c1 32175158 169086814 /nfs/dbraw/zinc/08/68/14/169086814.db2.gz SYGGDXKMRDPIKQ-UHFFFAOYSA-N 0 0 137.117 1.097 50 0 in-vitro ADAARN Fc1cccc(-c2nc[nH]n2)c1 62718983 169086865 /nfs/dbraw/zinc/08/68/65/169086865.db2.gz RFFDELXTQCRWKB-UHFFFAOYSA-N 0 0 163.155 1.611 50 0 ADAARN Fc1cccc([C@@H]2COCCN2)c1 71498623 169087163 /nfs/dbraw/zinc/08/71/63/169087163.db2.gz HEADMLCVFDCVMU-JTQLQIEISA-N 0 0 181.210 1.487 50 0 ADAARN Fc1ccccc1 967759 169087323 /nfs/dbraw/zinc/08/73/23/169087323.db2.gz PYLWMHQQBFSUBP-UHFFFAOYSA-N 0 0 96.104 1.826 50 0 in-vitro ADAARN Fc1ccccc1CN1CCOCC1 19634983 169087471 /nfs/dbraw/zinc/08/74/71/169087471.db2.gz KBLSNWYPBSQSPD-UHFFFAOYSA-N 0 0 195.237 1.658 50 0 ADAARN Fc1ccccc1N1CN=NC1=S 13140513 169087494 /nfs/dbraw/zinc/08/74/94/169087494.db2.gz JKTQSJLNEDZVAK-UHFFFAOYSA-N 0 0 195.222 1.695 50 0 in-vitro ADAARN Fc1ccccc1C1(F)CNC1 95347540 169087503 /nfs/dbraw/zinc/08/75/03/169087503.db2.gz VPFGEHGRVYWWEK-UHFFFAOYSA-N 0 0 169.174 1.594 50 0 in-vitro ADAARN Fc1cccc2nonc12 2576406 169087512 /nfs/dbraw/zinc/08/75/12/169087512.db2.gz QKZQJBBZKDVVFI-UHFFFAOYSA-N 0 0 138.101 1.362 50 0 in-vitro ADAARN Fc1ccccc1CC1OCCO1 2529074 169087526 /nfs/dbraw/zinc/08/75/26/169087526.db2.gz VQIMXWOVHDDRQQ-UHFFFAOYSA-N 0 0 182.194 1.741 50 0 ADAARN Fc1ccccc1O[C@@H]1CCOC1 82865129 169087534 /nfs/dbraw/zinc/08/75/34/169087534.db2.gz GSEIQOAFWDKGHK-MRVPVSSYSA-N 0 0 182.194 1.993 50 0 ADAARN Fc1cccc2c1OCCN2 16083050 169087536 /nfs/dbraw/zinc/08/75/36/169087536.db2.gz TUSAJTKBOABBTR-UHFFFAOYSA-N 0 0 153.156 1.630 50 0 in-vitro ADAARN Fc1ccccc1F 164418 169087554 /nfs/dbraw/zinc/08/75/54/169087554.db2.gz GOYDNIKZWGIXJT-UHFFFAOYSA-N 0 0 114.094 1.965 50 0 in-vitro ADAARN Fc1cccc2nccn12 14982821 169087569 /nfs/dbraw/zinc/08/75/69/169087569.db2.gz RGGYXWXQEYLHNF-UHFFFAOYSA-N 0 0 136.129 1.473 50 0 in-vitro ADAARN Fc1cccc2c[nH]nc12 14985760 169087588 /nfs/dbraw/zinc/08/75/88/169087588.db2.gz FQNFMARSNKXCAF-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccccc1CNC1COC1 76605041 169087690 /nfs/dbraw/zinc/08/76/90/169087690.db2.gz JFTZECJZUHUDCA-UHFFFAOYSA-N 0 0 181.210 1.314 50 0 ADAARN Fc1cccc2cncnc12 24602499 169087708 /nfs/dbraw/zinc/08/77/08/169087708.db2.gz FSWOSHZISJOLKF-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 ADAARN Fc1ccccc1-c1nnc[nH]1 79792881 169087743 /nfs/dbraw/zinc/08/77/43/169087743.db2.gz KHBZSRUEXQMPOS-UHFFFAOYSA-N 0 0 163.155 1.611 50 0 ADAARN Fc1cccc2n[nH]cc12 14983432 169087889 /nfs/dbraw/zinc/08/78/89/169087889.db2.gz YTNDJUBXSVSRQK-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1cccc2c1OCO2 34743227 169087959 /nfs/dbraw/zinc/08/79/59/169087959.db2.gz XZOPYMLLBJNBKK-UHFFFAOYSA-N 0 0 140.113 1.554 50 0 in-vitro ADAARN Fc1cccc2c1NCC2 19948152 169087976 /nfs/dbraw/zinc/08/79/76/169087976.db2.gz AGJTUVBSTFSZFY-UHFFFAOYSA-N 0 0 137.157 1.794 50 0 in-vitro ADAARN Fc1ccccc1C1N=NC(=S)N1 6557542 169087986 /nfs/dbraw/zinc/08/79/86/169087986.db2.gz UOUUROSHCZTVFN-UHFFFAOYSA-N 0 0 195.222 1.900 50 0 in-vitro ADAARN Fc1cccc2[nH]cnc12 5479669 169088066 /nfs/dbraw/zinc/08/80/66/169088066.db2.gz QUQMWOHZXVXIBI-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1cccc2c1NCCO2 24625911 169088072 /nfs/dbraw/zinc/08/80/72/169088072.db2.gz GAQHKLQOTXHQIC-UHFFFAOYSA-N 0 0 153.156 1.630 50 0 ADAARN Fc1cccc([C@H]2COCCN2)c1 71498626 169088089 /nfs/dbraw/zinc/08/80/89/169088089.db2.gz HEADMLCVFDCVMU-SNVBAGLBSA-N 0 0 181.210 1.487 50 0 ADAARN Fc1ccccc1O[C@H]1CCOC1 82865130 169088293 /nfs/dbraw/zinc/08/82/93/169088293.db2.gz GSEIQOAFWDKGHK-QMMMGPOBSA-N 0 0 182.194 1.993 50 0 ADAARN Fc1ccccc1-c1ncon1 95496072 169088335 /nfs/dbraw/zinc/08/83/35/169088335.db2.gz JKTBRZWKBUBMQT-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 ADAARN Fc1cccc2c1CCN2 16083046 169088397 /nfs/dbraw/zinc/08/83/97/169088397.db2.gz CMQOXZRRFDMQKY-UHFFFAOYSA-N 0 0 137.157 1.794 50 0 in-vitro ADAARN Fc1cccc2ncoc12 62498428 169088398 /nfs/dbraw/zinc/08/83/98/169088398.db2.gz QTRWHOLUEQVYGR-UHFFFAOYSA-N 0 0 137.113 1.967 50 0 in-vitro ADAARN Fc1cccc2nccnc12 24602556 169088476 /nfs/dbraw/zinc/08/84/76/169088476.db2.gz DSCYVCLBSVVQDH-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 ADAARN Fc1cccnc1N1CCCC1 38537256 169088734 /nfs/dbraw/zinc/08/87/34/169088734.db2.gz FLXRRBDRRRZNHQ-UHFFFAOYSA-N 0 0 166.199 1.821 50 0 in-vitro ADAARN Fc1cccnc1Br 2598979 169088773 /nfs/dbraw/zinc/08/87/73/169088773.db2.gz IFGLECYAEGYLSJ-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1ccnc(F)c1 2599002 169088812 /nfs/dbraw/zinc/08/88/12/169088812.db2.gz WLAKUAILRGATSL-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 in-vitro ADAARN Fc1ccnc2cc[nH]c12 89221118 169088819 /nfs/dbraw/zinc/08/88/19/169088819.db2.gz XLBBXUMHNZATJN-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 ADAARN Fc1cncnc1Cl 15444654 169088833 /nfs/dbraw/zinc/08/88/33/169088833.db2.gz APSSAJKZELMQNM-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 in-vitro ADAARN Fc1ccnc(Cl)c1 2525818 169088837 /nfs/dbraw/zinc/08/88/37/169088837.db2.gz FGSAQRJRWCZLOB-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1nc(Cl)c2nc[nH]c2n1 6585256 169088883 /nfs/dbraw/zinc/08/88/83/169088883.db2.gz UNRIYCIDCQDGQE-UHFFFAOYSA-N 0 0 172.550 1.145 50 0 in-vivo ADAARN Fc1cccnc1NCc1cc[nH]n1 54700740 169088893 /nfs/dbraw/zinc/08/88/93/169088893.db2.gz OAPPLJRAAQLJEH-UHFFFAOYSA-N 0 0 192.197 1.556 50 0 in-vitro ADAARN Fc1ccsc1 39934118 169088931 /nfs/dbraw/zinc/08/89/31/169088931.db2.gz WPAQIMRFMFRJTP-UHFFFAOYSA-N 0 0 102.133 1.887 50 0 in-vitro ADAARN Fc1cncc(F)c1 2529895 169088932 /nfs/dbraw/zinc/08/89/32/169088932.db2.gz WRXAZPPGFLETFR-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 in-vitro ADAARN Fc1cnc(Cl)nc1 2510623 169088934 /nfs/dbraw/zinc/08/89/34/169088934.db2.gz AGYUQBNABXVWMS-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 in-vitro ADAARN Fc1ccccn1 1680673 169089005 /nfs/dbraw/zinc/08/90/05/169089005.db2.gz MTAODLNXWYIKSO-UHFFFAOYSA-N 0 0 97.092 1.221 50 0 in-vitro ADAARN Fc1cnc(Cl)c2nccnc12 95628633 169089008 /nfs/dbraw/zinc/08/90/08/169089008.db2.gz USDIRSJFHPHMAS-UHFFFAOYSA-N 0 0 183.573 1.817 50 0 in-vitro ADAARN Fc1n[nH]c2ccccc12 26053257 169089012 /nfs/dbraw/zinc/08/90/12/169089012.db2.gz PYWAWXBVLNWBDP-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 ADAARN Fc1ccccc1[C@H]1COCCN1 11803309 169089033 /nfs/dbraw/zinc/08/90/33/169089033.db2.gz DTLPOEHMACVZTQ-SNVBAGLBSA-N 0 0 181.210 1.487 50 0 ADAARN Fc1cncc(N2CCCC2)c1 95081228 169089037 /nfs/dbraw/zinc/08/90/37/169089037.db2.gz ZNBPUEFFDGTIHE-UHFFFAOYSA-N 0 0 166.199 1.821 50 0 ADAARN Fc1cccnc1F 2598987 169089048 /nfs/dbraw/zinc/08/90/48/169089048.db2.gz OGVLEPMNNPZAPS-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 ADAARN Fc1nc(Cl)cc(Cl)n1 32206334 169089057 /nfs/dbraw/zinc/08/90/57/169089057.db2.gz CDAHLYYMEOOLNZ-UHFFFAOYSA-N 0 0 166.970 1.923 50 0 in-vitro ADAARN Fc1cncc2cc[nH]c12 44700050 169089083 /nfs/dbraw/zinc/08/90/83/169089083.db2.gz NZTLFCZYNVBVKQ-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1cncc(C(F)(F)F)n1 95704695 169089114 /nfs/dbraw/zinc/08/91/14/169089114.db2.gz CBGKNSVUMVRDGA-UHFFFAOYSA-N 0 0 166.077 1.635 50 0 ADAARN Fc1ccccc1[C@@H]1COCCN1 11803307 169089122 /nfs/dbraw/zinc/08/91/22/169089122.db2.gz DTLPOEHMACVZTQ-JTQLQIEISA-N 0 0 181.210 1.487 50 0 ADAARN Fc1ccncc1Br 2598963 169089176 /nfs/dbraw/zinc/08/91/76/169089176.db2.gz PKYADCLPLQPPKK-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1cnccc1Br 2598039 169089209 /nfs/dbraw/zinc/08/92/09/169089209.db2.gz QBLOMVIUENUOJY-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1cccnc1N1CCSC1 169725331 169089230 /nfs/dbraw/zinc/08/92/30/169089230.db2.gz LXNLMGHZBRURTD-UHFFFAOYSA-N 0 0 184.239 1.731 50 0 ADAARN Fc1cnc(Cl)nc1NC1CC1 4786578 169089232 /nfs/dbraw/zinc/08/92/32/169089232.db2.gz QEMIWJUDZORNEP-UHFFFAOYSA-N 0 0 187.605 1.843 50 0 ADAARN Fc1cncc(NCc2cc[nH]n2)c1 300872728 169089277 /nfs/dbraw/zinc/08/92/77/169089277.db2.gz KGONFSZSTITKQY-UHFFFAOYSA-N 0 0 192.197 1.556 50 0 ADAARN Fc1ccncc1F 2599070 169089326 /nfs/dbraw/zinc/08/93/26/169089326.db2.gz JSXCLIYVGKBOOI-UHFFFAOYSA-N 0 0 115.082 1.360 50 0 in-vitro ADAARN Fc1cnc2ccccc2n1 39121622 169089341 /nfs/dbraw/zinc/08/93/41/169089341.db2.gz RWYDWNBCELWNLD-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 ADAARN Fc1cnc2c(c1)CCCO2 66054197 169089379 /nfs/dbraw/zinc/08/93/79/169089379.db2.gz MCXSFGHZAJNSIA-UHFFFAOYSA-N 0 0 153.156 1.546 50 0 in-vitro ADAARN Fc1ccncc1Cl 2540648 169089395 /nfs/dbraw/zinc/08/93/95/169089395.db2.gz UKQHXVNMBBOXMF-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1cccn2ccnc12 26894738 169089437 /nfs/dbraw/zinc/08/94/37/169089437.db2.gz ITBDFOMJMRICLZ-UHFFFAOYSA-N 0 0 136.129 1.473 50 0 in-vitro ADAARN Fc1cncc(Cl)n1 95775934 169089444 /nfs/dbraw/zinc/08/94/44/169089444.db2.gz OOUBPXBCQPEKOA-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 ADAARN Fc1ccncc1 2525804 169089450 /nfs/dbraw/zinc/08/94/50/169089450.db2.gz TTYVECQWCUJXCS-UHFFFAOYSA-N 0 0 97.092 1.221 50 0 in-vitro ADAARN Fc1cnc2c[nH]nc2c1 145979157 169089452 /nfs/dbraw/zinc/08/94/52/169089452.db2.gz QFYCGESRMOOOPP-UHFFFAOYSA-N 0 0 137.117 1.097 50 0 ADAARN Fc1cncc(N2CC(F)(F)C2)c1 169725437 169089472 /nfs/dbraw/zinc/08/94/72/169089472.db2.gz CSYKDULLBRSEKJ-UHFFFAOYSA-N 0 0 188.152 1.676 50 0 ADAARN Fc1cnc2cc[nH]c2c1 18615533 169089524 /nfs/dbraw/zinc/08/95/24/169089524.db2.gz CVGJTKLSMRMEOX-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1cnc(Cl)nc1Cl 1696262 169089538 /nfs/dbraw/zinc/08/95/38/169089538.db2.gz WHPFEQUEHBULBW-UHFFFAOYSA-N 0 0 166.970 1.923 50 0 in-vitro ADAARN Fc1ccnc(N2CCSC2)c1 169725406 169089541 /nfs/dbraw/zinc/08/95/41/169089541.db2.gz TUZYJLZYJWKHBF-UHFFFAOYSA-N 0 0 184.239 1.731 50 0 ADAARN Fc1cccnc1NC1CC1 54700471 169089570 /nfs/dbraw/zinc/08/95/70/169089570.db2.gz QWRCHSYGFFFXHY-UHFFFAOYSA-N 0 0 152.172 1.795 50 0 ADAARN Fc1cncc(Br)c1 336455 169089580 /nfs/dbraw/zinc/08/95/80/169089580.db2.gz HNNNBQRRIHKFLI-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1cncc2[nH]ccc12 82410892 169089583 /nfs/dbraw/zinc/08/95/83/169089583.db2.gz JCEHYFFOPVMPKB-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 ADAARN Fc1cccnc1Cl 2384113 169089587 /nfs/dbraw/zinc/08/95/87/169089587.db2.gz SVAZIMBLBHOVIR-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1ccnc2[nH]ccc12 14984908 169089588 /nfs/dbraw/zinc/08/95/88/169089588.db2.gz YZTWCWYRUCKWDR-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1cccnc1N1CC(F)(F)C1 169725329 169089606 /nfs/dbraw/zinc/08/96/06/169089606.db2.gz NXBLQZOHPVQJDI-UHFFFAOYSA-N 0 0 188.152 1.676 50 0 ADAARN Fc1cnc(F)c(F)c1 2585569 169089617 /nfs/dbraw/zinc/08/96/17/169089617.db2.gz JKVOXNTXYMXDHN-UHFFFAOYSA-N 0 0 133.072 1.499 50 0 in-vitro ADAARN Fc1cnc(Cl)cn1 32168754 169089629 /nfs/dbraw/zinc/08/96/29/169089629.db2.gz GQXQZXMCYFHHOO-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 ADAARN Fc1cncc(Cl)c1 2547814 169089638 /nfs/dbraw/zinc/08/96/38/169089638.db2.gz LTILYPOSFJLPSK-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1cnc(C(F)(F)F)cn1 85667190 169089641 /nfs/dbraw/zinc/08/96/41/169089641.db2.gz LDFYMGRDKCHQRZ-UHFFFAOYSA-N 0 0 166.077 1.635 50 0 ADAARN Fc1ccn2ccnc2c1 18559912 169089687 /nfs/dbraw/zinc/08/96/87/169089687.db2.gz DVDXNVNBHVEIOD-UHFFFAOYSA-N 0 0 136.129 1.473 50 0 ADAARN Fc1cnc(Br)cn1 72193264 169089690 /nfs/dbraw/zinc/08/96/90/169089690.db2.gz XPWYTZGWNXDFRE-UHFFFAOYSA-N 0 0 176.976 1.378 50 0 in-vitro ADAARN Fc1ccnc(Br)c1 14982262 169089693 /nfs/dbraw/zinc/08/96/93/169089693.db2.gz AIEATTRZKVGMBO-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1cnc2[nH]ccc2c1F 75629611 169089699 /nfs/dbraw/zinc/08/96/99/169089699.db2.gz IHVZRADTOCTZIA-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 ADAARN Fc1cnc(Br)nc1 14989449 169089708 /nfs/dbraw/zinc/08/97/08/169089708.db2.gz ANSMRNCOBLTNBO-UHFFFAOYSA-N 0 0 176.976 1.378 50 0 in-vitro ADAARN Fc1cnc2[nH]ccc2c1 14400996 169089732 /nfs/dbraw/zinc/08/97/32/169089732.db2.gz BALBNSFYMXBWNM-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1ccc[nH]c1=S 54700332 169089739 /nfs/dbraw/zinc/08/97/39/169089739.db2.gz CXOVSPPEBNMIGI-UHFFFAOYSA-N 0 0 129.159 1.509 50 0 in-vitro ADAARN Fc1cnc2n[nH]cc2c1 18556297 169089746 /nfs/dbraw/zinc/08/97/46/169089746.db2.gz HNOJSDJMLDYOIK-UHFFFAOYSA-N 0 0 137.117 1.097 50 0 in-vitro ADAARN Fc1cncc(N2CCSC2)c1 169725439 169089762 /nfs/dbraw/zinc/08/97/62/169089762.db2.gz MTNRYNUEHIMSTJ-UHFFFAOYSA-N 0 0 184.239 1.731 50 0 ADAARN Fc1cccnc1 1680674 169089778 /nfs/dbraw/zinc/08/97/78/169089778.db2.gz CELKOWQJPVJKIL-UHFFFAOYSA-N 0 0 97.092 1.221 50 0 in-vitro ADAARN Fc1cncnc1Br 37593659 169089823 /nfs/dbraw/zinc/08/98/23/169089823.db2.gz PPJOFMHOVLXHPA-UHFFFAOYSA-N 0 0 176.976 1.378 50 0 ADAARN Fc1cnc(NC2CC2)nc1 72194581 169089826 /nfs/dbraw/zinc/08/98/26/169089826.db2.gz PHCHUNGXFSOPPJ-UHFFFAOYSA-N 0 0 153.160 1.190 50 0 ADAARN Fc1cnccc1Cl 2598038 169089877 /nfs/dbraw/zinc/08/98/77/169089877.db2.gz BEQUUSCRAKEKQM-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1nc(Cl)cs1 39134649 169089904 /nfs/dbraw/zinc/08/99/04/169089904.db2.gz RFTBSLJGUKLVJF-UHFFFAOYSA-N 0 0 137.566 1.936 50 0 in-vitro ADAARN Fc1cccnc1OC(F)F 91362266 169089910 /nfs/dbraw/zinc/08/99/10/169089910.db2.gz HCRIQCJACJIQPE-UHFFFAOYSA-N 0 0 163.098 1.822 50 0 ADAARN Fc1cncc(F)c1F 14983676 169089918 /nfs/dbraw/zinc/08/99/18/169089918.db2.gz OCKWONYIDVFISR-UHFFFAOYSA-N 0 0 133.072 1.499 50 0 in-vitro ADAARN Fc1cncc(Br)n1 45329606 169089929 /nfs/dbraw/zinc/08/99/29/169089929.db2.gz ZUNRJFKRWLCVSX-UHFFFAOYSA-N 0 0 176.976 1.378 50 0 ADAARN Fc1nccc(Cl)n1 32168878 169090107 /nfs/dbraw/zinc/09/01/07/169090107.db2.gz AMTOHBIHGICRIT-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 ADAARN Ic1cn[nH]c1 2046962 169090125 /nfs/dbraw/zinc/09/01/25/169090125.db2.gz LLNQWPTUJJYTTE-UHFFFAOYSA-N 0 0 193.975 1.014 50 0 in-vivo ADAARN Fc1ncc(C(F)(F)F)cn1 77012162 169090130 /nfs/dbraw/zinc/09/01/30/169090130.db2.gz QEWJTWUFYSMONN-UHFFFAOYSA-N 0 0 166.077 1.635 50 0 in-vitro ADAARN Ic1ncco1 12958172 169090141 /nfs/dbraw/zinc/09/01/41/169090141.db2.gz QIXCSHIEHGEJGB-UHFFFAOYSA-N 0 0 194.959 1.279 50 0 in-vitro ADAARN Fc1ncccc1Br 2526710 169090155 /nfs/dbraw/zinc/09/01/55/169090155.db2.gz KESUTBOSNOHAMK-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Fc1ncccc1Cl 2598988 169090173 /nfs/dbraw/zinc/09/01/73/169090173.db2.gz IHGMHTQDGNVKTA-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 ADAARN Fc1ncc(Br)c(F)n1 4198791 169090176 /nfs/dbraw/zinc/09/01/76/169090176.db2.gz UPACQRCORIQBTF-UHFFFAOYSA-N 0 0 194.966 1.517 50 0 in-vitro ADAARN Ic1cnoc1 35322857 169090183 /nfs/dbraw/zinc/09/01/83/169090183.db2.gz BKACOOKVHZFHEW-UHFFFAOYSA-N 0 0 194.959 1.279 50 0 in-vitro ADAARN Fc1nc(F)c(F)c(F)n1 6090883 169090187 /nfs/dbraw/zinc/09/01/87/169090187.db2.gz KZMWBUVUQLGBBP-UHFFFAOYSA-N 0 0 152.050 1.033 50 0 in-vitro ADAARN Fc1ncnc2ccccc12 6117745 169090205 /nfs/dbraw/zinc/09/02/05/169090205.db2.gz WDTKVHIQJVALDS-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 in-vitro ADAARN Fc1ncc(Cl)cn1 32168728 169090215 /nfs/dbraw/zinc/09/02/15/169090215.db2.gz ANIAJJKRVHGEKW-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 ADAARN Fc1nnc(F)c(F)c1F 2540414 169090250 /nfs/dbraw/zinc/09/02/50/169090250.db2.gz WZGAMTYFRMRZNL-UHFFFAOYSA-N 0 0 152.050 1.033 50 0 ADAARN Fc1nccc2[nH]ccc12 44700115 169090253 /nfs/dbraw/zinc/09/02/53/169090253.db2.gz CTVKAOMGIGAVEO-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN Fc1nccnc1C(F)(F)F 91252219 169090269 /nfs/dbraw/zinc/09/02/69/169090269.db2.gz RUIDOFURNVRTHF-UHFFFAOYSA-N 0 0 166.077 1.635 50 0 ADAARN Ic1ccco1 35822660 169090278 /nfs/dbraw/zinc/09/02/78/169090278.db2.gz ICWZZNUEYMBBRB-UHFFFAOYSA-N 0 0 193.971 1.884 50 0 ADAARN Ic1ncc[nH]1 2531019 169090291 /nfs/dbraw/zinc/09/02/91/169090291.db2.gz MHHDMDLNVVCTAJ-UHFFFAOYSA-N 0 0 193.975 1.014 50 0 in-vitro ADAARN Fc1nc[nH]c1Br 247645533 169090300 /nfs/dbraw/zinc/09/03/00/169090300.db2.gz KAXNXHFZJJJBNB-UHFFFAOYSA-N 0 0 164.965 1.311 50 0 ADAARN Fc1nc2ccccc2nc1F 6118699 169090325 /nfs/dbraw/zinc/09/03/25/169090325.db2.gz NGEVWMRKYXCRMF-UHFFFAOYSA-N 0 0 166.130 1.908 50 0 ADAARN Fc1nccs1 95931709 169090344 /nfs/dbraw/zinc/09/03/44/169090344.db2.gz KQTIMOAWZBAJLH-UHFFFAOYSA-N 0 0 103.121 1.282 50 0 ADAARN Fc1nc(F)c(F)c(F)c1F 1845797 169090363 /nfs/dbraw/zinc/09/03/63/169090363.db2.gz XTGOWLIKIQLYRG-UHFFFAOYSA-N 0 0 169.052 1.777 50 0 in-vitro ADAARN Fc1ncccc1OC(F)F 83141837 169090375 /nfs/dbraw/zinc/09/03/75/169090375.db2.gz OQYGGZDBOLILOK-UHFFFAOYSA-N 0 0 163.098 1.822 50 0 in-vitro ADAARN Fc1ncc(Cl)c(F)n1 2540176 169090394 /nfs/dbraw/zinc/09/03/94/169090394.db2.gz XZSZSTCLQANXKU-UHFFFAOYSA-N 0 0 150.515 1.408 50 0 in-vitro ADAARN Ic1c[nH]cn1 4244878 169090416 /nfs/dbraw/zinc/09/04/16/169090416.db2.gz BHCMXJKPZOPRNN-UHFFFAOYSA-N 0 0 193.975 1.014 50 0 in-vitro ADAARN Fc1ncc(Br)cn1 4198784 169090430 /nfs/dbraw/zinc/09/04/30/169090430.db2.gz CTWZYPZCDJKBRS-UHFFFAOYSA-N 0 0 176.976 1.378 50 0 in-vitro ADAARN Fc1nnc(F)n1-c1ccccc1 2540277 169090448 /nfs/dbraw/zinc/09/04/48/169090448.db2.gz FKGGDKSPULKHES-UHFFFAOYSA-N 0 0 181.145 1.546 50 0 in-vitro ADAARN Fc1nnc(F)c2ccccc12 38841433 169090487 /nfs/dbraw/zinc/09/04/87/169090487.db2.gz UCIZVQUARONJGJ-UHFFFAOYSA-N 0 0 166.130 1.908 50 0 ADAARN Fc1ncnc(F)c1Br 14628950 169090491 /nfs/dbraw/zinc/09/04/91/169090491.db2.gz XIBSHDQUWTUSAI-UHFFFAOYSA-N 0 0 194.966 1.517 50 0 ADAARN Fc1nc(F)c(Cl)c(F)n1 1845799 169090503 /nfs/dbraw/zinc/09/05/03/169090503.db2.gz GOYNRDSJTYLXBU-UHFFFAOYSA-N 0 0 168.505 1.547 50 0 in-vitro ADAARN Ic1cc[nH]n1 89224608 169090532 /nfs/dbraw/zinc/09/05/32/169090532.db2.gz RUKDVLFJSMVBLV-UHFFFAOYSA-N 0 0 193.975 1.014 50 0 in-vitro ADAARN Cc1nc(-c2ccncc2)no1 6667086 168930564 /nfs/dbraw/zinc/93/05/64/168930564.db2.gz JZIKSOZOBQKFEX-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 in-vitro ADAARN Cc1nc(-c2nnc(N)o2)cs1 43830237 168930825 /nfs/dbraw/zinc/93/08/25/168930825.db2.gz IVOVEJPYNOPFIU-UHFFFAOYSA-N 0 0 182.208 1.084 50 0 in-vitro ADAARN Cc1nc(C)c(C=O)s1 158616 168933142 /nfs/dbraw/zinc/93/31/42/168933142.db2.gz XAHWXDLKIYXDCK-UHFFFAOYSA-N 0 0 141.195 1.572 50 0 ADAARN Cc1nc(C)c(CCO)s1 71484822 168933353 /nfs/dbraw/zinc/93/33/53/168933353.db2.gz BQQBMZMSRDSGKP-UHFFFAOYSA-N 0 0 157.238 1.295 50 0 ADAARN N#CNC(=N)Nc1ccccc1 19300262 169105123 /nfs/dbraw/zinc/10/51/23/169105123.db2.gz DJYSROZOHXIMPW-UHFFFAOYSA-N 0 0 160.180 1.104 50 0 ADAARN N#CNC1=NCCCCC1 1997264 169105375 /nfs/dbraw/zinc/10/53/75/169105375.db2.gz LBZZNASGPKRVDC-UHFFFAOYSA-N 0 0 137.186 1.030 50 0 in-vitro ADAARN N#CNC(=N)C(Cl)(Cl)Cl 3124786 169105629 /nfs/dbraw/zinc/10/56/29/169105629.db2.gz HQSPMJPKBADGFZ-UHFFFAOYSA-N 0 0 186.429 1.405 50 0 ADAARN N#CNC(=N)c1cccc(Cl)c1 143280129 169105836 /nfs/dbraw/zinc/10/58/36/169105836.db2.gz XEVLLOLCCFWLQR-UHFFFAOYSA-N 0 0 179.610 1.736 50 0 ADAARN N#CNC(=N)Nc1ccc(Cl)cc1 4099709 169106139 /nfs/dbraw/zinc/10/61/39/169106139.db2.gz JMEJOUCPQDFPFK-UHFFFAOYSA-N 0 0 194.625 1.757 50 0 in-vitro ADAARN N#CNCc1ccccc1F 52832192 169106861 /nfs/dbraw/zinc/10/68/61/169106861.db2.gz DSWGHEALLSJUHC-UHFFFAOYSA-N 0 0 150.156 1.396 50 0 ADAARN N#CNc1ccc(Cl)nn1 39368538 169106885 /nfs/dbraw/zinc/10/68/85/169106885.db2.gz WUMNODZOFMYRIY-UHFFFAOYSA-N 0 0 154.560 1.023 50 0 ADAARN N#CNc1nc2ccccc2[nH]1 394716 169106946 /nfs/dbraw/zinc/10/69/46/169106946.db2.gz NYLIXUBOFQIMGV-UHFFFAOYSA-N 0 0 158.164 1.456 50 0 ADAARN N#CNc1nccc(-c2ccncc2)n1 31820991 169106975 /nfs/dbraw/zinc/10/69/75/169106975.db2.gz OQSCZZBKDURHGZ-UHFFFAOYSA-N 0 0 197.201 1.432 50 0 ADAARN N#CNCc1ccc(Cl)nc1 66324221 169107012 /nfs/dbraw/zinc/10/70/12/169107012.db2.gz AFEAKGRUQYCVME-UHFFFAOYSA-N 0 0 167.599 1.306 50 0 ADAARN N#CNCc1ccc(Cl)cc1 33506198 169107021 /nfs/dbraw/zinc/10/70/21/169107021.db2.gz QTKZRFLGAGOIBT-UHFFFAOYSA-N 0 0 166.611 1.911 50 0 ADAARN N#CNc1nccc(-c2ccco2)n1 71385374 169107029 /nfs/dbraw/zinc/10/70/29/169107029.db2.gz UFIKNZRYTNXUBU-UHFFFAOYSA-N 0 0 186.174 1.630 50 0 ADAARN N#CNc1nccc(-c2cccnc2)n1 31818552 169107039 /nfs/dbraw/zinc/10/70/39/169107039.db2.gz RKGOMPZSJASAQE-UHFFFAOYSA-N 0 0 197.201 1.432 50 0 ADAARN N#CNc1nccc(-c2ccc[nH]2)n1 36360544 169107042 /nfs/dbraw/zinc/10/70/42/169107042.db2.gz LHJYCPQNSSRAMT-UHFFFAOYSA-N 0 0 185.190 1.365 50 0 ADAARN N#CNc1ccccc1F 40537898 169107045 /nfs/dbraw/zinc/10/70/45/169107045.db2.gz HKOFCSYNFPLDFD-UHFFFAOYSA-N 0 0 136.129 1.719 50 0 in-vitro ADAARN N#CNc1nccc(-c2ccccn2)n1 32075038 169107056 /nfs/dbraw/zinc/10/70/56/169107056.db2.gz POPFCCWQCRYQGZ-UHFFFAOYSA-N 0 0 197.201 1.432 50 0 ADAARN N#CNCc1ccccc1Cl 52832100 169107060 /nfs/dbraw/zinc/10/70/60/169107060.db2.gz YDLVNCALIGQANA-UHFFFAOYSA-N 0 0 166.611 1.911 50 0 ADAARN N#CNc1cccc(F)c1 52832170 169107074 /nfs/dbraw/zinc/10/70/74/169107074.db2.gz GUERRJKMJMUHRH-UHFFFAOYSA-N 0 0 136.129 1.719 50 0 in-vitro ADAARN N#CNCc1ccc(F)cc1 52832181 169107086 /nfs/dbraw/zinc/10/70/86/169107086.db2.gz RURIUFPRSUBTIL-UHFFFAOYSA-N 0 0 150.156 1.396 50 0 ADAARN N#CNc1ccccc1 1586445 169107096 /nfs/dbraw/zinc/10/70/96/169107096.db2.gz JLXXLCJERIYMQG-UHFFFAOYSA-N 0 0 118.139 1.580 50 0 in-vitro ADAARN N#CNc1ccc(F)cc1 32174126 169107131 /nfs/dbraw/zinc/10/71/31/169107131.db2.gz LIBMQHFYQQYKQQ-UHFFFAOYSA-N 0 0 136.129 1.719 50 0 in-vitro ADAARN N#CNc1ncc2c(n1)CCCC2 71376302 169107139 /nfs/dbraw/zinc/10/71/39/169107139.db2.gz CXWNEZRQOGBDEF-UHFFFAOYSA-N 0 0 174.207 1.248 50 0 ADAARN NNc1ccnc2cc(F)ccc12 2564388 169134854 /nfs/dbraw/zinc/13/48/54/169134854.db2.gz YDBZADTUFVILJU-UHFFFAOYSA-N 0 0 177.182 1.081 50 0 ADAARN N/N=c1\ccoc2ccccc12 43763682 169134885 /nfs/dbraw/zinc/13/48/85/169134885.db2.gz BFCVHVVAUZCPRV-DHZHZOJOSA-N 0 0 160.176 1.207 50 0 ADAARN NNc1ccnc2c(Cl)cccc12 32099207 169134888 /nfs/dbraw/zinc/13/48/88/169134888.db2.gz VANOZTDHGTYAFN-UHFFFAOYSA-N 0 0 193.637 1.596 50 0 ADAARN NC(N)=CC(=O)C1CCCCC1 4203484 169136184 /nfs/dbraw/zinc/13/61/84/169136184.db2.gz RQVCJWPRUHZVIS-UHFFFAOYSA-N 0 0 168.240 1.462 50 0 ADAARN N=C(N)C(F)(F)C(F)(F)F 8698376 169136478 /nfs/dbraw/zinc/13/64/78/169136478.db2.gz UNRVJNUSAVOPFF-UHFFFAOYSA-N 0 0 162.061 1.120 50 0 in-vitro ADAARN N=C(N)C(Cl)(Cl)Cl 3864964 169136487 /nfs/dbraw/zinc/13/64/87/169136487.db2.gz FJKHRICFMSYVFL-UHFFFAOYSA-N 0 0 161.419 1.293 50 0 ADAARN N=C(N)c1cc2ccccc2o1 33866788 169139095 /nfs/dbraw/zinc/13/90/95/169139095.db2.gz PDECXGQFPNZGGZ-UHFFFAOYSA-N 0 0 160.176 1.717 50 0 in-vitro ADAARN NC(=[NH2+])c1cc(Cl)ccc1[O-] 52860348 169139543 /nfs/dbraw/zinc/13/95/43/169139543.db2.gz GUBVFXKJJWDOIP-UHFFFAOYSA-N 0 0 170.599 1.330 50 0 ADAARN NC(=[NH2+])c1c([O-])cccc1Cl 52907291 169139892 /nfs/dbraw/zinc/13/98/92/169139892.db2.gz VCHRDCJVYGINQO-UHFFFAOYSA-N 0 0 170.599 1.330 50 0 ADAARN NC(=[NH2+])c1ccc(Cl)cc1[O-] 62789145 169141078 /nfs/dbraw/zinc/14/10/78/169141078.db2.gz PISOGRKZTSDOTO-UHFFFAOYSA-N 0 0 170.599 1.330 50 0 ADAARN N=C(N)c1nc2ccccc2s1 395003 169141396 /nfs/dbraw/zinc/14/13/96/169141396.db2.gz UYCSUJHXRRURIX-UHFFFAOYSA-N 0 0 177.232 1.580 50 0 ADAARN N=C(N)c1nc(C(F)(F)F)cs1 114134529 169141425 /nfs/dbraw/zinc/14/14/25/169141425.db2.gz XIZFOIBAISVQHV-UHFFFAOYSA-N 0 0 195.169 1.446 50 0 ADAARN NC(=O)c1cc(F)ccn1 38538095 169142324 /nfs/dbraw/zinc/14/23/24/169142324.db2.gz MLTFGDXXDPAAAF-UHFFFAOYSA-N 0 0 140.117 1.104 50 0 in-vitro ADAARN NC(=O)OC[C@@H](CO)c1ccccc1 6556 169142401 /nfs/dbraw/zinc/14/24/01/169142401.db2.gz JQVQIZWJBLGVRW-SECBINFHSA-N 0 0 195.218 1.272 50 0 metabolite,world ADAARN NC(=O)[C@@H]1CCCCC1=O 499400 169142427 /nfs/dbraw/zinc/14/24/27/169142427.db2.gz VEJFDOHDNHTOHW-RXMQYKEDSA-N 0 0 141.170 1.281 50 0 ADAARN NC(=S)Nc1cccc(O)c1 6511739 169142630 /nfs/dbraw/zinc/14/26/30/169142630.db2.gz BHJYKFUCQNISJA-UHFFFAOYSA-N 0 0 168.221 1.669 50 0 in-vitro ADAARN NC1=C([N+](=O)[O-])C(=O)c2ccccc21 100693243 169142805 /nfs/dbraw/zinc/14/28/05/169142805.db2.gz KCIOTIIPBWXBPL-UHFFFAOYSA-N 0 0 190.158 1.571 50 0 ADAARN NC(=S)[C@@H]1COc2ccccc2O1 4009929 169143024 /nfs/dbraw/zinc/14/30/24/169143024.db2.gz ZOHVHNZPAGHKKO-QMMMGPOBSA-N 0 0 195.243 1.733 50 0 ADAARN NC(=S)[C@H]1COc2ccccc2O1 4009926 169143295 /nfs/dbraw/zinc/14/32/95/169143295.db2.gz ZOHVHNZPAGHKKO-MRVPVSSYSA-N 0 0 195.243 1.733 50 0 ADAARN NC(=O)[C@H]1CCCCC1=O 499399 169143375 /nfs/dbraw/zinc/14/33/75/169143375.db2.gz VEJFDOHDNHTOHW-YFKPBYRVSA-N 0 0 141.170 1.281 50 0 ADAARN Nc1cc(=O)[nH]n1Cc1ccccc1 6529494 169143523 /nfs/dbraw/zinc/14/35/23/169143523.db2.gz HWGQRZMZHSEYQI-UHFFFAOYSA-N 0 0 189.218 1.741 50 0 ADAARN NC(=O)OC[C@H](CO)c1ccccc1 3612845 169143801 /nfs/dbraw/zinc/14/38/01/169143801.db2.gz JQVQIZWJBLGVRW-VIFPVBQESA-N 0 0 195.218 1.272 50 0 metabolite,world ADAARN N=C1SCC(=O)N1c1ccccc1 100699012 169144144 /nfs/dbraw/zinc/14/41/44/169144144.db2.gz YMOROMMOECIGJU-UHFFFAOYSA-N 0 0 192.243 1.701 50 0 ADAARN Nc1cn2c(n1)-c1ccccc1C2 4933787 169144566 /nfs/dbraw/zinc/14/45/66/169144566.db2.gz GVTCNNRCPBDPGQ-UHFFFAOYSA-N 0 0 171.203 1.240 50 0 ADAARN N=C1SCC(=O)N1c1cncs1 5193946 169144663 /nfs/dbraw/zinc/14/46/63/169144663.db2.gz AFYWQABSBIAPHO-UHFFFAOYSA-N 0 0 199.260 1.158 50 0 ADAARN [NH2+]=Cc1cccc(C(=O)[O-])c1O 38176087 169144830 /nfs/dbraw/zinc/14/48/30/169144830.db2.gz LYCHQCXANCLPED-UHFFFAOYSA-N 0 0 165.148 1.088 50 0 ADAARN N=C1NC(=O)/C(=C/c2ccco2)S1 5635792 169145106 /nfs/dbraw/zinc/14/51/06/169145106.db2.gz NCXZSLKNRQCDMA-XQRVVYSFSA-N 0 0 194.215 1.418 50 0 ADAARN Nc1csc(N2CCCCC2)n1 5843381 169145159 /nfs/dbraw/zinc/14/51/59/169145159.db2.gz GKMGAXMEYGUKFV-UHFFFAOYSA-N 0 0 183.280 1.552 50 0 ADAARN N=c1oc2ccccc2cc1C(N)=O 3897514 169145342 /nfs/dbraw/zinc/14/53/42/169145342.db2.gz APPXOPKWRCEMGW-UHFFFAOYSA-N 0 0 188.186 1.011 50 0 ADAARN N=C1NC(=O)/C(=C\c2ccco2)S1 4357465 169145389 /nfs/dbraw/zinc/14/53/89/169145389.db2.gz NCXZSLKNRQCDMA-GQCTYLIASA-N 0 0 194.215 1.418 50 0 ADAARN Nc1csc(N2CCCC2)n1 337348 169145473 /nfs/dbraw/zinc/14/54/73/169145473.db2.gz OYIMJDAPPQTBPO-UHFFFAOYSA-N 0 0 169.253 1.162 50 0 ADAARN N=C1SCC(=O)N1c1nccs1 100016708 169145551 /nfs/dbraw/zinc/14/55/51/169145551.db2.gz GDPIJFOHIJJASY-UHFFFAOYSA-N 0 0 199.260 1.158 50 0 ADAARN NC(=O)/C=C/c1cccc(F)c1 25723331 169145791 /nfs/dbraw/zinc/14/57/91/169145791.db2.gz DKGHNLLBYRFJRC-SNAWJCMRSA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)/C=C\c1cccs1 31332876 169145893 /nfs/dbraw/zinc/14/58/93/169145893.db2.gz AEKLLKXWNJVXKT-ARJAWSKDSA-N 0 0 153.206 1.247 50 0 in-vitro ADAARN NC(=O)/C=C/c1ccc(F)cc1F 44258718 169145993 /nfs/dbraw/zinc/14/59/93/169145993.db2.gz NXKGMKYVIPCNBR-DUXPYHPUSA-N 0 0 183.157 1.463 50 0 ADAARN NC(=O)C(Cl)=C(Cl)Cl 1733712 169146077 /nfs/dbraw/zinc/14/60/77/169146077.db2.gz BJVAUAPBLDCULS-UHFFFAOYSA-N 0 0 174.414 1.357 50 0 ADAARN NC(=O)/C=C/c1ccc(F)cc1 512755 169146087 /nfs/dbraw/zinc/14/60/87/169146087.db2.gz PNUAPSQYVPLFAN-ZZXKWVIFSA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)/C=C\c1ccc(Cl)cc1 20231164 169146096 /nfs/dbraw/zinc/14/60/96/169146096.db2.gz PWXPFYVNYKVJBW-UTCJRWHESA-N 0 0 181.622 1.839 50 0 in-vitro ADAARN NC(=O)/C=C\c1ccccc1F 35677764 169146133 /nfs/dbraw/zinc/14/61/33/169146133.db2.gz CHBKESIDCKQXLG-WAYWQWQTSA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)C1(Cl)CCCCC1 1594368 169146265 /nfs/dbraw/zinc/14/62/65/169146265.db2.gz BUAANKTWFUEEKM-UHFFFAOYSA-N 0 0 161.632 1.413 50 0 ADAARN NC(=O)/C=C/c1ccc(F)c(Cl)c1 37387400 169146447 /nfs/dbraw/zinc/14/64/47/169146447.db2.gz AHLRJSRVBRGHLF-DUXPYHPUSA-N 0 0 199.612 1.978 50 0 ADAARN NC(=O)/C=C\c1ccc(F)cc1 33322192 169146571 /nfs/dbraw/zinc/14/65/71/169146571.db2.gz PNUAPSQYVPLFAN-UTCJRWHESA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)/C=C/c1ccccc1F 2783413 169146592 /nfs/dbraw/zinc/14/65/92/169146592.db2.gz CHBKESIDCKQXLG-AATRIKPKSA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)/C=C/c1cccs1 161772 169146597 /nfs/dbraw/zinc/14/65/97/169146597.db2.gz AEKLLKXWNJVXKT-ONEGZZNKSA-N 0 0 153.206 1.247 50 0 in-vitro ADAARN NC(=O)/C=C/c1ccccc1 1665286 169146603 /nfs/dbraw/zinc/14/66/03/169146603.db2.gz APEJMQOBVMLION-VOTSOKGWSA-N 0 0 147.177 1.185 50 0 biogenic,in-vitro ADAARN NC(=O)/C=C\c1cccc(F)c1 90585281 169146614 /nfs/dbraw/zinc/14/66/14/169146614.db2.gz DKGHNLLBYRFJRC-PLNGDYQASA-N 0 0 165.167 1.324 50 0 ADAARN NC(=O)/C=C/c1ccc(Cl)cc1 156277 169146719 /nfs/dbraw/zinc/14/67/19/169146719.db2.gz PWXPFYVNYKVJBW-ZZXKWVIFSA-N 0 0 181.622 1.839 50 0 in-vitro ADAARN NC(=O)/C(=C/Cl)c1ccccc1 299805381 169146756 /nfs/dbraw/zinc/14/67/56/169146756.db2.gz LGLMCVXVVHYYHG-SOFGYWHQSA-N 0 0 181.622 1.752 50 0 ADAARN NC(=O)C(F)(F)c1ccccc1 1703101 169146983 /nfs/dbraw/zinc/14/69/83/169146983.db2.gz QASPDCZPPDUIIE-UHFFFAOYSA-N 0 0 171.146 1.264 50 0 in-vitro ADAARN NC(=O)C1(c2ccc(Cl)nc2)CC1 95803045 169147388 /nfs/dbraw/zinc/14/73/88/169147388.db2.gz NWDOEOQGGNSTBX-UHFFFAOYSA-N 0 0 196.637 1.252 50 0 in-vitro ADAARN NC(=O)C1C2CC3CC(C2)CC1C3 39245127 169147406 /nfs/dbraw/zinc/14/74/06/169147406.db2.gz BSRVSOMKHIRXEZ-UHFFFAOYSA-N 0 0 179.263 1.544 50 0 in-vitro ADAARN NC(=O)C1(c2ccccc2F)CC1 64554881 169147442 /nfs/dbraw/zinc/14/74/42/169147442.db2.gz SGSJCSZZWGBCAQ-UHFFFAOYSA-N 0 0 179.194 1.343 50 0 ADAARN NC(=O)C=C1C2CC3CC(C2)CC1C3 6668184 169147449 /nfs/dbraw/zinc/14/74/49/169147449.db2.gz UBYDXQZJLFHYTH-UHFFFAOYSA-N 0 0 191.274 1.854 50 0 ADAARN NC(=O)CCCOc1ccccc1 14399878 169147466 /nfs/dbraw/zinc/14/74/66/169147466.db2.gz MQMVDWUWDVBJEH-UHFFFAOYSA-N 0 0 179.219 1.331 50 0 ADAARN NC(=O)C12CC3CC(CC(C3)C1)C2 138981 169147470 /nfs/dbraw/zinc/14/74/70/169147470.db2.gz CKBZJTAMRPPVSR-UHFFFAOYSA-N 0 0 179.263 1.688 50 0 in-vitro ADAARN NC(=O)C1(c2cccc(Cl)c2)CC1 32765675 169147480 /nfs/dbraw/zinc/14/74/80/169147480.db2.gz RWKWCWCDZUWUGE-UHFFFAOYSA-N 0 0 195.649 1.857 50 0 in-vitro ADAARN NC(=O)C1(c2cccc(F)c2)CCC1 32909576 169147486 /nfs/dbraw/zinc/14/74/86/169147486.db2.gz XSRRRSZZPISAIU-UHFFFAOYSA-N 0 0 193.221 1.733 50 0 ADAARN NC(=O)CCCOc1ccc(F)cc1 33432905 169147511 /nfs/dbraw/zinc/14/75/11/169147511.db2.gz XTZDDXIQIAMJCO-UHFFFAOYSA-N 0 0 197.209 1.470 50 0 in-vitro ADAARN NC(=O)CC1CCCCCC1 4692302 169147550 /nfs/dbraw/zinc/14/75/50/169147550.db2.gz FQBZMMPADIELKP-UHFFFAOYSA-N 0 0 155.241 1.832 50 0 in-vitro ADAARN NC(=O)C1CCCCCC1 5133718 169147602 /nfs/dbraw/zinc/14/76/02/169147602.db2.gz QJVFPOMUIKCQED-UHFFFAOYSA-N 0 0 141.214 1.442 50 0 ADAARN NC(=O)C1(c2ccccc2)CC1 862309 169147610 /nfs/dbraw/zinc/14/76/10/169147610.db2.gz GCBXAQLZTBLSGE-UHFFFAOYSA-N 0 0 161.204 1.204 50 0 ADAARN NC(=O)C1(c2ccc(F)cc2)CC1 37389996 169147718 /nfs/dbraw/zinc/14/77/18/169147718.db2.gz VQEGVEJEUOVINR-UHFFFAOYSA-N 0 0 179.194 1.343 50 0 ADAARN NC(=O)C1(c2ccccc2)CCCC1 341155 169147820 /nfs/dbraw/zinc/14/78/20/169147820.db2.gz YVYGTOKASGORSO-UHFFFAOYSA-N 0 0 189.258 1.984 50 0 ADAARN NC(=O)C1CCCCC1 157404 169147829 /nfs/dbraw/zinc/14/78/29/169147829.db2.gz PNZXMIKHJXIPEK-UHFFFAOYSA-N 0 0 127.187 1.052 50 0 in-vitro ADAARN NC(=O)CCC1CCCC1 505431 169147846 /nfs/dbraw/zinc/14/78/46/169147846.db2.gz IRMJJWOCROUNFY-UHFFFAOYSA-N 0 0 141.214 1.442 50 0 ADAARN NC(=O)C1=CC=CC2=CC=CC=C1C2 45027915 169147922 /nfs/dbraw/zinc/14/79/22/169147922.db2.gz GVCQPLWUPFLZHA-UHFFFAOYSA-N 0 0 185.226 1.781 50 0 ADAARN NC(=O)CC1CCCCC1 1733928 169147949 /nfs/dbraw/zinc/14/79/49/169147949.db2.gz DKLQJNUJPSHYQG-UHFFFAOYSA-N 0 0 141.214 1.442 50 0 in-vitro ADAARN NC(=O)CC1CCCC1 20281645 169147955 /nfs/dbraw/zinc/14/79/55/169147955.db2.gz OXRCIXHTUHZNRY-UHFFFAOYSA-N 0 0 127.187 1.052 50 0 in-vitro ADAARN NC(=O)CC1CCSCC1 86012964 169147968 /nfs/dbraw/zinc/14/79/68/169147968.db2.gz BYWSOKLYWPJKAV-UHFFFAOYSA-N 0 0 159.254 1.005 50 0 ADAARN NC(=O)CCCC(=O)c1ccccc1 4013773 169148109 /nfs/dbraw/zinc/14/81/09/169148109.db2.gz OEQNRRDLXMYPOX-UHFFFAOYSA-N 0 0 191.230 1.525 50 0 ADAARN NC(=O)CCC1CCCCC1 11525758 169148135 /nfs/dbraw/zinc/14/81/35/169148135.db2.gz FMNWPBFQLPJWAM-UHFFFAOYSA-N 0 0 155.241 1.832 50 0 in-vitro ADAARN NC(=O)C1(c2ccccc2)CCC1 12927487 169148144 /nfs/dbraw/zinc/14/81/44/169148144.db2.gz KZCPOWPDHIZKIV-UHFFFAOYSA-N 0 0 175.231 1.594 50 0 ADAARN NC(=O)C1(c2ccc(Cl)cc2)CC1 12978765 169148275 /nfs/dbraw/zinc/14/82/75/169148275.db2.gz VBXQDCQEXJOOHO-UHFFFAOYSA-N 0 0 195.649 1.857 50 0 ADAARN NC(=O)C1CCC(F)(F)CC1 40186597 169148276 /nfs/dbraw/zinc/14/82/76/169148276.db2.gz JKPXYSGFTYLPTJ-UHFFFAOYSA-N 0 0 163.167 1.297 50 0 in-vitro ADAARN NC(=O)CCc1ccccc1Cl 10474710 169148703 /nfs/dbraw/zinc/14/87/03/169148703.db2.gz FYNMXNGAHZKQFP-UHFFFAOYSA-N 0 0 183.638 1.758 50 0 ADAARN NC(=O)CCc1ccccc1F 12926156 169148805 /nfs/dbraw/zinc/14/88/05/169148805.db2.gz VWFRIBIONBZGAE-UHFFFAOYSA-N 0 0 167.183 1.244 50 0 ADAARN NC(=O)CCc1ccc(F)c(F)c1 37390146 169148844 /nfs/dbraw/zinc/14/88/44/169148844.db2.gz XZQRRQRBAHSJDP-UHFFFAOYSA-N 0 0 185.173 1.383 50 0 in-vitro ADAARN NC(=O)CCc1c[nH]c2ccccc12 192347 169148884 /nfs/dbraw/zinc/14/88/84/169148884.db2.gz OTVHXWFANORBAK-UHFFFAOYSA-N 0 0 188.230 1.586 50 0 in-vitro ADAARN NC(=O)CCOc1cccc(F)c1 36963036 169148895 /nfs/dbraw/zinc/14/88/95/169148895.db2.gz ZYTPYBGUTQWYEI-UHFFFAOYSA-N 0 0 183.182 1.080 50 0 in-vitro ADAARN NC(=O)CCSCc1ccccc1 2165158 169148928 /nfs/dbraw/zinc/14/89/28/169148928.db2.gz WYVJTDIEVQFEPF-UHFFFAOYSA-N 0 0 195.287 1.795 50 0 ADAARN NC(=O)CCOc1ccccc1F 37387407 169148934 /nfs/dbraw/zinc/14/89/34/169148934.db2.gz XQWIYWLOPNHIQW-UHFFFAOYSA-N 0 0 183.182 1.080 50 0 in-vitro ADAARN NC(=O)CCSc1ccccc1F 37388360 169148945 /nfs/dbraw/zinc/14/89/45/169148945.db2.gz WQRNNPWGEKSBTE-UHFFFAOYSA-N 0 0 199.250 1.793 50 0 in-vitro ADAARN NC(=O)CCCc1ccccc1 397427 169148961 /nfs/dbraw/zinc/14/89/61/169148961.db2.gz LEPWUMPXISBPIB-UHFFFAOYSA-N 0 0 163.220 1.495 50 0 in-vitro ADAARN NC(=O)CCOCc1ccccc1 42267811 169149249 /nfs/dbraw/zinc/14/92/49/169149249.db2.gz ZZYSERLRDHYEEU-UHFFFAOYSA-N 0 0 179.219 1.079 50 0 ADAARN NC(=O)CCSc1ccccc1 2168445 169149278 /nfs/dbraw/zinc/14/92/78/169149278.db2.gz GLULYPZZPZSRAP-UHFFFAOYSA-N 0 0 181.260 1.654 50 0 ADAARN NC(=O)CCNc1ccccc1Cl 4219178 169149360 /nfs/dbraw/zinc/14/93/60/169149360.db2.gz YUATTZUTZMBLQU-UHFFFAOYSA-N 0 0 198.653 1.627 50 0 in-vitro ADAARN NC(=O)CCc1ccccc1 74758 169149366 /nfs/dbraw/zinc/14/93/66/169149366.db2.gz VYIBCOSBNVFEIW-UHFFFAOYSA-N 0 0 149.193 1.105 50 0 in-vitro ADAARN NC(=O)CCSc1ccccc1N 36925752 169149384 /nfs/dbraw/zinc/14/93/84/169149384.db2.gz SNUPICSZLGBGEO-UHFFFAOYSA-N 0 0 196.275 1.236 50 0 in-vitro ADAARN NC(=O)CCc1ccc(F)cc1 37388236 169149559 /nfs/dbraw/zinc/14/95/59/169149559.db2.gz WJCOGJNLGPGUTI-UHFFFAOYSA-N 0 0 167.183 1.244 50 0 in-vitro ADAARN NC(=O)CCSc1ccc(F)cc1 37387376 169149665 /nfs/dbraw/zinc/14/96/65/169149665.db2.gz YUXHRHJTMUPKJI-UHFFFAOYSA-N 0 0 199.250 1.793 50 0 in-vitro ADAARN NC(=O)CCn1ccc2ccccc21 393920 169149773 /nfs/dbraw/zinc/14/97/73/169149773.db2.gz VITGGSSBWKUFGR-UHFFFAOYSA-N 0 0 188.230 1.517 50 0 in-vitro ADAARN NC(=O)CCNc1ccc(F)cc1 4219204 169149835 /nfs/dbraw/zinc/14/98/35/169149835.db2.gz ONRYUHZLQGECAO-UHFFFAOYSA-N 0 0 182.198 1.113 50 0 in-vitro ADAARN NC(=O)CCc1ccc(Cl)s1 69370166 169150038 /nfs/dbraw/zinc/15/00/38/169150038.db2.gz BRKWAIDCEGMWNL-UHFFFAOYSA-N 0 0 189.667 1.819 50 0 ADAARN NC(=O)CNc1ccccc1Cl 9336316 169152653 /nfs/dbraw/zinc/15/26/53/169152653.db2.gz FRQPPPXNFJANBD-UHFFFAOYSA-N 0 0 184.626 1.237 50 0 ADAARN NC(=O)COc1ccccc1Cl 391377 169152887 /nfs/dbraw/zinc/15/28/87/169152887.db2.gz VFUNLXYSSCTXBG-UHFFFAOYSA-N 0 0 185.610 1.204 50 0 ADAARN NC(=O)CSCc1ccccc1 396245 169152985 /nfs/dbraw/zinc/15/29/85/169152985.db2.gz SSAAMOPNNPAZDB-UHFFFAOYSA-N 0 0 181.260 1.405 50 0 ADAARN NC(=O)C[C@@H]1CC[C@@H]2CCC[C@H]21 4831096 169153009 /nfs/dbraw/zinc/15/30/09/169153009.db2.gz FUPBFYBKGHLGFD-XHNCKOQMSA-N 0 0 167.252 1.688 50 0 ADAARN NC(=O)CSC1CCCCC1 47822635 169153110 /nfs/dbraw/zinc/15/31/10/169153110.db2.gz BDCQJPKZSJRWFL-UHFFFAOYSA-N 0 0 173.281 1.538 50 0 ADAARN NC(=O)CSc1ccc(F)cc1 3291772 169153179 /nfs/dbraw/zinc/15/31/79/169153179.db2.gz YRQRRKQCHIGTRU-UHFFFAOYSA-N 0 0 185.223 1.403 50 0 ADAARN NC(=O)CSc1ccccc1 564495 169153526 /nfs/dbraw/zinc/15/35/26/169153526.db2.gz KBRJQEVSKVOLNR-UHFFFAOYSA-N 0 0 167.233 1.264 50 0 in-vitro ADAARN NC(=O)COc1ccc2c(c1)CCC2 10154881 169153690 /nfs/dbraw/zinc/15/36/90/169153690.db2.gz DIVDIXWGHKSRIO-UHFFFAOYSA-N 0 0 191.230 1.039 50 0 ADAARN NC(=O)CNc1ccc(Cl)cc1 20051189 169153752 /nfs/dbraw/zinc/15/37/52/169153752.db2.gz AIIYPKAVSVUMQY-UHFFFAOYSA-N 0 0 184.626 1.237 50 0 ADAARN NC(=O)C[C@@H]1CC[C@H]2CCC[C@@H]12 4831095 169153849 /nfs/dbraw/zinc/15/38/49/169153849.db2.gz FUPBFYBKGHLGFD-HRDYMLBCSA-N 0 0 167.252 1.688 50 0 ADAARN NC(=O)C[C@@H]1C[C@@H]2CC[C@H]1C2 101084734 169153986 /nfs/dbraw/zinc/15/39/86/169153986.db2.gz ISSWXMLAKJICEO-CSMHCCOUSA-N 0 0 153.225 1.298 50 0 ADAARN NC(=O)COc1cccc(Cl)c1 124391 169154117 /nfs/dbraw/zinc/15/41/17/169154117.db2.gz AQKKPJWLYFXFHF-UHFFFAOYSA-N 0 0 185.610 1.204 50 0 ADAARN NC(=O)CSCc1ccc(F)cc1 30865934 169154121 /nfs/dbraw/zinc/15/41/21/169154121.db2.gz KKSFZJMAYMYNFB-UHFFFAOYSA-N 0 0 199.250 1.544 50 0 ADAARN NC(=O)Cc1nc2ccccc2s1 20283649 169154506 /nfs/dbraw/zinc/15/45/06/169154506.db2.gz SIMWFXSMDQBKED-UHFFFAOYSA-N 0 0 192.243 1.324 50 0 in-vitro ADAARN NC(=O)Cc1c[nH]c2cc(F)ccc12 82588542 169154517 /nfs/dbraw/zinc/15/45/17/169154517.db2.gz ABWYYLDNFVWGOJ-UHFFFAOYSA-N 0 0 192.193 1.335 50 0 ADAARN NC(=O)Cc1ccc(Cl)cc1 5768477 169154750 /nfs/dbraw/zinc/15/47/50/169154750.db2.gz BFYGROHYLCZLGS-UHFFFAOYSA-N 0 0 169.611 1.368 50 0 in-vitro ADAARN NC(=O)Cc1c[nH]c2cccc(F)c12 86012948 169154786 /nfs/dbraw/zinc/15/47/86/169154786.db2.gz DADPTACFXXNUHA-UHFFFAOYSA-N 0 0 192.193 1.335 50 0 ADAARN NC(=O)Cc1ccc(Cl)cc1F 146996937 169154888 /nfs/dbraw/zinc/15/48/88/169154888.db2.gz JMACNISDPAKCJZ-UHFFFAOYSA-N 0 0 187.601 1.507 50 0 ADAARN NC(=O)Cc1c(F)cccc1Cl 37387429 169154923 /nfs/dbraw/zinc/15/49/23/169154923.db2.gz JZQJBEZJSQZDNF-UHFFFAOYSA-N 0 0 187.601 1.507 50 0 in-vitro ADAARN NC(=O)Cc1c[nH]c2ccccc12 409269 169154924 /nfs/dbraw/zinc/15/49/24/169154924.db2.gz ZOAMBXDOGPRZLP-UHFFFAOYSA-N 0 0 174.203 1.196 50 0 endogenous,in-man ADAARN NC(=O)Cc1ccc2c(c1)CCCC2 5844339 169154958 /nfs/dbraw/zinc/15/49/58/169154958.db2.gz ZREILWXKMMORGE-UHFFFAOYSA-N 0 0 189.258 1.593 50 0 ADAARN NC(=O)Cc1c[nH]c2c(F)cccc12 82588541 169155031 /nfs/dbraw/zinc/15/50/31/169155031.db2.gz KVUDZYMUMRRSBC-UHFFFAOYSA-N 0 0 192.193 1.335 50 0 ADAARN NC(=O)Cc1ccccc1Cl 12973368 169155129 /nfs/dbraw/zinc/15/51/29/169155129.db2.gz WBJGNXYBEZIOES-UHFFFAOYSA-N 0 0 169.611 1.368 50 0 in-vitro ADAARN NC(=O)Cc1cccc(Cl)c1 16697433 169155144 /nfs/dbraw/zinc/15/51/44/169155144.db2.gz FBSIKJFOVXUNMI-UHFFFAOYSA-N 0 0 169.611 1.368 50 0 in-vitro ADAARN NC(=O)Cn1ccc2ccccc21 6393531 169155167 /nfs/dbraw/zinc/15/51/67/169155167.db2.gz IUUZMSMGSOUFTO-UHFFFAOYSA-N 0 0 174.203 1.127 50 0 in-vivo ADAARN NC(=O)Cc1ccc2c(c1)CCC2 12919873 169155218 /nfs/dbraw/zinc/15/52/18/169155218.db2.gz VSMBILMPNDFDDS-UHFFFAOYSA-N 0 0 175.231 1.203 50 0 in-vitro ADAARN NC(=O)Cc1cccc2ccccc12 388180 169155231 /nfs/dbraw/zinc/15/52/31/169155231.db2.gz XFNJVKMNNVCYEK-UHFFFAOYSA-N 0 0 185.226 1.868 50 0 endogenous,in-man ADAARN NC(=O)Cc1nsc2ccccc12 339038 169155333 /nfs/dbraw/zinc/15/53/33/169155333.db2.gz WRVKQLQOVISMEV-UHFFFAOYSA-N 0 0 192.243 1.324 50 0 ADAARN NC(=O)Cc1coc2ccccc12 34449247 169155376 /nfs/dbraw/zinc/15/53/76/169155376.db2.gz PUMZAZRAXLZJEF-UHFFFAOYSA-N 0 0 175.187 1.461 50 0 ADAARN NC(=O)Cc1ccc2ccccc2c1 1646257 169155534 /nfs/dbraw/zinc/15/55/34/169155534.db2.gz LVYUDSCQJGQXBI-UHFFFAOYSA-N 0 0 185.226 1.868 50 0 in-vitro ADAARN NC(=O)C[C@H]1C[C@@H]2CC[C@H]1C2 34863256 169155612 /nfs/dbraw/zinc/15/56/12/169155612.db2.gz ISSWXMLAKJICEO-GJMOJQLCSA-N 0 0 153.225 1.298 50 0 ADAARN NC(=O)Cc1c[nH]c2ccc(F)cc12 82588540 169155626 /nfs/dbraw/zinc/15/56/26/169155626.db2.gz UNTJGPYXFMTKKU-UHFFFAOYSA-N 0 0 192.193 1.335 50 0 ADAARN NC(=O)Cc1ccc(F)cc1Cl 129008 169155664 /nfs/dbraw/zinc/15/56/64/169155664.db2.gz KKNGNQGKYUBBKL-UHFFFAOYSA-N 0 0 187.601 1.507 50 0 in-vitro ADAARN NC(=O)N1CCc2ccccc21 254595 169156329 /nfs/dbraw/zinc/15/63/29/169156329.db2.gz OFLWZAHKUJNRML-UHFFFAOYSA-N 0 0 162.192 1.128 50 0 in-vitro ADAARN NC(=O)N1Cc2ccccc2C1 39065746 169156746 /nfs/dbraw/zinc/15/67/46/169156746.db2.gz IZFVDVUUMKZDCT-UHFFFAOYSA-N 0 0 162.192 1.081 50 0 ADAARN NC(=O)N1CCc2cc(Cl)ccc21 396968 169156789 /nfs/dbraw/zinc/15/67/89/169156789.db2.gz BOMYLDVQOSGKAD-UHFFFAOYSA-N 0 0 196.637 1.781 50 0 in-vitro ADAARN NC(=O)N1CCc2sccc2C1 22171791 169156851 /nfs/dbraw/zinc/15/68/51/169156851.db2.gz NQPIVSJKPXGRJT-UHFFFAOYSA-N 0 0 182.248 1.185 50 0 in-vitro ADAARN NC(=O)N1CCc2ccccc2C1 22219232 169157071 /nfs/dbraw/zinc/15/70/71/169157071.db2.gz NCOFBBARJYKKNL-UHFFFAOYSA-N 0 0 176.219 1.123 50 0 in-vitro ADAARN NC(=O)N1Cc2ccccc2CO1 71774174 169157124 /nfs/dbraw/zinc/15/71/24/169157124.db2.gz BQYVUTYVSUXDJF-UHFFFAOYSA-N 0 0 178.191 1.013 50 0 ADAARN NC(=O)NCC1CCCCC1 409965 169157436 /nfs/dbraw/zinc/15/74/36/169157436.db2.gz DZLLYADKCHLBMB-UHFFFAOYSA-N 0 0 156.229 1.235 50 0 in-vitro ADAARN NC(=O)NCc1ccccc1Cl 1398283 169157583 /nfs/dbraw/zinc/15/75/83/169157583.db2.gz HHMVBUXOIGWQAQ-UHFFFAOYSA-N 0 0 184.626 1.508 50 0 in-vitro ADAARN NC(=O)NCCCc1ccccc1 3613323 169157622 /nfs/dbraw/zinc/15/76/22/169157622.db2.gz YDORGPSKSSWFBX-UHFFFAOYSA-N 0 0 178.235 1.288 50 0 in-vitro ADAARN NC(=O)NC1CCCCCCC1 4401021 169157784 /nfs/dbraw/zinc/15/77/84/169157784.db2.gz DQNHNVJSWPPXFY-UHFFFAOYSA-N 0 0 170.256 1.768 50 0 ADAARN NC(=O)NCCc1ccc(Cl)cc1 33505921 169158128 /nfs/dbraw/zinc/15/81/28/169158128.db2.gz VWHSIIMRLAFRSS-UHFFFAOYSA-N 0 0 198.653 1.551 50 0 ADAARN NC(=O)NCc1cccc(Cl)c1 101918 169158179 /nfs/dbraw/zinc/15/81/79/169158179.db2.gz KOLUBYHCZCBBFM-UHFFFAOYSA-N 0 0 184.626 1.508 50 0 ADAARN NC(=O)NC12CC3CC(CC(C3)C1)C2 154485 169158322 /nfs/dbraw/zinc/15/83/22/169158322.db2.gz QYYHPAUOLCHORH-UHFFFAOYSA-N 0 0 194.278 1.624 50 0 in-vitro ADAARN NC(=O)N[C@@H]1CCCc2ccccc21 35180690 169158459 /nfs/dbraw/zinc/15/84/59/169158459.db2.gz PLSFSIDDNZKALV-SNVBAGLBSA-N 0 0 190.246 1.732 50 0 in-vitro ADAARN NC(=O)NCc1ccc(Cl)cc1 1398285 169158485 /nfs/dbraw/zinc/15/84/85/169158485.db2.gz KJZQYKWORLVIIF-UHFFFAOYSA-N 0 0 184.626 1.508 50 0 in-vitro ADAARN NC(=O)NC1CCCCCC1 4577171 169158509 /nfs/dbraw/zinc/15/85/09/169158509.db2.gz SZGLLXJFYCJRPP-UHFFFAOYSA-N 0 0 156.229 1.378 50 0 in-vitro ADAARN NC(=O)NCCC1=CCCCC1 3888077 169158592 /nfs/dbraw/zinc/15/85/92/169158592.db2.gz AVRXEHITALYOTM-UHFFFAOYSA-N 0 0 168.240 1.545 50 0 ADAARN NC(=O)NC(=S)Nc1ccccc1 400569 169158607 /nfs/dbraw/zinc/15/86/07/169158607.db2.gz JCUXEEBSEWQOTC-UHFFFAOYSA-N 0 0 195.247 1.052 50 0 ADAARN NC(=O)Nc1cccc(Cl)c1 394986 169158959 /nfs/dbraw/zinc/15/89/59/169158959.db2.gz PPCUBWWPGYHEJE-UHFFFAOYSA-N 0 0 170.599 1.831 50 0 in-vitro ADAARN NC(=O)Nc1cccc(F)c1 2031132 169159082 /nfs/dbraw/zinc/15/90/82/169159082.db2.gz OLVWURSZQFCLCZ-UHFFFAOYSA-N 0 0 154.144 1.316 50 0 in-vitro ADAARN NC(=O)Nc1ccccc1Cl 1674997 169159120 /nfs/dbraw/zinc/15/91/20/169159120.db2.gz ASPIQYFYSMQBHA-UHFFFAOYSA-N 0 0 170.599 1.831 50 0 ADAARN NC(=O)OCC(Cl)(Cl)Cl 2041106 169159122 /nfs/dbraw/zinc/15/91/22/169159122.db2.gz QPLJYAKLSCXZSF-UHFFFAOYSA-N 0 0 192.429 1.452 50 0 in-vitro ADAARN NC(=O)Nc1ccc(F)c(F)c1F 19398959 169159129 /nfs/dbraw/zinc/15/91/29/169159129.db2.gz NWYWLOYFCKPSEP-UHFFFAOYSA-N 0 0 190.124 1.595 50 0 ADAARN NC(=O)Nc1ccc(F)c(Cl)c1 20362169 169159146 /nfs/dbraw/zinc/15/91/46/169159146.db2.gz PAIOBGQOUSRSNN-UHFFFAOYSA-N 0 0 188.589 1.970 50 0 in-vitro ADAARN NC(=O)Nc1ccc(F)cc1F 171226 169159147 /nfs/dbraw/zinc/15/91/47/169159147.db2.gz SBBRRSKIPTXBCO-UHFFFAOYSA-N 0 0 172.134 1.455 50 0 ADAARN NC(=O)N[C@H]1CCCc2ccccc21 35180689 169159167 /nfs/dbraw/zinc/15/91/67/169159167.db2.gz PLSFSIDDNZKALV-JTQLQIEISA-N 0 0 190.246 1.732 50 0 in-vitro ADAARN NC(=O)Nc1ccc(Cl)c(N)c1 22144404 169159179 /nfs/dbraw/zinc/15/91/79/169159179.db2.gz HEDZDBXQLRNBHC-UHFFFAOYSA-N 0 0 185.614 1.413 50 0 in-vitro ADAARN NC(=O)Nc1ccccc1F 156334 169159225 /nfs/dbraw/zinc/15/92/25/169159225.db2.gz PAWVOCWEWJXILY-UHFFFAOYSA-N 0 0 154.144 1.316 50 0 in-vitro ADAARN NC(=O)Nc1cccc2cccnc12 6095023 169159274 /nfs/dbraw/zinc/15/92/74/169159274.db2.gz UDOPVQJLNAVEPC-UHFFFAOYSA-N 0 0 187.202 1.725 50 0 ADAARN NC(=O)Nc1cc(F)cc(F)c1 19260055 169159291 /nfs/dbraw/zinc/15/92/91/169159291.db2.gz QUUOCJXSRNBPLP-UHFFFAOYSA-N 0 0 172.134 1.455 50 0 ADAARN NC(=O)OC1CCCCC1 399980 169159298 /nfs/dbraw/zinc/15/92/98/169159298.db2.gz AUELWJRRASQDKI-UHFFFAOYSA-N 0 0 143.186 1.414 50 0 ADAARN NC(=O)Nc1cccc2c1CCCN2 19270982 169159357 /nfs/dbraw/zinc/15/93/57/169159357.db2.gz BAQVAVWCZWEQSZ-UHFFFAOYSA-N 0 0 191.234 1.535 50 0 in-vitro ADAARN NC(=O)Nc1ccccc1 391870 169159432 /nfs/dbraw/zinc/15/94/32/169159432.db2.gz LUBJCRLGQSPQNN-UHFFFAOYSA-N 0 0 136.154 1.177 50 0 in-vitro ADAARN NC(=O)Nc1ccc(F)c(F)c1 137453 169159538 /nfs/dbraw/zinc/15/95/38/169159538.db2.gz LSVNHNDOMDZASQ-UHFFFAOYSA-N 0 0 172.134 1.455 50 0 ADAARN NC(=O)OCc1ccccc1 157187 169159788 /nfs/dbraw/zinc/15/97/88/169159788.db2.gz PUJDIJCNWFYVJX-UHFFFAOYSA-N 0 0 151.165 1.282 50 0 ADAARN NC(=O)Nc1ccc(Cl)cc1 97935 169159789 /nfs/dbraw/zinc/15/97/89/169159789.db2.gz RECCURWJDVZHIH-UHFFFAOYSA-N 0 0 170.599 1.831 50 0 in-vitro ADAARN NC(=O)Oc1ccccc1Cl 1702253 169159823 /nfs/dbraw/zinc/15/98/23/169159823.db2.gz XNRBLQMJVXSCAJ-UHFFFAOYSA-N 0 0 171.583 1.798 50 0 ADAARN NC(=O)Nc1ccc(Cl)c(F)c1 42296214 169159933 /nfs/dbraw/zinc/15/99/33/169159933.db2.gz CMFJFSVJQNUMGG-UHFFFAOYSA-N 0 0 188.589 1.970 50 0 in-vitro ADAARN NC(=O)Nc1ccc(F)cc1 395190 169159945 /nfs/dbraw/zinc/15/99/45/169159945.db2.gz IQZBVVPYTDHTIP-UHFFFAOYSA-N 0 0 154.144 1.316 50 0 in-vitro ADAARN NC(=O)Oc1ccccc1 404454 169159976 /nfs/dbraw/zinc/15/99/76/169159976.db2.gz BSCCSDNZEIHXOK-UHFFFAOYSA-N 0 0 137.138 1.144 50 0 in-vitro ADAARN NC(=O)Nc1nccc2ccccc12 40545030 169160169 /nfs/dbraw/zinc/16/01/69/169160169.db2.gz YWHRBUBTSOZSNL-UHFFFAOYSA-N 0 0 187.202 1.725 50 0 ADAARN NC(=O)Nc1cccc2cnccc12 35276800 169160179 /nfs/dbraw/zinc/16/01/79/169160179.db2.gz VLTBIKSCTKKEOQ-UHFFFAOYSA-N 0 0 187.202 1.725 50 0 ADAARN NC(=O)OCCCc1ccccc1 1676954 169160193 /nfs/dbraw/zinc/16/01/93/169160193.db2.gz CAMYKONBWHRPDD-UHFFFAOYSA-N 0 0 179.219 1.715 50 0 investigational ADAARN NC(=O)OC1CCCC1 347585 169160263 /nfs/dbraw/zinc/16/02/63/169160263.db2.gz JMFVWNKPLURQMI-UHFFFAOYSA-N 0 0 129.159 1.024 50 0 ADAARN NC(=O)Nc1cc(F)ccc1F 19279583 169160317 /nfs/dbraw/zinc/16/03/17/169160317.db2.gz HQQZCTWUDKJFMT-UHFFFAOYSA-N 0 0 172.134 1.455 50 0 ADAARN NC(=O)[C@@H]1C[C@@]1(F)c1ccccc1 29480436 169160459 /nfs/dbraw/zinc/16/04/59/169160459.db2.gz DYQHKKZKAYZSMO-WCBMZHEXSA-N 0 0 179.194 1.357 50 0 ADAARN NC(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F 1458151 169160756 /nfs/dbraw/zinc/16/07/56/169160756.db2.gz CDCYMOKNHVVHHL-RITPCOANSA-N 0 0 195.184 1.840 50 0 ADAARN NC(=O)[C@@H]1CCNc2ccccc21 84578866 169160786 /nfs/dbraw/zinc/16/07/86/169160786.db2.gz SNGILIZHOSZUPB-MRVPVSSYSA-N 0 0 176.219 1.071 50 0 in-vitro ADAARN NC(=O)[C@@H]1CCCc2sccc21 82164040 169160802 /nfs/dbraw/zinc/16/08/02/169160802.db2.gz QDLLGABHRAQLKG-SSDOTTSWSA-N 0 0 181.260 1.653 50 0 in-vitro ADAARN NC(=O)[C@@H]1C[C@@H]1c1ccccc1 1729893 169160951 /nfs/dbraw/zinc/16/09/51/169160951.db2.gz IOWKRFFHXWDUIS-RKDXNWHRSA-N 0 0 161.204 1.275 50 0 ADAARN NC(=O)[C@@H]1C[C@]1(F)c1ccccc1 29480439 169161024 /nfs/dbraw/zinc/16/10/24/169161024.db2.gz DYQHKKZKAYZSMO-WPRPVWTQSA-N 0 0 179.194 1.357 50 0 ADAARN NC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 95093073 169161046 /nfs/dbraw/zinc/16/10/46/169161046.db2.gz PYEJQVYISBUGDU-NKWVEPMBSA-N 0 0 197.184 1.554 50 0 in-vitro ADAARN NC(=O)[C@@H]1CCCc2ccccc2N1 96029604 169161165 /nfs/dbraw/zinc/16/11/65/169161165.db2.gz CJUCOOAPJGBEPQ-JTQLQIEISA-N 0 0 190.246 1.289 50 0 ADAARN NC(=O)[C@@H]1CCc2ccccc21 394414 169161248 /nfs/dbraw/zinc/16/12/48/169161248.db2.gz DZGMFITYAJIDHR-SECBINFHSA-N 0 0 161.204 1.202 50 0 in-vitro ADAARN NC(=O)[C@@H]1C[C@H]1c1ccccc1 1729894 169161639 /nfs/dbraw/zinc/16/16/39/169161639.db2.gz IOWKRFFHXWDUIS-DTWKUNHWSA-N 0 0 161.204 1.275 50 0 ADAARN NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F 1458149 169161705 /nfs/dbraw/zinc/16/17/05/169161705.db2.gz CDCYMOKNHVVHHL-PHDIDXHHSA-N 0 0 195.184 1.840 50 0 ADAARN NC(=O)[C@@H]1CCCC[C@@H]2CC[C@H]21 299804284 169161739 /nfs/dbraw/zinc/16/17/39/169161739.db2.gz PHXZYMSLFNFPNS-IWSPIJDZSA-N 0 0 167.252 1.688 50 0 ADAARN NC(=O)[C@H]1CCNc2ccccc21 84578868 169161984 /nfs/dbraw/zinc/16/19/84/169161984.db2.gz SNGILIZHOSZUPB-QMMMGPOBSA-N 0 0 176.219 1.071 50 0 in-vitro ADAARN NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F 1458150 169162153 /nfs/dbraw/zinc/16/21/53/169162153.db2.gz CDCYMOKNHVVHHL-WDSKDSINSA-N 0 0 195.184 1.840 50 0 ADAARN NC(=O)[C@H]1CCCc2ccccc2N1 96029603 169162294 /nfs/dbraw/zinc/16/22/94/169162294.db2.gz CJUCOOAPJGBEPQ-SNVBAGLBSA-N 0 0 190.246 1.289 50 0 ADAARN NC(=O)[C@H]1CCCc2ccccc21 5004683 169162926 /nfs/dbraw/zinc/16/29/26/169162926.db2.gz YABTYLPBLUXORV-JTQLQIEISA-N 0 0 175.231 1.592 50 0 ADAARN NC(=O)[C@H]1CCCC[C@H]1C(F)(F)F 1458148 169162973 /nfs/dbraw/zinc/16/29/73/169162973.db2.gz CDCYMOKNHVVHHL-NTSWFWBYSA-N 0 0 195.184 1.840 50 0 ADAARN NC(=O)[C@H]1CCCc2sccc21 82164041 169162990 /nfs/dbraw/zinc/16/29/90/169162990.db2.gz QDLLGABHRAQLKG-ZETCQYMHSA-N 0 0 181.260 1.653 50 0 in-vitro ADAARN NC(=O)c1c(Cl)nsc1Cl 1737196 169163540 /nfs/dbraw/zinc/16/35/40/169163540.db2.gz NYVIHTHXQDQZKM-UHFFFAOYSA-N 0 0 197.046 1.549 50 0 ADAARN NC(=O)[C@H]1C[C@@H]1c1ccccc1 1729895 169163544 /nfs/dbraw/zinc/16/35/44/169163544.db2.gz IOWKRFFHXWDUIS-BDAKNGLRSA-N 0 0 161.204 1.275 50 0 ADAARN NC(=O)c1c(F)cc(F)cc1F 4290146 169163685 /nfs/dbraw/zinc/16/36/85/169163685.db2.gz HZPJPMSPYIODNA-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 ADAARN NC(=O)c1c(Cl)ccnc1Cl 95093609 169163687 /nfs/dbraw/zinc/16/36/87/169163687.db2.gz SBNBNPZOICXBQI-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 ADAARN NC(=O)c1cc(-c2cccs2)no1 266283 169163717 /nfs/dbraw/zinc/16/37/17/169163717.db2.gz GQXQNFMDEKWHQO-UHFFFAOYSA-N 0 0 194.215 1.502 50 0 ADAARN NC(=O)c1c(N)cccc1Cl 34122149 169163782 /nfs/dbraw/zinc/16/37/82/169163782.db2.gz RMDBIAFBDRRSOK-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN NC(=O)[C@H]1C[C@@]1(F)c1ccccc1 13559962 169163832 /nfs/dbraw/zinc/16/38/32/169163832.db2.gz DYQHKKZKAYZSMO-PSASIEDQSA-N 0 0 179.194 1.357 50 0 ADAARN NC(=O)c1cc(Br)co1 72284351 169163835 /nfs/dbraw/zinc/16/38/35/169163835.db2.gz UDNSRLLRTQICFU-UHFFFAOYSA-N 0 0 189.996 1.141 50 0 in-vitro ADAARN NC(=O)[C@H]1C[C@]1(F)c1ccccc1 13559961 169163857 /nfs/dbraw/zinc/16/38/57/169163857.db2.gz DYQHKKZKAYZSMO-SCZZXKLOSA-N 0 0 179.194 1.357 50 0 ADAARN NC(=O)c1c(N)sc2c1CCCC2 35817 169164005 /nfs/dbraw/zinc/16/40/05/169164005.db2.gz FFAKFORHXDNYEN-UHFFFAOYSA-N 0 0 196.275 1.308 50 0 in-vitro ADAARN NC(=O)c1c[nH]c2ccccc12 2835905 169164027 /nfs/dbraw/zinc/16/40/27/169164027.db2.gz LSGKMZLPZFPAIN-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 biogenic,in-vitro ADAARN NC(=O)c1c[nH]nc1-c1ccccc1 36962997 169164034 /nfs/dbraw/zinc/16/40/34/169164034.db2.gz RNCPLEOTIAIKOR-UHFFFAOYSA-N 0 0 187.202 1.176 50 0 in-vitro ADAARN NC(=O)c1c(F)ccc(F)c1Cl 2382094 169164145 /nfs/dbraw/zinc/16/41/45/169164145.db2.gz MDFUJEDMGQUCBB-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 in-vitro ADAARN NC(=O)c1cc(-c2cccs2)n[nH]1 40447800 169164161 /nfs/dbraw/zinc/16/41/61/169164161.db2.gz ICHSQXBOKLWZJI-UHFFFAOYSA-N 0 0 193.231 1.237 50 0 ADAARN NC(=O)c1cc(-c2cccs2)on1 36962998 169164199 /nfs/dbraw/zinc/16/41/99/169164199.db2.gz QHUQPUCJZDGKSG-UHFFFAOYSA-N 0 0 194.215 1.502 50 0 in-vitro ADAARN NC(=O)[C@H]1C[C@H]1c1ccccc1 1729896 169164211 /nfs/dbraw/zinc/16/42/11/169164211.db2.gz IOWKRFFHXWDUIS-IUCAKERBSA-N 0 0 161.204 1.275 50 0 ADAARN NC(=O)[C@H]1CCc2ccccc21 394415 169164237 /nfs/dbraw/zinc/16/42/37/169164237.db2.gz DZGMFITYAJIDHR-VIFPVBQESA-N 0 0 161.204 1.202 50 0 in-vitro ADAARN NC(=O)c1c(F)cccc1F 152949 169164463 /nfs/dbraw/zinc/16/44/63/169164463.db2.gz AVRQBXVUUXHRMY-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN NC(=O)c1c(F)cccc1Cl 2516080 169164545 /nfs/dbraw/zinc/16/45/45/169164545.db2.gz KLOZZZNFJYMTNE-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN NC(=O)c1cc(-c2ccccc2)on1 36962847 169164552 /nfs/dbraw/zinc/16/45/52/169164552.db2.gz ASVXNFGUPSDDTA-UHFFFAOYSA-N 0 0 188.186 1.441 50 0 in-vitro ADAARN NC(=O)c1c(Cl)ccc(F)c1F 91252292 169164557 /nfs/dbraw/zinc/16/45/57/169164557.db2.gz RHWJPOYPLMCHEU-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN NC(=O)c1c(F)ccc(Cl)c1F 2574996 169164577 /nfs/dbraw/zinc/16/45/77/169164577.db2.gz TUTOELHQVJTZTO-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 in-vitro ADAARN NC(=O)c1c(F)cc(Cl)cc1F 39712935 169164586 /nfs/dbraw/zinc/16/45/86/169164586.db2.gz WYCJKDFBALNGMP-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN NC(=O)c1c(F)ccc(F)c1F 156357 169164612 /nfs/dbraw/zinc/16/46/12/169164612.db2.gz BWWGEHSEZGXEKB-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 in-vitro ADAARN NC(=O)c1cc(F)c(Cl)cc1F 96102737 169164829 /nfs/dbraw/zinc/16/48/29/169164829.db2.gz IINFQWHIIHECLS-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN NC(=O)c1cc(F)c(F)cc1F 2572148 169164849 /nfs/dbraw/zinc/16/48/49/169164849.db2.gz YQRPJVUZSKXCJN-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 in-vitro ADAARN NC(=O)c1ccc(-c2cccnc2)nc1 15780548 169164891 /nfs/dbraw/zinc/16/48/91/169164891.db2.gz SWRNFHIFFNQMTR-UHFFFAOYSA-N 0 0 199.213 1.243 50 0 ADAARN NC(=O)c1ccnc(Cl)c1Cl 40566708 169165152 /nfs/dbraw/zinc/16/51/52/169165152.db2.gz CTCWMPLLIMMSFC-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN NC(=O)c1cccc(Cl)c1 153113 169165191 /nfs/dbraw/zinc/16/51/91/169165191.db2.gz MJTGQALMWUUPQM-UHFFFAOYSA-N 0 0 155.584 1.439 50 0 in-vitro ADAARN NC(=O)c1ccc2[nH]ccc2c1 13816304 169165202 /nfs/dbraw/zinc/16/52/02/169165202.db2.gz GQMYQEAXTITUAE-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 in-vitro ADAARN NC(=O)c1ccc2c(c1)CCC2 12973856 169165213 /nfs/dbraw/zinc/16/52/13/169165213.db2.gz GBPWDYCNVWWKRQ-UHFFFAOYSA-N 0 0 161.204 1.274 50 0 ADAARN NC(=O)c1cnc2[nH]ccc2c1Cl 90585815 169165394 /nfs/dbraw/zinc/16/53/94/169165394.db2.gz VQUZOZOEDPTJRR-UHFFFAOYSA-N 0 0 195.609 1.315 50 0 ADAARN NC(=S)C=C(N)c1ccccc1 100181878 169165745 /nfs/dbraw/zinc/16/57/45/169165745.db2.gz PBDPEETVZXFWHX-SOFGYWHQSA-N 0 0 178.260 1.272 50 0 in-vitro ADAARN NC(=O)c1sc2ccccc2c1N 339150 169165775 /nfs/dbraw/zinc/16/57/75/169165775.db2.gz LTNWICBPQWPXDK-UHFFFAOYSA-N 0 0 192.243 1.582 50 0 in-vivo ADAARN NC(=S)C(=O)OCc1ccccc1 40435377 169165796 /nfs/dbraw/zinc/16/57/96/169165796.db2.gz IYJRARALPXEPHN-UHFFFAOYSA-N 0 0 195.243 1.016 50 0 ADAARN NC(=S)Cc1ccccc1 144833 169165836 /nfs/dbraw/zinc/16/58/36/169165836.db2.gz CJXBHFANXQMZBF-UHFFFAOYSA-N 0 0 151.234 1.515 50 0 in-vitro ADAARN NC(=S)Nc1cc(Cl)ccn1 98073377 169165978 /nfs/dbraw/zinc/16/59/78/169165978.db2.gz MWEAHCQSCSTMKP-UHFFFAOYSA-N 0 0 187.655 1.391 50 0 ADAARN NC(=S)Nc1cccc2c[nH]nc12 13598842 169165992 /nfs/dbraw/zinc/16/59/92/169165992.db2.gz UVXLTGRPKGRTCE-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 ADAARN NC(=S)c1cc(Cl)ccn1 83340144 169165999 /nfs/dbraw/zinc/16/59/99/169165999.db2.gz ZBCFNVBYLVYCFV-UHFFFAOYSA-N 0 0 172.640 1.369 50 0 ADAARN NC(=S)c1ccc(F)cc1F 166062 169166020 /nfs/dbraw/zinc/16/60/20/169166020.db2.gz MOHAZBCWHUCIEX-UHFFFAOYSA-N 0 0 173.187 1.599 50 0 ADAARN NC(=S)Nc1ccc2n[nH]cc2c1 6161249 169166026 /nfs/dbraw/zinc/16/60/26/169166026.db2.gz ZGOSCSKDQWDTIK-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 ADAARN NC(=S)c1cc2ccccc2[nH]1 2546153 169166044 /nfs/dbraw/zinc/16/60/44/169166044.db2.gz JFLPYJVQUCPMJT-UHFFFAOYSA-N 0 0 176.244 1.802 50 0 ADAARN NC(=S)c1cc(Cl)ccc1O 11799305 169166058 /nfs/dbraw/zinc/16/60/58/169166058.db2.gz YEYUGGJKVHPADR-UHFFFAOYSA-N 0 0 187.651 1.680 50 0 ADAARN NC(=S)Nc1ccnc(Cl)c1 84845394 169166069 /nfs/dbraw/zinc/16/60/69/169166069.db2.gz GBPSOTFAQQYAPO-UHFFFAOYSA-N 0 0 187.655 1.391 50 0 ADAARN NC(=S)c1ccc(F)c(F)c1 2523420 169166077 /nfs/dbraw/zinc/16/60/77/169166077.db2.gz BVZJSQFOGOEVMF-UHFFFAOYSA-N 0 0 173.187 1.599 50 0 in-vitro ADAARN NC(=S)c1ccc(Cl)cc1 5839325 169166097 /nfs/dbraw/zinc/16/60/97/169166097.db2.gz OKPUICCJRDBRJT-UHFFFAOYSA-N 0 0 171.652 1.974 50 0 in-vitro ADAARN NC(=S)[C@H]1CCCc2cccnc21 39204952 169166114 /nfs/dbraw/zinc/16/61/14/169166114.db2.gz MUZLJLSOGBHBDC-QMMMGPOBSA-N 0 0 192.287 1.788 50 0 ADAARN NC(=S)Nc1cc(F)cc(F)c1 12505974 169166119 /nfs/dbraw/zinc/16/61/19/169166119.db2.gz HDQWFHUGMKRYIN-UHFFFAOYSA-N 0 0 188.202 1.620 50 0 in-vitro ADAARN NC(=S)NC1CCCCCC1 12357053 169166141 /nfs/dbraw/zinc/16/61/41/169166141.db2.gz WBNUBZZHHXFAGK-UHFFFAOYSA-N 0 0 172.297 1.542 50 0 in-vitro ADAARN NC(=S)N1CCCCCC1 15016499 169166189 /nfs/dbraw/zinc/16/61/89/169166189.db2.gz QSQNPWDEVCHJJC-UHFFFAOYSA-N 0 0 158.270 1.106 50 0 in-vitro ADAARN NC(=S)Nc1ccc2ncoc2c1 4051472 169166200 /nfs/dbraw/zinc/16/62/00/169166200.db2.gz JWLGXZBWUOJHBQ-UHFFFAOYSA-N 0 0 193.231 1.483 50 0 ADAARN NC(=S)Nc1ccc2c(c1)OCO2 13598704 169166204 /nfs/dbraw/zinc/16/62/04/169166204.db2.gz FEDOVBDZDYIYDD-UHFFFAOYSA-N 0 0 196.231 1.071 50 0 in-vitro ADAARN NC(=S)Nc1ccc2[nH]cnc2c1 6813648 169166213 /nfs/dbraw/zinc/16/62/13/169166213.db2.gz LMLIAPGENYZGFD-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 ADAARN NC(=S)Nc1ccc(Cl)nc1 57218464 169166242 /nfs/dbraw/zinc/16/62/42/169166242.db2.gz KQNRFXLAUHMUSH-UHFFFAOYSA-N 0 0 187.655 1.391 50 0 in-vitro ADAARN NC(=S)Nc1ccc(F)cc1 64840 169166244 /nfs/dbraw/zinc/16/62/44/169166244.db2.gz BRWKXKNZRVALNZ-UHFFFAOYSA-N 0 0 170.212 1.481 50 0 in-vitro ADAARN NC(=S)Nc1ccccc1Cl 5846457 169166251 /nfs/dbraw/zinc/16/62/51/169166251.db2.gz YZUKKTCDYSIWKJ-UHFFFAOYSA-N 0 0 186.667 1.996 50 0 in-vitro ADAARN NC(=S)c1c(O)cccc1F 83340051 169166265 /nfs/dbraw/zinc/16/62/65/169166265.db2.gz IHONVMOBGLGKQU-UHFFFAOYSA-N 0 0 171.196 1.166 50 0 ADAARN NC(=S)Nc1cccc2cc[nH]c12 1389762 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NC(=S)NCc1ccc(F)cc1 69387 169166463 /nfs/dbraw/zinc/16/64/63/169166463.db2.gz UZJXXZZIIAZHAL-UHFFFAOYSA-N 0 0 184.239 1.159 50 0 in-vitro ADAARN NC(=S)Nc1ccc(O)cc1 5785479 169166481 /nfs/dbraw/zinc/16/64/81/169166481.db2.gz QICKOOCQSYZYQB-UHFFFAOYSA-N 0 0 168.221 1.048 50 0 ADAARN NC(=S)c1ccc(Cl)cc1N 33845706 169166502 /nfs/dbraw/zinc/16/65/02/169166502.db2.gz LTKVCPVQNOQNKY-UHFFFAOYSA-N 0 0 186.667 1.556 50 0 ADAARN NC(=S)c1cc(F)c(F)cc1F 83341599 169166513 /nfs/dbraw/zinc/16/65/13/169166513.db2.gz ICXNMNPXOLVDCO-UHFFFAOYSA-N 0 0 191.177 1.738 50 0 ADAARN NC(=S)NCc1ccccc1 5850155 169166539 /nfs/dbraw/zinc/16/65/39/169166539.db2.gz UCGFRIAOVLXVKL-UHFFFAOYSA-N 0 0 166.249 1.020 50 0 in-vitro ADAARN NC(=S)Nc1ccc(Cl)cc1 5785477 169166665 /nfs/dbraw/zinc/16/66/65/169166665.db2.gz XVEFWRUIYOXUGG-UHFFFAOYSA-N 0 0 186.667 1.996 50 0 in-vitro ADAARN NC(=S)c1cc(O)cc(Cl)c1 40448121 169166681 /nfs/dbraw/zinc/16/66/81/169166681.db2.gz OYAZALRLGOOWIZ-UHFFFAOYSA-N 0 0 187.651 1.680 50 0 ADAARN NC(=S)Nc1cccc(F)c1F 16125756 169166684 /nfs/dbraw/zinc/16/66/84/169166684.db2.gz UUQZTECZSCPOLX-UHFFFAOYSA-N 0 0 188.202 1.620 50 0 in-vitro ADAARN NC(=S)Nc1cccc(Cl)c1 5785035 169166706 /nfs/dbraw/zinc/16/67/06/169166706.db2.gz LSYZRUOXXOTVAV-UHFFFAOYSA-N 0 0 186.667 1.996 50 0 in-vitro ADAARN NC(=S)c1ccc(Cl)nc1 36533267 169166712 /nfs/dbraw/zinc/16/67/12/169166712.db2.gz DUAOYIOCUPZVPB-UHFFFAOYSA-N 0 0 172.640 1.369 50 0 ADAARN NC(=S)Nc1ccccc1F 6095140 169166725 /nfs/dbraw/zinc/16/67/25/169166725.db2.gz WYVZQQOFMQRNPF-UHFFFAOYSA-N 0 0 170.212 1.481 50 0 in-vitro ADAARN NC(=S)Nc1cc(F)ccc1F 156320 169166733 /nfs/dbraw/zinc/16/67/33/169166733.db2.gz JBWSNSWRTOFDBM-UHFFFAOYSA-N 0 0 188.202 1.620 50 0 in-vitro ADAARN NC(=S)[C@H]1CNc2ccccc2O1 40448214 169166742 /nfs/dbraw/zinc/16/67/42/169166742.db2.gz BOEFQBKVKXVHEE-MRVPVSSYSA-N 0 0 194.259 1.146 50 0 ADAARN NC(=S)Nc1n[nH]c2ccccc12 1392821 169166761 /nfs/dbraw/zinc/16/67/61/169166761.db2.gz LJKGRQGEMYUGNS-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 ADAARN NC(=S)c1cc(F)cc(F)c1 2523419 169166766 /nfs/dbraw/zinc/16/67/66/169166766.db2.gz UVKMTQYRQXSOOI-UHFFFAOYSA-N 0 0 173.187 1.599 50 0 ADAARN NC(=S)Nc1c(F)cccc1F 98989 169166791 /nfs/dbraw/zinc/16/67/91/169166791.db2.gz AWPKXPUZILRUDJ-UHFFFAOYSA-N 0 0 188.202 1.620 50 0 ADAARN NC(=S)c1ccc(F)cc1 165748 169166794 /nfs/dbraw/zinc/16/67/94/169166794.db2.gz VQFOHZWOKJQOGO-UHFFFAOYSA-N 0 0 155.197 1.460 50 0 in-vitro ADAARN NC(=S)Nc1cccc2n[nH]cc12 13598851 169166796 /nfs/dbraw/zinc/16/67/96/169166796.db2.gz YOIVTJPUQKBFBU-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 ADAARN NC(=S)Nc1ccccc1 3875720 169166802 /nfs/dbraw/zinc/16/68/02/169166802.db2.gz FULZLIGZKMKICU-UHFFFAOYSA-N 0 0 152.222 1.342 50 0 in-vivo ADAARN NC(=S)Nc1cccc(Cl)n1 98073378 169166814 /nfs/dbraw/zinc/16/68/14/169166814.db2.gz FXAVGDZZGZAWGV-UHFFFAOYSA-N 0 0 187.655 1.391 50 0 ADAARN NC(=S)NCCc1ccccc1 153658 169166830 /nfs/dbraw/zinc/16/68/30/169166830.db2.gz OFVGPHQYOCKLLM-UHFFFAOYSA-N 0 0 180.276 1.062 50 0 ADAARN NC(=S)Nc1cccc2[nH]ccc12 13571660 169166841 /nfs/dbraw/zinc/16/68/41/169166841.db2.gz VJWGIYAKXYJQPN-UHFFFAOYSA-N 0 0 191.259 1.823 50 0 ADAARN NC(=S)c1cc2ccccc2cn1 90412997 169166864 /nfs/dbraw/zinc/16/68/64/169166864.db2.gz YBAUGXZHOUTHEM-UHFFFAOYSA-N 0 0 188.255 1.869 50 0 ADAARN NC(=S)c1c[nH]c2ccccc12 19726660 169166904 /nfs/dbraw/zinc/16/69/04/169166904.db2.gz PPWNZMJWESSLGE-UHFFFAOYSA-N 0 0 176.244 1.802 50 0 in-vitro ADAARN NC(=S)Nc1ccccc1O 6095142 169166958 /nfs/dbraw/zinc/16/69/58/169166958.db2.gz VYBCFZXLXJUFPM-UHFFFAOYSA-N 0 0 168.221 1.048 50 0 in-vitro ADAARN NC(=S)Nc1ccc(Cl)cn1 4298864 169166969 /nfs/dbraw/zinc/16/69/69/169166969.db2.gz WEGKERUDVFDIST-UHFFFAOYSA-N 0 0 187.655 1.391 50 0 in-vitro ADAARN NC(=S)Nc1ccc2c(c1)CCC2 69968 169166984 /nfs/dbraw/zinc/16/69/84/169166984.db2.gz FFJKDGGVANMBQI-UHFFFAOYSA-N 0 0 192.287 1.831 50 0 in-vitro ADAARN NC(=S)Nc1ccc2c[nH]nc2c1 13598839 169166989 /nfs/dbraw/zinc/16/69/89/169166989.db2.gz ZEZWIBRGVUVPJD-UHFFFAOYSA-N 0 0 192.247 1.218 50 0 in-vitro ADAARN NC(=S)Nc1ccc2cc[nH]c2c1 13598789 169167041 /nfs/dbraw/zinc/16/70/41/169167041.db2.gz MFFJEOWVMAIHGL-UHFFFAOYSA-N 0 0 191.259 1.823 50 0 ADAARN NC1(C(F)(F)F)CCC1 57219005 169168881 /nfs/dbraw/zinc/16/88/81/169168881.db2.gz UYHQDFQKVUGCAQ-UHFFFAOYSA-N 0 0 139.120 1.430 50 0 in-vitro ADAARN [NH3+]C1(CC(=O)[O-])CCCCCCC1 72481782 169168958 /nfs/dbraw/zinc/16/89/58/169168958.db2.gz XFDQYMRVKKWZFF-UHFFFAOYSA-N 0 0 185.267 1.903 50 0 ADAARN [NH3+]C1(CCC(=O)[O-])CCCC1 82405949 169169019 /nfs/dbraw/zinc/16/90/19/169169019.db2.gz VTHNEHFAVXJPFR-UHFFFAOYSA-N 0 0 157.213 1.123 50 0 ADAARN NC1(C(F)(F)F)CCCC1 44831084 169169068 /nfs/dbraw/zinc/16/90/68/169169068.db2.gz MPDSDDJKOGFRGV-UHFFFAOYSA-N 0 0 153.147 1.820 50 0 in-vitro ADAARN NC1(C(F)(F)F)CC1 36533212 169169150 /nfs/dbraw/zinc/16/91/50/169169150.db2.gz FBWOFVFUKXZXKT-UHFFFAOYSA-N 0 0 125.093 1.040 50 0 in-vitro ADAARN [NH3+]C1(C(=O)[O-])CC(c2ccccc2)C1 57219020 169169207 /nfs/dbraw/zinc/16/92/07/169169207.db2.gz 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217713959 169169670 /nfs/dbraw/zinc/16/96/70/169169670.db2.gz HHGUMPXQWKCKLS-UHFFFAOYSA-N 0 0 169.224 1.123 50 0 ADAARN [NH3+]C1(CC(=O)[O-])CCCCC1 266127 169169682 /nfs/dbraw/zinc/16/96/82/169169682.db2.gz JTBWDIQPPZCDHV-UHFFFAOYSA-N 0 0 157.213 1.123 50 0 in-vitro ADAARN [NH3+]C1(C(=O)[O-])C2CC3CC(C2)CC1C3 1728294 169169754 /nfs/dbraw/zinc/16/97/54/169169754.db2.gz WQMQRNCPZFUGID-UHFFFAOYSA-N 0 0 195.262 1.225 50 0 in-vitro ADAARN N=C1NN=C(c2ccccc2)CS1 5773132 169170992 /nfs/dbraw/zinc/17/09/92/169170992.db2.gz SCQDMIFRQDAQPV-UHFFFAOYSA-N 0 0 191.259 1.452 50 0 in-vitro ADAARN [NH3+]C1CCC(CCC(=O)[O-])CC1 5373583 169172033 /nfs/dbraw/zinc/17/20/33/169172033.db2.gz JXIHVPNANCPWDE-UHFFFAOYSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+]C1[C@H]2CC3C[C@@H]1CC(C(=O)[O-])(C3)C2 34116054 169173810 /nfs/dbraw/zinc/17/38/10/169173810.db2.gz SOJVRVUWBAQBHZ-BFRHRWFQSA-N 0 0 195.262 1.225 50 0 ADAARN NCC(=O)c1c(F)cccc1F 16158685 169176200 /nfs/dbraw/zinc/17/62/00/169176200.db2.gz CLJFCMPUSKIUHO-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 in-vitro ADAARN NCC(=O)c1cccc2ccccc12 37633006 169176425 /nfs/dbraw/zinc/17/64/25/169176425.db2.gz QHMBKBAFLJNPNL-UHFFFAOYSA-N 0 0 185.226 1.981 50 0 in-vitro ADAARN NCC(=O)c1ccc(F)c(F)c1 16159279 169176504 /nfs/dbraw/zinc/17/65/04/169176504.db2.gz YIEXLURINXOEEH-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 in-vitro ADAARN NCC(=O)c1ccc(Cl)cc1 53993665 169176547 /nfs/dbraw/zinc/17/65/47/169176547.db2.gz KIFWACLIANOVDG-UHFFFAOYSA-N 0 0 169.611 1.481 50 0 in-vitro ADAARN NCC(=O)c1cc(F)ccc1F 36156240 169176576 /nfs/dbraw/zinc/17/65/76/169176576.db2.gz VISIIIUWEAZFLE-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 ADAARN NCC(=O)c1cccc(F)c1F 83553809 169176592 /nfs/dbraw/zinc/17/65/92/169176592.db2.gz XFUOIJFBCWVICW-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 in-vitro ADAARN NCC(=O)c1ccc(Cl)s1 36156271 169176608 /nfs/dbraw/zinc/17/66/08/169176608.db2.gz CRPDACSUKPQOQC-UHFFFAOYSA-N 0 0 175.640 1.543 50 0 ADAARN NCC(=O)c1cc2c(s1)CCCC2 39150642 169176667 /nfs/dbraw/zinc/17/66/67/169176667.db2.gz OXLILJCYRIUKCN-UHFFFAOYSA-N 0 0 195.287 1.768 50 0 ADAARN NCC(=O)c1cc(Cl)ccc1F 82588153 169176700 /nfs/dbraw/zinc/17/67/00/169176700.db2.gz TUSUBCZWLZIHBK-UHFFFAOYSA-N 0 0 187.601 1.621 50 0 in-vitro ADAARN NCC(=O)c1ccccc1Cl 22008275 169176859 /nfs/dbraw/zinc/17/68/59/169176859.db2.gz VDSDKOOEBXFJCU-UHFFFAOYSA-N 0 0 169.611 1.481 50 0 in-vitro ADAARN NCC(=O)c1ccc(OCCF)cc1 72226504 169176876 /nfs/dbraw/zinc/17/68/76/169176876.db2.gz WOGISUSMZBQAEL-UHFFFAOYSA-N 0 0 197.209 1.176 50 0 ADAARN NCC(=O)c1cc(F)cc(F)c1 16158688 169176986 /nfs/dbraw/zinc/17/69/86/169176986.db2.gz YYNOUPMEGGYLIK-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 in-vitro ADAARN NCC(=O)c1ccc2ccccc2c1 52530300 169177097 /nfs/dbraw/zinc/17/70/97/169177097.db2.gz CYZIVKKJMQBWTF-UHFFFAOYSA-N 0 0 185.226 1.981 50 0 in-vitro ADAARN NCC(=O)c1c(F)cccc1Cl 82880013 169177288 /nfs/dbraw/zinc/17/72/88/169177288.db2.gz PNPVTPRWXGQGRL-UHFFFAOYSA-N 0 0 187.601 1.621 50 0 ADAARN NCC(=O)c1ccc(F)cc1F 16158687 169177316 /nfs/dbraw/zinc/17/73/16/169177316.db2.gz ZATXLIJNSXGMBG-UHFFFAOYSA-N 0 0 171.146 1.106 50 0 in-vitro ADAARN NCC(=O)c1cccc(Cl)c1 54965039 169177358 /nfs/dbraw/zinc/17/73/58/169177358.db2.gz PKPOPBYRCOSRSW-UHFFFAOYSA-N 0 0 169.611 1.481 50 0 in-vitro ADAARN NCC(=O)c1c[nH]c2ccccc12 54954856 169177495 /nfs/dbraw/zinc/17/74/95/169177495.db2.gz RBEUYOPWLNUISU-UHFFFAOYSA-N 0 0 174.203 1.309 50 0 in-vitro ADAARN [NH3+]CCC1(CC(=O)[O-])CCCCC1 83341073 169178980 /nfs/dbraw/zinc/17/89/80/169178980.db2.gz OFESFQMJGZJFQT-UHFFFAOYSA-N 0 0 185.267 1.760 50 0 ADAARN [NH3+]CCCCCCCC(=O)[O-] 1689483 169180970 /nfs/dbraw/zinc/18/09/70/169180970.db2.gz UQXNEWQGGVUVQA-UHFFFAOYSA-N 0 0 159.229 1.370 50 0 in-vitro ADAARN [NH3+]CCCc1ccc(C(=O)[O-])cc1 1593024 169185688 /nfs/dbraw/zinc/18/56/88/169185688.db2.gz XKDVVEDKZOIEGM-UHFFFAOYSA-N 0 0 179.219 1.276 50 0 ADAARN [NH3+]CCCc1cccc(C(=O)[O-])c1 75845680 169185984 /nfs/dbraw/zinc/18/59/84/169185984.db2.gz WOSYBFHLWVFYDG-UHFFFAOYSA-N 0 0 179.219 1.276 50 0 in-vitro ADAARN [NH3+]CC[C@@H](Cc1ccccc1)C(=O)[O-] 95884119 169193124 /nfs/dbraw/zinc/19/31/24/169193124.db2.gz XAWSFIVAOWXDCN-JTQLQIEISA-N 0 0 193.246 1.279 50 0 in-vitro ADAARN [NH3+]CCSc1ccccc1C(=O)[O-] 1702134 169193500 /nfs/dbraw/zinc/19/35/00/169193500.db2.gz QMPRDIBFLDNMPD-UHFFFAOYSA-N 0 0 197.259 1.436 50 0 ADAARN [NH3+]CC[C@H](Cc1ccccc1)C(=O)[O-] 83341921 169194140 /nfs/dbraw/zinc/19/41/40/169194140.db2.gz XAWSFIVAOWXDCN-SNVBAGLBSA-N 0 0 193.246 1.279 50 0 in-vitro ADAARN [NH3+]CCc1c(-c2ccco2)o[n-]c1=O 34792388 169196523 /nfs/dbraw/zinc/19/65/23/169196523.db2.gz OSALGMZBDFCSJY-UHFFFAOYSA-N 0 0 194.190 1.141 50 0 ADAARN [NH3+]CCc1c(F)cc(O)cc1F 40846059 169196608 /nfs/dbraw/zinc/19/66/08/169196608.db2.gz RWSBYJCYOKCTOS-UHFFFAOYSA-N 0 0 173.162 1.172 50 0 ADAARN [NH3+]CCc1cc(O)cc(F)c1 84426876 169196881 /nfs/dbraw/zinc/19/68/81/169196881.db2.gz GSAWHWPVHDYCNN-UHFFFAOYSA-N 0 0 155.172 1.033 50 0 ADAARN [NH3+]C[C@@H](CC(=O)[O-])C1CCCCC1 6562382 169201402 /nfs/dbraw/zinc/20/14/02/169201402.db2.gz COWRXQGSKBKNDU-SECBINFHSA-N 0 0 185.267 1.616 50 0 in-vitro ADAARN [NH3+]C[C@@H](CC1CCCC1)C(=O)[O-] 51690119 169201740 /nfs/dbraw/zinc/20/17/40/169201740.db2.gz YLRYOSMRXZIAHT-MRVPVSSYSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN [NH3+]C[C@@H](CC(=O)[O-])c1ccc(F)cc1 6093247 169201777 /nfs/dbraw/zinc/20/17/77/169201777.db2.gz QWHXHLDNSXLAPX-MRVPVSSYSA-N 0 0 197.209 1.343 50 0 in-vitro ADAARN [NH3+]C[C@@H](CC(=O)[O-])c1ccccc1 52605 169201923 /nfs/dbraw/zinc/20/19/23/169201923.db2.gz DAFOCGYVTAOKAJ-SECBINFHSA-N 0 0 179.219 1.204 50 0 in-man ADAARN [NH3+]C[C@@H](C(=O)[O-])C1CCCCCC1 76630751 169201995 /nfs/dbraw/zinc/20/19/95/169201995.db2.gz DLNUERAXRRIPRL-SECBINFHSA-N 0 0 185.267 1.616 50 0 ADAARN [NH3+]C[C@@H](CC(=O)[O-])C1CCCC1 13916575 169202006 /nfs/dbraw/zinc/20/20/06/169202006.db2.gz ISPRESQXVWDLJS-MRVPVSSYSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN [NH3+]C[C@@H](C(=O)[O-])c1ccc(Cl)cc1 26895636 169202093 /nfs/dbraw/zinc/20/20/93/169202093.db2.gz NCFOMSKIIHPPCQ-MRVPVSSYSA-N 0 0 199.637 1.467 50 0 ADAARN [NH3+]C[C@@H](CC(=O)[O-])Cc1ccccc1 33961671 169202268 /nfs/dbraw/zinc/20/22/68/169202268.db2.gz SMWZNXFMLNNMFB-SNVBAGLBSA-N 0 0 193.246 1.279 50 0 ADAARN [NH3+]C[C@@H](Cc1cccc(F)c1)C(=O)[O-] 20579638 169203553 /nfs/dbraw/zinc/20/35/53/169203553.db2.gz USFZHZWKZDLANT-MRVPVSSYSA-N 0 0 197.209 1.028 50 0 in-vitro ADAARN [NH3+]C[C@@H](Cc1ccccc1F)C(=O)[O-] 11979093 169203947 /nfs/dbraw/zinc/20/39/47/169203947.db2.gz WZCLOOIHOICGMS-MRVPVSSYSA-N 0 0 197.209 1.028 50 0 in-vitro ADAARN [NH3+]C[C@@H](O)c1cc2ccccc2s1 2525313 169204221 /nfs/dbraw/zinc/20/42/21/169204221.db2.gz DBAUVLAWSVALIA-MRVPVSSYSA-N 0 0 193.271 1.893 50 0 in-vitro ADAARN [NH3+]C[C@@H](O)c1ccc(Cl)s1 43256347 169204407 /nfs/dbraw/zinc/20/44/07/169204407.db2.gz UWHBZOSXJAJDEY-SCSAIBSYSA-N 0 0 177.656 1.394 50 0 in-vitro ADAARN [NH3+]C[C@@H](O)c1c(F)cccc1Cl 11802889 169205163 /nfs/dbraw/zinc/20/51/63/169205163.db2.gz HXDRCSMKDPIXAA-SSDOTTSWSA-N 0 0 189.617 1.471 50 0 in-vitro ADAARN [NH3+]C[C@H]1CC[C@H](CC(=O)[O-])CC1 252586225 169209900 /nfs/dbraw/zinc/20/99/00/169209900.db2.gz OILYAPVNRYNPRT-ZKCHVHJHSA-N 0 0 171.240 1.226 50 0 ADAARN [NH3+]C[C@H](Cc1cccc(F)c1)C(=O)[O-] 20579641 169210978 /nfs/dbraw/zinc/21/09/78/169210978.db2.gz USFZHZWKZDLANT-QMMMGPOBSA-N 0 0 197.209 1.028 50 0 in-vitro ADAARN [NH3+]C[C@H](CC(=O)[O-])C1CCCCC1 6562381 169211013 /nfs/dbraw/zinc/21/10/13/169211013.db2.gz COWRXQGSKBKNDU-VIFPVBQESA-N 0 0 185.267 1.616 50 0 in-vitro ADAARN [NH3+]C[C@H](CC(=O)[O-])Cc1ccccc1 33961670 169211406 /nfs/dbraw/zinc/21/14/06/169211406.db2.gz SMWZNXFMLNNMFB-JTQLQIEISA-N 0 0 193.246 1.279 50 0 ADAARN [NH3+]C[C@H](C(=O)[O-])c1ccc(Cl)cc1 2586080 169211451 /nfs/dbraw/zinc/21/14/51/169211451.db2.gz NCFOMSKIIHPPCQ-QMMMGPOBSA-N 0 0 199.637 1.467 50 0 ADAARN [NH3+]C[C@H](C(=O)[O-])C1CCCCCC1 76630754 169211512 /nfs/dbraw/zinc/21/15/12/169211512.db2.gz DLNUERAXRRIPRL-VIFPVBQESA-N 0 0 185.267 1.616 50 0 ADAARN [NH3+]C[C@H](CC(=O)[O-])c1ccc(F)cc1 6093177 169211529 /nfs/dbraw/zinc/21/15/29/169211529.db2.gz QWHXHLDNSXLAPX-QMMMGPOBSA-N 0 0 197.209 1.343 50 0 in-vivo ADAARN [NH3+]C[C@H](CC(=O)[O-])C1CCCC1 25834 169211732 /nfs/dbraw/zinc/21/17/32/169211732.db2.gz ISPRESQXVWDLJS-QMMMGPOBSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN [NH3+]C[C@H](CC(=O)[O-])c1ccccc1 52604 169211827 /nfs/dbraw/zinc/21/18/27/169211827.db2.gz DAFOCGYVTAOKAJ-VIFPVBQESA-N 0 0 179.219 1.204 50 0 in-man ADAARN [NH3+]C[C@H](CC1CCCC1)C(=O)[O-] 51690118 169212014 /nfs/dbraw/zinc/21/20/14/169212014.db2.gz YLRYOSMRXZIAHT-QMMMGPOBSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN [NH3+]C[C@H](Cc1ccccc1F)C(=O)[O-] 11979098 169212081 /nfs/dbraw/zinc/21/20/81/169212081.db2.gz WZCLOOIHOICGMS-QMMMGPOBSA-N 0 0 197.209 1.028 50 0 in-vitro ADAARN [NH3+]Cc1cc(F)c([O-])c(F)c1 26832456 169220926 /nfs/dbraw/zinc/22/09/26/169220926.db2.gz XIGBWMMDVPCKSD-UHFFFAOYSA-N 0 0 159.135 1.129 50 0 ADAARN [NH3+]Cc1cc(=O)n(-c2ccccc2)[n-]1 102719969 169220958 /nfs/dbraw/zinc/22/09/58/169220958.db2.gz MOHBVWNTJXBMKO-UHFFFAOYSA-N 0 0 189.218 1.037 50 0 ADAARN [NH3+]Cc1cc(F)c(C(=O)[O-])c(F)c1 75927645 169221199 /nfs/dbraw/zinc/22/11/99/169221199.db2.gz HVBPGGFCZUVKJJ-UHFFFAOYSA-N 0 0 187.145 1.122 50 0 in-vitro ADAARN [NH3+]Cc1ccc(CCC(=O)[O-])cc1 88189756 169222450 /nfs/dbraw/zinc/22/24/50/169222450.db2.gz DUJUIINMJGEKKA-UHFFFAOYSA-N 0 0 179.219 1.163 50 0 in-vitro ADAARN [NH3+]Cc1ccc(C(=O)[O-])c(C2CC2)n1 90225813 169222748 /nfs/dbraw/zinc/22/27/48/169222748.db2.gz FHIPEJNLECMJGD-UHFFFAOYSA-N 0 0 192.218 1.116 50 0 in-vitro ADAARN [NH3+]Cc1ccccc1CCC(=O)[O-] 142772673 169224793 /nfs/dbraw/zinc/22/47/93/169224793.db2.gz KVGVNXNMVXJECI-UHFFFAOYSA-N 0 0 179.219 1.163 50 0 ADAARN [NH3+]Cc1cccc(CCC(=O)[O-])c1 96316026 169224885 /nfs/dbraw/zinc/22/48/85/169224885.db2.gz IIFWPQVEDPPALP-UHFFFAOYSA-N 0 0 179.219 1.163 50 0 ADAARN NCc1nc(-c2ccsc2)no1 35219718 169228238 /nfs/dbraw/zinc/22/82/38/169228238.db2.gz RHJYSABXBGCGSJ-UHFFFAOYSA-N 0 0 181.220 1.257 50 0 ADAARN NCc1nc(-c2ccc(F)cc2)no1 20216366 169228294 /nfs/dbraw/zinc/22/82/94/169228294.db2.gz PIQUZURVXAWOPF-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 in-vitro ADAARN NCc1nc2c(F)cccc2o1 74338391 169228429 /nfs/dbraw/zinc/22/84/29/169228429.db2.gz HLHQXBZIUNYAJL-UHFFFAOYSA-N 0 0 166.155 1.426 50 0 ADAARN NCc1nc2ccc(Cl)cc2o1 14987885 169228438 /nfs/dbraw/zinc/22/84/38/169228438.db2.gz GGBMLKKASVIWMW-UHFFFAOYSA-N 0 0 182.610 1.940 50 0 ADAARN NCc1nc(C2CCCCC2)no1 21817890 169228753 /nfs/dbraw/zinc/22/87/53/169228753.db2.gz WQLPDVOLWMKLQO-UHFFFAOYSA-N 0 0 181.239 1.576 50 0 in-vitro ADAARN NCc1nc(-c2cccs2)no1 8729346 169228763 /nfs/dbraw/zinc/22/87/63/169228763.db2.gz JXTFAMQWTHIXKT-UHFFFAOYSA-N 0 0 181.220 1.257 50 0 in-vitro ADAARN NCc1nc(-c2ccccc2F)no1 13997813 169228802 /nfs/dbraw/zinc/22/88/02/169228802.db2.gz RMGPTFMTLZSYSG-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 in-vitro ADAARN NCc1nc(Cc2ccccc2)no1 6677131 169228867 /nfs/dbraw/zinc/22/88/67/169228867.db2.gz GQASRVLTKCPNCP-UHFFFAOYSA-N 0 0 189.218 1.119 50 0 in-vitro ADAARN NCc1nc2ccc(F)cc2o1 74338388 169228933 /nfs/dbraw/zinc/22/89/33/169228933.db2.gz SVYNQNZWATUZCH-UHFFFAOYSA-N 0 0 166.155 1.426 50 0 ADAARN NCc1nc2cc(F)ccc2o1 34924852 169229191 /nfs/dbraw/zinc/22/91/91/169229191.db2.gz YUBZHWQAFHIACC-UHFFFAOYSA-N 0 0 166.155 1.426 50 0 in-vitro ADAARN NCc1nc(-c2cccc(F)c2)no1 20216368 169229586 /nfs/dbraw/zinc/22/95/86/169229586.db2.gz IMPZJQKVXUVXRN-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 ADAARN NCc1nc(C2CCCC2)no1 37756546 169229603 /nfs/dbraw/zinc/22/96/03/169229603.db2.gz KODANQCNOCJCMZ-UHFFFAOYSA-N 0 0 167.212 1.186 50 0 in-vitro ADAARN NCc1nc(Cc2cccs2)no1 21953288 169229661 /nfs/dbraw/zinc/22/96/61/169229661.db2.gz XFUKSEFNZNMJAP-UHFFFAOYSA-N 0 0 195.247 1.181 50 0 in-vitro ADAARN NCc1nc2cc(Cl)ccc2o1 14987879 169230018 /nfs/dbraw/zinc/23/00/18/169230018.db2.gz JNUWJMBBBWTDGL-UHFFFAOYSA-N 0 0 182.610 1.940 50 0 ADAARN NCc1nc(-c2ccccc2)no1 3882675 169230065 /nfs/dbraw/zinc/23/00/65/169230065.db2.gz QFBMJBDECSEYCZ-UHFFFAOYSA-N 0 0 175.191 1.195 50 0 in-vitro ADAARN NCc1nnc(-c2ccccc2)o1 5234854 169230407 /nfs/dbraw/zinc/23/04/07/169230407.db2.gz NSDZEDPPVWGLBQ-UHFFFAOYSA-N 0 0 175.191 1.195 50 0 in-vitro ADAARN NCc1nnc(-c2ccccc2)s1 39396728 169230791 /nfs/dbraw/zinc/23/07/91/169230791.db2.gz XUJWBTRPNYDMJM-UHFFFAOYSA-N 0 0 191.259 1.664 50 0 in-vitro ADAARN NCc1nc2ccccc2o1 5771233 169230885 /nfs/dbraw/zinc/23/08/85/169230885.db2.gz YKUMWOOPDHGKIR-UHFFFAOYSA-N 0 0 148.165 1.287 50 0 in-vitro ADAARN NCc1ncc(-c2ccccc2)o1 11586983 169231045 /nfs/dbraw/zinc/23/10/45/169231045.db2.gz YAWUPQZCCORVHG-UHFFFAOYSA-N 0 0 174.203 1.800 50 0 in-vitro ADAARN NCc1nnc(-c2cccs2)o1 11585598 169231049 /nfs/dbraw/zinc/23/10/49/169231049.db2.gz OQOQNQVKHZUAFH-UHFFFAOYSA-N 0 0 181.220 1.257 50 0 ADAARN NCc1ncc(C(F)(F)F)s1 107229026 169231061 /nfs/dbraw/zinc/23/10/61/169231061.db2.gz GPVZTRVJWUDRTN-UHFFFAOYSA-N 0 0 182.170 1.621 50 0 ADAARN NCc1noc(-c2ccccc2)n1 3882923 169232257 /nfs/dbraw/zinc/23/22/57/169232257.db2.gz JEFIFQRLLDJFSE-UHFFFAOYSA-N 0 0 175.191 1.195 50 0 in-vitro ADAARN NCc1noc(-c2cccs2)n1 8729396 169232382 /nfs/dbraw/zinc/23/23/82/169232382.db2.gz UKHKMVOPNGHNFA-UHFFFAOYSA-N 0 0 181.220 1.257 50 0 in-vitro ADAARN NCc1noc(Cc2ccccc2)n1 19092876 169232483 /nfs/dbraw/zinc/23/24/83/169232483.db2.gz YPGFXSHIPBNUIM-UHFFFAOYSA-N 0 0 189.218 1.119 50 0 in-vitro ADAARN NCc1noc(-c2ccc(F)cc2)n1 14987768 169232553 /nfs/dbraw/zinc/23/25/53/169232553.db2.gz KQVUACDFZVBLSI-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 ADAARN NCc1nnc(Cc2ccccc2)o1 11585642 169232578 /nfs/dbraw/zinc/23/25/78/169232578.db2.gz PDBPEHJDTFADTJ-UHFFFAOYSA-N 0 0 189.218 1.119 50 0 ADAARN NCc1noc(-c2cccc(F)c2)n1 19682196 169232588 /nfs/dbraw/zinc/23/25/88/169232588.db2.gz LPQNNGYEDWYOBJ-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 in-vitro ADAARN NCc1noc(Cc2cccs2)n1 29866032 169232974 /nfs/dbraw/zinc/23/29/74/169232974.db2.gz RNHNLXIDVUYOAS-UHFFFAOYSA-N 0 0 195.247 1.181 50 0 in-vitro ADAARN NCc1noc(-c2ccccc2F)n1 19682194 169232994 /nfs/dbraw/zinc/23/29/94/169232994.db2.gz HKUICAVZWQJAEL-UHFFFAOYSA-N 0 0 193.181 1.334 50 0 in-vitro ADAARN NCc1noc(C2CCCC2)n1 19090789 169233188 /nfs/dbraw/zinc/23/31/88/169233188.db2.gz MQJDVQQPQSXGDZ-UHFFFAOYSA-N 0 0 167.212 1.186 50 0 in-vitro ADAARN NCc1noc(C2CCCCC2)n1 15417227 169233365 /nfs/dbraw/zinc/23/33/65/169233365.db2.gz POFAHYUTBXLOBQ-UHFFFAOYSA-N 0 0 181.239 1.576 50 0 ADAARN NCc1noc(-c2ccsc2)n1 39947569 169233372 /nfs/dbraw/zinc/23/33/72/169233372.db2.gz MSFWWMBJLSTUIZ-UHFFFAOYSA-N 0 0 181.220 1.257 50 0 ADAARN NN1CCC[C@@H]1Cc1ccccc1 77266313 169233791 /nfs/dbraw/zinc/23/37/91/169233791.db2.gz NDOUOHKIRARCFP-LLVKDONJSA-N 0 0 176.263 1.567 50 0 ADAARN NN1CCC[C@H]1c1ccccc1 38549154 169234045 /nfs/dbraw/zinc/23/40/45/169234045.db2.gz PRKFHQWMICWPRU-JTQLQIEISA-N 0 0 162.236 1.697 50 0 ADAARN NN1CCC[C@H]1Cc1ccccc1 77266306 169234073 /nfs/dbraw/zinc/23/40/73/169234073.db2.gz NDOUOHKIRARCFP-NSHDSACASA-N 0 0 176.263 1.567 50 0 ADAARN NN1CCc2ccc(F)cc21 34249546 169234084 /nfs/dbraw/zinc/23/40/84/169234084.db2.gz YXFBUHKJKDIRRN-UHFFFAOYSA-N 0 0 152.172 1.062 50 0 ADAARN NN1CCC[C@@H]1c1ccccc1 38549156 169234214 /nfs/dbraw/zinc/23/42/14/169234214.db2.gz PRKFHQWMICWPRU-SNVBAGLBSA-N 0 0 162.236 1.697 50 0 ADAARN NNCc1cccc(C(F)(F)F)c1 19171902 169236444 /nfs/dbraw/zinc/23/64/44/169236444.db2.gz ZWJSVMVEQWKXJZ-UHFFFAOYSA-N 0 0 190.168 1.669 50 0 in-vitro ADAARN NNCc1ccccc1C(F)(F)F 19272664 169236475 /nfs/dbraw/zinc/23/64/75/169236475.db2.gz DMMFSCDINNZFAG-UHFFFAOYSA-N 0 0 190.168 1.669 50 0 in-vitro ADAARN NNCc1ccc(Cl)s1 19410224 169236498 /nfs/dbraw/zinc/23/64/98/169236498.db2.gz DQRWABUCYOMVGG-UHFFFAOYSA-N 0 0 162.645 1.365 50 0 ADAARN NNCc1cccc(Cl)c1 19169165 169236540 /nfs/dbraw/zinc/23/65/40/169236540.db2.gz LZWGHTUFBHAOHN-UHFFFAOYSA-N 0 0 156.616 1.303 50 0 in-vitro ADAARN NNCc1ccc(OC(F)F)cc1 19172895 169236560 /nfs/dbraw/zinc/23/65/60/169236560.db2.gz KRNKUCASABBLAI-UHFFFAOYSA-N 0 0 188.177 1.251 50 0 in-vitro ADAARN NNCc1cnc2ccccc2c1 37406174 169236595 /nfs/dbraw/zinc/23/65/95/169236595.db2.gz BGQLQINLPFFFKE-UHFFFAOYSA-N 0 0 173.219 1.198 50 0 in-vitro ADAARN NNCCCc1ccccc1 19167733 169236607 /nfs/dbraw/zinc/23/66/07/169236607.db2.gz DJQQFWAGPAXTHH-UHFFFAOYSA-N 0 0 150.225 1.083 50 0 in-vitro ADAARN NNCC1CCCCC1 19172733 169236616 /nfs/dbraw/zinc/23/66/16/169236616.db2.gz BDHMBGHSWFWYSP-UHFFFAOYSA-N 0 0 128.219 1.030 50 0 in-man ADAARN NNC12CC3CC(CC(C3)C1)C2 19167562 169236688 /nfs/dbraw/zinc/23/66/88/169236688.db2.gz KMEKJUFLHHAUKR-UHFFFAOYSA-N 0 0 166.268 1.419 50 0 in-vitro ADAARN NNCc1c(Cl)cccc1Cl 19169007 169236714 /nfs/dbraw/zinc/23/67/14/169236714.db2.gz FUJFXSUHLRUWEC-UHFFFAOYSA-N 0 0 191.061 1.957 50 0 in-vitro ADAARN NNCCOc1ccc(Cl)cc1 19166911 169236728 /nfs/dbraw/zinc/23/67/28/169236728.db2.gz VFIIPEQXYJLYCV-UHFFFAOYSA-N 0 0 186.642 1.182 50 0 in-vitro ADAARN NNCc1cccc2ccccc12 22150708 169236766 /nfs/dbraw/zinc/23/67/66/169236766.db2.gz ZCHQLJHNQLLRNW-UHFFFAOYSA-N 0 0 172.231 1.803 50 0 in-vitro ADAARN NNC(=S)c1ccc(Cl)cc1 39234903 169236775 /nfs/dbraw/zinc/23/67/75/169236775.db2.gz LIEZULYVFSHGIR-UHFFFAOYSA-N 0 0 186.667 1.479 50 0 ADAARN NNCc1ccc(Cl)c(Cl)c1 19171899 169236801 /nfs/dbraw/zinc/23/68/01/169236801.db2.gz OMBMILBFFMGAJD-UHFFFAOYSA-N 0 0 191.061 1.957 50 0 in-vitro ADAARN NNCc1ccccc1Cl 19169213 169236903 /nfs/dbraw/zinc/23/69/03/169236903.db2.gz BMCMWXOVSVJGOR-UHFFFAOYSA-N 0 0 156.616 1.303 50 0 in-vitro ADAARN NNCc1ccc2ccccc2c1 19172861 169236991 /nfs/dbraw/zinc/23/69/91/169236991.db2.gz VWAKMCBHVWHZAL-UHFFFAOYSA-N 0 0 172.231 1.803 50 0 in-vitro ADAARN NNCc1csc(Cl)c1 95743107 169237020 /nfs/dbraw/zinc/23/70/20/169237020.db2.gz JXZZBHOKSXPDJE-UHFFFAOYSA-N 0 0 162.645 1.365 50 0 ADAARN NNCc1cc(F)cc(Cl)c1 96125948 169237039 /nfs/dbraw/zinc/23/70/39/169237039.db2.gz XDXDPCDHLBCNES-UHFFFAOYSA-N 0 0 174.606 1.442 50 0 ADAARN NNCc1ccc(Cl)cc1 19169163 169237046 /nfs/dbraw/zinc/23/70/46/169237046.db2.gz OEMUGKBHGOCMKZ-UHFFFAOYSA-N 0 0 156.616 1.303 50 0 in-vitro ADAARN NNC1CCCCCC1 19401378 169237056 /nfs/dbraw/zinc/23/70/56/169237056.db2.gz NZBWCDZDVBWHOD-UHFFFAOYSA-N 0 0 128.219 1.173 50 0 in-vitro ADAARN NNCc1ccc(Cl)cc1Cl 19171891 169237076 /nfs/dbraw/zinc/23/70/76/169237076.db2.gz MOXMLBBLTBHKOW-UHFFFAOYSA-N 0 0 191.061 1.957 50 0 in-vitro ADAARN NNCc1ccc(F)cc1Cl 21965599 169237080 /nfs/dbraw/zinc/23/70/80/169237080.db2.gz MYNJXMGVVBFZHF-UHFFFAOYSA-N 0 0 174.606 1.442 50 0 ADAARN NNCc1c(F)cccc1Cl 19171075 169237090 /nfs/dbraw/zinc/23/70/90/169237090.db2.gz NKFCYZBTEJQTNX-UHFFFAOYSA-N 0 0 174.606 1.442 50 0 in-vitro ADAARN NNC1CCC(F)(F)CC1 96032274 169237099 /nfs/dbraw/zinc/23/70/99/169237099.db2.gz SXKJNUMYKJUOEO-UHFFFAOYSA-N 0 0 150.172 1.028 50 0 ADAARN NNCc1ccc(C(F)(F)F)cc1 19167803 169237108 /nfs/dbraw/zinc/23/71/08/169237108.db2.gz JYHYIFWDMFXPFG-UHFFFAOYSA-N 0 0 190.168 1.669 50 0 in-vitro ADAARN NNCc1ccc2ccccc2n1 19267076 169237112 /nfs/dbraw/zinc/23/71/12/169237112.db2.gz MFRASMHRMFKLFD-UHFFFAOYSA-N 0 0 173.219 1.198 50 0 ADAARN NNC(=S)c1cc(F)ccc1F 88189433 169237136 /nfs/dbraw/zinc/23/71/36/169237136.db2.gz AIJAWHCDDLGREM-UHFFFAOYSA-N 0 0 188.202 1.104 50 0 ADAARN NNCc1cc(Cl)ccc1Cl 19274402 169237183 /nfs/dbraw/zinc/23/71/83/169237183.db2.gz JAQZKBKDMHKOBT-UHFFFAOYSA-N 0 0 191.061 1.957 50 0 in-vitro ADAARN NNCCC1CCCCC1 20252016 169237187 /nfs/dbraw/zinc/23/71/87/169237187.db2.gz HKIVTJOODWTEBW-UHFFFAOYSA-N 0 0 142.246 1.420 50 0 ADAARN NNCc1cccc(Cl)c1Cl 19265525 169237198 /nfs/dbraw/zinc/23/71/98/169237198.db2.gz YXLOOEQTKMDKRW-UHFFFAOYSA-N 0 0 191.061 1.957 50 0 ADAARN NNc1c(F)cccc1Cl 2584281 169237286 /nfs/dbraw/zinc/23/72/86/169237286.db2.gz CGMWMYHEKGCISN-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1ccc(Cl)cc1F 1494959 169237302 /nfs/dbraw/zinc/23/73/02/169237302.db2.gz XPCUCLZMXMWSNS-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1cc(Cl)ccc1F 2243287 169237371 /nfs/dbraw/zinc/23/73/71/169237371.db2.gz BDLYNYOFMXOFDE-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1c(F)c(F)c(F)c(F)c1F 2022416 169237400 /nfs/dbraw/zinc/23/74/00/169237400.db2.gz BYCUWCJUPSUFBX-UHFFFAOYSA-N 0 0 198.094 1.668 50 0 in-vitro ADAARN NNc1c(F)cc(F)cc1F 2384130 169237404 /nfs/dbraw/zinc/23/74/04/169237404.db2.gz KSKADWHKCXNUAA-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 ADAARN NNc1cc(=O)oc2ccccc12 65260 169237413 /nfs/dbraw/zinc/23/74/13/169237413.db2.gz CEGRKLUHIWROGH-UHFFFAOYSA-N 0 0 176.175 1.079 50 0 ADAARN NNc1ccc(Br)nc1 62152141 169237424 /nfs/dbraw/zinc/23/74/24/169237424.db2.gz NNXMHHZWYHESGQ-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN NNc1ccc(Br)cc1 88596 169237466 /nfs/dbraw/zinc/23/74/66/169237466.db2.gz NRESDXFFSNBDGP-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN NNc1cc(F)cc(F)c1 404219 169237511 /nfs/dbraw/zinc/23/75/11/169237511.db2.gz WSTOVLQLTOEWSI-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NNc1ccc(Cl)cc1 88600 169237519 /nfs/dbraw/zinc/23/75/19/169237519.db2.gz XXNOGQJZAOXWAQ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN NNc1ccc(C(F)(F)F)nc1 40435346 169237533 /nfs/dbraw/zinc/23/75/33/169237533.db2.gz KLLXIDZXMUALHC-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 in-vitro ADAARN NNc1cc(F)c(F)c(F)c1 44564074 169237536 /nfs/dbraw/zinc/23/75/36/169237536.db2.gz XBHDRYVDGKJDJL-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 in-vitro ADAARN NNc1c(F)c(F)cc(F)c1F 35750 169237586 /nfs/dbraw/zinc/23/75/86/169237586.db2.gz TYMFVEOXNZYYTF-UHFFFAOYSA-N 0 0 180.104 1.529 50 0 in-vitro ADAARN NNc1cc(F)cc(F)c1F 61118032 169237651 /nfs/dbraw/zinc/23/76/51/169237651.db2.gz RUQZFYKHVDKIKW-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 ADAARN NNc1ccc(F)c(F)c1F 2243115 169237668 /nfs/dbraw/zinc/23/76/68/169237668.db2.gz ONWVPBUQBGCQRR-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 in-vitro ADAARN NNc1cc(Cl)nc(Cl)c1 3958496 169237672 /nfs/dbraw/zinc/23/76/72/169237672.db2.gz ZOZAXELOAJLSFK-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN NNc1ccc(F)c(F)c1 2243112 169237675 /nfs/dbraw/zinc/23/76/75/169237675.db2.gz KBSCNXDDCDSLLP-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NNc1ccc(F)cc1F 153133 169237694 /nfs/dbraw/zinc/23/76/94/169237694.db2.gz RLZUIPTYDYCNQI-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NN[C@H]1CCc2c(F)cccc21 96576408 169237705 /nfs/dbraw/zinc/23/77/05/169237705.db2.gz QSAPOTUHRQGNCX-VIFPVBQESA-N 0 0 166.199 1.276 50 0 ADAARN NNc1ccc(F)cc1Cl 2243413 169237751 /nfs/dbraw/zinc/23/77/51/169237751.db2.gz QGERBEFFJDZVKR-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1c(F)cc(F)cc1Cl 88613695 169237756 /nfs/dbraw/zinc/23/77/56/169237756.db2.gz QMVMJKUFXVUBNZ-UHFFFAOYSA-N 0 0 178.569 1.904 50 0 in-vitro ADAARN NNc1ccc(C(F)(F)F)cc1 159631 169237761 /nfs/dbraw/zinc/23/77/61/169237761.db2.gz DBNLGTYGKCMLLR-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN NN[C@@H]1CCc2c(F)cccc21 96576410 169237833 /nfs/dbraw/zinc/23/78/33/169237833.db2.gz QSAPOTUHRQGNCX-SECBINFHSA-N 0 0 166.199 1.276 50 0 ADAARN NNc1ccc(-c2cccs2)nn1 6658129 169237839 /nfs/dbraw/zinc/23/78/39/169237839.db2.gz ARNOKZCUVMCJQP-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 ADAARN NN=c1cc2[nH]ccnc-2cc1F 507872 169237862 /nfs/dbraw/zinc/23/78/62/169237862.db2.gz SEXNPRMFYGOVEE-UHFFFAOYSA-N 0 0 178.170 1.055 50 0 ADAARN NNc1c(Cl)cncc1Cl 162971 169237894 /nfs/dbraw/zinc/23/78/94/169237894.db2.gz IKQCIXCXRNHCFB-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN NNc1c(F)cccc1F 2243111 169237931 /nfs/dbraw/zinc/23/79/31/169237931.db2.gz IPCPEQXQGSGYCE-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NNc1cc(F)ccc1F 153197 169237979 /nfs/dbraw/zinc/23/79/79/169237979.db2.gz JNBRDOQHPXUXLY-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NNc1ccc(Cl)nc1 22200171 169237998 /nfs/dbraw/zinc/23/79/98/169237998.db2.gz XHEJLXPUJJYRBJ-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN NNc1cc(F)c(F)cc1F 61093784 169238031 /nfs/dbraw/zinc/23/80/31/169238031.db2.gz PYJRXQAOUPFQRW-UHFFFAOYSA-N 0 0 162.114 1.390 50 0 in-vitro ADAARN NNc1ccc(F)c(Cl)c1 153199 169238052 /nfs/dbraw/zinc/23/80/52/169238052.db2.gz DUORBNTWCCJANU-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1ccc(F)cc1 85251 169238082 /nfs/dbraw/zinc/23/80/82/169238082.db2.gz ZXBMIRYQUFQQNX-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN NNc1cc(F)ccc1Cl 2243109 169238114 /nfs/dbraw/zinc/23/81/14/169238114.db2.gz KVRPQPVFZQQCRB-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1ccc(Cl)c(F)c1 42578007 169238120 /nfs/dbraw/zinc/23/81/20/169238120.db2.gz MDOBNCTWLDLXME-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1cc(F)cc(Cl)c1 83250305 169238128 /nfs/dbraw/zinc/23/81/28/169238128.db2.gz XDSFQZXJAPOUHX-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NN=c1cccc2[nH]cccc1-2 4343483 169238186 /nfs/dbraw/zinc/23/81/86/169238186.db2.gz YZKWEHGEHPCODG-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NNc1cccc(Cl)n1 168495 169238231 /nfs/dbraw/zinc/23/82/31/169238231.db2.gz HFTSPKIAXHZROA-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN NN=c1[nH]c2c(F)cccc2s1 2455648 169238245 /nfs/dbraw/zinc/23/82/45/169238245.db2.gz XEGVEMYIOVYRHM-UHFFFAOYSA-N 0 0 183.211 1.721 50 0 in-vitro ADAARN NN=c1[nH]c2ccc(Cl)cc2o1 19093433 169238248 /nfs/dbraw/zinc/23/82/48/169238248.db2.gz MFBZXNCPIAFRAT-UHFFFAOYSA-N 0 0 183.598 1.767 50 0 in-vitro ADAARN NNc1ccccc1F 153109 169238269 /nfs/dbraw/zinc/23/82/69/169238269.db2.gz PENWGQNPFRRVQI-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN NNc1cccc(F)c1 164739 169238292 /nfs/dbraw/zinc/23/82/92/169238292.db2.gz HFSXFDKOXKNGIA-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN NNc1ccc2ncccc2c1 39208484 169238298 /nfs/dbraw/zinc/23/82/98/169238298.db2.gz CLEZMGKIRJUQCT-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NN=c1[nH]c(-c2ccccn2)cs1 1415172 169238313 /nfs/dbraw/zinc/23/83/13/169238313.db2.gz OGAJCDDSDIMJEX-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 ADAARN NNc1ccc2ccncc2c1 104545525 169238329 /nfs/dbraw/zinc/23/83/29/169238329.db2.gz NVDGJIFJXLVCQU-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN NN=c1ccc2ccccc2[nH]1 18169437 169238395 /nfs/dbraw/zinc/23/83/95/169238395.db2.gz QMVCLSHKMIGEFN-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NNc1ccncc1Br 330829 169238431 /nfs/dbraw/zinc/23/84/31/169238431.db2.gz YQFOKCAJSZDRHX-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 ADAARN NNc1cccc(Cl)c1F 2243192 169238437 /nfs/dbraw/zinc/23/84/37/169238437.db2.gz AKZYRTBZFUHLBK-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1cccc(Cl)c1 85247 169238487 /nfs/dbraw/zinc/23/84/87/169238487.db2.gz GFPJLZASIVURDY-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN NNc1ncc(Cl)cc1Cl 269666 169238489 /nfs/dbraw/zinc/23/84/89/169238489.db2.gz ZHHZCBPODAZZOL-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN NNc1ccccc1Br 88591 169238498 /nfs/dbraw/zinc/23/84/98/169238498.db2.gz ZWMQVBSLMQSMDH-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN NN=c1[nH]c2ccccc2[nH]c1=S 1506001 169238545 /nfs/dbraw/zinc/23/85/45/169238545.db2.gz TVYAHCDRRICQJM-UHFFFAOYSA-N 0 0 192.247 1.578 50 0 in-vitro ADAARN NNc1ccnc(-c2cccs2)n1 51153474 169238551 /nfs/dbraw/zinc/23/85/51/169238551.db2.gz VDGXZILHFBWFHS-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 ADAARN NN=c1nc(-c2ccco2)cc[nH]1 12395099 169238557 /nfs/dbraw/zinc/23/85/57/169238557.db2.gz FJLPQIUDHFZSOV-UHFFFAOYSA-N 0 0 176.179 1.022 50 0 in-vitro ADAARN NN=c1[nH]c2ccccc2o1 5011791 169238563 /nfs/dbraw/zinc/23/85/63/169238563.db2.gz QITJGSMHKVXOFR-UHFFFAOYSA-N 0 0 149.153 1.113 50 0 in-vitro ADAARN NNc1ccnc2c(F)cccc12 2564389 169238573 /nfs/dbraw/zinc/23/85/73/169238573.db2.gz YOBSSNXGCCGRTO-UHFFFAOYSA-N 0 0 177.182 1.660 50 0 in-vitro ADAARN NNc1ccc2cnccc2c1 2546178 169238613 /nfs/dbraw/zinc/23/86/13/169238613.db2.gz QQHURBINDRVIBH-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NNc1ccccc1OC(F)(F)F 2546190 169238622 /nfs/dbraw/zinc/23/86/22/169238622.db2.gz DNOYOQWVIBGWPG-UHFFFAOYSA-N 0 0 192.140 1.871 50 0 in-vitro ADAARN NNc1cccc(C(F)(F)F)c1 139547 169238624 /nfs/dbraw/zinc/23/86/24/169238624.db2.gz RSESUCWJKLHXEZ-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN NNc1cccc(F)c1F 39332306 169238656 /nfs/dbraw/zinc/23/86/56/169238656.db2.gz KUZSKMQWYVHGFE-UHFFFAOYSA-N 0 0 144.124 1.250 50 0 in-vitro ADAARN NNc1ccc2c(c1)OC(F)(F)O2 104539971 169238658 /nfs/dbraw/zinc/23/86/58/169238658.db2.gz WXMDAOOESUBUNV-UHFFFAOYSA-N 0 0 188.133 1.294 50 0 ADAARN NN=c1ccc2ccc[nH]c-2c1 75544035 169238669 /nfs/dbraw/zinc/23/86/69/169238669.db2.gz HQGSIFNFGXGLCW-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN NNc1ccnc(Cl)c1 21982252 169238696 /nfs/dbraw/zinc/23/86/96/169238696.db2.gz YCFQPRVUXPTFON-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN NN=c1ccc2cccc(O)c2[nH]1 17888892 169238712 /nfs/dbraw/zinc/23/87/12/169238712.db2.gz FKQJACHAEBSDHQ-UHFFFAOYSA-N 0 0 175.191 1.226 50 0 biogenic,in-vitro ADAARN NNc1nc(C(F)(F)F)cs1 34725802 169238714 /nfs/dbraw/zinc/23/87/14/169238714.db2.gz GZQDHSNBIWPOIA-UHFFFAOYSA-N 0 0 183.158 1.448 50 0 ADAARN NNc1cccc2c1CCCC2 4013666 169238759 /nfs/dbraw/zinc/23/87/59/169238759.db2.gz UFWAWZMOTPGQJU-UHFFFAOYSA-N 0 0 162.236 1.851 50 0 in-vitro ADAARN NNc1ccnc(C(F)(F)F)c1 75759766 169238764 /nfs/dbraw/zinc/23/87/64/169238764.db2.gz DCGUIGHUMMJNKI-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 in-vitro ADAARN NN=c1[nH]c2cc(F)c(F)cc2[nH]1 12505872 169238765 /nfs/dbraw/zinc/23/87/65/169238765.db2.gz RGLFXIGMBGSFIK-UHFFFAOYSA-N 0 0 184.149 1.127 50 0 ADAARN NN=c1[nH]c2ccc(F)cc2s1 2455660 169238801 /nfs/dbraw/zinc/23/88/01/169238801.db2.gz QODXZESJVXQCSC-UHFFFAOYSA-N 0 0 183.211 1.721 50 0 in-vitro ADAARN NNc1cccc(OC(F)(F)F)c1 5714201 169238853 /nfs/dbraw/zinc/23/88/53/169238853.db2.gz PGUYGXWLFYYEFI-UHFFFAOYSA-N 0 0 192.140 1.871 50 0 in-vitro ADAARN NNc1ccc2c(c1)CCC2 2546168 169238878 /nfs/dbraw/zinc/23/88/78/169238878.db2.gz TZQWYTNGPYDSEM-UHFFFAOYSA-N 0 0 148.209 1.461 50 0 in-vitro ADAARN NNc1ncc(Cl)cc1F 16158741 169238920 /nfs/dbraw/zinc/23/89/20/169238920.db2.gz TZBBCECFLONWDG-UHFFFAOYSA-N 0 0 161.567 1.160 50 0 in-vitro ADAARN NNc1cccc2c1OC(F)(F)O2 104531983 169238923 /nfs/dbraw/zinc/23/89/23/169238923.db2.gz XURBLZHFBJCQSM-UHFFFAOYSA-N 0 0 188.133 1.294 50 0 ADAARN NN=c1[nH]c2ccccc2nc1Cl 3096975 169238932 /nfs/dbraw/zinc/23/89/32/169238932.db2.gz RODNZCIFRICALV-UHFFFAOYSA-N 0 0 194.625 1.569 50 0 ADAARN NNc1nc(-c2ccco2)cs1 19788162 169238955 /nfs/dbraw/zinc/23/89/55/169238955.db2.gz CHVBUBDKTCFMMR-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 ADAARN NNc1ccnc(Br)c1 330827 169238982 /nfs/dbraw/zinc/23/89/82/169238982.db2.gz PMWBINLNHGCCKR-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN NN=c1[nH]c2ccc(Cl)cc2[nH]1 14987724 169238985 /nfs/dbraw/zinc/23/89/85/169238985.db2.gz JPTALZFUWVAOON-UHFFFAOYSA-N 0 0 182.614 1.502 50 0 in-vitro ADAARN NNc1cccc(Br)n1 15021996 169238987 /nfs/dbraw/zinc/23/89/87/169238987.db2.gz PQMFVUNERGGBPG-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN NNc1cccc(C(F)(F)F)n1 16159625 169238990 /nfs/dbraw/zinc/23/89/90/169238990.db2.gz PWAIGTRIQMKRHC-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 in-vitro ADAARN NNc1cccc(Br)c1 388325 169239026 /nfs/dbraw/zinc/23/90/26/169239026.db2.gz PESJTQQZJJTNOC-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN NNc1cccc(F)c1Cl 96024819 169239037 /nfs/dbraw/zinc/23/90/37/169239037.db2.gz YVOAWNSLEJYQBQ-UHFFFAOYSA-N 0 0 160.579 1.765 50 0 in-vitro ADAARN NNc1ccnc2ccc(F)cc12 2564387 169239041 /nfs/dbraw/zinc/23/90/41/169239041.db2.gz IHJGCOWFOYAATP-UHFFFAOYSA-N 0 0 177.182 1.660 50 0 in-vitro ADAARN NNc1ccccc1C(F)(F)F 162984 169239083 /nfs/dbraw/zinc/23/90/83/169239083.db2.gz JSWQDLBFVSTSIW-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN NNc1cccc2cnccc12 37372971 169239108 /nfs/dbraw/zinc/23/91/08/169239108.db2.gz WHMJAIHVTRKDSF-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NNc1cccnc1Cl 39051799 169239138 /nfs/dbraw/zinc/23/91/38/169239138.db2.gz CGXFQSGTPZMDSK-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN NN=c1nc(-c2cccs2)cc[nH]1 12395079 169239155 /nfs/dbraw/zinc/23/91/55/169239155.db2.gz ZSRIQZRXBJYUIX-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 in-vitro ADAARN NNc1cnc2ccccc2c1 5162832 169239160 /nfs/dbraw/zinc/23/91/60/169239160.db2.gz IISWOHCLTBUICM-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN NN=c1[nH]c2ccccc2s1 5332203 169239170 /nfs/dbraw/zinc/23/91/70/169239170.db2.gz JYSUYJCLUODSLN-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 in-vitro ADAARN NNc1cncc(Br)c1 88189430 169239205 /nfs/dbraw/zinc/23/92/05/169239205.db2.gz KDJLIHKVCQSWDD-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN NNc1ccncc1Cl 59281711 169239206 /nfs/dbraw/zinc/23/92/06/169239206.db2.gz PWLPDTCXZOVJBP-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN NNc1ccccc1Cl 85239 169239215 /nfs/dbraw/zinc/23/92/15/169239215.db2.gz GHGPIPTUDQZJJS-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN NOCCCc1ccco1 19729375 169239388 /nfs/dbraw/zinc/23/93/88/169239388.db2.gz DSELACDBLFVMMQ-UHFFFAOYSA-N 0 0 141.170 1.103 50 0 in-vitro ADAARN NOCc1cccc(F)c1 168990 169239469 /nfs/dbraw/zinc/23/94/69/169239469.db2.gz INUFRNDIHFACLU-UHFFFAOYSA-N 0 0 141.145 1.216 50 0 in-vitro ADAARN NOCc1cccc(Cl)c1F 4073517 169239625 /nfs/dbraw/zinc/23/96/25/169239625.db2.gz LKPZIVXDSLPWFM-UHFFFAOYSA-N 0 0 175.590 1.869 50 0 ADAARN NOCOCc1ccccc1 32914677 169239777 /nfs/dbraw/zinc/23/97/77/169239777.db2.gz WATGQJJIGNUEFU-UHFFFAOYSA-N 0 0 153.181 1.051 50 0 in-vitro ADAARN NNc1ncnc2c1[nH]c1ccccc12 506586 169239826 /nfs/dbraw/zinc/23/98/26/169239826.db2.gz DOCNLHQHJIAUNB-UHFFFAOYSA-N 0 0 199.217 1.397 50 0 ADAARN NOCc1cccc(Cl)n1 95883923 169239858 /nfs/dbraw/zinc/23/98/58/169239858.db2.gz NQCYCCWEXWKKIV-UHFFFAOYSA-N 0 0 158.588 1.125 50 0 in-vitro ADAARN NNc1ncnc2ccc(F)cc12 15829897 169239907 /nfs/dbraw/zinc/23/99/07/169239907.db2.gz WUDRCFGLERLFRJ-UHFFFAOYSA-N 0 0 178.170 1.055 50 0 ADAARN NOCCCC(F)(F)F 39326059 169239922 /nfs/dbraw/zinc/23/99/22/169239922.db2.gz ZAEQNDPCDQRNGV-UHFFFAOYSA-N 0 0 143.108 1.219 50 0 in-vitro ADAARN NOCC1CCCC1 42689709 169239925 /nfs/dbraw/zinc/23/99/25/169239925.db2.gz OWMZEAHSQDNIDJ-UHFFFAOYSA-N 0 0 115.176 1.067 50 0 ADAARN NOCc1c(F)cccc1Cl 7573 169239941 /nfs/dbraw/zinc/23/99/41/169239941.db2.gz LROSJIONKOYASE-UHFFFAOYSA-N 0 0 175.590 1.869 50 0 in-vitro ADAARN NOC1CCCCC1 75518972 169239983 /nfs/dbraw/zinc/23/99/83/169239983.db2.gz KYKNGOPXRHUCHC-UHFFFAOYSA-N 0 0 115.176 1.209 50 0 in-vitro ADAARN NOCCc1c(F)cccc1F 84931480 169239996 /nfs/dbraw/zinc/23/99/96/169239996.db2.gz QSRVEWVOUBCWLS-UHFFFAOYSA-N 0 0 173.162 1.398 50 0 ADAARN NOCc1ccc(F)cc1 168568 169240068 /nfs/dbraw/zinc/24/00/68/169240068.db2.gz PJLRXENMJSXPOU-UHFFFAOYSA-N 0 0 141.145 1.216 50 0 in-vitro ADAARN NOCc1ccc(Cl)cc1 169388 169240101 /nfs/dbraw/zinc/24/01/01/169240101.db2.gz GONDHKVGJCQJPR-UHFFFAOYSA-N 0 0 157.600 1.730 50 0 in-vitro ADAARN NOCc1ccccc1F 168989 169240167 /nfs/dbraw/zinc/24/01/67/169240167.db2.gz OUHKQMQWIDUZDW-UHFFFAOYSA-N 0 0 141.145 1.216 50 0 in-vitro ADAARN NOCc1cccc(Cl)c1 3883124 169240172 /nfs/dbraw/zinc/24/01/72/169240172.db2.gz NMYFFUUIFUDPRN-UHFFFAOYSA-N 0 0 157.600 1.730 50 0 in-vitro ADAARN NOCc1ccc(F)cc1Cl 167852 169240236 /nfs/dbraw/zinc/24/02/36/169240236.db2.gz VOQXVFMDJCMZAQ-UHFFFAOYSA-N 0 0 175.590 1.869 50 0 in-vitro ADAARN NNc1nnc(Cl)c2ccccc12 3177941 169240246 /nfs/dbraw/zinc/24/02/46/169240246.db2.gz UQTJGZYAFKMABR-UHFFFAOYSA-N 0 0 194.625 1.569 50 0 ADAARN NOCc1ccc(F)cc1F 76593251 169240262 /nfs/dbraw/zinc/24/02/62/169240262.db2.gz CPRQUDDWUCFBDJ-UHFFFAOYSA-N 0 0 159.135 1.355 50 0 ADAARN NOCc1ccccc1 155377 169240276 /nfs/dbraw/zinc/24/02/76/169240276.db2.gz XYEOALKITRFCJJ-UHFFFAOYSA-N 0 0 123.155 1.077 50 0 in-vitro ADAARN NOCc1ccccc1Cl 170199 169240291 /nfs/dbraw/zinc/24/02/91/169240291.db2.gz WJWMBNQCKBRAHA-UHFFFAOYSA-N 0 0 157.600 1.730 50 0 in-vitro ADAARN NOc1ccc(Cl)cc1 39248655 169240446 /nfs/dbraw/zinc/24/04/46/169240446.db2.gz HSWPRGXFWCEPCF-UHFFFAOYSA-N 0 0 143.573 1.593 50 0 in-vitro ADAARN NOc1ccc(F)cc1 34091859 169240455 /nfs/dbraw/zinc/24/04/55/169240455.db2.gz BCBNXQPKZLXIOC-UHFFFAOYSA-N 0 0 127.118 1.078 50 0 ADAARN NP(N)(=O)Oc1ccccc1 2560529 169240482 /nfs/dbraw/zinc/24/04/82/169240482.db2.gz AYRRNFHDJUXLEQ-UHFFFAOYSA-N 0 0 172.124 1.091 50 0 ADAARN NS(=O)(=O)c1ccc(C2CC2)cc1 39054580 169240676 /nfs/dbraw/zinc/24/06/76/169240676.db2.gz IFRLGLFTKQDBHF-UHFFFAOYSA-N 0 0 197.259 1.211 50 0 ADAARN NOc1ccc(Br)cc1 34484615 169240880 /nfs/dbraw/zinc/24/08/80/169240880.db2.gz HJMRDUVCXLKHRV-UHFFFAOYSA-N 0 0 188.024 1.702 50 0 ADAARN NS(=O)(=O)c1ccc(Cl)s1 1037567 169240947 /nfs/dbraw/zinc/24/09/47/169240947.db2.gz RKLQLYBJAZBSEU-UHFFFAOYSA-N 0 0 197.668 1.049 50 0 in-vitro ADAARN NS(=O)(=O)c1cc2ccccc2o1 27858187 169241022 /nfs/dbraw/zinc/24/10/22/169241022.db2.gz PBECZJTWMSIKFE-UHFFFAOYSA-N 0 0 197.215 1.080 50 0 in-vitro ADAARN NOc1ccccc1Cl 34091858 169241062 /nfs/dbraw/zinc/24/10/62/169241062.db2.gz XSJNLLUUAMKKOW-UHFFFAOYSA-N 0 0 143.573 1.593 50 0 ADAARN NOc1ccccc1F 34530294 169241147 /nfs/dbraw/zinc/24/11/47/169241147.db2.gz RZDAMQLLWGWRNW-UHFFFAOYSA-N 0 0 127.118 1.078 50 0 in-vitro ADAARN NS(=O)(=O)CCC1CCCCC1 1848428 169241152 /nfs/dbraw/zinc/24/11/52/169241152.db2.gz ZLYYBOONIHMVRO-UHFFFAOYSA-N 0 0 191.296 1.245 50 0 ADAARN NOc1ncccc1C(F)(F)F 86336051 169241153 /nfs/dbraw/zinc/24/11/53/169241153.db2.gz RXCXVGISMKFRDP-UHFFFAOYSA-N 0 0 178.113 1.353 50 0 ADAARN NOc1cccc(Br)c1 76632830 169241167 /nfs/dbraw/zinc/24/11/67/169241167.db2.gz FOKDKJHZONQODP-UHFFFAOYSA-N 0 0 188.024 1.702 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1cc(F)cc(F)c1 4329308 169241507 /nfs/dbraw/zinc/24/15/07/169241507.db2.gz VQMIPXXHDSGKJJ-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1ccc(Cl)cc1 169997 169241572 /nfs/dbraw/zinc/24/15/72/169241572.db2.gz QGJGBYXRJVIYGA-SSDOTTSWSA-N 0 0 185.610 1.424 50 0 in-vitro ADAARN [NH3+][C@@H](C(=O)[O-])[C@@H]1CCc2ccccc21 76914509 169241623 /nfs/dbraw/zinc/24/16/23/169241623.db2.gz ASAYGFYEVSZTBI-NXEZZACHSA-N 0 0 191.230 1.128 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1cc(F)ccc1F 3676934 169241695 /nfs/dbraw/zinc/24/16/95/169241695.db2.gz FSTDRNWTSCJIRN-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 biogenic ADAARN [NH3+][C@@H](C(=O)[O-])c1c(F)cccc1F 19505169 169241765 /nfs/dbraw/zinc/24/17/65/169241765.db2.gz UQFQFMHLBQOCLY-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 in-vitro ADAARN [NH3+][C@@H](C(=O)[O-])C(C1CCC1)C1CCC1 225413127 169241916 /nfs/dbraw/zinc/24/19/16/169241916.db2.gz MLCZDJHSVYPJJX-SNVBAGLBSA-N 0 0 197.278 1.615 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])C1CCC(F)(F)CC1 2527694 169241918 /nfs/dbraw/zinc/24/19/18/169241918.db2.gz HOACGGSRPGHQFC-ZCFIWIBFSA-N 0 0 193.193 1.224 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1ccc(F)cc1F 3676933 169241955 /nfs/dbraw/zinc/24/19/55/169241955.db2.gz COIWYFIMAXMSKX-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 in-vivo ADAARN [NH3+][C@@H](C(=O)[O-])c1cccc(F)c1F 4329306 169242021 /nfs/dbraw/zinc/24/20/21/169242021.db2.gz DNWOZEQWCCXGRU-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 in-vivo ADAARN [NH3+][C@@H](C(=O)[O-])C1CCCCCC1 67172113 169242033 /nfs/dbraw/zinc/24/20/33/169242033.db2.gz GMLQOIMQMLOTNY-MRVPVSSYSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1ccc2[nH]ccc2c1 82390544 169242042 /nfs/dbraw/zinc/24/20/42/169242042.db2.gz XJJJDZBNTOYJAE-SECBINFHSA-N 0 0 190.202 1.252 50 0 in-vitro ADAARN [NH3+][C@@H](C(=O)[O-])c1ccccc1Cl 4204147 169242054 /nfs/dbraw/zinc/24/20/54/169242054.db2.gz LMIZLNPFTRQPSF-SSDOTTSWSA-N 0 0 185.610 1.424 50 0 in-vitro ADAARN NS(=O)(=O)c1sccc1Cl 87624618 169242179 /nfs/dbraw/zinc/24/21/79/169242179.db2.gz MGTZGHNFFLOPFR-UHFFFAOYSA-N 0 0 197.668 1.049 50 0 ADAARN [NH3+][C@@H](C(=O)[O-])c1cccc(Cl)c1 4203229 169242185 /nfs/dbraw/zinc/24/21/85/169242185.db2.gz MGOUENCSVMAGSE-SSDOTTSWSA-N 0 0 185.610 1.424 50 0 biogenic,in-vivo ADAARN [NH3+][C@@H](C(=O)[O-])c1ccc(F)c(F)c1 4255346 169242442 /nfs/dbraw/zinc/24/24/42/169242442.db2.gz MPMRMNOQJFWMMA-SSDOTTSWSA-N 0 0 187.145 1.049 50 0 biogenic ADAARN [NH3+][C@@H](C(=O)[O-])c1c[nH]c2ccccc12 4204121 169242576 /nfs/dbraw/zinc/24/25/76/169242576.db2.gz AIZGBPJAKQNCSD-SECBINFHSA-N 0 0 190.202 1.252 50 0 in-vitro ADAARN [NH3+][C@@H](C(=O)[O-])[C@H]1CCc2ccccc21 76914507 169242608 /nfs/dbraw/zinc/24/26/08/169242608.db2.gz ASAYGFYEVSZTBI-VHSXEESVSA-N 0 0 191.230 1.128 50 0 ADAARN [NH3+][C@@H](CCC(=O)[O-])c1ccccc1 517666 169242789 /nfs/dbraw/zinc/24/27/89/169242789.db2.gz QCHLDIVWWGHNQB-VIFPVBQESA-N 0 0 179.219 1.551 50 0 biogenic,in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1cccc(F)c1 170057 169242849 /nfs/dbraw/zinc/24/28/49/169242849.db2.gz GZNJUJNKZBHINS-QMMMGPOBSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccccc1 54291 169242879 /nfs/dbraw/zinc/24/28/79/169242879.db2.gz UJOYFRCOTPUKAK-QMMMGPOBSA-N 0 0 165.192 1.161 50 0 biogenic,in-vitro ADAARN [NH3+][C@@H](CCC(=O)[O-])c1ccc(F)cc1 20217199 169242911 /nfs/dbraw/zinc/24/29/11/169242911.db2.gz JXBFAHMLBIOICQ-VIFPVBQESA-N 0 0 197.209 1.690 50 0 ADAARN [NH3+][C@@H](CC1CCCCCC1)C(=O)[O-] 44285051 169242923 /nfs/dbraw/zinc/24/29/23/169242923.db2.gz WJKZEQGDVZCGPZ-VIFPVBQESA-N 0 0 185.267 1.759 50 0 in-vitro ADAARN N[C@@H](CC(F)(F)F)C(F)(F)F 17403652 169242981 /nfs/dbraw/zinc/24/29/81/169242981.db2.gz GULOIVMIPNLDLQ-REOHCLBHSA-N 0 0 181.079 1.828 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccc(F)cc1 2385806 169243002 /nfs/dbraw/zinc/24/30/02/169243002.db2.gz MWAZHPYPJNEKID-SECBINFHSA-N 0 0 197.209 1.170 50 0 ADAARN [NH3+][C@@H](CCC1CCCC1)C(=O)[O-] 94568765 169243008 /nfs/dbraw/zinc/24/30/08/169243008.db2.gz LKXHGSLJBHXRFI-QMMMGPOBSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccc(F)cc1 140710 169243115 /nfs/dbraw/zinc/24/31/15/169243115.db2.gz CPGFMWPQXUXQRX-QMMMGPOBSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1cccs1 169781 169243149 /nfs/dbraw/zinc/24/31/49/169243149.db2.gz GYAYLYLPTPXESE-YFKPBYRVSA-N 0 0 171.221 1.223 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccc(Cl)cc1 50679 169243169 /nfs/dbraw/zinc/24/31/69/169243169.db2.gz BXGDBHAMTMMNTO-QMMMGPOBSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])C1CCCCC1 12349142 169243173 /nfs/dbraw/zinc/24/31/73/169243173.db2.gz XGRSAFKZAGGXJV-QMMMGPOBSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1cccc(F)c1 2385803 169243186 /nfs/dbraw/zinc/24/31/86/169243186.db2.gz UVEHSQZQGJXLEV-SECBINFHSA-N 0 0 197.209 1.170 50 0 in-vitro ADAARN N[C@@H](C1CC1)C(F)(F)F 72232967 169243219 /nfs/dbraw/zinc/24/32/19/169243219.db2.gz DMWCDCMZMZULIE-BYPYZUCNSA-N 0 0 139.120 1.286 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccccc1F 3884150 169243302 /nfs/dbraw/zinc/24/33/02/169243302.db2.gz RSCLTSJQAQBNCE-QMMMGPOBSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccccc1 1715576 169243303 /nfs/dbraw/zinc/24/33/03/169243303.db2.gz OFVBLKINTLPEGH-SECBINFHSA-N 0 0 179.219 1.031 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1cccc(Cl)c1 169800 169243317 /nfs/dbraw/zinc/24/33/17/169243317.db2.gz LIDRHPCWOYOBIZ-QMMMGPOBSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccsc1 170336 169243422 /nfs/dbraw/zinc/24/34/22/169243422.db2.gz UPDVATYZQLTZOZ-LURJTMIESA-N 0 0 171.221 1.223 50 0 in-vitro ADAARN [NH3+][C@@H](CC1CCCCC1)C(=O)[O-] 12368795 169243436 /nfs/dbraw/zinc/24/34/36/169243436.db2.gz ORQXBVXKBGUSBA-QMMMGPOBSA-N 0 0 171.240 1.369 50 0 in-vivo ADAARN [NH3+][C@@H](CCC(=O)[O-])Cc1ccccc1 26441372 169243478 /nfs/dbraw/zinc/24/34/78/169243478.db2.gz URBAOHLJWLYLQE-JTQLQIEISA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@@H](CCC1CCCCC1)C(=O)[O-] 388737 169243510 /nfs/dbraw/zinc/24/35/10/169243510.db2.gz MXHKOHWUQAULOV-VIFPVBQESA-N 0 0 185.267 1.759 50 0 in-vitro ADAARN N[C@@H](C1CCC1)C(F)(F)F 78677702 169243544 /nfs/dbraw/zinc/24/35/44/169243544.db2.gz LXAOKYBECWRFMX-YFKPBYRVSA-N 0 0 153.147 1.676 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])CC1CCCCC1 16137793 169243555 /nfs/dbraw/zinc/24/35/55/169243555.db2.gz KFJPIMWRYYGPGM-SECBINFHSA-N 0 0 185.267 1.759 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])[C@@H]1CC=CCC1 170361 169243556 /nfs/dbraw/zinc/24/35/56/169243556.db2.gz OKMZPKFSMUMBRF-SFYZADRCSA-N 0 0 169.224 1.145 50 0 in-vitro ADAARN N[C@@H](C1CCOCC1)C(F)(F)F 82670757 169243571 /nfs/dbraw/zinc/24/35/71/169243571.db2.gz WCFHFGFGUVXTPA-LURJTMIESA-N 0 0 183.173 1.303 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccsc1 2385905 169243612 /nfs/dbraw/zinc/24/36/12/169243612.db2.gz AZWUDBISUBOQFK-SSDOTTSWSA-N 0 0 185.248 1.093 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccccc1Cl 169787 169243620 /nfs/dbraw/zinc/24/36/20/169243620.db2.gz NXXFYRJVRISCCP-QMMMGPOBSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1cccs1 2598041 169243641 /nfs/dbraw/zinc/24/36/41/169243641.db2.gz LRHQHHDPWZCVTR-ZCFIWIBFSA-N 0 0 185.248 1.093 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])Cc1ccccc1F 2385791 169243684 /nfs/dbraw/zinc/24/36/84/169243684.db2.gz CTZJKXPNBFSWAK-MRVPVSSYSA-N 0 0 197.209 1.170 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])[C@H]1CC=CCC1 3884386 169243724 /nfs/dbraw/zinc/24/37/24/169243724.db2.gz OKMZPKFSMUMBRF-YUMQZZPRSA-N 0 0 169.224 1.145 50 0 in-vitro ADAARN [NH3+][C@@H](C/C=C/c1ccccc1)C(=O)[O-] 2385776 169243827 /nfs/dbraw/zinc/24/38/27/169243827.db2.gz MCGSKGBMVBECNS-QBBOHKLWSA-N 0 0 191.230 1.502 50 0 in-vitro ADAARN [NH3+][C@@H](CCc1ccccc1)CC(=O)[O-] 2244340 169244375 /nfs/dbraw/zinc/24/43/75/169244375.db2.gz CJJYCYZKUNRKFP-JTQLQIEISA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-] 1589764 169244653 /nfs/dbraw/zinc/24/46/53/169244653.db2.gz RUEWGWBXZIDRJY-BYPYZUCNSA-N 0 0 185.145 1.131 50 0 in-vitro ADAARN N[C@@H](CO)C(F)(F)c1ccccc1 39248390 169244680 /nfs/dbraw/zinc/24/46/80/169244680.db2.gz CBOLUWLXNCPXRF-QMMMGPOBSA-N 0 0 187.189 1.098 50 0 ADAARN [NH3+][C@@H](CCCC(=O)[O-])c1ccccc1 20423348 169244746 /nfs/dbraw/zinc/24/47/46/169244746.db2.gz ZJNFPTDVGIVNDW-JTQLQIEISA-N 0 0 193.246 1.941 50 0 ADAARN [NH3+][C@@H](CCCc1ccccc1)C(=O)[O-] 1570983 169244855 /nfs/dbraw/zinc/24/48/55/169244855.db2.gz XOQZTHUXZWQXOK-JTQLQIEISA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@@H](CCc1ccccc1)C(=O)[O-] 8075874 169244963 /nfs/dbraw/zinc/24/49/63/169244963.db2.gz JTTHKOPSMAVJFE-VIFPVBQESA-N 0 0 179.219 1.031 50 0 in-vivo ADAARN [NH3+][C@@H](CSc1ccccc1)C(=O)[O-] 403488 169247022 /nfs/dbraw/zinc/24/70/22/169247022.db2.gz XYUBQWNJDIAEES-QMMMGPOBSA-N 0 0 197.259 1.191 50 0 biogenic,in-vitro ADAARN [NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-] 402836 169247060 /nfs/dbraw/zinc/24/70/60/169247060.db2.gz CVZZNRXMDCOHBG-QMMMGPOBSA-N 0 0 199.637 1.294 50 0 in-vitro ADAARN N[C@@H](Cc1ccccc1)c1ncco1 71477737 169247582 /nfs/dbraw/zinc/24/75/82/169247582.db2.gz DNGSNXCQPDTAAA-JTQLQIEISA-N 0 0 188.230 1.917 50 0 ADAARN N[C@@H](Cc1ccccn1)C(F)(F)F 36890229 169247662 /nfs/dbraw/zinc/24/76/62/169247662.db2.gz FSSOCHWJZUSKPR-ZETCQYMHSA-N 0 0 190.168 1.514 50 0 in-vitro ADAARN N[C@@H]([C@@H]1CCCOC1)C(F)(F)F 82670878 169247728 /nfs/dbraw/zinc/24/77/28/169247728.db2.gz YXTAPHVTDKXUOJ-RITPCOANSA-N 0 0 183.173 1.303 50 0 ADAARN [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] 156102 169247887 /nfs/dbraw/zinc/24/78/87/169247887.db2.gz NIGWMJHCCYYCSF-QMMMGPOBSA-N 0 0 199.637 1.294 50 0 biogenic,in-man ADAARN [NH3+][C@@H](Cc1cccc(Cl)c1)C(=O)[O-] 2572523 169248176 /nfs/dbraw/zinc/24/81/76/169248176.db2.gz JJDJLFDGCUYZMN-QMMMGPOBSA-N 0 0 199.637 1.294 50 0 in-vitro ADAARN N[C@@H](C[C@@H]1CCCO1)C(F)(F)F 82717299 169248223 /nfs/dbraw/zinc/24/82/23/169248223.db2.gz QOINFZXOMMMZBQ-WDSKDSINSA-N 0 0 183.173 1.445 50 0 ADAARN N[C@@H](Cc1ccccc1)c1ncno1 40454017 169248380 /nfs/dbraw/zinc/24/83/80/169248380.db2.gz KYXPPKPFNHSARQ-VIFPVBQESA-N 0 0 189.218 1.312 50 0 ADAARN N[C@@H](C[C@H]1CCCO1)C(F)(F)F 82717297 169248480 /nfs/dbraw/zinc/24/84/80/169248480.db2.gz QOINFZXOMMMZBQ-RITPCOANSA-N 0 0 183.173 1.445 50 0 ADAARN N[C@@H](c1ccc(O)cc1)C(F)(F)F 34484665 169248785 /nfs/dbraw/zinc/24/87/85/169248785.db2.gz XIBJQYMKBQZQPP-ZETCQYMHSA-N 0 0 191.152 1.954 50 0 in-vitro ADAARN N[C@@H](c1ccncc1)C(F)(F)F 78675668 169248848 /nfs/dbraw/zinc/24/88/48/169248848.db2.gz CWCZMOYKIBMJDB-LURJTMIESA-N 0 0 176.141 1.644 50 0 ADAARN N[C@@H]1C(=O)Nc2c(Cl)cccc21 42062550 169248899 /nfs/dbraw/zinc/24/88/99/169248899.db2.gz PZPCFHKLPJLPDJ-LURJTMIESA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN N[C@@H](c1ccccn1)C(F)(F)F 14808531 169249071 /nfs/dbraw/zinc/24/90/71/169249071.db2.gz SYBAWUSIVYUZIZ-LURJTMIESA-N 0 0 176.141 1.644 50 0 in-vitro ADAARN N[C@@H](c1ccccc1)c1ncon1 36761903 169249360 /nfs/dbraw/zinc/24/93/60/169249360.db2.gz IYURJZDHJDSQMW-QMMMGPOBSA-N 0 0 175.191 1.118 50 0 ADAARN N[C@@H](c1ccco1)C(F)(F)F 19093435 169249495 /nfs/dbraw/zinc/24/94/95/169249495.db2.gz LCIXZGVVXOBIGC-YFKPBYRVSA-N 0 0 165.114 1.842 50 0 in-vitro ADAARN N[C@@H](c1ccc[nH]1)C(F)(F)F 19818940 169249581 /nfs/dbraw/zinc/24/95/81/169249581.db2.gz CKAFTWICCFIDKC-YFKPBYRVSA-N 0 0 164.130 1.577 50 0 ADAARN N[C@@H]([C@H]1CCCOC1)C(F)(F)F 82670876 169249586 /nfs/dbraw/zinc/24/95/86/169249586.db2.gz YXTAPHVTDKXUOJ-WDSKDSINSA-N 0 0 183.173 1.303 50 0 ADAARN N[C@@H](c1ccccc1)C(F)F 20475281 169249600 /nfs/dbraw/zinc/24/96/00/169249600.db2.gz DYKGDAUEEKXLNO-ZETCQYMHSA-N 0 0 157.163 1.952 50 0 in-vitro ADAARN N[C@@H](c1nccs1)C(F)(F)F 20441437 169249743 /nfs/dbraw/zinc/24/97/43/169249743.db2.gz MAIHPBYKEIKBAU-VKHMYHEASA-N 0 0 182.170 1.705 50 0 ADAARN N[C@@H]1C(=O)Nc2cc(Cl)ccc21 103659805 169249908 /nfs/dbraw/zinc/24/99/08/169249908.db2.gz WTHRYAWCOFANQC-ZETCQYMHSA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN N[C@@H](c1cccnc1)C(F)(F)F 14808118 169250175 /nfs/dbraw/zinc/25/01/75/169250175.db2.gz ROWMBYANNAKARY-LURJTMIESA-N 0 0 176.141 1.644 50 0 in-vitro ADAARN [NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[O-] 32099052 169250269 /nfs/dbraw/zinc/25/02/69/169250269.db2.gz UPJMACBYICUIDP-JGVFFNPUSA-N 0 0 169.224 1.145 50 0 ADAARN [NH3+][C@@H]1C=CCCCC[C@@H]1C(=O)[O-] 45074627 169250549 /nfs/dbraw/zinc/25/05/49/169250549.db2.gz YCJMQQKIVRVQJT-JGVFFNPUSA-N 0 0 169.224 1.145 50 0 ADAARN N[C@@H]1C(=O)Nc2ccc(Cl)cc21 100094705 169250722 /nfs/dbraw/zinc/25/07/22/169250722.db2.gz FNQAGSCDABCRHM-ZETCQYMHSA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN [NH3+][C@@H]1CCCCCC[C@H]1C(=O)[O-] 41701887 169250945 /nfs/dbraw/zinc/25/09/45/169250945.db2.gz RNDBJXMOBPVFAS-HTQZYQBOSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@@H]1CCCCCC[C@@H]1C(=O)[O-] 32099050 169250984 /nfs/dbraw/zinc/25/09/84/169250984.db2.gz RNDBJXMOBPVFAS-JGVFFNPUSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@@H]1CCCC[C@H]1CCC(=O)[O-] 20216409 169251491 /nfs/dbraw/zinc/25/14/91/169251491.db2.gz CZNVFYGEIHGWKV-JGVFFNPUSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@@H]1CCCC[C@@H]1CCC(=O)[O-] 20216407 169252441 /nfs/dbraw/zinc/25/24/41/169252441.db2.gz CZNVFYGEIHGWKV-HTQZYQBOSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@@H]1CCCc2c(C(=O)[O-])cccc21 39083665 169253617 /nfs/dbraw/zinc/25/36/17/169253617.db2.gz WBFDFZKYYNIWIY-SNVBAGLBSA-N 0 0 191.230 1.721 50 0 ADAARN [NH3+][C@@H]1CCCc2ccc(C(=O)[O-])cc21 34361002 169253673 /nfs/dbraw/zinc/25/36/73/169253673.db2.gz YXBAEMJTZUPWII-SNVBAGLBSA-N 0 0 191.230 1.721 50 0 ADAARN N[C@@H]1CCOc2ccc(F)cc2C1=O 62614922 169253786 /nfs/dbraw/zinc/25/37/86/169253786.db2.gz QGXARTWVWGXYCI-MRVPVSSYSA-N 0 0 195.193 1.118 50 0 ADAARN N[C@@H]1CCOc2c(F)cccc2C1=O 62614920 169254227 /nfs/dbraw/zinc/25/42/27/169254227.db2.gz IIDQQRQMQZFBCX-MRVPVSSYSA-N 0 0 195.193 1.118 50 0 ADAARN [NH3+][C@@H]1CCc2cc(C(=O)[O-])ccc2C1 39083703 169255992 /nfs/dbraw/zinc/25/59/92/169255992.db2.gz FVJJWSHIWHZUEC-SNVBAGLBSA-N 0 0 191.230 1.201 50 0 in-vitro ADAARN [NH3+][C@@H]1COCO[C@H]1c1ccccc1 34108665 169256279 /nfs/dbraw/zinc/25/62/79/169256279.db2.gz KNURWXWPWSONGI-ZJUUUORDSA-N 0 0 179.219 1.059 50 0 ADAARN [NH3+][C@@H]1COc2cc(F)ccc21 75882305 169256566 /nfs/dbraw/zinc/25/65/66/169256566.db2.gz VPNZYZSGRZXDBR-SSDOTTSWSA-N 0 0 153.156 1.218 50 0 ADAARN [NH3+][C@@H]1COc2ccc(F)cc21 8699621 169256700 /nfs/dbraw/zinc/25/67/00/169256700.db2.gz YSCBVVODVORHGP-SSDOTTSWSA-N 0 0 153.156 1.218 50 0 in-vitro ADAARN [NH3+][C@@H]1COCc2ccccc21 20972009 169256715 /nfs/dbraw/zinc/25/67/15/169256715.db2.gz BDYWBOBBXXDXHU-SECBINFHSA-N 0 0 149.193 1.217 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2ccc(Cl)cc21 8699619 169256775 /nfs/dbraw/zinc/25/67/75/169256775.db2.gz YAWYQNCCQCICHI-SSDOTTSWSA-N 0 0 169.611 1.732 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2cc(Cl)ccc21 82703985 169256781 /nfs/dbraw/zinc/25/67/81/169256781.db2.gz PGCHRYGLCNSOGH-SSDOTTSWSA-N 0 0 169.611 1.732 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2cccc(F)c21 75882301 169256838 /nfs/dbraw/zinc/25/68/38/169256838.db2.gz AQQJRPFPRCBKNR-ZCFIWIBFSA-N 0 0 153.156 1.218 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2cc(F)cc(F)c21 54931991 169257058 /nfs/dbraw/zinc/25/70/58/169257058.db2.gz WFBUASGHSSOTLV-ZCFIWIBFSA-N 0 0 171.146 1.357 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2cccc(Cl)c21 91691794 169257145 /nfs/dbraw/zinc/25/71/45/169257145.db2.gz JQGZTFSBYXGAEC-ZCFIWIBFSA-N 0 0 169.611 1.732 50 0 in-vitro ADAARN [NH3+][C@@H]1COc2c(F)cccc21 8699632 169257263 /nfs/dbraw/zinc/25/72/63/169257263.db2.gz RMYMQTQTLUJTIX-SSDOTTSWSA-N 0 0 153.156 1.218 50 0 ADAARN [NH3+][C@@H]1COc2c(F)ccc(F)c21 70819642 169257292 /nfs/dbraw/zinc/25/72/92/169257292.db2.gz FHKKPRNYQUCGMH-ZCFIWIBFSA-N 0 0 171.146 1.357 50 0 ADAARN [NH3+][C@@H]1COc2ccccc21 8699617 169257712 /nfs/dbraw/zinc/25/77/12/169257712.db2.gz PLCGAGSBVAGXMP-SSDOTTSWSA-N 0 0 135.166 1.079 50 0 in-vitro ADAARN [NH3+][C@@H]1COCO[C@@H]1c1ccccc1 34108663 169257754 /nfs/dbraw/zinc/25/77/54/169257754.db2.gz KNURWXWPWSONGI-NXEZZACHSA-N 0 0 179.219 1.059 50 0 ADAARN [NH3+][C@@H]1COc2c(Cl)cccc21 8699630 169257809 /nfs/dbraw/zinc/25/78/09/169257809.db2.gz JMNUJABIUFDNFZ-SSDOTTSWSA-N 0 0 169.611 1.732 50 0 in-vitro ADAARN [NH3+][C@@H]1C[C@H](C(=O)[O-])c2ccccc21 4501994 169258432 /nfs/dbraw/zinc/25/84/32/169258432.db2.gz BZZOSWZYMHVVBT-DTWKUNHWSA-N 0 0 177.203 1.258 50 0 ADAARN N[C@@H]1CSc2ccccc2C1=O 59454254 169258713 /nfs/dbraw/zinc/25/87/13/169258713.db2.gz GZONTAULQNAESM-SSDOTTSWSA-N 0 0 179.244 1.302 50 0 ADAARN [NH3+][C@@H]1c2ccccc2CC[C@@H]1C(=O)[O-] 32099060 169261000 /nfs/dbraw/zinc/26/10/00/169261000.db2.gz MHCKTCPQIUFRLF-VHSXEESVSA-N 0 0 191.230 1.333 50 0 ADAARN [NH3+][C@@]1(C(=O)[O-])CCc2c(F)cccc21 88613664 169261022 /nfs/dbraw/zinc/26/10/22/169261022.db2.gz MPLCCXVYNVJNTL-JTQLQIEISA-N 0 0 195.193 1.011 50 0 biogenic,in-vitro ADAARN [NH3+][C@@]1(C(=O)[O-])CCCc2ccccc21 2043215 169261398 /nfs/dbraw/zinc/26/13/98/169261398.db2.gz WIYFEDPFIIDANF-NSHDSACASA-N 0 0 191.230 1.262 50 0 biogenic,in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1ccc2[nH]ccc2c1 72191076 169262095 /nfs/dbraw/zinc/26/20/95/169262095.db2.gz XJJJDZBNTOYJAE-VIFPVBQESA-N 0 0 190.202 1.252 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1ccc(Cl)cc1 6658152 169262175 /nfs/dbraw/zinc/26/21/75/169262175.db2.gz QGJGBYXRJVIYGA-ZETCQYMHSA-N 0 0 185.610 1.424 50 0 in-vitro ADAARN [NH3+][C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)[O-])(C3)C2 100052576 169262391 /nfs/dbraw/zinc/26/23/91/169262391.db2.gz ZBPOKYGSYKBAAW-YDRMRZIKSA-N 0 0 195.262 1.369 50 0 ADAARN [NH3+][C@H](C(=O)[O-])c1cccc(F)c1F 2560145 169262419 /nfs/dbraw/zinc/26/24/19/169262419.db2.gz DNWOZEQWCCXGRU-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 in-vivo ADAARN [NH3+][C@H](C(=O)[O-])c1cccc(Cl)c1 4203228 169262436 /nfs/dbraw/zinc/26/24/36/169262436.db2.gz MGOUENCSVMAGSE-ZETCQYMHSA-N 0 0 185.610 1.424 50 0 biogenic,in-vivo ADAARN [NH3+][C@H](C(=O)[O-])C(C1CCC1)C1CCC1 225413077 169262655 /nfs/dbraw/zinc/26/26/55/169262655.db2.gz MLCZDJHSVYPJJX-JTQLQIEISA-N 0 0 197.278 1.615 50 0 ADAARN [NH3+][C@H](C(=O)[O-])c1c(F)cccc1F 16697779 169262660 /nfs/dbraw/zinc/26/26/60/169262660.db2.gz UQFQFMHLBQOCLY-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1ccc(F)c(F)c1 2560148 169262727 /nfs/dbraw/zinc/26/27/27/169262727.db2.gz MPMRMNOQJFWMMA-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 biogenic ADAARN [NH3+][C@H](C(=O)[O-])c1cc(F)ccc1F 2560147 169262779 /nfs/dbraw/zinc/26/27/79/169262779.db2.gz FSTDRNWTSCJIRN-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 biogenic ADAARN [NH3+][C@H](C(=O)[O-])C1CCCCCC1 67172112 169262783 /nfs/dbraw/zinc/26/27/83/169262783.db2.gz GMLQOIMQMLOTNY-QMMMGPOBSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])[C@@H]1CCc2ccccc21 76914505 169262869 /nfs/dbraw/zinc/26/28/69/169262869.db2.gz ASAYGFYEVSZTBI-ZJUUUORDSA-N 0 0 191.230 1.128 50 0 ADAARN [NH3+][C@H](C(=O)[O-])C1CCC(F)(F)CC1 39928053 169262895 /nfs/dbraw/zinc/26/28/95/169262895.db2.gz HOACGGSRPGHQFC-LURJTMIESA-N 0 0 193.193 1.224 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1cc(F)cc(F)c1 2560149 169262916 /nfs/dbraw/zinc/26/29/16/169262916.db2.gz VQMIPXXHDSGKJJ-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 ADAARN [NH3+][C@H](C(=O)[O-])c1c[nH]c2ccccc12 4202348 169262947 /nfs/dbraw/zinc/26/29/47/169262947.db2.gz AIZGBPJAKQNCSD-VIFPVBQESA-N 0 0 190.202 1.252 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1ccc(F)cc1F 2560146 169263001 /nfs/dbraw/zinc/26/30/01/169263001.db2.gz COIWYFIMAXMSKX-ZETCQYMHSA-N 0 0 187.145 1.049 50 0 in-vivo ADAARN [NH3+][C@H](C(=O)[O-])[C@H]1CCc2ccccc21 76914502 169263067 /nfs/dbraw/zinc/26/30/67/169263067.db2.gz ASAYGFYEVSZTBI-UWVGGRQHSA-N 0 0 191.230 1.128 50 0 ADAARN [NH3+][C@H](CC(=O)[O-])Cc1ccccc1 2386836 169263089 /nfs/dbraw/zinc/26/30/89/169263089.db2.gz OFVBLKINTLPEGH-VIFPVBQESA-N 0 0 179.219 1.031 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccc(F)cc1 140709 169263161 /nfs/dbraw/zinc/26/31/61/169263161.db2.gz CPGFMWPQXUXQRX-MRVPVSSYSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccsc1 170335 169263455 /nfs/dbraw/zinc/26/34/55/169263455.db2.gz UPDVATYZQLTZOZ-ZCFIWIBFSA-N 0 0 171.221 1.223 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])Cc1cccc(F)c1 2385934 169263461 /nfs/dbraw/zinc/26/34/61/169263461.db2.gz UVEHSQZQGJXLEV-VIFPVBQESA-N 0 0 197.209 1.170 50 0 ADAARN [NH3+][C@H](CC1CCCCC1)C(=O)[O-] 12502778 169263468 /nfs/dbraw/zinc/26/34/68/169263468.db2.gz ORQXBVXKBGUSBA-MRVPVSSYSA-N 0 0 171.240 1.369 50 0 biogenic,in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])[C@H]1CC=CCC1 170355 169263493 /nfs/dbraw/zinc/26/34/93/169263493.db2.gz OKMZPKFSMUMBRF-JGVFFNPUSA-N 0 0 169.224 1.145 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccccc1 54290 169263544 /nfs/dbraw/zinc/26/35/44/169263544.db2.gz UJOYFRCOTPUKAK-MRVPVSSYSA-N 0 0 165.192 1.161 50 0 biogenic,in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccc(Cl)cc1 50678 169263591 /nfs/dbraw/zinc/26/35/91/169263591.db2.gz BXGDBHAMTMMNTO-MRVPVSSYSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN [NH3+][C@H](C(=O)[O-])c1ccccc1Cl 4202374 169263621 /nfs/dbraw/zinc/26/36/21/169263621.db2.gz LMIZLNPFTRQPSF-ZETCQYMHSA-N 0 0 185.610 1.424 50 0 in-vitro ADAARN [NH3+][C@H](C/C=C/c1ccccc1)C(=O)[O-] 2385770 169263645 /nfs/dbraw/zinc/26/36/45/169263645.db2.gz MCGSKGBMVBECNS-LJJSCBMDSA-N 0 0 191.230 1.502 50 0 ADAARN [NH3+][C@H](CC(=O)[O-])Cc1ccsc1 2575669 169263771 /nfs/dbraw/zinc/26/37/71/169263771.db2.gz AZWUDBISUBOQFK-ZETCQYMHSA-N 0 0 185.248 1.093 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1cccs1 169780 169263981 /nfs/dbraw/zinc/26/39/81/169263981.db2.gz GYAYLYLPTPXESE-RXMQYKEDSA-N 0 0 171.221 1.223 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])Cc1ccccc1F 2385923 169264046 /nfs/dbraw/zinc/26/40/46/169264046.db2.gz CTZJKXPNBFSWAK-QMMMGPOBSA-N 0 0 197.209 1.170 50 0 ADAARN [NH3+][C@H](CC(=O)[O-])[C@@H]1CC=CCC1 3884383 169264150 /nfs/dbraw/zinc/26/41/50/169264150.db2.gz OKMZPKFSMUMBRF-HTQZYQBOSA-N 0 0 169.224 1.145 50 0 in-vitro ADAARN N[C@H](C1CCOCC1)C(F)(F)F 82670759 169264173 /nfs/dbraw/zinc/26/41/73/169264173.db2.gz WCFHFGFGUVXTPA-ZCFIWIBFSA-N 0 0 183.173 1.303 50 0 ADAARN [NH3+][C@H](CC(=O)[O-])Cc1cccs1 2385902 169264195 /nfs/dbraw/zinc/26/41/95/169264195.db2.gz LRHQHHDPWZCVTR-LURJTMIESA-N 0 0 185.248 1.093 50 0 ADAARN N[C@H](C1CC1)C(F)(F)F 72232968 169264199 /nfs/dbraw/zinc/26/41/99/169264199.db2.gz DMWCDCMZMZULIE-SCSAIBSYSA-N 0 0 139.120 1.286 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccccc1F 3884149 169264206 /nfs/dbraw/zinc/26/42/06/169264206.db2.gz RSCLTSJQAQBNCE-MRVPVSSYSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1ccccc1Cl 169784 169264230 /nfs/dbraw/zinc/26/42/30/169264230.db2.gz NXXFYRJVRISCCP-MRVPVSSYSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN N[C@H](C1CCC1)C(F)(F)F 78677707 169264241 /nfs/dbraw/zinc/26/42/41/169264241.db2.gz LXAOKYBECWRFMX-RXMQYKEDSA-N 0 0 153.147 1.676 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])C1CCCCC1 6661958 169264254 /nfs/dbraw/zinc/26/42/54/169264254.db2.gz XGRSAFKZAGGXJV-MRVPVSSYSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1cccc(Cl)c1 169798 169264312 /nfs/dbraw/zinc/26/43/12/169264312.db2.gz LIDRHPCWOYOBIZ-MRVPVSSYSA-N 0 0 199.637 1.815 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])CC1CCCCC1 16137792 169264323 /nfs/dbraw/zinc/26/43/23/169264323.db2.gz KFJPIMWRYYGPGM-VIFPVBQESA-N 0 0 185.267 1.759 50 0 ADAARN [NH3+][C@H](CC(=O)[O-])Cc1ccc(F)cc1 2385936 169264343 /nfs/dbraw/zinc/26/43/43/169264343.db2.gz MWAZHPYPJNEKID-VIFPVBQESA-N 0 0 197.209 1.170 50 0 in-vitro ADAARN [NH3+][C@H](CC(=O)[O-])c1cccc(F)c1 170055 169264359 /nfs/dbraw/zinc/26/43/59/169264359.db2.gz GZNJUJNKZBHINS-MRVPVSSYSA-N 0 0 183.182 1.300 50 0 in-vitro ADAARN [NH3+][C@H](CCC(=O)[O-])c1ccc(F)cc1 20217200 169264602 /nfs/dbraw/zinc/26/46/02/169264602.db2.gz JXBFAHMLBIOICQ-SECBINFHSA-N 0 0 197.209 1.690 50 0 ADAARN N[C@H](CO)C(F)(F)c1ccccc1 39248389 169264670 /nfs/dbraw/zinc/26/46/70/169264670.db2.gz CBOLUWLXNCPXRF-MRVPVSSYSA-N 0 0 187.189 1.098 50 0 ADAARN [NH3+][C@H](CCc1ccccc1)CC(=O)[O-] 2385830 169264807 /nfs/dbraw/zinc/26/48/07/169264807.db2.gz CJJYCYZKUNRKFP-SNVBAGLBSA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@H](CCC1CCCC1)C(=O)[O-] 94568766 169264846 /nfs/dbraw/zinc/26/48/46/169264846.db2.gz LKXHGSLJBHXRFI-MRVPVSSYSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@H](CCCc1ccccc1)C(=O)[O-] 1664333 169265062 /nfs/dbraw/zinc/26/50/62/169265062.db2.gz XOQZTHUXZWQXOK-SNVBAGLBSA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@H](CCC1CCCCC1)C(=O)[O-] 388738 169265138 /nfs/dbraw/zinc/26/51/38/169265138.db2.gz MXHKOHWUQAULOV-SECBINFHSA-N 0 0 185.267 1.759 50 0 in-vitro ADAARN [NH3+][C@H](CCCC(F)(F)F)C(=O)[O-] 2046190 169265237 /nfs/dbraw/zinc/26/52/37/169265237.db2.gz RUEWGWBXZIDRJY-SCSAIBSYSA-N 0 0 185.145 1.131 50 0 in-vitro ADAARN [NH3+][C@H](CCCC(=O)[O-])c1ccccc1 20423349 169265243 /nfs/dbraw/zinc/26/52/43/169265243.db2.gz ZJNFPTDVGIVNDW-SNVBAGLBSA-N 0 0 193.246 1.941 50 0 ADAARN [NH3+][C@H](CCC(=O)[O-])c1ccccc1 517665 169265278 /nfs/dbraw/zinc/26/52/78/169265278.db2.gz QCHLDIVWWGHNQB-SECBINFHSA-N 0 0 179.219 1.551 50 0 biogenic ADAARN [NH3+][C@H](CCC(=O)[O-])Cc1ccccc1 26441375 169265420 /nfs/dbraw/zinc/26/54/20/169265420.db2.gz URBAOHLJWLYLQE-SNVBAGLBSA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN [NH3+][C@H](CCc1ccccc1)C(=O)[O-] 8075875 169265644 /nfs/dbraw/zinc/26/56/44/169265644.db2.gz JTTHKOPSMAVJFE-SECBINFHSA-N 0 0 179.219 1.031 50 0 in-vivo ADAARN [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-] 290 169267947 /nfs/dbraw/zinc/26/79/47/169267947.db2.gz NIGWMJHCCYYCSF-MRVPVSSYSA-N 0 0 199.637 1.294 50 0 biogenic,in-man ADAARN N[C@H](C[C@H]1CCCO1)C(F)(F)F 82717302 169267977 /nfs/dbraw/zinc/26/79/77/169267977.db2.gz QOINFZXOMMMZBQ-PHDIDXHHSA-N 0 0 183.173 1.445 50 0 ADAARN N[C@H](Cc1ccccn1)C(F)(F)F 36890231 169267997 /nfs/dbraw/zinc/26/79/97/169267997.db2.gz FSSOCHWJZUSKPR-SSDOTTSWSA-N 0 0 190.168 1.514 50 0 in-vitro ADAARN N[C@H](C[C@@H]1CCCO1)C(F)(F)F 82717305 169268018 /nfs/dbraw/zinc/26/80/18/169268018.db2.gz QOINFZXOMMMZBQ-NTSWFWBYSA-N 0 0 183.173 1.445 50 0 ADAARN N[C@H](Cc1ccccc1)c1ncno1 40454018 169268625 /nfs/dbraw/zinc/26/86/25/169268625.db2.gz KYXPPKPFNHSARQ-SECBINFHSA-N 0 0 189.218 1.312 50 0 ADAARN [NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-] 2382502 169268710 /nfs/dbraw/zinc/26/87/10/169268710.db2.gz JJDJLFDGCUYZMN-MRVPVSSYSA-N 0 0 199.637 1.294 50 0 in-vitro ADAARN [NH3+][C@H](Cc1ccccc1Cl)C(=O)[O-] 402837 169268739 /nfs/dbraw/zinc/26/87/39/169268739.db2.gz CVZZNRXMDCOHBG-MRVPVSSYSA-N 0 0 199.637 1.294 50 0 in-vitro ADAARN N[C@H](Cc1ccccc1)c1ncco1 71477739 169268827 /nfs/dbraw/zinc/26/88/27/169268827.db2.gz DNGSNXCQPDTAAA-SNVBAGLBSA-N 0 0 188.230 1.917 50 0 ADAARN N[C@H](c1ccc(O)cc1)C(F)(F)F 34484666 169269027 /nfs/dbraw/zinc/26/90/27/169269027.db2.gz XIBJQYMKBQZQPP-SSDOTTSWSA-N 0 0 191.152 1.954 50 0 in-vitro ADAARN N[C@H](c1cccnc1)C(F)(F)F 14808122 169269126 /nfs/dbraw/zinc/26/91/26/169269126.db2.gz ROWMBYANNAKARY-ZCFIWIBFSA-N 0 0 176.141 1.644 50 0 in-vitro ADAARN N[C@H](c1nccs1)C(F)(F)F 20441441 169269150 /nfs/dbraw/zinc/26/91/50/169269150.db2.gz MAIHPBYKEIKBAU-GSVOUGTGSA-N 0 0 182.170 1.705 50 0 ADAARN N[C@H](c1ccc[nH]1)C(F)(F)F 19818942 169269253 /nfs/dbraw/zinc/26/92/53/169269253.db2.gz CKAFTWICCFIDKC-RXMQYKEDSA-N 0 0 164.130 1.577 50 0 ADAARN N[C@H]([C@@H]1CCCOC1)C(F)(F)F 82670884 169269513 /nfs/dbraw/zinc/26/95/13/169269513.db2.gz YXTAPHVTDKXUOJ-PHDIDXHHSA-N 0 0 183.173 1.303 50 0 ADAARN N[C@H](c1ccccn1)C(F)(F)F 14808533 169269555 /nfs/dbraw/zinc/26/95/55/169269555.db2.gz SYBAWUSIVYUZIZ-ZCFIWIBFSA-N 0 0 176.141 1.644 50 0 in-vitro ADAARN N[C@H]([C@H]1CCCOC1)C(F)(F)F 82670881 169270093 /nfs/dbraw/zinc/27/00/93/169270093.db2.gz YXTAPHVTDKXUOJ-NTSWFWBYSA-N 0 0 183.173 1.303 50 0 ADAARN N[C@H](c1ccco1)C(F)(F)F 21953442 169270150 /nfs/dbraw/zinc/27/01/50/169270150.db2.gz LCIXZGVVXOBIGC-RXMQYKEDSA-N 0 0 165.114 1.842 50 0 in-vitro ADAARN N[C@H](c1ccccc1)C(F)F 20475280 169270166 /nfs/dbraw/zinc/27/01/66/169270166.db2.gz DYKGDAUEEKXLNO-SSDOTTSWSA-N 0 0 157.163 1.952 50 0 in-vitro ADAARN N[C@H](c1ccncc1)C(F)(F)F 78675670 169270191 /nfs/dbraw/zinc/27/01/91/169270191.db2.gz CWCZMOYKIBMJDB-ZCFIWIBFSA-N 0 0 176.141 1.644 50 0 ADAARN N[C@H](c1ccccc1)c1ncon1 36761904 169270290 /nfs/dbraw/zinc/27/02/90/169270290.db2.gz IYURJZDHJDSQMW-MRVPVSSYSA-N 0 0 175.191 1.118 50 0 ADAARN [NH3+][C@H]1CCC=CCC[C@H]1C(=O)[O-] 32099051 169270500 /nfs/dbraw/zinc/27/05/00/169270500.db2.gz UPJMACBYICUIDP-SFYZADRCSA-N 0 0 169.224 1.145 50 0 ADAARN N[C@H]1C(=O)Nc2cc(Cl)ccc21 20283997 169270662 /nfs/dbraw/zinc/27/06/62/169270662.db2.gz WTHRYAWCOFANQC-SSDOTTSWSA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN [NH3+][C@H]1C=CCCCC[C@@H]1C(=O)[O-] 100388348 169270797 /nfs/dbraw/zinc/27/07/97/169270797.db2.gz YCJMQQKIVRVQJT-YUMQZZPRSA-N 0 0 169.224 1.145 50 0 ADAARN N[C@H]1C(=O)Nc2ccc(Cl)cc21 19944141 169271034 /nfs/dbraw/zinc/27/10/34/169271034.db2.gz FNQAGSCDABCRHM-SSDOTTSWSA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN [NH3+][C@H]1C=CCCCC[C@H]1C(=O)[O-] 101055169 169271195 /nfs/dbraw/zinc/27/11/95/169271195.db2.gz YCJMQQKIVRVQJT-SFYZADRCSA-N 0 0 169.224 1.145 50 0 ADAARN N[C@H]1C(=O)Nc2c(Cl)cccc21 100094632 169271242 /nfs/dbraw/zinc/27/12/42/169271242.db2.gz PZPCFHKLPJLPDJ-ZCFIWIBFSA-N 0 0 182.610 1.292 50 0 in-vitro ADAARN [NH3+][C@H]1CCCC[C@@H]1CCC(=O)[O-] 20216408 169271720 /nfs/dbraw/zinc/27/17/20/169271720.db2.gz CZNVFYGEIHGWKV-SFYZADRCSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@H]1CCCC[C@H]1CCC(=O)[O-] 20216411 169271934 /nfs/dbraw/zinc/27/19/34/169271934.db2.gz CZNVFYGEIHGWKV-YUMQZZPRSA-N 0 0 171.240 1.369 50 0 ADAARN [NH3+][C@H]1CCCCCC[C@@H]1C(=O)[O-] 41701889 169272158 /nfs/dbraw/zinc/27/21/58/169272158.db2.gz RNDBJXMOBPVFAS-YUMQZZPRSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@H]1CCCCCC[C@H]1C(=O)[O-] 25720374 169272565 /nfs/dbraw/zinc/27/25/65/169272565.db2.gz RNDBJXMOBPVFAS-SFYZADRCSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN [NH3+][C@H]1CCCc2ccc(C(=O)[O-])cc21 34361003 169273026 /nfs/dbraw/zinc/27/30/26/169273026.db2.gz YXBAEMJTZUPWII-JTQLQIEISA-N 0 0 191.230 1.721 50 0 ADAARN [NH3+][C@H]1CCCc2cccnc21 20440427 169273053 /nfs/dbraw/zinc/27/30/53/169273053.db2.gz JQGOUNFVDYUKMM-QMMMGPOBSA-N 0 0 148.209 1.418 50 0 in-vitro ADAARN [NH3+][C@H]1CCCc2c(C(=O)[O-])cccc21 39083663 169273843 /nfs/dbraw/zinc/27/38/43/169273843.db2.gz WBFDFZKYYNIWIY-JTQLQIEISA-N 0 0 191.230 1.721 50 0 ADAARN N[C@H]1CCOc2c(F)cccc2C1=O 62614917 169274367 /nfs/dbraw/zinc/27/43/67/169274367.db2.gz IIDQQRQMQZFBCX-QMMMGPOBSA-N 0 0 195.193 1.118 50 0 ADAARN [NH3+][C@H]1CCc2cc(C(=O)[O-])ccc2C1 39083701 169275566 /nfs/dbraw/zinc/27/55/66/169275566.db2.gz FVJJWSHIWHZUEC-JTQLQIEISA-N 0 0 191.230 1.201 50 0 in-vitro ADAARN N[C@H]1CCOc2ccc(F)cc2C1=O 62614925 169275725 /nfs/dbraw/zinc/27/57/25/169275725.db2.gz QGXARTWVWGXYCI-QMMMGPOBSA-N 0 0 195.193 1.118 50 0 ADAARN N[C@H]1CSc2ccccc2C1=O 59454255 169276949 /nfs/dbraw/zinc/27/69/49/169276949.db2.gz GZONTAULQNAESM-ZETCQYMHSA-N 0 0 179.244 1.302 50 0 ADAARN N[C@H]1COc2ccc(Cl)cc2C1=O 84769880 169277223 /nfs/dbraw/zinc/27/72/23/169277223.db2.gz BGSKSBPBHPVBOG-ZETCQYMHSA-N 0 0 197.621 1.242 50 0 ADAARN [NH3+][C@H]1C[C@@H]1c1ccc(C(=O)[O-])cc1 78408761 169277930 /nfs/dbraw/zinc/27/79/30/169277930.db2.gz ACXSAGHMQKTZJD-BDAKNGLRSA-N 0 0 177.203 1.199 50 0 ADAARN [NH3+][C@]1(C(=O)[O-])CCCc2ccccc21 1671080 169280964 /nfs/dbraw/zinc/28/09/64/169280964.db2.gz WIYFEDPFIIDANF-LLVKDONJSA-N 0 0 191.230 1.262 50 0 biogenic,in-vitro ADAARN [NH3+][C@H]1c2ccccc2CC[C@H]1C(=O)[O-] 32099059 169281215 /nfs/dbraw/zinc/28/12/15/169281215.db2.gz MHCKTCPQIUFRLF-ZJUUUORDSA-N 0 0 191.230 1.333 50 0 ADAARN [NH3+][C@]1(C(=O)[O-])CCc2c(F)cccc21 88613663 169281332 /nfs/dbraw/zinc/28/13/32/169281332.db2.gz MPLCCXVYNVJNTL-SNVBAGLBSA-N 0 0 195.193 1.011 50 0 biogenic,in-vitro ADAARN [NH3+][C@](C(=O)[O-])(c1ccccc1)C1CC1 2162269 169281503 /nfs/dbraw/zinc/28/15/03/169281503.db2.gz VPMDHEYROUXUEB-LLVKDONJSA-N 0 0 191.230 1.335 50 0 ADAARN Nc1c(Cl)cc(Cl)c[n+]1[O-] 15781532 169282342 /nfs/dbraw/zinc/28/23/42/169282342.db2.gz VDBNESKDIWGFGO-UHFFFAOYSA-N 0 0 179.006 1.209 50 0 ADAARN Nc1c(Cl)ccc2c1C(=O)OC2 4298859 169282362 /nfs/dbraw/zinc/28/23/62/169282362.db2.gz DEZRMNQFCWQYHI-UHFFFAOYSA-N 0 0 183.594 1.593 50 0 ADAARN Nc1c(F)c(F)c(F)c(F)c1F 2022414 169282459 /nfs/dbraw/zinc/28/24/59/169282459.db2.gz NOXLGCOSAFGMDV-UHFFFAOYSA-N 0 0 183.079 1.964 50 0 in-vitro ADAARN Nc1c(F)cccc1F 159273 169282469 /nfs/dbraw/zinc/28/24/69/169282469.db2.gz ODUZJBKKYBQIBX-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 in-vitro ADAARN Nc1c(F)c(F)cc(F)c1F 388050 169282492 /nfs/dbraw/zinc/28/24/92/169282492.db2.gz SPSWJTZNOXMMMV-UHFFFAOYSA-N 0 0 165.089 1.825 50 0 in-vitro ADAARN Nc1c(F)c(F)nc(F)c1F 1085205 169282540 /nfs/dbraw/zinc/28/25/40/169282540.db2.gz PLVFNMQHMRRBAA-UHFFFAOYSA-N 0 0 166.077 1.220 50 0 in-vitro ADAARN Nc1c(F)cncc1Cl 71256155 169282564 /nfs/dbraw/zinc/28/25/64/169282564.db2.gz LXGNBQKBHVHVCC-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1c(F)cccc1-n1cccn1 37419916 169282571 /nfs/dbraw/zinc/28/25/71/169282571.db2.gz WCPOPFRDQOQINR-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1c(F)cnc(Cl)c1N 72482142 169282579 /nfs/dbraw/zinc/28/25/79/169282579.db2.gz PSULFTVHYISNAH-UHFFFAOYSA-N 0 0 161.567 1.039 50 0 in-vitro ADAARN Nc1c(Cl)ccnc1Cl 21981795 169282589 /nfs/dbraw/zinc/28/25/89/169282589.db2.gz ZSJYSZWQVCWDQO-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1c(F)cccc1C=O 95829847 169282603 /nfs/dbraw/zinc/28/26/03/169282603.db2.gz PZBQRNQMWORUND-UHFFFAOYSA-N 0 0 139.129 1.220 50 0 ADAARN Nc1c(Cl)ccn2ccnc12 74377380 169282616 /nfs/dbraw/zinc/28/26/16/169282616.db2.gz HWLWZSTVJCUKTH-UHFFFAOYSA-N 0 0 167.599 1.570 50 0 in-vitro ADAARN Nc1c(Cl)ncnc1Cl 1581331 169282619 /nfs/dbraw/zinc/28/26/19/169282619.db2.gz NIGDWBHWHVHOAD-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1c(O)cccc1C(F)(F)F 34768526 169282643 /nfs/dbraw/zinc/28/26/43/169282643.db2.gz ATJGAHFTSOPTCH-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 ADAARN Nc1c(Cl)ccc2n[nH]cc12 89196466 169282652 /nfs/dbraw/zinc/28/26/52/169282652.db2.gz BHOSWVZIGTVQNK-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1c(Cl)ccc2c1OCO2 40435216 169282673 /nfs/dbraw/zinc/28/26/73/169282673.db2.gz YUTNKFUXNHFBGS-UHFFFAOYSA-N 0 0 171.583 1.651 50 0 in-vitro ADAARN Nc1c(F)c(F)c(N)c(F)c1F 4878978 169282679 /nfs/dbraw/zinc/28/26/79/169282679.db2.gz FVFYRXJKYAVFSB-UHFFFAOYSA-N 0 0 180.104 1.407 50 0 in-vitro ADAARN Nc1c(F)c(N)c(F)c(F)c1F 1704671 169282700 /nfs/dbraw/zinc/28/27/00/169282700.db2.gz FXGQUGCFZKMIJW-UHFFFAOYSA-N 0 0 180.104 1.407 50 0 in-vitro ADAARN Nc1c(F)cccc1NC1CC1 37419143 169282708 /nfs/dbraw/zinc/28/27/08/169282708.db2.gz TVFYWUJXINTVAV-UHFFFAOYSA-N 0 0 166.199 1.982 50 0 in-vitro ADAARN Nc1c(O)ccc2c1C(=O)CC2 336555 169282718 /nfs/dbraw/zinc/28/27/18/169282718.db2.gz MRSWRXVYKIIBJE-UHFFFAOYSA-N 0 0 163.176 1.103 50 0 ADAARN Nc1c(Cl)ncnc1N1CCCC1 802036 169282723 /nfs/dbraw/zinc/28/27/23/169282723.db2.gz HGBSHFZMWYKLPY-UHFFFAOYSA-N 0 0 198.657 1.312 50 0 in-vitro ADAARN Nc1c(F)ccc(F)c1F 409370 169282768 /nfs/dbraw/zinc/28/27/68/169282768.db2.gz RGUGZPYYMOAJLO-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 in-vitro ADAARN Nc1c(Cl)cncc1Cl 19419098 169282776 /nfs/dbraw/zinc/28/27/76/169282776.db2.gz ISIQAMHROGZHOV-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1c(Cl)cccc1CO 71257196 169282813 /nfs/dbraw/zinc/28/28/13/169282813.db2.gz XIHOYQMBAUMKCY-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1c(O)cc(F)cc1F 2243350 169282818 /nfs/dbraw/zinc/28/28/18/169282818.db2.gz XSPAAWOCEBWDOM-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1c(F)cnc(F)c1F 2386504 169282822 /nfs/dbraw/zinc/28/28/22/169282822.db2.gz YGXNVYOBTXUTMF-UHFFFAOYSA-N 0 0 148.087 1.081 50 0 in-vitro ADAARN Nc1c(Cl)ncnc1NC1CC1 11920118 169282858 /nfs/dbraw/zinc/28/28/58/169282858.db2.gz UOZWNOIHCDKJPY-UHFFFAOYSA-N 0 0 184.630 1.287 50 0 ADAARN Nc1c2c(nn1-c1ccccc1)CCC2 4218284 169282868 /nfs/dbraw/zinc/28/28/68/169282868.db2.gz VUBNLJXWVXGFSH-UHFFFAOYSA-N 0 0 199.257 1.943 50 0 in-vitro ADAARN Nc1c(O)cccc1F 16158906 169282881 /nfs/dbraw/zinc/28/28/81/169282881.db2.gz QOZLOYKAFDTQNU-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 ADAARN Nc1c2c(cc3c1CCC3=O)CCC2 238854078 169282930 /nfs/dbraw/zinc/28/29/30/169282930.db2.gz MQAJAZOCBPUPAP-UHFFFAOYSA-N 0 0 187.242 1.886 50 0 in-vitro ADAARN Nc1c(Cl)cncc1C=O 95769181 169282940 /nfs/dbraw/zinc/28/29/40/169282940.db2.gz XPFJAJADROSJHH-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 ADAARN Nc1c(Cl)cnc2[nH]ccc12 14401215 169282944 /nfs/dbraw/zinc/28/29/44/169282944.db2.gz RTDLKNOVHGITIF-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1c(O)cccc1Br 16125294 169282959 /nfs/dbraw/zinc/28/29/59/169282959.db2.gz JBNSVEGZVHJLMS-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1c(Cl)ccc2nsnc12 254834 169282992 /nfs/dbraw/zinc/28/29/92/169282992.db2.gz MURNIACGGUSMAP-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 in-vitro ADAARN Nc1c(F)ccc2c1OCO2 39088624 169283022 /nfs/dbraw/zinc/28/30/22/169283022.db2.gz HXEMSUWXUXWSHQ-UHFFFAOYSA-N 0 0 155.128 1.137 50 0 ADAARN Nc1c(F)ccc(Cl)c1N 169797810 169283027 /nfs/dbraw/zinc/28/30/27/169283027.db2.gz ULMQEGGMQBAAFG-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 ADAARN Nc1c(F)cccc1OC1COC1 71791905 169283063 /nfs/dbraw/zinc/28/30/63/169283063.db2.gz DTSYZENSRURIFR-UHFFFAOYSA-N 0 0 183.182 1.186 50 0 ADAARN Nc1c(F)cc2[nH]cnc2c1Cl 75577022 169283078 /nfs/dbraw/zinc/28/30/78/169283078.db2.gz SUIGDZYGQCNDIK-UHFFFAOYSA-N 0 0 185.589 1.938 50 0 ADAARN Nc1c(F)c(F)nc(F)c1Cl 2167052 169283090 /nfs/dbraw/zinc/28/30/90/169283090.db2.gz IJGMBUFHHBUVNG-UHFFFAOYSA-N 0 0 182.532 1.735 50 0 in-vitro ADAARN Nc1c(O)cccc1Cl 64033640 169283139 /nfs/dbraw/zinc/28/31/39/169283139.db2.gz JSHJJLQJRLNBBA-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1c(F)cc(F)cc1F 406986 169283146 /nfs/dbraw/zinc/28/31/46/169283146.db2.gz BJSVKBGQDHUBHZ-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 ADAARN Nc1c(F)cc(F)c(F)c1F 406982 169283151 /nfs/dbraw/zinc/28/31/51/169283151.db2.gz SBYRHTZJKKWEMP-UHFFFAOYSA-N 0 0 165.089 1.825 50 0 ADAARN Nc1c(F)cc(O)cc1F 2243351 169283160 /nfs/dbraw/zinc/28/31/60/169283160.db2.gz YHQVBHFKCBFNEG-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1c(Cl)cnc(Cl)c1N 91301648 169283276 /nfs/dbraw/zinc/28/32/76/169283276.db2.gz KHFRUPQTKINLOG-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 in-vitro ADAARN Nc1c(Cl)cccc1C=O 91363943 169283329 /nfs/dbraw/zinc/28/33/29/169283329.db2.gz FVFGTMXRHNSEMC-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN Nc1c(Cl)cc2[nH]cnc2c1F 95644387 169283332 /nfs/dbraw/zinc/28/33/32/169283332.db2.gz TVQNPHQMCDTSQM-UHFFFAOYSA-N 0 0 185.589 1.938 50 0 ADAARN Nc1c2c(nc3ccccc13)OCC2 34212884 169283367 /nfs/dbraw/zinc/28/33/67/169283367.db2.gz COJHJQLQCPZTBY-UHFFFAOYSA-N 0 0 186.214 1.752 50 0 ADAARN Nc1c(N)c(F)c(F)c(F)c1F 4141424 169283373 /nfs/dbraw/zinc/28/33/73/169283373.db2.gz PEMNTZYICNLRSQ-UHFFFAOYSA-N 0 0 180.104 1.407 50 0 ADAARN Nc1c(F)cccc1-c1cn[nH]c1 228984450 169283387 /nfs/dbraw/zinc/28/33/87/169283387.db2.gz ISSINPKRUHZEJX-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN Nc1c(O)ccc2ncccc12 37378686 169283413 /nfs/dbraw/zinc/28/34/13/169283413.db2.gz MHHOZFQQQPZLFE-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1c(Cl)cnnc1Cl 967450 169283423 /nfs/dbraw/zinc/28/34/23/169283423.db2.gz RPFJGTZUJUOCCL-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1c(Cl)[nH]ccc1=O 88189554 169283425 /nfs/dbraw/zinc/28/34/25/169283425.db2.gz FQBORLQWPRDZBG-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 ADAARN Nc1c(F)cncc1Br 59269028 169283450 /nfs/dbraw/zinc/28/34/50/169283450.db2.gz AANCKJPIOOGVPS-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(-c2cccs2)no1 3603297 169283537 /nfs/dbraw/zinc/28/35/37/169283537.db2.gz ZXTCNNQAVDHZHL-UHFFFAOYSA-N 0 0 166.205 1.985 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)ncn1 331251 169283539 /nfs/dbraw/zinc/28/35/39/169283539.db2.gz NYXYYBHDSNBGOS-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cc(-c2c(F)cccc2F)[nH]n1 19439403 169283548 /nfs/dbraw/zinc/28/35/48/169283548.db2.gz ZSASCCDXSUGHPD-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 in-vitro ADAARN Nc1cc(-c2ccco2)no1 3399145 169283552 /nfs/dbraw/zinc/28/35/52/169283552.db2.gz MKXZGFIJQYOAAA-UHFFFAOYSA-N 0 0 150.137 1.517 50 0 in-vitro ADAARN Nc1cc(=O)c2ccccc2[nH]1 19419074 169283559 /nfs/dbraw/zinc/28/35/59/169283559.db2.gz LWGUCIXHBVVATR-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN Nc1c[nH]c2cc(F)ccc12 26461943 169283591 /nfs/dbraw/zinc/28/35/91/169283591.db2.gz QNRNVIHDJQAKPS-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 ADAARN Nc1cc(-c2cccs2)ncn1 44119054 169283621 /nfs/dbraw/zinc/28/36/21/169283621.db2.gz HJXVZTXHSUFDRB-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1cc(-c2nccs2)[nH]n1 75879908 169283623 /nfs/dbraw/zinc/28/36/23/169283623.db2.gz JDILFKUSASXAHR-UHFFFAOYSA-N 0 0 166.209 1.115 50 0 ADAARN Nc1cc(-c2ccc(F)c(F)c2)[nH]n1 19432661 169283640 /nfs/dbraw/zinc/28/36/40/169283640.db2.gz RIWLAHOOAZLCSV-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 in-vitro ADAARN Nc1c[nH]c2ncccc12 14984902 169283646 /nfs/dbraw/zinc/28/36/46/169283646.db2.gz HCTKTFWOSSBSIL-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cc(-c2ccccn2)[nH]n1 4384313 169283674 /nfs/dbraw/zinc/28/36/74/169283674.db2.gz RJFHMLHZCNZQMA-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1cc(-c2cccnc2)[nH]n1 4992729 169283705 /nfs/dbraw/zinc/28/37/05/169283705.db2.gz USKHSGIEOVXVFW-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1cc(-c2cccnc2)no1 26512698 169283744 /nfs/dbraw/zinc/28/37/44/169283744.db2.gz JGYLPJJHLHRKHH-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1cc(-c2ccco2)[nH]n1 4695246 169283783 /nfs/dbraw/zinc/28/37/83/169283783.db2.gz XJNZHICOWTVWOX-UHFFFAOYSA-N 0 0 149.153 1.252 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2F)[nH]n1 5594926 169283794 /nfs/dbraw/zinc/28/37/94/169283794.db2.gz HUDWZILWJQGLPY-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 in-vitro ADAARN Nc1cc(-c2ccc(O)cc2)[nH]n1 95959425 169283816 /nfs/dbraw/zinc/28/38/16/169283816.db2.gz PMHVSMGLOCEQHG-UHFFFAOYSA-N 0 0 175.191 1.365 50 0 ADAARN Nc1cc(-n2cnnc2)ccc1Cl 19737410 169283823 /nfs/dbraw/zinc/28/38/23/169283823.db2.gz WOHQVUYHPVQGAQ-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 ADAARN Nc1cc(=O)c2ccccc2o1 100023003 169283859 /nfs/dbraw/zinc/28/38/59/169283859.db2.gz VSZPIIMZVZQSKS-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 ADAARN Nc1cc(-c2cccs2)[nH]n1 4692796 169283889 /nfs/dbraw/zinc/28/38/89/169283889.db2.gz TXSOLYKLZBJHFF-UHFFFAOYSA-N 0 0 165.221 1.720 50 0 in-vitro ADAARN Nc1c[nH]c2cnccc12 26059903 169283932 /nfs/dbraw/zinc/28/39/32/169283932.db2.gz MTAGMTOPEMBFJT-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 ADAARN Nc1c[nH]nc1-c1ccccc1 6414263 169283951 /nfs/dbraw/zinc/28/39/51/169283951.db2.gz YLYPTGYHGCWJGN-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)on1 5490910 169283960 /nfs/dbraw/zinc/28/39/60/169283960.db2.gz YZEWHEPWBIADPY-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)nc(N)n1 37637914 169283964 /nfs/dbraw/zinc/28/39/64/169283964.db2.gz ZISKLPYPMZTPOD-UHFFFAOYSA-N 0 0 186.218 1.308 50 0 ADAARN Nc1cc(-c2ccc(F)cc2F)[nH]n1 2548697 169284060 /nfs/dbraw/zinc/28/40/60/169284060.db2.gz KMTNLRKAIICCSR-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 in-vitro ADAARN Nc1cc(-c2cccs2)n[nH]c1=O 19949701 169284071 /nfs/dbraw/zinc/28/40/71/169284071.db2.gz CVGKZKXSWZTOKN-UHFFFAOYSA-N 0 0 193.231 1.081 50 0 ADAARN Nc1cc(-c2ccncc2)ccn1 20357567 169284084 /nfs/dbraw/zinc/28/40/84/169284084.db2.gz CJNIYDONPNBZEZ-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1c[nH]c2nccc(Cl)c12 42689458 169284101 /nfs/dbraw/zinc/28/41/01/169284101.db2.gz YKPPFTFSPGZWLB-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc(-c2cccc(F)c2F)[nH]n1 54207208 169284107 /nfs/dbraw/zinc/28/41/07/169284107.db2.gz IYYQJBWUGLKJDP-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 in-vitro ADAARN Nc1c[nH]c(=O)c2ccccc12 44831355 169284146 /nfs/dbraw/zinc/28/41/46/169284146.db2.gz VMLHPUMZIKVELK-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1cc(-c2ccncc2)no1 26512722 169284177 /nfs/dbraw/zinc/28/41/77/169284177.db2.gz BXJIHGSHLZBSFO-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1c[nH]c2cccc(F)c12 82408478 169284178 /nfs/dbraw/zinc/28/41/78/169284178.db2.gz SPJSBDLARHSQFP-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 ADAARN Nc1cc(=O)[nH]n1C1CCCCC1 5730959 169284193 /nfs/dbraw/zinc/28/41/93/169284193.db2.gz WSKUESZJRGGBRL-UHFFFAOYSA-N 0 0 181.239 1.264 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)cc(=O)[nH]1 75577188 169284203 /nfs/dbraw/zinc/28/42/03/169284203.db2.gz UZRVXYKBERZLDB-UHFFFAOYSA-N 0 0 186.214 1.624 50 0 ADAARN Nc1cc(-c2ccccc2O)no1 75566084 169284220 /nfs/dbraw/zinc/28/42/20/169284220.db2.gz GBKYOYOKBWCLMJ-UHFFFAOYSA-N 0 0 176.175 1.629 50 0 ADAARN Nc1cc(-c2ccccc2O)[nH]n1 100056607 169284246 /nfs/dbraw/zinc/28/42/46/169284246.db2.gz WPGFRHKUNZLFDA-UHFFFAOYSA-N 0 0 175.191 1.365 50 0 in-vitro ADAARN Nc1cc(-c2ccncc2)[nH]n1 26511710 169284258 /nfs/dbraw/zinc/28/42/58/169284258.db2.gz MDRGSALNBWSYJX-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1c[nH]c2ccccc2c1=O 17110501 169284260 /nfs/dbraw/zinc/28/42/60/169284260.db2.gz NIQNIQVCPKCNQS-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN Nc1cc(-c2cc(F)cc(F)c2)[nH]n1 2548561 169284267 /nfs/dbraw/zinc/28/42/67/169284267.db2.gz JNGMODOKADLWAJ-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 in-vitro ADAARN Nc1cc(-c2cccc(F)c2)[nH]n1 13483213 169284295 /nfs/dbraw/zinc/28/42/95/169284295.db2.gz JWISUMPCIIZLHQ-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 in-vitro ADAARN Nc1cc(-c2cccnc2)ccn1 20357565 169284305 /nfs/dbraw/zinc/28/43/05/169284305.db2.gz VZSPRDGYHFGDAY-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cc(-c2ccoc2)[nH]n1 19481036 169284377 /nfs/dbraw/zinc/28/43/77/169284377.db2.gz KPRVRQADAMFPLR-UHFFFAOYSA-N 0 0 149.153 1.252 50 0 in-vitro ADAARN Nc1c[nH]nc1-c1ccccn1 42415045 169284385 /nfs/dbraw/zinc/28/43/85/169284385.db2.gz GNGWHMSDNCVLMG-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1cc(=O)[nH]c2ccccc12 2550723 169284402 /nfs/dbraw/zinc/28/44/02/169284402.db2.gz UGZHBEHGSJQMGC-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1 70647405 169284409 /nfs/dbraw/zinc/28/44/09/169284409.db2.gz VZLZOXQWBKRYNK-UHFFFAOYSA-N 0 0 199.217 1.535 50 0 ADAARN Nc1cc(=O)[nH]n1C1CCCCCC1 1431648 169284418 /nfs/dbraw/zinc/28/44/18/169284418.db2.gz NEWWILGCPVTYCU-UHFFFAOYSA-N 0 0 195.266 1.654 50 0 ADAARN Nc1cc(-c2cccs2)on1 49804854 169284431 /nfs/dbraw/zinc/28/44/31/169284431.db2.gz QDCMTQQGACQNSF-UHFFFAOYSA-N 0 0 166.205 1.985 50 0 ADAARN Nc1cc(-c2ccccc2)[nH]n1 95093507 169284433 /nfs/dbraw/zinc/28/44/33/169284433.db2.gz PWSZRRFDVPMZGM-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1cc(-c2cc(F)ccc2F)[nH]n1 5594799 169284435 /nfs/dbraw/zinc/28/44/35/169284435.db2.gz YBCZHRYCEQEZCO-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 ADAARN Nc1cc(-c2ccsc2)no1 20078685 169284438 /nfs/dbraw/zinc/28/44/38/169284438.db2.gz YGJKWZMVXNZAOT-UHFFFAOYSA-N 0 0 166.205 1.985 50 0 in-vitro ADAARN Nc1c[nH]c2ccccc12 530874 169284441 /nfs/dbraw/zinc/28/44/41/169284441.db2.gz TXQAZWIBPGKHOX-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)no1 333972 169284451 /nfs/dbraw/zinc/28/44/51/169284451.db2.gz HLOHVVZZMMMDMM-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 biogenic,in-vitro ADAARN Nc1cc(-c2ccncc2)c[nH]c1=O 8673078 169284456 /nfs/dbraw/zinc/28/44/56/169284456.db2.gz RNLQIBCLLYYYFJ-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 world ADAARN Nc1cc(-c2ccsc2)[nH]n1 19518120 169284502 /nfs/dbraw/zinc/28/45/02/169284502.db2.gz GJJJFHBGVQOHJK-UHFFFAOYSA-N 0 0 165.221 1.720 50 0 in-vitro ADAARN Nc1c[nH]nc1-c1nccs1 83142827 169284509 /nfs/dbraw/zinc/28/45/09/169284509.db2.gz PYZVIAANOFKCGJ-UHFFFAOYSA-N 0 0 166.209 1.115 50 0 in-vitro ADAARN Nc1c[nH]c2cccnc12 26059938 169284520 /nfs/dbraw/zinc/28/45/20/169284520.db2.gz RPDXAJRRBUWIQF-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cc(=O)[nH]c(-c2ccccc2)n1 330557 169284543 /nfs/dbraw/zinc/28/45/43/169284543.db2.gz PLBAPESPVBOCDW-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 in-vitro ADAARN Nc1cc(-c2ccc(F)cc2)[nH]n1 4234693 169284565 /nfs/dbraw/zinc/28/45/65/169284565.db2.gz QYEHDCXFXONDPV-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 in-vitro ADAARN Nc1cc(-c2ccccc2)n[nH]c1=O 15021771 169284571 /nfs/dbraw/zinc/28/45/71/169284571.db2.gz ISERJFYDFGGWBK-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 ADAARN Nc1cc(-c2cncc(F)c2)ncn1 84026441 169284575 /nfs/dbraw/zinc/28/45/75/169284575.db2.gz MGBUPPSBSQANON-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 ADAARN Nc1c[nH]nc1-c1ccccc1F 42415049 169284582 /nfs/dbraw/zinc/28/45/82/169284582.db2.gz VVDWLVUOKGPNDJ-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN Nc1c2ccccc2nc(=S)n1N 5731710 169284602 /nfs/dbraw/zinc/28/46/02/169284602.db2.gz DRICAGNNBBKCCF-UHFFFAOYSA-N 0 0 192.247 1.062 50 0 ADAARN Nc1cc(C2CCC2)ccn1 44118935 169284617 /nfs/dbraw/zinc/28/46/17/169284617.db2.gz ACBYVFFDNPOOJG-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1cc(Cl)c(O)cc1F 39129530 169284626 /nfs/dbraw/zinc/28/46/26/169284626.db2.gz ZWUMTSUDDKDGNV-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 in-vitro ADAARN Nc1cc(CC2CCCC2)no1 26515666 169284629 /nfs/dbraw/zinc/28/46/29/169284629.db2.gz IITUTJRMEQASIT-UHFFFAOYSA-N 0 0 166.224 1.990 50 0 in-vitro ADAARN Nc1cc(C2CC(F)(F)C2)[nH]n1 95630162 169284630 /nfs/dbraw/zinc/28/46/30/169284630.db2.gz PKDVKFLSPHLDGJ-UHFFFAOYSA-N 0 0 173.166 1.505 50 0 in-vitro ADAARN Nc1cc(C2CCOCC2)on1 83825680 169284639 /nfs/dbraw/zinc/28/46/39/169284639.db2.gz NXWXAAISMSSXNI-UHFFFAOYSA-N 0 0 168.196 1.151 50 0 in-vitro ADAARN Nc1cc(C2CC2)no1 8754327 169284656 /nfs/dbraw/zinc/28/46/56/169284656.db2.gz HAFQCGUIQVGCKG-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 in-vitro ADAARN Nc1cc(Cc2ccccc2)[nH]n1 26895627 169284698 /nfs/dbraw/zinc/28/46/98/169284698.db2.gz VEPHCDGFBYQNGE-UHFFFAOYSA-N 0 0 173.219 1.583 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)no1 26512576 169284776 /nfs/dbraw/zinc/28/47/76/169284776.db2.gz PAYOWUGPXPPRPB-UHFFFAOYSA-N 0 0 152.075 1.276 50 0 in-vitro ADAARN Nc1cc(C=O)ccc1F 21981687 169284809 /nfs/dbraw/zinc/28/48/09/169284809.db2.gz HKMDGMKHHDLUMH-UHFFFAOYSA-N 0 0 139.129 1.220 50 0 ADAARN Nc1cc(C2CCOCC2)ccn1 44122031 169284849 /nfs/dbraw/zinc/28/48/49/169284849.db2.gz MUCDFZYUNSIRPL-UHFFFAOYSA-N 0 0 178.235 1.558 50 0 ADAARN Nc1cc(C(F)(F)F)[nH]n1 95093505 169284886 /nfs/dbraw/zinc/28/48/86/169284886.db2.gz WVORIWCOSAWJJE-UHFFFAOYSA-N 0 0 151.091 1.011 50 0 ADAARN Nc1cc(Cl)c(Cl)nc1N 71255781 169284891 /nfs/dbraw/zinc/28/48/91/169284891.db2.gz CHGCWQGIACIHHI-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 in-vitro ADAARN Nc1cc(=O)n(C2CCCCC2)[nH]1 100151289 169284915 /nfs/dbraw/zinc/28/49/15/169284915.db2.gz RTDUYRANRMHFGD-UHFFFAOYSA-N 0 0 181.239 1.264 50 0 ADAARN Nc1cc(C(F)(F)F)ncn1 8764206 169284923 /nfs/dbraw/zinc/28/49/23/169284923.db2.gz FIAIKJQZLXLGCR-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 ADAARN Nc1cc(Cl)c(Cl)cn1 14982049 169284929 /nfs/dbraw/zinc/28/49/29/169284929.db2.gz CRRAQLWJVYODCL-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)c(F)c(N)n1 19735742 169284957 /nfs/dbraw/zinc/28/49/57/169284957.db2.gz PDGRIBPWQHTDEN-UHFFFAOYSA-N 0 0 195.119 1.404 50 0 in-vitro ADAARN Nc1cc(Cc2ccccc2)no1 41198823 169285029 /nfs/dbraw/zinc/28/50/29/169285029.db2.gz PJEXDUCPZGTNTP-UHFFFAOYSA-N 0 0 174.203 1.848 50 0 in-vitro ADAARN Nc1cc(C2CC(F)C2)[nH]n1 96372384 169285042 /nfs/dbraw/zinc/28/50/42/169285042.db2.gz UUZNQBVKKAAZCJ-UHFFFAOYSA-N 0 0 155.176 1.207 50 0 ADAARN Nc1cc(C2CCC2)no1 20385375 169285048 /nfs/dbraw/zinc/28/50/48/169285048.db2.gz GPZWBWQULXMUTE-UHFFFAOYSA-N 0 0 138.170 1.524 50 0 in-vitro ADAARN Nc1cc(Br)cnc1N 18995568 169285074 /nfs/dbraw/zinc/28/50/74/169285074.db2.gz YRGMYJUKFJPNPD-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1cc(Cl)c(F)c(F)c1N 101752196 169285109 /nfs/dbraw/zinc/28/51/09/169285109.db2.gz VZXRPPKNNXLMMK-UHFFFAOYSA-N 0 0 178.569 1.783 50 0 ADAARN Nc1cc(CO)ccc1Cl 34111637 169285166 /nfs/dbraw/zinc/28/51/66/169285166.db2.gz XKGOGOLMEYUITI-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)on1 34610354 169285168 /nfs/dbraw/zinc/28/51/68/169285168.db2.gz LNZJPSYNGYFWKE-UHFFFAOYSA-N 0 0 152.075 1.276 50 0 in-vitro ADAARN Nc1cc(C2CC2)on1 34446935 169285171 /nfs/dbraw/zinc/28/51/71/169285171.db2.gz VIFVLPWELQGBKF-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)ccc1CO 60174834 169285228 /nfs/dbraw/zinc/28/52/28/169285228.db2.gz UBFFHFYJSAIIDB-UHFFFAOYSA-N 0 0 191.152 1.780 50 0 in-vitro ADAARN Nc1cc(CCc2ccco2)no1 20385380 169285312 /nfs/dbraw/zinc/28/53/12/169285312.db2.gz CYUVAXXVNMLOKG-UHFFFAOYSA-N 0 0 178.191 1.635 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)cnc1F 39340771 169285333 /nfs/dbraw/zinc/28/53/33/169285333.db2.gz QVCVVVPWXVZZTP-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN Nc1cc(C2CCC2)[nH]n1 12359806 169285336 /nfs/dbraw/zinc/28/53/36/169285336.db2.gz DELFRVWPWUEOHU-UHFFFAOYSA-N 0 0 137.186 1.259 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)cnc1N 38386862 169285354 /nfs/dbraw/zinc/28/53/54/169285354.db2.gz RNSZENVDZWTPPG-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)c[nH]c1=S 47212307 169285390 /nfs/dbraw/zinc/28/53/90/169285390.db2.gz DQBGYLJMPFLMHF-UHFFFAOYSA-N 0 0 194.181 1.971 50 0 ADAARN Nc1cc(=O)oc2cc(O)ccc12 5731227 169285392 /nfs/dbraw/zinc/28/53/92/169285392.db2.gz IDCAVENVBSHPOH-UHFFFAOYSA-N 0 0 177.159 1.081 50 0 ADAARN Nc1cc(CCc2ccccc2)[nH]n1 26516309 169285405 /nfs/dbraw/zinc/28/54/05/169285405.db2.gz XRFRSAFQLGCWFY-UHFFFAOYSA-N 0 0 187.246 1.777 50 0 in-vitro ADAARN Nc1cc(Br)c(N)cn1 307014873 169285407 /nfs/dbraw/zinc/28/54/07/169285407.db2.gz SWLIOAHOELOSMF-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1cc(C2CCOCC2)no1 61673042 169285421 /nfs/dbraw/zinc/28/54/21/169285421.db2.gz ZDXUOHJZXAROBF-UHFFFAOYSA-N 0 0 168.196 1.151 50 0 ADAARN Nc1cc(=O)oc2ccccc12 337346 169285453 /nfs/dbraw/zinc/28/54/53/169285453.db2.gz AHZAKFLOHIRCDU-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 in-vivo ADAARN Nc1cc(C2CCCC2)[nH]n1 2527291 169285469 /nfs/dbraw/zinc/28/54/69/169285469.db2.gz PXEDPQCHOFQXCW-UHFFFAOYSA-N 0 0 151.213 1.650 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)ccn1 19616079 169285494 /nfs/dbraw/zinc/28/54/94/169285494.db2.gz RWGBXAQMUBGGKQ-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1cc(Br)ncc1F 19800981 169285514 /nfs/dbraw/zinc/28/55/14/169285514.db2.gz VSBXRKVNILPDOB-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(C2CCCC2)no1 20385369 169285532 /nfs/dbraw/zinc/28/55/32/169285532.db2.gz ORMWCDFIRFXZJE-UHFFFAOYSA-N 0 0 152.197 1.914 50 0 in-vitro ADAARN Nc1cc(Br)ccn1 19862889 169285539 /nfs/dbraw/zinc/28/55/39/169285539.db2.gz BAQKUNMKVAPWGU-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cc(C2CC2)ccn1 18899190 169285543 /nfs/dbraw/zinc/28/55/43/169285543.db2.gz HAIPJIYVWCQVNZ-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)cnn1 116865242 169285578 /nfs/dbraw/zinc/28/55/78/169285578.db2.gz NMHGKWPZNCTIHR-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)ccc1O 3888841 169285590 /nfs/dbraw/zinc/28/55/90/169285590.db2.gz BHTKIYIEMXRHGL-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 in-vitro ADAARN Nc1cc(Br)cnc1F 8698195 169285591 /nfs/dbraw/zinc/28/55/91/169285591.db2.gz CLYOMCMDBNNGSM-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(CC2CC2)no1 49731250 169285622 /nfs/dbraw/zinc/28/56/22/169285622.db2.gz HRYYRLZQXLBRFY-UHFFFAOYSA-N 0 0 138.170 1.209 50 0 in-vitro ADAARN Nc1cc(C(F)(F)F)nc(Cl)n1 20272679 169285626 /nfs/dbraw/zinc/28/56/26/169285626.db2.gz XPOXHSQGNDLFPT-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 in-vitro ADAARN Nc1cc(Br)ccc1O 78184 169285649 /nfs/dbraw/zinc/28/56/49/169285649.db2.gz JHRIPENGTGSNPJ-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1cc(C2OCCCO2)ccc1O 16384686 169285670 /nfs/dbraw/zinc/28/56/70/169285670.db2.gz DIUCCYUYGFHVMV-UHFFFAOYSA-N 0 0 195.218 1.410 50 0 ADAARN Nc1cc(C(F)F)ccn1 98181746 169285683 /nfs/dbraw/zinc/28/56/83/169285683.db2.gz CXNARPJWYBRIKJ-UHFFFAOYSA-N 0 0 144.124 1.601 50 0 in-vitro ADAARN Nc1cc(Cl)ncc1Cl 39089008 169285754 /nfs/dbraw/zinc/28/57/54/169285754.db2.gz HBJPCBYDFZOSOT-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 ADAARN Nc1cc(Cl)cc(F)c1N 81991184 169285774 /nfs/dbraw/zinc/28/57/74/169285774.db2.gz GSIHTVJIAVTOOI-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 in-vitro ADAARN Nc1cc(Cl)cc(CO)c1 40443186 169285779 /nfs/dbraw/zinc/28/57/79/169285779.db2.gz JXTKFWIYCRWWJD-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1cc(F)cc(F)c1N 2571496 169285781 /nfs/dbraw/zinc/28/57/81/169285781.db2.gz QGNXDMSEEPNKCF-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 in-vitro ADAARN Nc1cc(F)c(F)cc1N 2600068 169285786 /nfs/dbraw/zinc/28/57/86/169285786.db2.gz PPWRHKISAQTCCG-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 in-vitro ADAARN Nc1cc(Cl)cc2[nH]c(=O)oc12 22048075 169285806 /nfs/dbraw/zinc/28/58/06/169285806.db2.gz KFRHLRRYYDOKGV-UHFFFAOYSA-N 0 0 184.582 1.357 50 0 in-vitro ADAARN Nc1cc(F)c2c(c1)CCC(=O)N2 84446113 169285818 /nfs/dbraw/zinc/28/58/18/169285818.db2.gz OANTZUNFLOYHAH-UHFFFAOYSA-N 0 0 180.182 1.293 50 0 in-vitro ADAARN Nc1cc(Cl)nc(C2CC2)n1 66323433 169285845 /nfs/dbraw/zinc/28/58/45/169285845.db2.gz WBQKIWSXIDSZQE-UHFFFAOYSA-N 0 0 169.615 1.590 50 0 ADAARN Nc1cc(Cl)cc2c1OCC2 95829657 169285846 /nfs/dbraw/zinc/28/58/46/169285846.db2.gz BGQHRFTUXKQNRT-UHFFFAOYSA-N 0 0 169.611 1.857 50 0 in-vitro ADAARN Nc1cc(F)c(F)c(F)c1N 2574886 169285848 /nfs/dbraw/zinc/28/58/48/169285848.db2.gz WWDBSPRMQHYOOQ-UHFFFAOYSA-N 0 0 162.114 1.268 50 0 ADAARN Nc1cc(Cl)ccc1-n1cncn1 2538773 169285876 /nfs/dbraw/zinc/28/58/76/169285876.db2.gz HJSKDFBSZMCRAJ-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 in-vitro ADAARN Nc1cc(Cl)nnc1Cl 1688662 169285888 /nfs/dbraw/zinc/28/58/88/169285888.db2.gz HODYDVHWWMTUEL-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 ADAARN Nc1cc(F)cc(Cl)c1N 34537975 169285903 /nfs/dbraw/zinc/28/59/03/169285903.db2.gz WLJOWNQBIYEBIP-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 in-vitro ADAARN Nc1cc(F)c2[nH]ccc2c1 72194111 169285921 /nfs/dbraw/zinc/28/59/21/169285921.db2.gz IBLGHVMLQMHMSQ-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 in-vitro ADAARN Nc1cc(Cl)cnc1F 8698192 169285937 /nfs/dbraw/zinc/28/59/37/169285937.db2.gz GXCDEVYNVSPBLL-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1cc(F)cc2n[nH]cc12 14983260 169285946 /nfs/dbraw/zinc/28/59/46/169285946.db2.gz RACABEBHSYBESA-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1cc(F)cc2[nH]ccc12 14982816 169285948 /nfs/dbraw/zinc/28/59/48/169285948.db2.gz XSFWKDMLYWEBHG-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 in-vitro ADAARN Nc1cc(F)ccc1C=O 44564180 169285951 /nfs/dbraw/zinc/28/59/51/169285951.db2.gz KTVIOYDHBGVZSL-UHFFFAOYSA-N 0 0 139.129 1.220 50 0 in-vitro ADAARN Nc1cc(Cl)nc(Cl)n1 1682788 169285954 /nfs/dbraw/zinc/28/59/54/169285954.db2.gz UPVBKNZVOJNQKE-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1cc(F)ccc1-n1ccnc1 128598 169285967 /nfs/dbraw/zinc/28/59/67/169285967.db2.gz DCSCOECASPLFFN-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1cc(Cl)cc2n[nH]cc12 14983165 169285972 /nfs/dbraw/zinc/28/59/72/169285972.db2.gz PQJUUWRKVHDDTK-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc(F)ccc1O 2555148 169285980 /nfs/dbraw/zinc/28/59/80/169285980.db2.gz ULDFRPKVIZMKJG-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1cc(F)cc(Cl)c1O 39125739 169285981 /nfs/dbraw/zinc/28/59/81/169285981.db2.gz REFPHRGHKUGEHM-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 in-vitro ADAARN Nc1cc(F)ccc1-n1cccn1 12398078 169285990 /nfs/dbraw/zinc/28/59/90/169285990.db2.gz RQDVVPYFPNQSLV-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1cc(Cl)c2cc[nH]c2n1 44700196 169285993 /nfs/dbraw/zinc/28/59/93/169285993.db2.gz MAFCXVAJLGPFLY-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc(F)c2cc[nH]c2c1 14982818 169286012 /nfs/dbraw/zinc/28/60/12/169286012.db2.gz RCBICGWTJATNNU-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 in-vitro ADAARN Nc1cc(Cl)nc(Cl)c1C=O 75629558 169286024 /nfs/dbraw/zinc/28/60/24/169286024.db2.gz ACBYGOXGXLOWMQ-UHFFFAOYSA-N 0 0 191.017 1.783 50 0 in-vitro ADAARN Nc1cc(F)cc(F)c1CO 95930667 169286045 /nfs/dbraw/zinc/28/60/45/169286045.db2.gz JJIHWRKHRPUHPR-UHFFFAOYSA-N 0 0 159.135 1.039 50 0 in-vitro ADAARN Nc1cc(Cl)cc2c1OCC(=O)N2 30714984 169286060 /nfs/dbraw/zinc/28/60/60/169286060.db2.gz LFQDPHSIICCBLE-UHFFFAOYSA-N 0 0 198.609 1.253 50 0 in-vitro ADAARN Nc1cc(F)c(F)cc1O 2243122 169286069 /nfs/dbraw/zinc/28/60/69/169286069.db2.gz TVVXWABORGVGEC-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1cc(F)cc(F)c1O 2386500 169286088 /nfs/dbraw/zinc/28/60/88/169286088.db2.gz STHCPCIXAKDNOP-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1cc(F)c(Cl)cn1 95768556 169286091 /nfs/dbraw/zinc/28/60/91/169286091.db2.gz XZOCIXDBZWPVMX-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1cc(F)c(F)c(F)c1 404224 169286095 /nfs/dbraw/zinc/28/60/95/169286095.db2.gz SZRDJHHKIJHJHQ-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 in-vitro ADAARN Nc1cc(F)ccc1F 388527 169286118 /nfs/dbraw/zinc/28/61/18/169286118.db2.gz YNOOQIUSYGWMSS-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 in-vitro ADAARN Nc1cc(F)c(F)cc1C=O 39063080 169286125 /nfs/dbraw/zinc/28/61/25/169286125.db2.gz BGMQLFXMHIFJKV-UHFFFAOYSA-N 0 0 157.119 1.360 50 0 in-vitro ADAARN Nc1cc(Cl)nc2[nH]ccc12 30678167 169286146 /nfs/dbraw/zinc/28/61/46/169286146.db2.gz IKFOABTXBHOTPL-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc(Cl)c2cn[nH]c2c1 14983153 169286148 /nfs/dbraw/zinc/28/61/48/169286148.db2.gz CGWACFIMPQAJEH-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1cc(F)cc2c1OCCC2 82402642 169286154 /nfs/dbraw/zinc/28/61/54/169286154.db2.gz AEICTTXLAITIQJ-UHFFFAOYSA-N 0 0 167.183 1.733 50 0 ADAARN Nc1cc(F)c(F)c(N)c1F 2579296 169286159 /nfs/dbraw/zinc/28/61/59/169286159.db2.gz ONVSXVVJFJJZQX-UHFFFAOYSA-N 0 0 162.114 1.268 50 0 ADAARN Nc1cc(F)c(O)cc1Cl 39129523 169286177 /nfs/dbraw/zinc/28/61/77/169286177.db2.gz GAICBADMNLLFDV-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 in-vitro ADAARN Nc1cc(F)cc2c1NC(=O)CC2 49584906 169286213 /nfs/dbraw/zinc/28/62/13/169286213.db2.gz XJJKLYZIDAWJHS-UHFFFAOYSA-N 0 0 180.182 1.293 50 0 in-vitro ADAARN Nc1cc(F)c(O)c(F)c1 2243353 169286245 /nfs/dbraw/zinc/28/62/45/169286245.db2.gz RFEOSYDHBGPXCU-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1cc(F)ccc1OC1COC1 71791907 169286254 /nfs/dbraw/zinc/28/62/54/169286254.db2.gz AILYXTCZIJKBRK-UHFFFAOYSA-N 0 0 183.182 1.186 50 0 ADAARN Nc1cc(Cl)ccc1C=O 95630354 169286270 /nfs/dbraw/zinc/28/62/70/169286270.db2.gz WVXCOXXJTWKDPJ-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN Nc1cc(Cl)nc(C(F)(F)F)n1 1687782 169286275 /nfs/dbraw/zinc/28/62/75/169286275.db2.gz UQLPLJKPRIYXRJ-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 in-vitro ADAARN Nc1cc(Cl)ncc1F 67801420 169286283 /nfs/dbraw/zinc/28/62/83/169286283.db2.gz PANPPUXFOOUHIF-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1cc(F)cc2cccnc12 26507277 169286298 /nfs/dbraw/zinc/28/62/98/169286298.db2.gz IKGWILBMHTUNJB-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cc(F)cc(F)c1 164838 169286302 /nfs/dbraw/zinc/28/63/02/169286302.db2.gz KQOIBXZRCYFZSO-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 in-vivo ADAARN Nc1cc(Cl)cc(F)c1O 39127843 169286312 /nfs/dbraw/zinc/28/63/12/169286312.db2.gz JCZDPXWUOIZQCF-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 ADAARN Nc1cc(F)c(-n2cccn2)cc1N 19408039 169286332 /nfs/dbraw/zinc/28/63/32/169286332.db2.gz IFTULUALGFHJKE-UHFFFAOYSA-N 0 0 192.197 1.176 50 0 in-vitro ADAARN Nc1cc(F)cc(F)c1C=O 95930666 169286376 /nfs/dbraw/zinc/28/63/76/169286376.db2.gz VANKEUNZTVVEDG-UHFFFAOYSA-N 0 0 157.119 1.360 50 0 ADAARN Nc1cc(F)c(F)c(F)c1F 388049 169286411 /nfs/dbraw/zinc/28/64/11/169286411.db2.gz BEECAQIHCYTZHC-UHFFFAOYSA-N 0 0 165.089 1.825 50 0 in-vitro ADAARN Nc1cc(Cl)nc(N2CCCC2)n1 19092218 169286438 /nfs/dbraw/zinc/28/64/38/169286438.db2.gz HRPXQWIBWJPBPF-UHFFFAOYSA-N 0 0 198.657 1.312 50 0 in-vitro ADAARN Nc1cc(F)c(F)cc1CO 39088782 169286469 /nfs/dbraw/zinc/28/64/69/169286469.db2.gz QECPLCJBCKMTSG-UHFFFAOYSA-N 0 0 159.135 1.039 50 0 ADAARN Nc1cc(F)c(Cl)cc1N 152701 169286471 /nfs/dbraw/zinc/28/64/71/169286471.db2.gz BSMPRJISGCTCDC-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 in-vitro ADAARN Nc1cc(F)c(N)c(F)c1F 39088949 169286478 /nfs/dbraw/zinc/28/64/78/169286478.db2.gz DJOVAUMVUZNCRR-UHFFFAOYSA-N 0 0 162.114 1.268 50 0 ADAARN Nc1cc(Cl)nc(Cl)c1N 22056660 169286493 /nfs/dbraw/zinc/28/64/93/169286493.db2.gz HDNVWGXGFBVDKV-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 in-vitro ADAARN Nc1cc(F)c2cn[nH]c2c1 14983251 169286506 /nfs/dbraw/zinc/28/65/06/169286506.db2.gz BDBVJTWZOAYBSD-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1cc(Cl)c2c(c1)NC(=O)CO2 42383741 169286515 /nfs/dbraw/zinc/28/65/15/169286515.db2.gz VSFNECHUKMCBAY-UHFFFAOYSA-N 0 0 198.609 1.253 50 0 in-vitro ADAARN Nc1cc(Cl)cc2c[nH]nc12 34761696 169286518 /nfs/dbraw/zinc/28/65/18/169286518.db2.gz POOOLBDZZWSSCZ-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc(Cl)ccc1O 404323 169286542 /nfs/dbraw/zinc/28/65/42/169286542.db2.gz SWFNPENEBHAHEB-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1cc(F)ccc1-c1cn[nH]c1 228984435 169286559 /nfs/dbraw/zinc/28/65/59/169286559.db2.gz ARGRSQUPSFQCSA-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN Nc1cc(Cl)ncc1O 39051522 169286563 /nfs/dbraw/zinc/28/65/63/169286563.db2.gz ZUYLSPMIGQJBGC-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 ADAARN Nc1cc(F)c(Br)cn1 82046703 169286571 /nfs/dbraw/zinc/28/65/71/169286571.db2.gz GGHBRLQYBZMEPV-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(F)c(F)cc1F 409371 169286575 /nfs/dbraw/zinc/28/65/75/169286575.db2.gz QMYVWJVVVMIBMM-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 in-vitro ADAARN Nc1cc(Cl)ccn1 19735878 169286587 /nfs/dbraw/zinc/28/65/87/169286587.db2.gz RQMWVVBHJMUJNZ-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1cc(Cl)cc2c1NC(=O)CC2 72207479 169286588 /nfs/dbraw/zinc/28/65/88/169286588.db2.gz SOHQUAWLGHGBQK-UHFFFAOYSA-N 0 0 196.637 1.807 50 0 ADAARN Nc1cc(F)c2c(Cl)n[nH]c2c1 14983727 169286589 /nfs/dbraw/zinc/28/65/89/169286589.db2.gz UWXLXJFEGCXGPI-UHFFFAOYSA-N 0 0 185.589 1.938 50 0 in-vitro ADAARN Nc1cc(Cl)nc(Cl)c1 19735432 169286593 /nfs/dbraw/zinc/28/65/93/169286593.db2.gz WAEZOSSWRXDWAX-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cc(F)c(N)cc1F 4334614 169286611 /nfs/dbraw/zinc/28/66/11/169286611.db2.gz ZKTNFNZZMROBEB-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 ADAARN Nc1cc(Cl)cnc1Cl 166669 169286612 /nfs/dbraw/zinc/28/66/12/169286612.db2.gz OLZPJUVEGSNIJL-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cc(Cl)cc(Cl)n1 13349863 169286614 /nfs/dbraw/zinc/28/66/14/169286614.db2.gz AGJMDETXSYICGZ-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 biogenic,in-vitro ADAARN Nc1cc(F)c(O)c(Cl)c1 137696448 169286617 /nfs/dbraw/zinc/28/66/17/169286617.db2.gz KEODCIJNJZOHFD-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 ADAARN Nc1cc(F)c(O)cc1F 2243352 169286626 /nfs/dbraw/zinc/28/66/26/169286626.db2.gz RPNPSBJBVUOFBH-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1cc(F)c(Cl)cc1O 62152890 169286630 /nfs/dbraw/zinc/28/66/30/169286630.db2.gz MYRPTNASDXYIQM-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 ADAARN Nc1cc(F)c(-n2ccnc2)c(F)c1 38040228 169286632 /nfs/dbraw/zinc/28/66/32/169286632.db2.gz CXNCAQRETIWXMZ-UHFFFAOYSA-N 0 0 195.172 1.733 50 0 in-vitro ADAARN Nc1cc(Cl)cc(F)n1 95768751 169286638 /nfs/dbraw/zinc/28/66/38/169286638.db2.gz ABFOUCNXULWALA-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Nc1cc(F)cc(F)c1F 2575075 169286660 /nfs/dbraw/zinc/28/66/60/169286660.db2.gz AMGDNQWQBWPRPR-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 in-vitro ADAARN Nc1cc(Cl)ncc1C=O 38540352 169286663 /nfs/dbraw/zinc/28/66/63/169286663.db2.gz CGMIFAMRODWNJB-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 in-vitro ADAARN Nc1cc(F)ccc1NC1CC1 20135459 169286672 /nfs/dbraw/zinc/28/66/72/169286672.db2.gz NBKJEUUZJYTVGW-UHFFFAOYSA-N 0 0 166.199 1.982 50 0 ADAARN Nc1cc(=O)c(Br)c[nH]1 71256971 169286759 /nfs/dbraw/zinc/28/67/59/169286759.db2.gz LPYIPSDRNLWBQE-UHFFFAOYSA-N 0 0 189.012 1.132 50 0 in-vitro ADAARN Nc1cc([C@@H]2CCCO2)no1 95348185 169286800 /nfs/dbraw/zinc/28/68/00/169286800.db2.gz JRFARASGGGSPBP-LURJTMIESA-N 0 0 154.169 1.108 50 0 in-vitro ADAARN Nc1cc(F)nc(F)c1F 34203641 169286862 /nfs/dbraw/zinc/28/68/62/169286862.db2.gz GPRFOLPUTPVEMU-UHFFFAOYSA-N 0 0 148.087 1.081 50 0 in-vitro ADAARN Nc1cc(N2CCOC2=O)ccc1F 20213198 169286939 /nfs/dbraw/zinc/28/69/39/169286939.db2.gz SHBBJNLITPWBKK-UHFFFAOYSA-N 0 0 196.181 1.365 50 0 ADAARN Nc1cc(N)c(F)cc1F 1598771 169286978 /nfs/dbraw/zinc/28/69/78/169286978.db2.gz NQFXBAQXHIUPHT-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 in-vitro ADAARN Nc1cc(O)ccc1Cl 404165 169286988 /nfs/dbraw/zinc/28/69/88/169286988.db2.gz FWUALUHYKLDYAN-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1cc(F)cnc1Cl 8698228 169287058 /nfs/dbraw/zinc/28/70/58/169287058.db2.gz MSCZFRUXABFTJN-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Nc1cc(O)ccc1Br 49588135 169287061 /nfs/dbraw/zinc/28/70/61/169287061.db2.gz JJNOHJJIVAVDLP-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1cc(N)c(Cl)cc1F 34475038 169287095 /nfs/dbraw/zinc/28/70/95/169287095.db2.gz GNEOZDVWXHHKPN-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 ADAARN Nc1cc(O)ccc1OC(F)(F)F 169800730 169287107 /nfs/dbraw/zinc/28/71/07/169287107.db2.gz ADWQTDAQRBCMOS-UHFFFAOYSA-N 0 0 193.124 1.873 50 0 ADAARN Nc1cc(NC(=O)C2CC2)ccc1F 20157447 169287112 /nfs/dbraw/zinc/28/71/12/169287112.db2.gz JTFREZHGTPDRGW-UHFFFAOYSA-N 0 0 194.209 1.756 50 0 ADAARN Nc1cc(O)cc(F)c1 44185330 169287117 /nfs/dbraw/zinc/28/71/17/169287117.db2.gz NMAMRLDELSMXON-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1cc(N)c2cc[nH]c2c1 14909838 169287181 /nfs/dbraw/zinc/28/71/81/169287181.db2.gz KJTGAVNOTINMKB-UHFFFAOYSA-N 0 0 147.181 1.332 50 0 ADAARN Nc1cc(O)cc(Br)c1 79048246 169287229 /nfs/dbraw/zinc/28/72/29/169287229.db2.gz MITPOGKUUPJAPC-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1cc(OC(F)(F)F)ccc1O 2386507 169287257 /nfs/dbraw/zinc/28/72/57/169287257.db2.gz DNYJUUSAYDJKAF-UHFFFAOYSA-N 0 0 193.124 1.873 50 0 ADAARN Nc1cc(O)ccc1-n1cccc1 52507793 169287306 /nfs/dbraw/zinc/28/73/06/169287306.db2.gz YNVNQLJBQDOBDK-UHFFFAOYSA-N 0 0 174.203 1.765 50 0 in-vitro ADAARN Nc1cc(F)cnc1Br 2546107 169287362 /nfs/dbraw/zinc/28/73/62/169287362.db2.gz QUZAKZBKMMUARE-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(O)cc(C(F)(F)F)c1 34288576 169287374 /nfs/dbraw/zinc/28/73/74/169287374.db2.gz ZXFYLYRXLSAJEU-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 ADAARN Nc1cc(OCc2ccccc2)n[nH]1 72319673 169287482 /nfs/dbraw/zinc/28/74/82/169287482.db2.gz DPMPAHAAODHNKV-UHFFFAOYSA-N 0 0 189.218 1.571 50 0 ADAARN Nc1cc(O)c(F)cc1F 168054 169287505 /nfs/dbraw/zinc/28/75/05/169287505.db2.gz CXADAFQCFSVRGN-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1cc(N)cc(C(F)(F)F)c1 283668 169287600 /nfs/dbraw/zinc/28/76/00/169287600.db2.gz KZSXRDLXTFEHJM-UHFFFAOYSA-N 0 0 176.141 1.870 50 0 in-vitro ADAARN Nc1cc(N)cc(Cl)c1 398782 169287646 /nfs/dbraw/zinc/28/76/46/169287646.db2.gz VZNUCJOYPXKLTA-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 in-vitro ADAARN Nc1cc(=O)c(Cl)c[nH]1 37594039 169287683 /nfs/dbraw/zinc/28/76/83/169287683.db2.gz FFQWATRBGHOQBG-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 in-vitro ADAARN Nc1cc(F)ncc1Br 71256011 169287686 /nfs/dbraw/zinc/28/76/86/169287686.db2.gz YJBDRFJYUOZSBX-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cc(O)c(F)c(F)c1 91306000 169287725 /nfs/dbraw/zinc/28/77/25/169287725.db2.gz RIBBSUNCKQXGQU-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 ADAARN Nc1cc(N)cc(Br)c1 16678125 169287793 /nfs/dbraw/zinc/28/77/93/169287793.db2.gz MCGDFFHOFXZDDV-UHFFFAOYSA-N 0 0 187.040 1.614 50 0 in-vitro ADAARN Nc1cc(O)ccc1F 11919363 169287846 /nfs/dbraw/zinc/28/78/46/169287846.db2.gz VJCSFNNTQGRAKH-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1cc(F)nc(F)c1Cl 71793130 169287848 /nfs/dbraw/zinc/28/78/48/169287848.db2.gz PQARVFBBRZLDTQ-UHFFFAOYSA-N 0 0 164.542 1.595 50 0 ADAARN Nc1cc([C@H]2CCCO2)no1 95348186 169287867 /nfs/dbraw/zinc/28/78/67/169287867.db2.gz JRFARASGGGSPBP-ZCFIWIBFSA-N 0 0 154.169 1.108 50 0 in-vitro ADAARN Nc1cc(Nc2ccccc2)[nH]n1 390268 169287884 /nfs/dbraw/zinc/28/78/84/169287884.db2.gz PCRSOCJHFZCVIR-UHFFFAOYSA-N 0 0 174.207 1.736 50 0 ADAARN Nc1cc(O)c(Cl)cc1F 167400 169288054 /nfs/dbraw/zinc/28/80/54/169288054.db2.gz AFZLCOLNTRPSIF-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 in-vitro ADAARN Nc1cc(O)cc(Cl)c1 84426406 169288101 /nfs/dbraw/zinc/28/81/01/169288101.db2.gz JOBPGDXYRPFRIV-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1cc(=O)n(-c2ccccc2)[nH]1 100003464 169288118 /nfs/dbraw/zinc/28/81/18/169288118.db2.gz NJOPPPORAZRGOC-UHFFFAOYSA-N 0 0 175.191 1.160 50 0 in-vitro ADAARN Nc1cc(N)n(C2CCCC2)n1 40927989 169288121 /nfs/dbraw/zinc/28/81/21/169288121.db2.gz YMISJZAFHSQRBJ-UHFFFAOYSA-N 0 0 166.228 1.163 50 0 ADAARN Nc1cc(N2CCCC2=O)ccc1F 21962330 169288132 /nfs/dbraw/zinc/28/81/32/169288132.db2.gz FKKHUKSEZMOSDB-UHFFFAOYSA-N 0 0 194.209 1.535 50 0 in-vitro ADAARN Nc1cc2cc(C(=O)[O-])ccc2cn1 91692362 169288350 /nfs/dbraw/zinc/28/83/50/169288350.db2.gz QFLMVHHJMPJLKY-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN Nc1cc2c(cc1O)CCC2 39285057 169288386 /nfs/dbraw/zinc/28/83/86/169288386.db2.gz HTLLODRBNFYRKI-UHFFFAOYSA-N 0 0 149.193 1.463 50 0 ADAARN Nc1cc2c[nH]nc2cc1F 35270073 169288388 /nfs/dbraw/zinc/28/83/88/169288388.db2.gz GQKYKPLGNBXERW-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1cc2cccnc2cn1 39117979 169288446 /nfs/dbraw/zinc/28/84/46/169288446.db2.gz LYSLEXZCMQGSBJ-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cc2c(cc1N)CCC2 39147469 169288455 /nfs/dbraw/zinc/28/84/55/169288455.db2.gz IQOUJLNQAHTBBG-UHFFFAOYSA-N 0 0 148.209 1.340 50 0 ADAARN Nc1cc2c(cc1F)NC(=O)CC2 35348145 169288485 /nfs/dbraw/zinc/28/84/85/169288485.db2.gz UGMNWHDIBDUYRC-UHFFFAOYSA-N 0 0 180.182 1.293 50 0 in-vitro ADAARN Nc1cc2c(cc1F)OC(F)(F)O2 15443437 169288487 /nfs/dbraw/zinc/28/84/87/169288487.db2.gz BDVTVWOEVYKSTM-UHFFFAOYSA-N 0 0 191.108 1.729 50 0 ADAARN Nc1cc2ccccc2oc1=O 57910 169288570 /nfs/dbraw/zinc/28/85/70/169288570.db2.gz QWZHDKGQKYEBKK-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 biogenic,in-vitro ADAARN Nc1cc2nc(Cl)[nH]c2cc1N 8715914 169288650 /nfs/dbraw/zinc/28/86/50/169288650.db2.gz IGTSAYDDYALRTM-UHFFFAOYSA-N 0 0 182.614 1.381 50 0 ADAARN Nc1cc2c(cc1Cl)OCCO2 4384435 169288651 /nfs/dbraw/zinc/28/86/51/169288651.db2.gz ILWFWTIQKGSLGF-UHFFFAOYSA-N 0 0 185.610 1.693 50 0 in-vitro ADAARN Nc1cc2c(cc1Cl)NC(=O)CO2 13536152 169288655 /nfs/dbraw/zinc/28/86/55/169288655.db2.gz RXHIJDUZDJCOAG-UHFFFAOYSA-N 0 0 198.609 1.253 50 0 in-vitro ADAARN Nc1cc2c(cc1Cl)NC(=O)C2 20283197 169288657 /nfs/dbraw/zinc/28/86/57/169288657.db2.gz BKQROGWWVNTWSH-UHFFFAOYSA-N 0 0 182.610 1.417 50 0 ADAARN Nc1cc2ccccc2[nH]1 2576352 169288658 /nfs/dbraw/zinc/28/86/58/169288658.db2.gz IHWDSEPNZDYMNF-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Nc1cc2[nH]ncc2cc1Cl 78221284 169288692 /nfs/dbraw/zinc/28/86/92/169288692.db2.gz UBSUVQXJCAJWPB-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1cc2c(cc1Cl)OCO2 4384236 169288697 /nfs/dbraw/zinc/28/86/97/169288697.db2.gz BGIZUCQONQQINR-UHFFFAOYSA-N 0 0 171.583 1.651 50 0 in-vitro ADAARN Nc1cc2c(c[nH+]1)CCCC2 14982163 169288721 /nfs/dbraw/zinc/28/87/21/169288721.db2.gz PQJSKRANCYSNLG-UHFFFAOYSA-N 0 0 148.209 1.543 50 0 in-vitro ADAARN Nc1cc2ccccc2cc1CO 38671591 169288849 /nfs/dbraw/zinc/28/88/49/169288849.db2.gz JISDTJXWUKAFFL-UHFFFAOYSA-N 0 0 173.215 1.914 50 0 in-vitro ADAARN Nc1cc2c(cc1F)CCC(=O)N2 20283281 169288911 /nfs/dbraw/zinc/28/89/11/169288911.db2.gz LOGRSEJIKKBLKN-UHFFFAOYSA-N 0 0 180.182 1.293 50 0 in-vitro ADAARN Nc1cc2ccccc2c(=O)[nH]1 12505869 169288940 /nfs/dbraw/zinc/28/89/40/169288940.db2.gz CVOZBLQWQILGIW-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1cc2[nH]ccc2cc1F 34436081 169288945 /nfs/dbraw/zinc/28/89/45/169288945.db2.gz OWUNYWQSRORGBQ-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 ADAARN Nc1cc2ccccc2nn1 5332249 169288967 /nfs/dbraw/zinc/28/89/67/169288967.db2.gz DKJAESIQEOLWNK-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cc2c(Cl)n[nH]c2cc1F 89197031 169288978 /nfs/dbraw/zinc/28/89/78/169288978.db2.gz KKDHJLHKZOYJOL-UHFFFAOYSA-N 0 0 185.589 1.938 50 0 ADAARN Nc1cc2cc[nH]c2cc1F 82408473 169288982 /nfs/dbraw/zinc/28/89/82/169288982.db2.gz FBBXYDUIEKWLKI-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 in-vitro ADAARN Nc1cc2c(cc1O)CCCC2 4050402 169289037 /nfs/dbraw/zinc/28/90/37/169289037.db2.gz PYACPVPEDYPRRB-UHFFFAOYSA-N 0 0 163.220 1.853 50 0 in-vitro ADAARN Nc1cc2cccc(C(=O)[O-])c2cn1 91692360 169289082 /nfs/dbraw/zinc/28/90/82/169289082.db2.gz YOQGUWRTXNZYPP-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN Nc1cc2c(cc1N)OC(F)(F)O2 2379126 169289125 /nfs/dbraw/zinc/28/91/25/169289125.db2.gz CIEFLILRAGWNHE-UHFFFAOYSA-N 0 0 188.133 1.173 50 0 in-vitro ADAARN Nc1cc2c(F)cccc2cn1 91692366 169289188 /nfs/dbraw/zinc/28/91/88/169289188.db2.gz GGVILZNUGKTWQO-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cc2c(cc1N)OCCCO2 7991073 169289286 /nfs/dbraw/zinc/28/92/86/169289286.db2.gz ZMBKYNMKAVVHDM-UHFFFAOYSA-N 0 0 180.207 1.012 50 0 in-vitro ADAARN Nc1cc2c3c(c1)CCN3C(=O)CC2 36657795 169289300 /nfs/dbraw/zinc/28/93/00/169289300.db2.gz JEAUIBSPZKQDTJ-UHFFFAOYSA-N 0 0 188.230 1.104 50 0 ADAARN Nc1cc2nsnc2cc1Cl 148540258 169289328 /nfs/dbraw/zinc/28/93/28/169289328.db2.gz CCGIAUJBFGRFHE-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 in-vitro ADAARN Nc1cc2c[nH]nc2cc1Cl 14985638 169289358 /nfs/dbraw/zinc/28/93/58/169289358.db2.gz ZUCDYBREEPULBI-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cc2[nH]cnc2cc1F 75539057 169289366 /nfs/dbraw/zinc/28/93/66/169289366.db2.gz FZWJKFDFGQTTOK-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 ADAARN Nc1ccc(-c2ccccc2F)nn1 44118171 169289544 /nfs/dbraw/zinc/28/95/44/169289544.db2.gz NAYQZMXUKPITAD-UHFFFAOYSA-N 0 0 189.193 1.865 50 0 in-vitro ADAARN Nc1ccc(-c2nnco2)cc1 19806645 169289580 /nfs/dbraw/zinc/28/95/80/169289580.db2.gz WKERLKMCAVNWGD-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccc(-c2cnns2)cc1 82398287 169289583 /nfs/dbraw/zinc/28/95/83/169289583.db2.gz VJUKMTLBSFMMRH-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 ADAARN Nc1ccc(-c2nnco2)c(F)c1 43575210 169289597 /nfs/dbraw/zinc/28/95/97/169289597.db2.gz SARQNTOPRMEPMW-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1cc[n+]([O-])c2ccccc12 26506424 169289600 /nfs/dbraw/zinc/28/96/00/169289600.db2.gz BMBIQQNBRNAMLS-UHFFFAOYSA-N 0 0 160.176 1.055 50 0 ADAARN Nc1ccc(-c2ccon2)cc1 39113063 169289607 /nfs/dbraw/zinc/28/96/07/169289607.db2.gz NNSATYYVVBPNRH-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1ccc(-c2ccccn2)cn1 44121120 169289629 /nfs/dbraw/zinc/28/96/29/169289629.db2.gz ALOXOGJUTFNBTA-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc(=S)[nH]c1 14982086 169289675 /nfs/dbraw/zinc/28/96/75/169289675.db2.gz IRWJNUZWLWRDON-UHFFFAOYSA-N 0 0 126.184 1.326 50 0 in-vitro ADAARN Nc1ccc(-c2cncnc2)cn1 22200625 169289727 /nfs/dbraw/zinc/28/97/27/169289727.db2.gz LQUXUXHZLUYFAX-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1ccc(-c2c[nH]cn2)cc1 6550129 169289790 /nfs/dbraw/zinc/28/97/90/169289790.db2.gz CENKJXADYBDCLM-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc(Br)c(F)n1 71256953 169289793 /nfs/dbraw/zinc/28/97/93/169289793.db2.gz SJXWFNBZBXZDCL-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1ccc(Br)nc1 1427060 169289799 /nfs/dbraw/zinc/28/97/99/169289799.db2.gz XTHKRYHULUJQHN-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1ccc(-c2ncc[nH]2)cc1 36379922 169289802 /nfs/dbraw/zinc/28/98/02/169289802.db2.gz GSBDHQDPAGRRJE-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc(-n2ccnc2)c(F)c1 12395401 169289806 /nfs/dbraw/zinc/28/98/06/169289806.db2.gz FWEVZRRTTOEITN-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1ccc(-c2ccc[nH]c2=O)cc1 74938349 169289863 /nfs/dbraw/zinc/28/98/63/169289863.db2.gz KSCAQADHMMVACL-UHFFFAOYSA-N 0 0 186.214 1.624 50 0 ADAARN Nc1ccc(Br)c(O)c1 19872881 169289866 /nfs/dbraw/zinc/28/98/66/169289866.db2.gz UTWKTHGCIITRAB-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1ccc(Br)cc1O 20357555 169289894 /nfs/dbraw/zinc/28/98/94/169289894.db2.gz DRQWUAAWZFIVTF-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1ccc(-n2cccn2)c(F)c1 12397679 169289906 /nfs/dbraw/zinc/28/99/06/169289906.db2.gz KKRXVEUMRXSOJV-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1ccc(-c2ccc(=O)[nH]n2)cc1 8703291 169289910 /nfs/dbraw/zinc/28/99/10/169289910.db2.gz GOAZSGLSVJVOLX-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 in-vitro ADAARN Nc1ccc(Br)nc1F 72190684 169289913 /nfs/dbraw/zinc/28/99/13/169289913.db2.gz QYJIKULJTMICLA-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 ADAARN Nc1ccc(-c2cnco2)cc1 143275 169289977 /nfs/dbraw/zinc/28/99/77/169289977.db2.gz SLJBMRSOKUTXDF-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ccc(-c2csnn2)cc1 106274 169289990 /nfs/dbraw/zinc/28/99/90/169289990.db2.gz QDRVSMARQRMSOU-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1ccc(-c2ncon2)cc1 20082924 169290002 /nfs/dbraw/zinc/29/00/02/169290002.db2.gz KGUZRMOXECFUGA-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccc(-c2ccncc2)cc1N 34179905 169290028 /nfs/dbraw/zinc/29/00/28/169290028.db2.gz BOZAGTUANUIVTL-UHFFFAOYSA-N 0 0 185.230 1.913 50 0 in-vitro ADAARN Nc1ccc(-c2cc[nH]n2)cc1 4293775 169290045 /nfs/dbraw/zinc/29/00/45/169290045.db2.gz WGZDTRWVJYXEFO-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc(-c2ncno2)cc1 40454016 169290052 /nfs/dbraw/zinc/29/00/52/169290052.db2.gz LKIGQRFSSGGKQW-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccc(Br)cc1N 158488 169290055 /nfs/dbraw/zinc/29/00/55/169290055.db2.gz WIHHVKUARKTSBU-UHFFFAOYSA-N 0 0 187.040 1.614 50 0 ADAARN Nc1ccc(-c2ccccn2)nc1 44121776 169290061 /nfs/dbraw/zinc/29/00/61/169290061.db2.gz LRBYBVNTZSPBNA-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccc(-c2ccccc2)nn1 6666895 169290081 /nfs/dbraw/zinc/29/00/81/169290081.db2.gz YTDZFWNQRRMELI-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc(-c2cn[nH]c2)cc1 33428255 169290131 /nfs/dbraw/zinc/29/01/31/169290131.db2.gz NIIAGRDJQKKSKU-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc(-c2nc[nH]n2)cc1 4384350 169290138 /nfs/dbraw/zinc/29/01/38/169290138.db2.gz KTEQHOVTBRZQPC-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1ccc(-c2ccc(N)cn2)nc1 34278456 169290169 /nfs/dbraw/zinc/29/01/69/169290169.db2.gz QEIRCDAYPQFYBI-UHFFFAOYSA-N 0 0 186.218 1.308 50 0 ADAARN Nc1ccc(-n2cc(Cl)cn2)nc1 12397749 169290178 /nfs/dbraw/zinc/29/01/78/169290178.db2.gz QGRNBBMYIYYTPB-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 ADAARN Nc1ccc(Br)c(N)c1 1715490 169290236 /nfs/dbraw/zinc/29/02/36/169290236.db2.gz HQDCQNCMUSAKQU-UHFFFAOYSA-N 0 0 187.040 1.614 50 0 ADAARN Nc1ccc(-c2cccnc2)cn1 44121128 169290298 /nfs/dbraw/zinc/29/02/98/169290298.db2.gz CYPQOKFUBWWAET-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccc(-c2cc(=O)[nH][nH]2)cc1 19089389 169290306 /nfs/dbraw/zinc/29/03/06/169290306.db2.gz CCALUSHDADKUJA-UHFFFAOYSA-N 0 0 175.191 1.365 50 0 in-vitro ADAARN Nc1ccc(-c2cncnc2)cc1 16947447 169290309 /nfs/dbraw/zinc/29/03/09/169290309.db2.gz KLGWYEGXYIHINP-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc(-c2nncs2)cc1 107125862 169290311 /nfs/dbraw/zinc/29/03/11/169290311.db2.gz DNCAXUAPNVLRDT-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1ccc(-c2ncccn2)cc1 12370551 169290312 /nfs/dbraw/zinc/29/03/12/169290312.db2.gz RUVNVJCKWOOLOH-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc(-c2cc(N)n[nH]2)cc1 98045472 169290313 /nfs/dbraw/zinc/29/03/13/169290313.db2.gz YWRDVUFISVOFHY-UHFFFAOYSA-N 0 0 174.207 1.241 50 0 in-vitro ADAARN Nc1ccc(-c2ncco2)cc1 35635896 169290326 /nfs/dbraw/zinc/29/03/26/169290326.db2.gz SLLOVNWUCAZDJC-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ccc(C(=O)C2CC2)cc1 32006011 169290333 /nfs/dbraw/zinc/29/03/33/169290333.db2.gz HQUVJEFKHBNWDN-UHFFFAOYSA-N 0 0 161.204 1.862 50 0 in-vitro ADAARN Nc1ccc(-c2cc(CO)on2)cc1 82048563 169290337 /nfs/dbraw/zinc/29/03/37/169290337.db2.gz VNXXPOJYMSSBIO-UHFFFAOYSA-N 0 0 190.202 1.416 50 0 in-vitro ADAARN Nc1ccc(-n2cncn2)c(Cl)c1 2538764 169290379 /nfs/dbraw/zinc/29/03/79/169290379.db2.gz XLIDBVWTOBPAOU-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 in-vitro ADAARN Nc1ccc(-c2ccno2)cc1 2538906 169290389 /nfs/dbraw/zinc/29/03/89/169290389.db2.gz IDTUTYMFRUNOBW-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1ccc(Br)nc1N 38540940 169290405 /nfs/dbraw/zinc/29/04/05/169290405.db2.gz LWXOPWFJTFAZRO-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1ccc(Br)c(N)n1 19862891 169290411 /nfs/dbraw/zinc/29/04/11/169290411.db2.gz JCJSQTQQPDJROR-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1ccc(-c2ccncc2)nc1 44121789 169290477 /nfs/dbraw/zinc/29/04/77/169290477.db2.gz BISAYVZXCGRCSZ-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccc(-c2csc(N)n2)cc1 435898 169290512 /nfs/dbraw/zinc/29/05/12/169290512.db2.gz VCALEXDZEAGCPD-UHFFFAOYSA-N 0 0 191.259 1.975 50 0 in-vitro ADAARN Nc1ccc(-c2nc[nH]n2)cc1F 63010081 169290571 /nfs/dbraw/zinc/29/05/71/169290571.db2.gz XKPLXWZQTIEWOE-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 ADAARN Nc1ccc(-c2cnccn2)cn1 69048737 169290630 /nfs/dbraw/zinc/29/06/30/169290630.db2.gz WPVJRIXHIPRLSM-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1ccc(Br)cn1 19143844 169290658 /nfs/dbraw/zinc/29/06/58/169290658.db2.gz WGOLHUGPTDEKCF-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1ccc(C2CC2)cn1 18854771 169290814 /nfs/dbraw/zinc/29/08/14/169290814.db2.gz BBYIRRCVJZYNIH-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 in-vitro ADAARN Nc1ccc(C(F)F)nc1 85224742 169290908 /nfs/dbraw/zinc/29/09/08/169290908.db2.gz CHLQZHZHFXWMOV-UHFFFAOYSA-N 0 0 144.124 1.601 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)nc1C=O 95761019 169291004 /nfs/dbraw/zinc/29/10/04/169291004.db2.gz VCYZKGOEBIFFNU-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1ccc(C=O)nc1Cl 34452781 169291158 /nfs/dbraw/zinc/29/11/58/169291158.db2.gz XJCUWAWLZNPTMD-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 ADAARN Nc1ccc(C(F)(F)F)nc1 154421 169291185 /nfs/dbraw/zinc/29/11/85/169291185.db2.gz IBOZOWZSXZNIHI-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)[nH]c1=S 47218639 169291269 /nfs/dbraw/zinc/29/12/69/169291269.db2.gz PKRNKQYGFDXICT-UHFFFAOYSA-N 0 0 194.181 1.971 50 0 ADAARN Nc1ccc(C=O)c(Cl)c1 25560396 169291301 /nfs/dbraw/zinc/29/13/01/169291301.db2.gz PFZVIGWKAMJZJN-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)cc1CO 59796810 169291308 /nfs/dbraw/zinc/29/13/08/169291308.db2.gz GXZAQGCLEZPQKH-UHFFFAOYSA-N 0 0 191.152 1.780 50 0 ADAARN Nc1ccc(C=O)cc1Cl 39476601 169291321 /nfs/dbraw/zinc/29/13/21/169291321.db2.gz FNTUAAGLCQIYTB-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)c(N)c1 2243181 169291345 /nfs/dbraw/zinc/29/13/45/169291345.db2.gz ZCTYGKMXWWDBCB-UHFFFAOYSA-N 0 0 176.141 1.870 50 0 ADAARN Nc1ccc(C(F)F)cn1 60107121 169291386 /nfs/dbraw/zinc/29/13/86/169291386.db2.gz PFLFYOYMXCRVSS-UHFFFAOYSA-N 0 0 144.124 1.601 50 0 ADAARN Nc1ccc(C(F)(F)F)nn1 40546634 169291458 /nfs/dbraw/zinc/29/14/58/169291458.db2.gz WPZXOYUWWTZHFO-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1ccc(C2CC2)nc1 18855096 169291479 /nfs/dbraw/zinc/29/14/79/169291479.db2.gz UHKKTHBJHSUSEZ-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 ADAARN Nc1ccc(C2CCC2)nc1 44121421 169291488 /nfs/dbraw/zinc/29/14/88/169291488.db2.gz BQZVHSVDJFVPAT-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1ccc(C(=O)NC2CC2)cc1 2007716 169291492 /nfs/dbraw/zinc/29/14/92/169291492.db2.gz TZPIKGCQLFRHGR-UHFFFAOYSA-N 0 0 176.219 1.161 50 0 in-vitro ADAARN Nc1ccc(C2CCC2)cn1 44120570 169291526 /nfs/dbraw/zinc/29/15/26/169291526.db2.gz IUNVSEPZPPQXNZ-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1ccc(C(=O)c2ccncc2)cc1 56365 169291563 /nfs/dbraw/zinc/29/15/63/169291563.db2.gz FFVZARAUVKUVRN-UHFFFAOYSA-N 0 0 198.225 1.895 50 0 ADAARN Nc1ccc(C(F)(F)F)cc1O 16159595 169291585 /nfs/dbraw/zinc/29/15/85/169291585.db2.gz ILZRAAUVZAXXKZ-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 ADAARN Nc1ccc(C(F)(F)F)cc1N 92915 169291594 /nfs/dbraw/zinc/29/15/94/169291594.db2.gz RQWJHUJJBYMJMN-UHFFFAOYSA-N 0 0 176.141 1.870 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)nc1CO 199711088 169291602 /nfs/dbraw/zinc/29/16/02/169291602.db2.gz CCZHVYZYAYYZBN-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN Nc1ccc(C2(CO)CC2)cc1 71478611 169291604 /nfs/dbraw/zinc/29/16/04/169291604.db2.gz GKJDRRCZPHCTJA-UHFFFAOYSA-N 0 0 163.220 1.293 50 0 ADAARN Nc1ccc(C2OCCCO2)cc1 20357560 169291714 /nfs/dbraw/zinc/29/17/14/169291714.db2.gz SIVCKPXDMYGYDE-UHFFFAOYSA-N 0 0 179.219 1.704 50 0 ADAARN Nc1ccc(CO)c(Cl)c1 22199861 169291730 /nfs/dbraw/zinc/29/17/30/169291730.db2.gz BCHGDLUQXWGCFO-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1ccc(C2COC2)cc1 96024091 169291738 /nfs/dbraw/zinc/29/17/38/169291738.db2.gz FPKSWQFAXUXUJX-UHFFFAOYSA-N 0 0 149.193 1.383 50 0 ADAARN Nc1ccc(C(=O)N2CCCC2)cc1 128107 169291755 /nfs/dbraw/zinc/29/17/55/169291755.db2.gz WDNQOCWBZBGFHU-UHFFFAOYSA-N 0 0 190.246 1.505 50 0 in-vitro ADAARN Nc1ccc(CO)cc1Cl 34165574 169291770 /nfs/dbraw/zinc/29/17/70/169291770.db2.gz NRPUTLUQRQJJKJ-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 ADAARN Nc1ccc(C2OCCO2)cc1 20357561 169291776 /nfs/dbraw/zinc/29/17/76/169291776.db2.gz AGTSXXZWXWHAKH-UHFFFAOYSA-N 0 0 165.192 1.314 50 0 ADAARN Nc1ccc(C(F)(F)F)nc1N 26461755 169291786 /nfs/dbraw/zinc/29/17/86/169291786.db2.gz MUAUJMRIVQEHHZ-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 ADAARN Nc1ccc(C(F)(F)F)cn1 19735095 169291790 /nfs/dbraw/zinc/29/17/90/169291790.db2.gz RSGVKIIEIXOMPY-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1ccc(C(F)(F)F)c(O)c1 34768525 169291808 /nfs/dbraw/zinc/29/18/08/169291808.db2.gz LNRBJHMNHMESFO-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 in-vitro ADAARN Nc1ccc(C2=NCCO2)cc1 1610461 169291854 /nfs/dbraw/zinc/29/18/54/169291854.db2.gz JUTGVXOSFVZIQA-UHFFFAOYSA-N 0 0 162.192 1.046 50 0 ADAARN Nc1ccc(C=O)c(Cl)c1F 95835423 169291918 /nfs/dbraw/zinc/29/19/18/169291918.db2.gz KRBYVFWVUDTYHR-UHFFFAOYSA-N 0 0 173.574 1.874 50 0 in-vitro ADAARN Nc1ccc(C=O)cc1 1677280 169291920 /nfs/dbraw/zinc/29/19/20/169291920.db2.gz VATYWCRQDJIRAI-UHFFFAOYSA-N 0 0 121.139 1.081 50 0 in-vitro ADAARN Nc1ccc(CO)cc1C(F)(F)F 95932034 169291945 /nfs/dbraw/zinc/29/19/45/169291945.db2.gz LCUQUDVBZZCGNQ-UHFFFAOYSA-N 0 0 191.152 1.780 50 0 ADAARN Nc1ccc(F)cc1 13613 169292120 /nfs/dbraw/zinc/29/21/20/169292120.db2.gz KRZCOLNOCZKSDF-UHFFFAOYSA-N 0 0 111.119 1.408 50 0 in-vitro ADAARN Nc1ccc(N)c(Br)c1 1438949 169292161 /nfs/dbraw/zinc/29/21/61/169292161.db2.gz NGULVTOQNLILMZ-UHFFFAOYSA-N 0 0 187.040 1.614 50 0 in-vitro ADAARN Nc1ccc(Cl)c(CO)c1 2548298 169292162 /nfs/dbraw/zinc/29/21/62/169292162.db2.gz LURSRRLUCSSCHJ-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1ccc(N)c(Cl)c1 388453 169292166 /nfs/dbraw/zinc/29/21/66/169292166.db2.gz MGLZGLAFFOMWPB-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 in-vitro ADAARN Nc1ccc(OC(F)(F)F)cc1O 78019107 169292201 /nfs/dbraw/zinc/29/22/01/169292201.db2.gz XYAPVSVTNAIPQE-UHFFFAOYSA-N 0 0 193.124 1.873 50 0 in-vitro ADAARN Nc1ccc(OC(F)(F)F)cc1N 2243191 169292204 /nfs/dbraw/zinc/29/22/04/169292204.db2.gz PIOKGAUSPFWRMD-UHFFFAOYSA-N 0 0 192.140 1.750 50 0 in-vitro ADAARN Nc1ccc(S(=O)(=O)C2CC2)cc1 32009534 169292216 /nfs/dbraw/zinc/29/22/16/169292216.db2.gz JRPZKEUELSTMFP-UHFFFAOYSA-N 0 0 197.259 1.205 50 0 in-vitro ADAARN Nc1ccc(OCC2CCC2)nc1 67801417 169292250 /nfs/dbraw/zinc/29/22/50/169292250.db2.gz LMNFEQSOTVYHKT-UHFFFAOYSA-N 0 0 178.235 1.843 50 0 ADAARN Nc1ccc(O)cc1OC(F)(F)F 96300698 169292295 /nfs/dbraw/zinc/29/22/95/169292295.db2.gz AQLKYQSRRVETTR-UHFFFAOYSA-N 0 0 193.124 1.873 50 0 in-vitro ADAARN Nc1ccc(Oc2cccnc2)nc1 92655 169292323 /nfs/dbraw/zinc/29/23/23/169292323.db2.gz YGWSGSCQMYIFRQ-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 in-vitro ADAARN Nc1ccc(O)c(Br)c1 14628846 169292428 /nfs/dbraw/zinc/29/24/28/169292428.db2.gz CBQJZWGBFZAUEV-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1ccc(OC2COC2)c(F)c1 71791904 169292496 /nfs/dbraw/zinc/29/24/96/169292496.db2.gz WFTYADRJDUCEKC-UHFFFAOYSA-N 0 0 183.182 1.186 50 0 ADAARN Nc1ccc(OC(F)(F)F)cn1 85210591 169292507 /nfs/dbraw/zinc/29/25/07/169292507.db2.gz HCYQWUCBICRJGO-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 in-vitro ADAARN Nc1ccc(O)c(F)c1 2567358 169292516 /nfs/dbraw/zinc/29/25/16/169292516.db2.gz MXJQJURZHQZLNN-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1ccc(OCC(F)F)nc1 12399112 169292520 /nfs/dbraw/zinc/29/25/20/169292520.db2.gz OROOGGBQCSJKMF-UHFFFAOYSA-N 0 0 174.150 1.308 50 0 ADAARN Nc1ccc(O)c2ncccc12 120515 169292568 /nfs/dbraw/zinc/29/25/68/169292568.db2.gz YDEUKNRKEYICTH-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 in-vivo ADAARN Nc1ccc(O)c(C(F)(F)F)c1 32914726 169292608 /nfs/dbraw/zinc/29/26/08/169292608.db2.gz OHNDAXCVWUKVHF-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 in-vitro ADAARN Nc1ccc(OCC2CC2)nc1 19870496 169292700 /nfs/dbraw/zinc/29/27/00/169292700.db2.gz BDBYTASCDFAYIF-UHFFFAOYSA-N 0 0 164.208 1.453 50 0 ADAARN Nc1ccc(O)cc1C(F)(F)F 11919398 169292731 /nfs/dbraw/zinc/29/27/31/169292731.db2.gz VORRYOXJWMUREO-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 in-vitro ADAARN Nc1ccc(Oc2ccncc2)nc1 40542905 169292749 /nfs/dbraw/zinc/29/27/49/169292749.db2.gz BCXCHLDUVLWRAB-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1ccc(OC(F)(F)F)nc1 40448829 169292754 /nfs/dbraw/zinc/29/27/54/169292754.db2.gz HYBWXJYCVPLEPI-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 in-vitro ADAARN Nc1ccc(OC2CCOCC2)nc1 40447830 169292829 /nfs/dbraw/zinc/29/28/29/169292829.db2.gz MZUAJFYPTQYCAB-UHFFFAOYSA-N 0 0 194.234 1.222 50 0 ADAARN Nc1ccc(N2CCSC2=O)nc1 43827968 169292831 /nfs/dbraw/zinc/29/28/31/169292831.db2.gz ZSGQEWGUPSUNGF-UHFFFAOYSA-N 0 0 195.247 1.337 50 0 ADAARN Nc1ccc(O)c(Cl)c1 396100 169292879 /nfs/dbraw/zinc/29/28/79/169292879.db2.gz ZYZQSCWSPFLAFM-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 ADAARN Nc1ccc(OC(F)(F)F)c(N)c1 2540435 169292893 /nfs/dbraw/zinc/29/28/93/169292893.db2.gz BAFWFBOAYMQWHR-UHFFFAOYSA-N 0 0 192.140 1.750 50 0 in-vitro ADAARN Nc1ccc(N2CCCC2=O)c(F)c1 43474304 169292896 /nfs/dbraw/zinc/29/28/96/169292896.db2.gz MEBCVJIICUSZKK-UHFFFAOYSA-N 0 0 194.209 1.535 50 0 in-vitro ADAARN Nc1ccc(NC2CC2)nc1 19621239 169292902 /nfs/dbraw/zinc/29/29/02/169292902.db2.gz LZSIWOWWMLUCDW-UHFFFAOYSA-N 0 0 149.197 1.238 50 0 ADAARN Nc1ccc(OCC(F)F)cc1N 169800718 169292927 /nfs/dbraw/zinc/29/29/27/169292927.db2.gz KCBPPZKPKCEDTI-UHFFFAOYSA-N 0 0 188.177 1.495 50 0 ADAARN Nc1ccc(NC2CCC2)nc1 52207443 169292999 /nfs/dbraw/zinc/29/29/99/169292999.db2.gz SLRVQMVZTWQXCM-UHFFFAOYSA-N 0 0 163.224 1.628 50 0 ADAARN Nc1ccc(O)c(Cl)c1F 19615464 169293001 /nfs/dbraw/zinc/29/30/01/169293001.db2.gz FEIRBFCWDDTCEQ-UHFFFAOYSA-N 0 0 161.563 1.767 50 0 in-vitro ADAARN Nc1ccc(O)cc1F 2555149 169293008 /nfs/dbraw/zinc/29/30/08/169293008.db2.gz MNPLTKHJEAFOCA-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1ccc(N2CCCC2)cn1 12899510 169293071 /nfs/dbraw/zinc/29/30/71/169293071.db2.gz JPBRHMIVZVUWCZ-UHFFFAOYSA-N 0 0 163.224 1.264 50 0 in-vitro ADAARN Nc1ccc(NC(=O)C2CCC2)cn1 61680488 169293144 /nfs/dbraw/zinc/29/31/44/169293144.db2.gz HHBZKZJJYFMQJD-UHFFFAOYSA-N 0 0 191.234 1.402 50 0 ADAARN Nc1ccc(NC(=O)C2CC2)nc1 13564033 169293221 /nfs/dbraw/zinc/29/32/21/169293221.db2.gz BVMZQTANRUNAPN-UHFFFAOYSA-N 0 0 177.207 1.012 50 0 in-vitro ADAARN Nc1ccc(N2CCCC2)nc1 18217800 169293225 /nfs/dbraw/zinc/29/32/25/169293225.db2.gz PURAXXHYQSQHAA-UHFFFAOYSA-N 0 0 163.224 1.264 50 0 in-vitro ADAARN Nc1ccc(OC(F)F)cn1 71602836 169293238 /nfs/dbraw/zinc/29/32/38/169293238.db2.gz QEHHJHZTKDEXIC-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 in-vitro ADAARN Nc1ccc(O)c2c1CCCC2 39286343 169293261 /nfs/dbraw/zinc/29/32/61/169293261.db2.gz OKGJUCMRAGHHTB-UHFFFAOYSA-N 0 0 163.220 1.853 50 0 ADAARN Nc1ccc(O)cc1Cl 395500 169293282 /nfs/dbraw/zinc/29/32/82/169293282.db2.gz PNLPXABQLXSICH-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1ccc(OCC(F)(F)F)nc1 78352 169293289 /nfs/dbraw/zinc/29/32/89/169293289.db2.gz OJCXGRPKFISGAZ-UHFFFAOYSA-N 0 0 192.140 1.605 50 0 in-vitro ADAARN Nc1ccc(OC2CCCC2)nc1 19754099 169293305 /nfs/dbraw/zinc/29/33/05/169293305.db2.gz WMSWCWLWVISCKC-UHFFFAOYSA-N 0 0 178.235 1.985 50 0 in-vitro ADAARN Nc1ccc(O)cc1Br 19872883 169293317 /nfs/dbraw/zinc/29/33/17/169293317.db2.gz JIRZAMLWKLMYLD-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1ccc(O)c(F)c1F 2243354 169293354 /nfs/dbraw/zinc/29/33/54/169293354.db2.gz LYFMJLYBTMEYDV-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 in-vitro ADAARN Nc1ccc(OC(F)F)nc1 39089462 169293361 /nfs/dbraw/zinc/29/33/61/169293361.db2.gz LZPYGFBASUNYEY-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 in-vitro ADAARN Nc1ccc(SCCCO)cc1 37181672 169293511 /nfs/dbraw/zinc/29/35/11/169293511.db2.gz SKMRHSCBMAJRJC-UHFFFAOYSA-N 0 0 183.276 1.743 50 0 in-vitro ADAARN Nc1ccc(Sc2nc[nH]n2)cc1 19845532 169293582 /nfs/dbraw/zinc/29/35/82/169293582.db2.gz JPVXZIFKJVAXJU-UHFFFAOYSA-N 0 0 192.247 1.538 50 0 in-vitro ADAARN Nc1ccc([C@H]2CCOC2)cc1 72193148 169293631 /nfs/dbraw/zinc/29/36/31/169293631.db2.gz RJTIOFHVFUMIAD-VIFPVBQESA-N 0 0 163.220 1.773 50 0 in-vitro ADAARN Nc1ccc([C@@H]2CCOC2)cc1 72193147 169293652 /nfs/dbraw/zinc/29/36/52/169293652.db2.gz RJTIOFHVFUMIAD-SECBINFHSA-N 0 0 163.220 1.773 50 0 in-vitro ADAARN Nc1ccc([C@@H]2CCC(=O)N2)cc1 238590184 169293711 /nfs/dbraw/zinc/29/37/11/169293711.db2.gz AHNRHYLMLVGCOC-VIFPVBQESA-N 0 0 176.219 1.220 50 0 in-vitro ADAARN Nc1ccc([C@@H]2CCC(=O)NC2)cc1 82883163 169293803 /nfs/dbraw/zinc/29/38/03/169293803.db2.gz GJEHKOSYLPKOCF-SECBINFHSA-N 0 0 190.246 1.262 50 0 ADAARN Nc1ccc([S@@](=O)C(F)F)cc1 13014944 169293987 /nfs/dbraw/zinc/29/39/87/169293987.db2.gz UZTPYPWZQDZXCR-LBPRGKRZSA-N 0 0 191.202 1.599 50 0 in-vitro ADAARN Nc1ccc([C@@H](O)C(F)(F)F)cc1 39257983 169293999 /nfs/dbraw/zinc/29/39/99/169293999.db2.gz MXJOUBNXCFLFBS-SSDOTTSWSA-N 0 0 191.152 1.865 50 0 ADAARN Nc1ccc([C@H]2CCC(=O)NC2)cc1 82883164 169294005 /nfs/dbraw/zinc/29/40/05/169294005.db2.gz GJEHKOSYLPKOCF-VIFPVBQESA-N 0 0 190.246 1.262 50 0 ADAARN Nc1ccc([S@](=O)C(F)F)cc1 13014946 169294025 /nfs/dbraw/zinc/29/40/25/169294025.db2.gz UZTPYPWZQDZXCR-GFCCVEGCSA-N 0 0 191.202 1.599 50 0 in-vitro ADAARN Nc1ccc(SC(F)F)nc1 37191671 169294083 /nfs/dbraw/zinc/29/40/83/169294083.db2.gz IDGBCHSXGJJLAE-UHFFFAOYSA-N 0 0 176.191 1.979 50 0 in-vitro ADAARN Nc1ccc([C@H](O)C(F)(F)F)cc1 39257982 169294105 /nfs/dbraw/zinc/29/41/05/169294105.db2.gz MXJOUBNXCFLFBS-ZETCQYMHSA-N 0 0 191.152 1.865 50 0 ADAARN Nc1ccc([C@@H]2COCCO2)cc1 71477753 169294111 /nfs/dbraw/zinc/29/41/11/169294111.db2.gz VKPMFLSCUUTSDR-JTQLQIEISA-N 0 0 179.219 1.357 50 0 ADAARN Nc1ccc([C@@H](N)C(F)(F)F)cc1 66055278 169294116 /nfs/dbraw/zinc/29/41/16/169294116.db2.gz OBHDPXUAHBSVPI-SSDOTTSWSA-N 0 0 190.168 1.831 50 0 ADAARN Nc1ccc([C@H]2CCC(=O)N2)cc1 238596953 169294123 /nfs/dbraw/zinc/29/41/23/169294123.db2.gz AHNRHYLMLVGCOC-SECBINFHSA-N 0 0 176.219 1.220 50 0 in-vitro ADAARN Nc1ccc([C@H](N)C(F)(F)F)cc1 66055277 169294133 /nfs/dbraw/zinc/29/41/33/169294133.db2.gz OBHDPXUAHBSVPI-ZETCQYMHSA-N 0 0 190.168 1.831 50 0 ADAARN Nc1ccc([C@H]2COCCO2)cc1 71477755 169294139 /nfs/dbraw/zinc/29/41/39/169294139.db2.gz VKPMFLSCUUTSDR-SNVBAGLBSA-N 0 0 179.219 1.357 50 0 ADAARN Nc1ccc2cn[nH]c2c1 4353646 169294249 /nfs/dbraw/zinc/29/42/49/169294249.db2.gz KEJFADGISRFLFO-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 investigational ADAARN Nc1ccc2c(c1)NC(=O)CS2 54573 169294255 /nfs/dbraw/zinc/29/42/55/169294255.db2.gz OTAZYXUGSKFPHN-UHFFFAOYSA-N 0 0 180.232 1.313 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCCO2 37974018 169294265 /nfs/dbraw/zinc/29/42/65/169294265.db2.gz GYELWTXNPXFOGQ-UHFFFAOYSA-N 0 0 149.193 1.594 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCC(=O)CC2 39111389 169294292 /nfs/dbraw/zinc/29/42/92/169294292.db2.gz SDASAWDIGOBXEM-UHFFFAOYSA-N 0 0 175.231 1.717 50 0 ADAARN Nc1ccc2c(n1)N=C1C=CC=C[C@H]12 100456322 169294295 /nfs/dbraw/zinc/29/42/95/169294295.db2.gz PDOGMEOTHUKLHD-ZETCQYMHSA-N 0 0 183.214 1.960 50 0 in-vitro ADAARN Nc1ccc2c(c1)CC2 22013192 169294300 /nfs/dbraw/zinc/29/43/00/169294300.db2.gz JTXHBTQCQCFUQW-UHFFFAOYSA-N 0 0 119.167 1.367 50 0 in-vitro ADAARN Nc1ccc2c(n1)CCCC2=O 20272687 169294303 /nfs/dbraw/zinc/29/43/03/169294303.db2.gz WUQXXARAGPQAMW-UHFFFAOYSA-N 0 0 162.192 1.183 50 0 ADAARN Nc1ccc2c(c1)NCCC2 19726659 169294319 /nfs/dbraw/zinc/29/43/19/169294319.db2.gz MAPBYCTYIMFIBU-UHFFFAOYSA-N 0 0 148.209 1.627 50 0 in-vitro ADAARN Nc1ccc2c(c1)N1CCN=C1S2 66032 169294321 /nfs/dbraw/zinc/29/43/21/169294321.db2.gz HJCGGAYYNMECPO-UHFFFAOYSA-N 0 0 191.259 1.551 50 0 in-vitro ADAARN Nc1ccc2c(c1)N=NC2 59268789 169294323 /nfs/dbraw/zinc/29/43/23/169294323.db2.gz NDOCOTSYVQOIFG-UHFFFAOYSA-N 0 0 133.154 1.866 50 0 ADAARN Nc1ccc2ccc(=O)[nH]c2c1 62152917 169294336 /nfs/dbraw/zinc/29/43/36/169294336.db2.gz DXKZKYOSLNTYKH-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN Nc1ccc2c(n1)N=C1C=CC=C[C@@H]12 6472777 169294340 /nfs/dbraw/zinc/29/43/40/169294340.db2.gz PDOGMEOTHUKLHD-SSDOTTSWSA-N 0 0 183.214 1.960 50 0 in-vitro ADAARN Nc1ccc2c(c1)COC2 2559710 169294373 /nfs/dbraw/zinc/29/43/73/169294373.db2.gz GKULNTLNUHOMGD-UHFFFAOYSA-N 0 0 135.166 1.299 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCC[C@@H]2O 98095321 169294412 /nfs/dbraw/zinc/29/44/12/169294412.db2.gz UOPYHMZDRXKRSV-JTQLQIEISA-N 0 0 163.220 1.639 50 0 in-vitro ADAARN Nc1ccc2c3c(cccc13)C(=O)N2 194626 169294435 /nfs/dbraw/zinc/29/44/35/169294435.db2.gz LDEDRXSTTAGEDV-UHFFFAOYSA-N 0 0 184.198 1.988 50 0 ADAARN Nc1ccc2cc(O)cnc2c1 88189910 169294437 /nfs/dbraw/zinc/29/44/37/169294437.db2.gz FBCYEUNEXNNAEM-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1ccc2cc(F)cnc2c1 97757548 169294441 /nfs/dbraw/zinc/29/44/41/169294441.db2.gz OHHPEMQPPRIIDH-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1ccc2ccc(=O)oc2c1 5161806 169294452 /nfs/dbraw/zinc/29/44/52/169294452.db2.gz RRHXPUCIXLAHIY-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCCN2 5544080 169294461 /nfs/dbraw/zinc/29/44/61/169294461.db2.gz SSEWGJUYSOIDMK-UHFFFAOYSA-N 0 0 148.209 1.627 50 0 in-vitro ADAARN Nc1ccc2c(c1)OCCC2=O 36142530 169294463 /nfs/dbraw/zinc/29/44/63/169294463.db2.gz WLUVVHKCJKLREB-UHFFFAOYSA-N 0 0 163.176 1.234 50 0 ADAARN Nc1ccc2c(c1)NCC2 402697 169294465 /nfs/dbraw/zinc/29/44/65/169294465.db2.gz UMXPKGQJQAQXLU-UHFFFAOYSA-N 0 0 134.182 1.237 50 0 in-vitro ADAARN Nc1ccc2c(c1)CN(CC(F)F)C2 85005050 169294469 /nfs/dbraw/zinc/29/44/69/169294469.db2.gz RCLXLNAXPRBUBU-UHFFFAOYSA-N 0 0 198.216 1.850 50 0 in-vitro ADAARN Nc1ccc2c(c1)COCO2 4272152 169294472 /nfs/dbraw/zinc/29/44/72/169294472.db2.gz MUSIFRYVOVSNMY-UHFFFAOYSA-N 0 0 151.165 1.135 50 0 in-vitro ADAARN Nc1ccc2c(c1)OCC2 18532259 169294479 /nfs/dbraw/zinc/29/44/79/169294479.db2.gz ZDLCRJZSWKJVQO-UHFFFAOYSA-N 0 0 135.166 1.204 50 0 in-vitro ADAARN Nc1ccc2c(c1)NCCO2 19755476 169294481 /nfs/dbraw/zinc/29/44/81/169294481.db2.gz UVUGDGRIYQQKIT-UHFFFAOYSA-N 0 0 150.181 1.073 50 0 ADAARN Nc1ccc2cc[nH]c(=O)c2c1 34580013 169294502 /nfs/dbraw/zinc/29/45/02/169294502.db2.gz YLYZPUIUNDCIRG-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1ccc2ccccc2n1 19074717 169294553 /nfs/dbraw/zinc/29/45/53/169294553.db2.gz GCMNJUJAKQGROZ-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 endogenous,in-man ADAARN Nc1ccc2c(c1)nc1n2CCOC1 12375143 169294556 /nfs/dbraw/zinc/29/45/56/169294556.db2.gz SSRUFGCINISMSV-UHFFFAOYSA-N 0 0 189.218 1.149 50 0 ADAARN Nc1ccc2c(c1)CCC2=O 162147 169294565 /nfs/dbraw/zinc/29/45/65/169294565.db2.gz HODOSJNSRPXYBH-UHFFFAOYSA-N 0 0 147.177 1.398 50 0 in-vitro ADAARN Nc1ccc2cc[nH]c2c1 1631244 169294574 /nfs/dbraw/zinc/29/45/74/169294574.db2.gz MIMYTSWNVBMNRH-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Nc1ccc2c(c1)SCC(=O)N2 39256191 169294591 /nfs/dbraw/zinc/29/45/91/169294591.db2.gz BWVCFRAIWIZNNF-UHFFFAOYSA-N 0 0 180.232 1.313 50 0 in-vitro ADAARN Nc1ccc2c(c1)C(=O)N(C1CC1)C2 58019104 169294600 /nfs/dbraw/zinc/29/46/00/169294600.db2.gz IUKIUJKXJZPMPI-UHFFFAOYSA-N 0 0 188.230 1.387 50 0 ADAARN Nc1ccc2c(c1)CCO2 4051722 169294654 /nfs/dbraw/zinc/29/46/54/169294654.db2.gz YJMADHMYUJFMQE-UHFFFAOYSA-N 0 0 135.166 1.204 50 0 in-vitro ADAARN Nc1ccc2cc(F)ccc2n1 13584268 169294668 /nfs/dbraw/zinc/29/46/68/169294668.db2.gz DSROYDXRWJWKRT-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCC2 2140945 169294670 /nfs/dbraw/zinc/29/46/70/169294670.db2.gz LEWZOBYWGWKNCK-UHFFFAOYSA-N 0 0 133.194 1.758 50 0 ADAARN Nc1ccc2c(c1)CCN2 2574301 169294692 /nfs/dbraw/zinc/29/46/92/169294692.db2.gz CNSBIJRLKLHUIQ-UHFFFAOYSA-N 0 0 134.182 1.237 50 0 in-vitro ADAARN Nc1ccc2c(c1)OCCO2 3861393 169294734 /nfs/dbraw/zinc/29/47/34/169294734.db2.gz BZKOZYWGZKRTIB-UHFFFAOYSA-N 0 0 151.165 1.040 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCOC2 39048384 169294756 /nfs/dbraw/zinc/29/47/56/169294756.db2.gz WWUNVOJMYCNULT-UHFFFAOYSA-N 0 0 149.193 1.342 50 0 in-vitro ADAARN Nc1ccc2cccnc2c1 15884429 169294769 /nfs/dbraw/zinc/29/47/69/169294769.db2.gz RZAUIOKDXQWSQE-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1ccc2c(c1)OC(F)(F)O2 2556425 169294781 /nfs/dbraw/zinc/29/47/81/169294781.db2.gz CVYQRDKVWVBOFP-UHFFFAOYSA-N 0 0 173.118 1.590 50 0 in-vitro ADAARN Nc1ccc2cccnc2n1 5394946 169294807 /nfs/dbraw/zinc/29/48/07/169294807.db2.gz CRADWWWVIYEAFR-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccc2c(c1)C1(CC1)C(=O)N2 85392562 169294808 /nfs/dbraw/zinc/29/48/08/169294808.db2.gz SHUGGYASTBFHKS-UHFFFAOYSA-N 0 0 174.203 1.253 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCCC2=O 4271926 169294827 /nfs/dbraw/zinc/29/48/27/169294827.db2.gz BEVVUJBVEXJGKM-UHFFFAOYSA-N 0 0 161.204 1.788 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCC[C@H]2O 98095322 169294832 /nfs/dbraw/zinc/29/48/32/169294832.db2.gz UOPYHMZDRXKRSV-SNVBAGLBSA-N 0 0 163.220 1.639 50 0 in-vitro ADAARN Nc1ccc2ccncc2c1 20446265 169294868 /nfs/dbraw/zinc/29/48/68/169294868.db2.gz DRGUQIQEUWFBDE-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1ccc2cc(Cl)cnc2n1 37593666 169294872 /nfs/dbraw/zinc/29/48/72/169294872.db2.gz TUTNMAMRFFNROU-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1ccc2c(c1)C(=O)CCC2 5390068 169294892 /nfs/dbraw/zinc/29/48/92/169294892.db2.gz IDNLVJHOEZJNHW-UHFFFAOYSA-N 0 0 161.204 1.788 50 0 ADAARN Nc1ccc2c(c1)CN(C1CC1)C2=O 97455131 169294918 /nfs/dbraw/zinc/29/49/18/169294918.db2.gz YENOCAGUJVJYOJ-UHFFFAOYSA-N 0 0 188.230 1.387 50 0 ADAARN Nc1ccc2c(c1)OCCN2 19755497 169294924 /nfs/dbraw/zinc/29/49/24/169294924.db2.gz XEMWHIJWZOJWNP-UHFFFAOYSA-N 0 0 150.181 1.073 50 0 ADAARN Nc1ccc2c(c1)COCC2 82840200 169294945 /nfs/dbraw/zinc/29/49/45/169294945.db2.gz GGJUSGFZOUPGDI-UHFFFAOYSA-N 0 0 149.193 1.342 50 0 ADAARN Nc1ccc2c(c1)CCC(=O)N2 4342847 169294958 /nfs/dbraw/zinc/29/49/58/169294958.db2.gz NFWVCYWFUIFIKU-UHFFFAOYSA-N 0 0 162.192 1.154 50 0 in-vitro ADAARN Nc1ccc2c(c1)[C@H](O)CCC2 34751431 169294962 /nfs/dbraw/zinc/29/49/62/169294962.db2.gz NUDRGEJVHRQBJZ-SNVBAGLBSA-N 0 0 163.220 1.639 50 0 in-vitro ADAARN Nc1ccc2c(c1)C(F)(F)C(=O)N2 95764060 169294980 /nfs/dbraw/zinc/29/49/80/169294980.db2.gz HRWISVRCOFVMGR-UHFFFAOYSA-N 0 0 184.145 1.313 50 0 ADAARN Nc1ccc2ccc(Cl)nc2n1 31317761 169294981 /nfs/dbraw/zinc/29/49/81/169294981.db2.gz HRXBYPUUCBEZAS-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1ccc2c(c1)C(=O)CC2 1757058 169294983 /nfs/dbraw/zinc/29/49/83/169294983.db2.gz UOJCPAAEKXNPQT-UHFFFAOYSA-N 0 0 147.177 1.398 50 0 in-vitro ADAARN Nc1ccc2cccc(F)c2n1 70060510 169294989 /nfs/dbraw/zinc/29/49/89/169294989.db2.gz ACADMXUUZZORGE-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1ccc2c(c1)C(=O)CCO2 36142465 169294999 /nfs/dbraw/zinc/29/49/99/169294999.db2.gz BBARYAQCKDIKIX-UHFFFAOYSA-N 0 0 163.176 1.234 50 0 in-vitro ADAARN Nc1ccc2c(c1)NC(=O)CCC2 4202778 169295001 /nfs/dbraw/zinc/29/50/01/169295001.db2.gz XRJMPABWIZHNQA-UHFFFAOYSA-N 0 0 176.219 1.544 50 0 in-vitro ADAARN Nc1ccc2c(c1)SCC2 39243942 169295009 /nfs/dbraw/zinc/29/50/09/169295009.db2.gz WUSZHDLGNMPIKS-UHFFFAOYSA-N 0 0 151.234 1.917 50 0 ADAARN Nc1ccc2c(c1)ncn2CCCO 6681876 169295046 /nfs/dbraw/zinc/29/50/46/169295046.db2.gz YTAHHOGABYQTFD-UHFFFAOYSA-N 0 0 191.234 1.001 50 0 in-vitro ADAARN Nc1ccc2c(c1)OCCCO2 3887967 169295053 /nfs/dbraw/zinc/29/50/53/169295053.db2.gz FVLCICVRAPEYNX-UHFFFAOYSA-N 0 0 165.192 1.430 50 0 in-vitro ADAARN Nc1ccc2cc[nH]c2n1 18615034 169295065 /nfs/dbraw/zinc/29/50/65/169295065.db2.gz OHPOAAFCWFZVPF-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1ccc2cccc(O)c2n1 4521140 169295070 /nfs/dbraw/zinc/29/50/70/169295070.db2.gz UFVLIVCXTIGACT-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 in-vitro ADAARN Nc1ccc2c[nH]nc2c1Cl 34195070 169295076 /nfs/dbraw/zinc/29/50/76/169295076.db2.gz VMGQDKDTKMNMEB-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1ccc2c(c1)[C@@H](O)CCC2 34751432 169295090 /nfs/dbraw/zinc/29/50/90/169295090.db2.gz NUDRGEJVHRQBJZ-JTQLQIEISA-N 0 0 163.220 1.639 50 0 in-vitro ADAARN Nc1ccc2c(c1)CCCC(=O)N2 7023364 169295094 /nfs/dbraw/zinc/29/50/94/169295094.db2.gz QEZZUFANNFFZIH-UHFFFAOYSA-N 0 0 176.219 1.544 50 0 in-vitro ADAARN Nc1ccc2c(c1)S(=O)(=O)C=C2 162015 169295122 /nfs/dbraw/zinc/29/51/22/169295122.db2.gz KRUCRVZSHWOMHC-UHFFFAOYSA-N 0 0 181.216 1.027 50 0 in-vitro ADAARN Nc1ccc2c(c1)COCCO2 34925444 169295129 /nfs/dbraw/zinc/29/51/29/169295129.db2.gz JWPYABHZFAZDKC-UHFFFAOYSA-N 0 0 165.192 1.178 50 0 ADAARN Nc1ccc2c(c1)NC(=O)CC2 4342607 169295133 /nfs/dbraw/zinc/29/51/33/169295133.db2.gz KSQKSHQUEREEKM-UHFFFAOYSA-N 0 0 162.192 1.154 50 0 in-vitro ADAARN Nc1ccc2oc(CO)cc2c1 39136451 169295277 /nfs/dbraw/zinc/29/52/77/169295277.db2.gz OFBBHAJLVVKTDS-UHFFFAOYSA-N 0 0 163.176 1.507 50 0 in-vitro ADAARN Nc1ccc2scnc2c1N 35344582 169295288 /nfs/dbraw/zinc/29/52/88/169295288.db2.gz NOAVWRBHJBZYHD-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 ADAARN Nc1cccc(-n2ccnc2)c1 6101414 169295289 /nfs/dbraw/zinc/29/52/89/169295289.db2.gz JVKJLZRWXBUBFN-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1ccc2nnsc2c1 82840814 169295294 /nfs/dbraw/zinc/29/52/94/169295294.db2.gz FHADHGAXUKFKHY-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 ADAARN Nc1ccc2ccncc2n1 39198715 169295301 /nfs/dbraw/zinc/29/53/01/169295301.db2.gz KOWFARGAWQOYIZ-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cccc(-c2ccc(=O)[nH]n2)c1 11567918 169295310 /nfs/dbraw/zinc/29/53/10/169295310.db2.gz UEEQRBYTUCRSIL-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 in-vitro ADAARN Nc1cccc(-c2cc[nH]c(=O)n2)c1 41203750 169295316 /nfs/dbraw/zinc/29/53/16/169295316.db2.gz LBWFUIDTHVNZIA-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 ADAARN Nc1ccc2cnn(CCCO)c2c1 11757130 169295320 /nfs/dbraw/zinc/29/53/20/169295320.db2.gz PYZXVBXTUKDRCB-UHFFFAOYSA-N 0 0 191.234 1.001 50 0 ADAARN Nc1cccc(-n2cccn2)c1 13479954 169295325 /nfs/dbraw/zinc/29/53/25/169295325.db2.gz GDTZRPGWZFOSSY-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1cccc(-c2ncco2)c1 39215763 169295330 /nfs/dbraw/zinc/29/53/30/169295330.db2.gz PMLOUCFXSMIGQI-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1cccc(Br)c1O 12471080 169295336 /nfs/dbraw/zinc/29/53/36/169295336.db2.gz LOBRHADLNRMHOO-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1cccc(Br)n1 19735573 169295338 /nfs/dbraw/zinc/29/53/38/169295338.db2.gz BKLJUYPLUWUEOQ-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cccc(-c2csc(N)n2)c1 17300775 169295344 /nfs/dbraw/zinc/29/53/44/169295344.db2.gz NCWQWEQGANDQFS-UHFFFAOYSA-N 0 0 191.259 1.975 50 0 in-vitro ADAARN Nc1cccc(-c2ccccn2)n1 34412903 169295360 /nfs/dbraw/zinc/29/53/60/169295360.db2.gz FXVYZSKRRVSINZ-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccc2ncsc2c1 332484 169295372 /nfs/dbraw/zinc/29/53/72/169295372.db2.gz FAYAYUOZWYJNBD-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cccc(-c2cccc(=O)[nH]2)c1 65337624 169295376 /nfs/dbraw/zinc/29/53/76/169295376.db2.gz UAVKFUCNJPJKMI-UHFFFAOYSA-N 0 0 186.214 1.624 50 0 in-vitro ADAARN Nc1ccc2[nH]c(Cl)nc2c1 38949341 169295392 /nfs/dbraw/zinc/29/53/92/169295392.db2.gz HCPPGSITODINMJ-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1cccc(-c2cccnc2)n1 35874398 169295408 /nfs/dbraw/zinc/29/54/08/169295408.db2.gz OEQWUPODTLEQLO-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccc2oc(=O)ccc2c1 1612349 169295410 /nfs/dbraw/zinc/29/54/10/169295410.db2.gz ZOJAINJCZSVZGW-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 biogenic,in-vitro ADAARN Nc1cccc(-c2csnn2)c1 4342661 169295435 /nfs/dbraw/zinc/29/54/35/169295435.db2.gz MHPFVGQSGTVRPC-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 ADAARN Nc1ccc2ncccc2c1 163693 169295438 /nfs/dbraw/zinc/29/54/38/169295438.db2.gz RJSRSRITMWVIQT-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1ccc2[nH]cccc-2c1=O 39119790 169295447 /nfs/dbraw/zinc/29/54/47/169295447.db2.gz OZECVMHOCXKYAG-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1ccc2ncccc2n1 343384 169295464 /nfs/dbraw/zinc/29/54/64/169295464.db2.gz WVXADFXJVONWJY-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccc2nscc2c1 95347692 169295467 /nfs/dbraw/zinc/29/54/67/169295467.db2.gz CFHZGJYPGQCCJN-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cccc(-c2ccno2)c1 2552530 169295480 /nfs/dbraw/zinc/29/54/80/169295480.db2.gz JBFVFIPIWPLRNB-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ccc2nccnc2c1 158699 169295534 /nfs/dbraw/zinc/29/55/34/169295534.db2.gz MSGRFBKVMUKEGZ-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1ccc2nc(N)sc2c1 8581390 169295544 /nfs/dbraw/zinc/29/55/44/169295544.db2.gz HYBCFWFWKXJYFT-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 in-vitro ADAARN Nc1ccc2cncnc2c1 29544518 169295570 /nfs/dbraw/zinc/29/55/70/169295570.db2.gz JBFKTGKPNDZSPY-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccc2nc(Cl)cnc2c1 39134289 169295596 /nfs/dbraw/zinc/29/55/96/169295596.db2.gz AKNAVSYGOUQYQF-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1cccc(-n2ccccc2=O)c1 933 169295598 /nfs/dbraw/zinc/29/55/98/169295598.db2.gz ZVSGUZQJNXHNIL-UHFFFAOYSA-N 0 0 186.214 1.420 50 0 in-man ADAARN Nc1cccc(-c2ccon2)c1 39113062 169295602 /nfs/dbraw/zinc/29/56/02/169295602.db2.gz UWPUYOFTOGJMIN-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1cccc(-c2ccc(=O)[nH]c2)c1 44062983 169295626 /nfs/dbraw/zinc/29/56/26/169295626.db2.gz PJRSJKZQCSXYCW-UHFFFAOYSA-N 0 0 186.214 1.624 50 0 ADAARN Nc1ccc2[nH]cnc2c1 4692941 169295628 /nfs/dbraw/zinc/29/56/28/169295628.db2.gz WFRXSXUDWCVSPI-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cccc(C2N=NC(=S)O2)c1 5687856 169295637 /nfs/dbraw/zinc/29/56/37/169295637.db2.gz NXRFBPUKTNTUGT-UHFFFAOYSA-N 0 0 193.231 1.608 50 0 ADAARN Nc1ccc2cnccc2n1 26438348 169295696 /nfs/dbraw/zinc/29/56/96/169295696.db2.gz FNLYFJIEFIZBFC-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cccc(C(=O)NC2CC2)c1 3888927 169295697 /nfs/dbraw/zinc/29/56/97/169295697.db2.gz XTQFXSVIFJUEAP-UHFFFAOYSA-N 0 0 176.219 1.161 50 0 ADAARN Nc1ccc2ncsc2c1N 95935749 169295699 /nfs/dbraw/zinc/29/56/99/169295699.db2.gz KUONMACORGAEIQ-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 ADAARN Nc1ccc2ncc(O)cc2c1 238623962 169295706 /nfs/dbraw/zinc/29/57/06/169295706.db2.gz QIGLCOODUDSVQH-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1cccc(-c2cncnc2)c1 4271674 169295723 /nfs/dbraw/zinc/29/57/23/169295723.db2.gz DZEIKJMNXHOFHL-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc2ocnc2c1 1395459 169295728 /nfs/dbraw/zinc/29/57/28/169295728.db2.gz IAWQUHCVFXQBMC-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1ccc2ncc(F)cc2c1 97758352 169295733 /nfs/dbraw/zinc/29/57/33/169295733.db2.gz ULLKWOKJHCWILZ-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1ccc2snnc2c1 39434680 169295738 /nfs/dbraw/zinc/29/57/38/169295738.db2.gz NTOZWWRQYAJWGC-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 ADAARN Nc1ccc2ncnc(Cl)c2c1 35270045 169295776 /nfs/dbraw/zinc/29/57/76/169295776.db2.gz SDVFALBSKMDWGJ-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1cccc(-c2nnco2)c1 12522338 169295794 /nfs/dbraw/zinc/29/57/94/169295794.db2.gz BNGIMWCROMYOKW-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccc2[nH]nc(Cl)c2c1 14983618 169295797 /nfs/dbraw/zinc/29/57/97/169295797.db2.gz CXLAMAWMZAQBKK-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cccc(C(=O)C2CC2)c1 2599147 169295800 /nfs/dbraw/zinc/29/58/00/169295800.db2.gz PPFDHHLTYPCZQS-UHFFFAOYSA-N 0 0 161.204 1.862 50 0 in-vitro ADAARN Nc1ccc2occc(=O)c2c1 26461540 169295827 /nfs/dbraw/zinc/29/58/27/169295827.db2.gz MBBFNMNVDPOREX-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 in-vitro ADAARN Nc1ccc2scnc2c1 1688659 169295845 /nfs/dbraw/zinc/29/58/45/169295845.db2.gz UJZYHMZRXGNDFB-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cccc(-c2cccc(N)n2)n1 2529186 169295857 /nfs/dbraw/zinc/29/58/57/169295857.db2.gz YKSWVQYWQSZDPR-UHFFFAOYSA-N 0 0 186.218 1.308 50 0 in-vitro ADAARN Nc1cccc(-c2ncon2)c1 131229 169295869 /nfs/dbraw/zinc/29/58/69/169295869.db2.gz CWRSPLSEUDCICE-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccc2nc(C3CCC3)nn2c1 83966129 169295876 /nfs/dbraw/zinc/29/58/76/169295876.db2.gz NLAZYZDIVNWNJX-UHFFFAOYSA-N 0 0 188.234 1.579 50 0 ADAARN Nc1ccc2oncc2c1 18617590 169295892 /nfs/dbraw/zinc/29/58/92/169295892.db2.gz KSYPAYCLSJHBKA-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1ccc2nnc(C3CC3)n2c1 19753814 169295894 /nfs/dbraw/zinc/29/58/94/169295894.db2.gz VSJCADKPSPLMCB-UHFFFAOYSA-N 0 0 174.207 1.189 50 0 in-vitro ADAARN Nc1ccc2ncncc2c1 29483194 169295906 /nfs/dbraw/zinc/29/59/06/169295906.db2.gz XFGPXURFKAUHQR-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccc[nH]c1=S 26896213 169295920 /nfs/dbraw/zinc/29/59/20/169295920.db2.gz ADMMJKIQWOJMSK-UHFFFAOYSA-N 0 0 126.184 1.326 50 0 in-vitro ADAARN Nc1ccc2nsnc2c1Cl 108196 169295925 /nfs/dbraw/zinc/29/59/25/169295925.db2.gz RAFNDUBDHJMEDU-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 ADAARN Nc1ccc2ncc(Cl)n2c1 36988212 169295956 /nfs/dbraw/zinc/29/59/56/169295956.db2.gz QDLZPNPPBRGUDJ-UHFFFAOYSA-N 0 0 167.599 1.570 50 0 in-vitro ADAARN Nc1cccc(-c2cc[nH]n2)c1 4293774 169295963 /nfs/dbraw/zinc/29/59/63/169295963.db2.gz SXPNWQIDNWGAEB-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 ADAARN Nc1ccc2nsnc2c1 12339621 169295973 /nfs/dbraw/zinc/29/59/73/169295973.db2.gz JRJPKRSKPOCUEV-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1cccc(-c2nc[nH]n2)c1 4384351 169295982 /nfs/dbraw/zinc/29/59/82/169295982.db2.gz VSXMKTLGTASQST-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1cccc(-c2cnco2)c1 106648 169295991 /nfs/dbraw/zinc/29/59/91/169295991.db2.gz AIELNJDAOGTASK-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1cccc(-c2cocn2)c1 8764167 169295997 /nfs/dbraw/zinc/29/59/97/169295997.db2.gz ZHOOTBMJVAOIIO-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1ccc2nc(N)ccc2c1 35343654 169296013 /nfs/dbraw/zinc/29/60/13/169296013.db2.gz WECFWBJFIOOXPR-UHFFFAOYSA-N 0 0 159.192 1.399 50 0 in-vitro ADAARN Nc1cccc(Br)c1N 15021415 169296021 /nfs/dbraw/zinc/29/60/21/169296021.db2.gz VWYTZNPMXYCBPK-UHFFFAOYSA-N 0 0 187.040 1.614 50 0 in-vitro ADAARN Nc1ccc2ncoc2c1 168382 169296030 /nfs/dbraw/zinc/29/60/30/169296030.db2.gz ZJYIRVSPPOOPCL-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 in-vitro ADAARN Nc1cccc(-c2c[nH]cn2)c1 34347810 169296046 /nfs/dbraw/zinc/29/60/46/169296046.db2.gz OEIQSFWIRHWDIL-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 ADAARN Nc1ccc2nc(C3CC3)nn2c1 82749507 169296054 /nfs/dbraw/zinc/29/60/54/169296054.db2.gz OGJBLNVEEGJNHA-UHFFFAOYSA-N 0 0 174.207 1.189 50 0 ADAARN Nc1cccc(-c2cn[nH]n2)c1 13671888 169296061 /nfs/dbraw/zinc/29/60/61/169296061.db2.gz WSRYWQPIUCQKLN-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1ccc2sc(N)nc2c1 247958 169296072 /nfs/dbraw/zinc/29/60/72/169296072.db2.gz HGSZQBRMZNHXJZ-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 in-vitro ADAARN Nc1ccc2nc3ccccn3c2n1 19850177 169296078 /nfs/dbraw/zinc/29/60/78/169296078.db2.gz BUXVIXBGMQXWGT-UHFFFAOYSA-N 0 0 184.202 1.465 50 0 endogenous,in-man ADAARN Nc1cccc(-c2ncccn2)c1 12370560 169296083 /nfs/dbraw/zinc/29/60/83/169296083.db2.gz GOCBKTKLGFLECW-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccc2cnoc2c1 18615557 169296097 /nfs/dbraw/zinc/29/60/97/169296097.db2.gz PWLPLUATWXICAC-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 in-vitro ADAARN Nc1ccc2ncccc2c1N 107965 169296116 /nfs/dbraw/zinc/29/61/16/169296116.db2.gz NQVVFKIVIFJKLA-UHFFFAOYSA-N 0 0 159.192 1.399 50 0 in-vitro ADAARN Nc1cccc(-c2ncc[nH]2)c1 20217447 169296146 /nfs/dbraw/zinc/29/61/46/169296146.db2.gz ICYYPKINHSREND-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc2nnc(C3CCC3)n2c1 53146282 169296149 /nfs/dbraw/zinc/29/61/49/169296149.db2.gz DSEYGKPXBQCVRR-UHFFFAOYSA-N 0 0 188.234 1.579 50 0 in-vitro ADAARN Nc1cccc(-c2cn[nH]c2)c1 70994338 169296174 /nfs/dbraw/zinc/29/61/74/169296174.db2.gz MSVASNFGSQCRCN-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccc2cnsc2c1 82840474 169296207 /nfs/dbraw/zinc/29/62/07/169296207.db2.gz SFJKMYTWPTTZOS-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1ccc2o[nH]c(=O)c2c1 71245185 169296223 /nfs/dbraw/zinc/29/62/23/169296223.db2.gz JHZLNIKHHDHXPQ-UHFFFAOYSA-N 0 0 150.137 1.116 50 0 ADAARN Nc1cccc(C(=O)N2CCCC2)c1 11731213 169296230 /nfs/dbraw/zinc/29/62/30/169296230.db2.gz DKAPTTYZYHVSIO-UHFFFAOYSA-N 0 0 190.246 1.505 50 0 in-vitro ADAARN Nc1ccc2nccnc2c1Cl 82396839 169296235 /nfs/dbraw/zinc/29/62/35/169296235.db2.gz ZWMOGBQIIIKCLO-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN Nc1cccc(-c2cc[nH]c(=O)c2)c1 20446628 169296236 /nfs/dbraw/zinc/29/62/36/169296236.db2.gz XPSNJFZUDHITSI-UHFFFAOYSA-N 0 0 186.214 1.624 50 0 ADAARN Nc1ccc2sncc2c1 3643730 169296244 /nfs/dbraw/zinc/29/62/44/169296244.db2.gz LPUJHVNRGNTQPL-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cccc(Cl)c1-n1cncn1 2538770 169296249 /nfs/dbraw/zinc/29/62/49/169296249.db2.gz YOFRRPZMAXQKGJ-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 in-vitro ADAARN Nc1cccc(C(F)(F)F)c1O 16159332 169296250 /nfs/dbraw/zinc/29/62/50/169296250.db2.gz XOXAZFFGKMIJKE-UHFFFAOYSA-N 0 0 177.125 1.993 50 0 in-vitro ADAARN Nc1cccc(OC(F)F)c1 2560125 169296264 /nfs/dbraw/zinc/29/62/64/169296264.db2.gz RSOFZRXRIPVBBM-UHFFFAOYSA-N 0 0 159.135 1.870 50 0 in-vitro ADAARN Nc1cccc(OC(F)(F)F)c1N 71790241 169296281 /nfs/dbraw/zinc/29/62/81/169296281.db2.gz DGRRQMLGFKOEAE-UHFFFAOYSA-N 0 0 192.140 1.750 50 0 in-vitro ADAARN Nc1cccc(N2CCC2=O)c1 98209721 169296287 /nfs/dbraw/zinc/29/62/87/169296287.db2.gz ZFABGWMCDSQNCB-UHFFFAOYSA-N 0 0 162.192 1.006 50 0 in-vitro ADAARN Nc1cccc(C2CCC2)n1 44118925 169296320 /nfs/dbraw/zinc/29/63/20/169296320.db2.gz FWGDQVVMZAPJRK-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1cccc(C2=NCCCO2)c1 71773641 169296325 /nfs/dbraw/zinc/29/63/25/169296325.db2.gz MGEFSPWRRMERFC-UHFFFAOYSA-N 0 0 176.219 1.436 50 0 ADAARN Nc1cccc(CN2CCOCC2)c1 19400830 169296327 /nfs/dbraw/zinc/29/63/27/169296327.db2.gz IHHKTIKNEDOMIK-UHFFFAOYSA-N 0 0 192.262 1.101 50 0 in-vitro ADAARN Nc1cccc(Cn2ccnc2)c1 6677784 169296375 /nfs/dbraw/zinc/29/63/75/169296375.db2.gz HOZXQBSHRUITCX-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vivo ADAARN Nc1cccc(C(F)(F)F)c1CO 115996422 169296396 /nfs/dbraw/zinc/29/63/96/169296396.db2.gz XSXLPYPTYMDAMK-UHFFFAOYSA-N 0 0 191.152 1.780 50 0 ADAARN Nc1cccc(OC[C@H]2CCCO2)c1 9239405 169296399 /nfs/dbraw/zinc/29/63/99/169296399.db2.gz NRQCUFIWUNCZBY-LLVKDONJSA-N 0 0 193.246 1.827 50 0 in-vitro ADAARN Nc1cccc(C2OCCCO2)c1 269737 169296413 /nfs/dbraw/zinc/29/64/13/169296413.db2.gz LOIMKZYNBRCYDN-UHFFFAOYSA-N 0 0 179.219 1.704 50 0 in-vitro ADAARN Nc1cccc(OC(F)(F)F)n1 95933682 169296426 /nfs/dbraw/zinc/29/64/26/169296426.db2.gz ANASNIOXOHMDMN-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 in-vitro ADAARN Nc1cccc(F)c1 157619 169296448 /nfs/dbraw/zinc/29/64/48/169296448.db2.gz QZVQQUVWFIZUBQ-UHFFFAOYSA-N 0 0 111.119 1.408 50 0 in-vitro ADAARN Nc1cccc(NC(=O)C2CC2)c1 13324272 169296450 /nfs/dbraw/zinc/29/64/50/169296450.db2.gz CAPDPGRIQUJAGR-UHFFFAOYSA-N 0 0 176.219 1.617 50 0 in-vitro ADAARN Nc1cccc(N)c1Cl 39221238 169296468 /nfs/dbraw/zinc/29/64/68/169296468.db2.gz LKGQTURGJNTDLR-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 ADAARN Nc1cccc(C2OCCO2)c1 2563675 169296475 /nfs/dbraw/zinc/29/64/75/169296475.db2.gz SPLTWZBWXIJQME-UHFFFAOYSA-N 0 0 165.192 1.314 50 0 in-vitro ADAARN Nc1cccc(F)c1OC1COC1 71791906 169296483 /nfs/dbraw/zinc/29/64/83/169296483.db2.gz ZVNOXRHXILQOTH-UHFFFAOYSA-N 0 0 183.182 1.186 50 0 ADAARN Nc1cccc(Oc2cnccn2)c1 406001 169296500 /nfs/dbraw/zinc/29/65/00/169296500.db2.gz TUXHRIQZSKVYRS-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 in-vitro ADAARN Nc1cccc(F)c1O 16159287 169296503 /nfs/dbraw/zinc/29/65/03/169296503.db2.gz MDIAVSZFIQWYST-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1cccc(C(=O)c2ccncc2)c1 16399226 169296546 /nfs/dbraw/zinc/29/65/46/169296546.db2.gz LQORVTFJCCREQE-UHFFFAOYSA-N 0 0 198.225 1.895 50 0 ADAARN Nc1cccc(Cl)c1CCO 106658 169296566 /nfs/dbraw/zinc/29/65/66/169296566.db2.gz PVBOKNRVNJCKRR-UHFFFAOYSA-N 0 0 171.627 1.457 50 0 in-vitro ADAARN Nc1cccc(C(F)(F)F)n1 19616464 169296570 /nfs/dbraw/zinc/29/65/70/169296570.db2.gz NFYYDQMFURPHCC-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1cccc(CN2CCCC2=O)c1 19281577 169296571 /nfs/dbraw/zinc/29/65/71/169296571.db2.gz PJNZDXATAWLXOB-UHFFFAOYSA-N 0 0 190.246 1.391 50 0 in-vitro ADAARN Nc1cccc(N2CCCC2=O)c1 50246 169296577 /nfs/dbraw/zinc/29/65/77/169296577.db2.gz ZQGGRBIDRBYUJS-UHFFFAOYSA-N 0 0 176.219 1.396 50 0 in-vitro ADAARN Nc1cccc(O)c1-n1cccc1 95919691 169296604 /nfs/dbraw/zinc/29/66/04/169296604.db2.gz RSLRNBIIZZKKOY-UHFFFAOYSA-N 0 0 174.203 1.765 50 0 ADAARN Nc1cccc(C2CC2)n1 18887635 169296626 /nfs/dbraw/zinc/29/66/26/169296626.db2.gz LIZZJCZQDJRGQO-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 in-vitro ADAARN Nc1cccc(CO)c1Cl 95932395 169296650 /nfs/dbraw/zinc/29/66/50/169296650.db2.gz NNHZHTAUBMLREH-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 in-vitro ADAARN Nc1cccc(CC(=O)NC2CC2)c1 20155057 169296661 /nfs/dbraw/zinc/29/66/61/169296661.db2.gz DMZDYILYWMVUFP-UHFFFAOYSA-N 0 0 190.246 1.090 50 0 ADAARN Nc1cccc(Oc2cccnn2)c1 52831434 169296670 /nfs/dbraw/zinc/29/66/70/169296670.db2.gz FRKFDGGMTGVLPU-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 in-vitro ADAARN Nc1cccc(C2=NCCO2)c1 39319641 169296688 /nfs/dbraw/zinc/29/66/88/169296688.db2.gz ZMPALKWGZDRORH-UHFFFAOYSA-N 0 0 162.192 1.046 50 0 ADAARN Nc1cccc([C@@H](O)C(F)(F)F)c1 96190556 169296735 /nfs/dbraw/zinc/29/67/35/169296735.db2.gz VKCAHWLBIDYPNC-SSDOTTSWSA-N 0 0 191.152 1.865 50 0 ADAARN Nc1cccc(CCCO)c1 44396244 169296792 /nfs/dbraw/zinc/29/67/92/169296792.db2.gz DGUAFFKNTIUOFF-UHFFFAOYSA-N 0 0 151.209 1.194 50 0 in-vitro ADAARN Nc1cccc(F)c1C=O 74938159 169296800 /nfs/dbraw/zinc/29/68/00/169296800.db2.gz DRYBIYUFOUZEOK-UHFFFAOYSA-N 0 0 139.129 1.220 50 0 in-vitro ADAARN Nc1cccc(CN2CCOC2=O)c1 19841153 169296851 /nfs/dbraw/zinc/29/68/51/169296851.db2.gz AJYLOTZSOPLMDB-UHFFFAOYSA-N 0 0 192.218 1.221 50 0 in-vitro ADAARN Nc1cccc(Cl)c1CO 21987708 169296896 /nfs/dbraw/zinc/29/68/96/169296896.db2.gz YKQICINWSAISBB-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 ADAARN Nc1cccc(Cl)n1 19735874 169296906 /nfs/dbraw/zinc/29/69/06/169296906.db2.gz OBYJTLDIQBWBHM-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 ADAARN Nc1cccc(NC(=O)NC2CC2)c1 20280816 169296908 /nfs/dbraw/zinc/29/69/08/169296908.db2.gz MENUCXBWUIGKQX-UHFFFAOYSA-N 0 0 191.234 1.553 50 0 in-vitro ADAARN Nc1cccc(F)c1-c1nnc[nH]1 42040829 169296929 /nfs/dbraw/zinc/29/69/29/169296929.db2.gz STOUDTBRUMDMEM-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 in-vitro ADAARN Nc1cccc([C@@H]2CCC(=O)N2)c1 145963640 169296931 /nfs/dbraw/zinc/29/69/31/169296931.db2.gz LAULYXTUHMXWOU-VIFPVBQESA-N 0 0 176.219 1.220 50 0 ADAARN Nc1cccc(O)c1Br 5932899 169296972 /nfs/dbraw/zinc/29/69/72/169296972.db2.gz ZSNIVQDQECTJAJ-UHFFFAOYSA-N 0 0 188.024 1.737 50 0 in-vitro ADAARN Nc1cccc(Cl)c1O 4520808 169296981 /nfs/dbraw/zinc/29/69/81/169296981.db2.gz QUIIUKFPLUUSGQ-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1cccc(Cl)c1N 1588400 169296997 /nfs/dbraw/zinc/29/69/97/169296997.db2.gz SAIXZIVDXDTYCH-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 in-vitro ADAARN Nc1cccc(F)c1F 409208 169297011 /nfs/dbraw/zinc/29/70/11/169297011.db2.gz YCCQGFYAVUTQFK-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 ADAARN Nc1cccc(Oc2ncccn2)c1 20283058 169297034 /nfs/dbraw/zinc/29/70/34/169297034.db2.gz LGQYFEIXVXGFKY-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 in-vitro ADAARN Nc1cccc(Cl)c1 47986 169297038 /nfs/dbraw/zinc/29/70/38/169297038.db2.gz PNPCRKVUWYDDST-UHFFFAOYSA-N 0 0 127.574 1.922 50 0 in-vitro ADAARN Nc1cccc(N2CCOC2=O)c1 12540152 169297047 /nfs/dbraw/zinc/29/70/47/169297047.db2.gz XUGIHVFCZIFYHH-UHFFFAOYSA-N 0 0 178.191 1.225 50 0 in-vitro ADAARN Nc1cccc(NC2CC2)c1 36379731 169297067 /nfs/dbraw/zinc/29/70/67/169297067.db2.gz JULNWKHULIOPKL-UHFFFAOYSA-N 0 0 148.209 1.843 50 0 in-vitro ADAARN Nc1cccc(OC(F)F)n1 91366508 169297070 /nfs/dbraw/zinc/29/70/70/169297070.db2.gz QMOFLAKXMLKVTC-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 in-vitro ADAARN Nc1cccc(O)c1F 66309395 169297071 /nfs/dbraw/zinc/29/70/71/169297071.db2.gz XOHHXAVXXARHDY-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Nc1cccc(C=O)c1 1655484 169297081 /nfs/dbraw/zinc/29/70/81/169297081.db2.gz SIXYIEWSUKAOEN-UHFFFAOYSA-N 0 0 121.139 1.081 50 0 ADAARN Nc1cccc(Oc2nncs2)c1 70535684 169297099 /nfs/dbraw/zinc/29/70/99/169297099.db2.gz SMTIMCOMSQTOJY-UHFFFAOYSA-N 0 0 193.231 1.913 50 0 ADAARN Nc1cccc(OCCF)c1 72226308 169297103 /nfs/dbraw/zinc/29/71/03/169297103.db2.gz UAUAFXPJXPBWQX-UHFFFAOYSA-N 0 0 155.172 1.617 50 0 in-vitro ADAARN Nc1cccc(CF)c1 34189767 169297114 /nfs/dbraw/zinc/29/71/14/169297114.db2.gz XKGDSQJAWPPBHI-UHFFFAOYSA-N 0 0 125.146 1.738 50 0 in-vitro ADAARN Nc1cccc(Cl)c1C=O 82406496 169297133 /nfs/dbraw/zinc/29/71/33/169297133.db2.gz RNEANOJBDLVBRF-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN Nc1cccc(F)c1-c1cn[nH]c1 228984404 169297140 /nfs/dbraw/zinc/29/71/40/169297140.db2.gz SRGRCPJNBHXXDU-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN Nc1cccc(C(F)(F)F)c1N 1595329 169297156 /nfs/dbraw/zinc/29/71/56/169297156.db2.gz PQFRTJPVZSPBFI-UHFFFAOYSA-N 0 0 176.141 1.870 50 0 in-vitro ADAARN Nc1cccc(OCC(F)F)n1 88611807 169297185 /nfs/dbraw/zinc/29/71/85/169297185.db2.gz WQKFUUWZDLYIJQ-UHFFFAOYSA-N 0 0 174.150 1.308 50 0 in-vitro ADAARN Nc1cccc(OC(F)(F)F)c1O 217044791 169297186 /nfs/dbraw/zinc/29/71/86/169297186.db2.gz DADCLVKCMZDKHZ-UHFFFAOYSA-N 0 0 193.124 1.873 50 0 ADAARN Nc1cccc(OCC(F)F)c1 16678002 169297203 /nfs/dbraw/zinc/29/72/03/169297203.db2.gz KHWKZFSJPYHABS-UHFFFAOYSA-N 0 0 173.162 1.913 50 0 ADAARN Nc1cccc(Cn2cccn2)c1 2558375 169297242 /nfs/dbraw/zinc/29/72/42/169297242.db2.gz JGTYTUGTENJXBY-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1cccc(O)c1Cl 32188351 169297245 /nfs/dbraw/zinc/29/72/45/169297245.db2.gz CFWIOOCJVYJEID-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN Nc1cccc(N2CCCC2)c1 1442077 169297250 /nfs/dbraw/zinc/29/72/50/169297250.db2.gz DNPBFTQZONVQDX-UHFFFAOYSA-N 0 0 162.236 1.869 50 0 in-vitro ADAARN Nc1cccc(OC[C@@H]2CCCO2)c1 9239402 169297264 /nfs/dbraw/zinc/29/72/64/169297264.db2.gz NRQCUFIWUNCZBY-NSHDSACASA-N 0 0 193.246 1.827 50 0 in-vitro ADAARN Nc1cccc2c1OCCCO2 34246246 169297298 /nfs/dbraw/zinc/29/72/98/169297298.db2.gz XLAHVEFEPBILOX-UHFFFAOYSA-N 0 0 165.192 1.430 50 0 in-vitro ADAARN Nc1cccc2c1OCCN2 24626412 169297299 /nfs/dbraw/zinc/29/72/99/169297299.db2.gz IUBFVHKXWXHRJS-UHFFFAOYSA-N 0 0 150.181 1.073 50 0 in-vitro ADAARN Nc1ccccc1-c1cc[nH]n1 4822927 169297311 /nfs/dbraw/zinc/29/73/11/169297311.db2.gz NRSKRRKWPPDKNI-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1cccc2c1C[C@@H](O)CC2 40435207 169297314 /nfs/dbraw/zinc/29/73/14/169297314.db2.gz SSTODPPMEPQZQJ-QMMMGPOBSA-N 0 0 163.220 1.118 50 0 ADAARN Nc1cccc2ccc(=O)oc12 39261767 169297358 /nfs/dbraw/zinc/29/73/58/169297358.db2.gz HEOPSOVUMHIMOD-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 ADAARN Nc1cccc2c(=O)cc[nH]c12 72221077 169297409 /nfs/dbraw/zinc/29/74/09/169297409.db2.gz INLBSFZJESHRAK-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1cccc2c1C(=O)CCC2 16696873 169297422 /nfs/dbraw/zinc/29/74/22/169297422.db2.gz FOFIZBDOYSOLKU-UHFFFAOYSA-N 0 0 161.204 1.788 50 0 in-vitro ADAARN Nc1cccc2cc(F)cnc12 97757553 169297430 /nfs/dbraw/zinc/29/74/30/169297430.db2.gz PPNJCBCQJOATIU-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1cccc2c1CCO2 38276342 169297451 /nfs/dbraw/zinc/29/74/51/169297451.db2.gz RWPLKRGISDOAAG-UHFFFAOYSA-N 0 0 135.166 1.204 50 0 ADAARN Nc1cccc2ccc[n+]([O-])c12 32199218 169297458 /nfs/dbraw/zinc/29/74/58/169297458.db2.gz VAPLDXAYDSGTPC-UHFFFAOYSA-N 0 0 160.176 1.055 50 0 in-vitro ADAARN Nc1cccc2cnncc12 16677889 169297467 /nfs/dbraw/zinc/29/74/67/169297467.db2.gz IXASUUHIFCTEJK-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cccc2c1C(=O)CC2 38861825 169297479 /nfs/dbraw/zinc/29/74/79/169297479.db2.gz GZRHFGSCUQBJHR-UHFFFAOYSA-N 0 0 147.177 1.398 50 0 ADAARN Nc1cccc2c1OCC2 26340278 169297483 /nfs/dbraw/zinc/29/74/83/169297483.db2.gz UHHZGSLXPQGPJL-UHFFFAOYSA-N 0 0 135.166 1.204 50 0 in-vitro ADAARN Nc1cccc2cccnc12 105176 169297502 /nfs/dbraw/zinc/29/75/02/169297502.db2.gz WREVVZMUNPAPOV-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1cccc2cnccc12 154819 169297508 /nfs/dbraw/zinc/29/75/08/169297508.db2.gz DTVYNUOOZIKEEX-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vivo ADAARN Nc1cccc2c1CCC2 1708013 169297527 /nfs/dbraw/zinc/29/75/27/169297527.db2.gz RXTJLDXSGNEJIT-UHFFFAOYSA-N 0 0 133.194 1.758 50 0 in-vitro ADAARN Nc1cccc2cncc(F)c12 97758412 169297535 /nfs/dbraw/zinc/29/75/35/169297535.db2.gz WSUBMVBAMAKLFM-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1cccc2c1CCC2=O 30678160 169297557 /nfs/dbraw/zinc/29/75/57/169297557.db2.gz HCPYYLKYVRPDKI-UHFFFAOYSA-N 0 0 147.177 1.398 50 0 in-vitro ADAARN Nc1cccc2c1NCCC2 2563262 169297563 /nfs/dbraw/zinc/29/75/63/169297563.db2.gz LILSBXJJIIFDGR-UHFFFAOYSA-N 0 0 148.209 1.627 50 0 in-vitro ADAARN Nc1cccc2[nH]c(=O)ccc12 34727195 169297565 /nfs/dbraw/zinc/29/75/65/169297565.db2.gz DANDEJPAZFBPAS-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1cccc2c1OC(F)(F)O2 2569255 169297569 /nfs/dbraw/zinc/29/75/69/169297569.db2.gz RXIKYXZKSIARLN-UHFFFAOYSA-N 0 0 173.118 1.590 50 0 in-vitro ADAARN Nc1cccc2c1C[C@H](O)CC2 40435206 169297573 /nfs/dbraw/zinc/29/75/73/169297573.db2.gz SSTODPPMEPQZQJ-MRVPVSSYSA-N 0 0 163.220 1.118 50 0 ADAARN Nc1cccc2ncoc12 41166883 169297580 /nfs/dbraw/zinc/29/75/80/169297580.db2.gz RYXAABPGJZPRIP-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 in-vitro ADAARN Nc1cccc2c1COCC2 24624364 169297584 /nfs/dbraw/zinc/29/75/84/169297584.db2.gz HEVXHQFCCQUZKM-UHFFFAOYSA-N 0 0 149.193 1.342 50 0 ADAARN Nc1cccc2c1NCCO2 24625903 169297589 /nfs/dbraw/zinc/29/75/89/169297589.db2.gz GJLKGXYBKGTDRZ-UHFFFAOYSA-N 0 0 150.181 1.073 50 0 in-vitro ADAARN Nc1cccc2cncnc12 21987234 169297590 /nfs/dbraw/zinc/29/75/90/169297590.db2.gz PDLQGOYYXRNZOD-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cccc2ccc(=O)[nH]c12 39597875 169297596 /nfs/dbraw/zinc/29/75/96/169297596.db2.gz RYXAGNHPWGDUPR-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 ADAARN Nc1cccc2c1CCC(=O)N2 62151841 169297621 /nfs/dbraw/zinc/29/76/21/169297621.db2.gz RQHMSLUJYYOUKP-UHFFFAOYSA-N 0 0 162.192 1.154 50 0 in-vitro ADAARN Nc1cccc2c1C[N@@H+](C1CC1)C2 11730925 169297634 /nfs/dbraw/zinc/29/76/34/169297634.db2.gz BTCXFXOOPSRUDX-UHFFFAOYSA-N 0 0 174.247 1.747 50 0 in-vitro ADAARN Nc1cccc2c1C(=O)N(C1CC1)C2 98213963 169297684 /nfs/dbraw/zinc/29/76/84/169297684.db2.gz POLZYSFJYBGEJJ-UHFFFAOYSA-N 0 0 188.230 1.387 50 0 ADAARN Nc1cccc2c1CCCO2 24624751 169297698 /nfs/dbraw/zinc/29/76/98/169297698.db2.gz GKJBMBKESIBFHQ-UHFFFAOYSA-N 0 0 149.193 1.594 50 0 ADAARN Nc1cccc2c1CCOC2 24624342 169297718 /nfs/dbraw/zinc/29/77/18/169297718.db2.gz OIOQNFRDNGFQDN-UHFFFAOYSA-N 0 0 149.193 1.342 50 0 ADAARN Nc1cccc2c1C(=O)N=NC2=O 5581279 169297726 /nfs/dbraw/zinc/29/77/26/169297726.db2.gz IQFKNYLTBAWCKN-UHFFFAOYSA-N 0 0 175.147 1.015 50 0 ADAARN Nc1cccc2nsnc12 161237 169297743 /nfs/dbraw/zinc/29/77/43/169297743.db2.gz DRLGIZIAMHIQHL-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1cccc([C@H](O)C(F)(F)F)c1 96190555 169297749 /nfs/dbraw/zinc/29/77/49/169297749.db2.gz VKCAHWLBIDYPNC-ZETCQYMHSA-N 0 0 191.152 1.865 50 0 ADAARN Nc1cccc2cc(O)cnc12 90193149 169297753 /nfs/dbraw/zinc/29/77/53/169297753.db2.gz GLVURCUKRZAGQN-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 in-vitro ADAARN Nc1cccc2c1CN(C1CC1)C2=O 58019279 169297755 /nfs/dbraw/zinc/29/77/55/169297755.db2.gz XMPBOOFZIFCXRU-UHFFFAOYSA-N 0 0 188.230 1.387 50 0 ADAARN Nc1ccccc1 17886255 169297762 /nfs/dbraw/zinc/29/77/62/169297762.db2.gz PAYRUJLWNCNPSJ-UHFFFAOYSA-N 0 0 93.129 1.269 50 0 endogenous,in-man ADAARN Nc1cccc2c1NCC2 39122350 169297769 /nfs/dbraw/zinc/29/77/69/169297769.db2.gz BZJFJABOZCGZDD-UHFFFAOYSA-N 0 0 134.182 1.237 50 0 in-vitro ADAARN Nc1cccc2ncc(F)cc12 5161758 169297774 /nfs/dbraw/zinc/29/77/74/169297774.db2.gz QXOIWROBEFMORO-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1cccc2c1OCC[C@H]2O 83254943 169297778 /nfs/dbraw/zinc/29/77/78/169297778.db2.gz SZKMJARZEJFPTN-MRVPVSSYSA-N 0 0 165.192 1.085 50 0 in-vitro ADAARN Nc1cccc2c1CCCC2=O 75544907 169297794 /nfs/dbraw/zinc/29/77/94/169297794.db2.gz MGMLEKRIIOQCIJ-UHFFFAOYSA-N 0 0 161.204 1.788 50 0 in-vitro ADAARN Nc1cccc2c1CCCN2 24624665 169297796 /nfs/dbraw/zinc/29/77/96/169297796.db2.gz WOHCILOGDCVXRE-UHFFFAOYSA-N 0 0 148.209 1.627 50 0 in-vitro ADAARN Nc1cccc2c1COC2 34066701 169297818 /nfs/dbraw/zinc/29/78/18/169297818.db2.gz QYLMUORJBFEXRD-UHFFFAOYSA-N 0 0 135.166 1.299 50 0 in-vitro ADAARN Nc1cccc2c(=O)[nH]ccc12 3871459 169297830 /nfs/dbraw/zinc/29/78/30/169297830.db2.gz SVASVGVAQIVSEZ-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vivo ADAARN Nc1cccc2cc[nH]c(=O)c12 34580014 169297837 /nfs/dbraw/zinc/29/78/37/169297837.db2.gz UXMPRYSFGIABNF-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN Nc1cccc2c1OCC[C@@H]2O 83254939 169297895 /nfs/dbraw/zinc/29/78/95/169297895.db2.gz SZKMJARZEJFPTN-QMMMGPOBSA-N 0 0 165.192 1.085 50 0 in-vitro ADAARN Nc1cccc2cnsc12 3643266 169297896 /nfs/dbraw/zinc/29/78/96/169297896.db2.gz NEROCZWWNXWPOV-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1cccc2c1CCN2 38292365 169297898 /nfs/dbraw/zinc/29/78/98/169297898.db2.gz MXXKDNVTCQXXHU-UHFFFAOYSA-N 0 0 134.182 1.237 50 0 in-vitro ADAARN Nc1cccc2scnc12 1688658 169297899 /nfs/dbraw/zinc/29/78/99/169297899.db2.gz DUGYIAXAVYWYOR-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cccc2ncc(O)cc12 215773652 169297900 /nfs/dbraw/zinc/29/79/00/169297900.db2.gz YMXQIJJAGDBYPH-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1cccc2nccnc12 332652 169297903 /nfs/dbraw/zinc/29/79/03/169297903.db2.gz SAAYZFAHJFPOHZ-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cccc([C@H]2CCC(=O)N2)c1 145963829 169297907 /nfs/dbraw/zinc/29/79/07/169297907.db2.gz LAULYXTUHMXWOU-SECBINFHSA-N 0 0 176.219 1.220 50 0 ADAARN Nc1cccc2ncccc12 404292 169297908 /nfs/dbraw/zinc/29/79/08/169297908.db2.gz XMIAFAKRAAMSGX-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1cccc2c[nH]nc12 112557 169297911 /nfs/dbraw/zinc/29/79/11/169297911.db2.gz OTFFCAGPSWJBDK-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cccc2cnoc12 82836803 169297918 /nfs/dbraw/zinc/29/79/18/169297918.db2.gz YQTMYTBXEPKNOP-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1cccc2n[nH]cc12 169219 169297926 /nfs/dbraw/zinc/29/79/26/169297926.db2.gz MDELYEBAXHZXLZ-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cccc2[nH]ccc12 153904 169297946 /nfs/dbraw/zinc/29/79/46/169297946.db2.gz LUNUNJFSHKSXGQ-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Nc1cccc2[nH]nc(Cl)c12 14985939 169297952 /nfs/dbraw/zinc/29/79/52/169297952.db2.gz HNLMMCOMDHTWKG-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cccc2c1OCCC2=O 62498510 169297955 /nfs/dbraw/zinc/29/79/55/169297955.db2.gz MNTDTOWNMVZUMU-UHFFFAOYSA-N 0 0 163.176 1.234 50 0 in-vitro ADAARN Nc1cccc2[nH]cnc12 112552 169297977 /nfs/dbraw/zinc/29/79/77/169297977.db2.gz NZJKEQFPRPAEPO-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cccc2c1NC(=O)CC2 39597877 169297993 /nfs/dbraw/zinc/29/79/93/169297993.db2.gz AJRKQKPZYJGOKR-UHFFFAOYSA-N 0 0 162.192 1.154 50 0 in-vitro ADAARN Nc1cccc2ncncc12 78013624 169298001 /nfs/dbraw/zinc/29/80/01/169298001.db2.gz KWHDQPVGKVPPPS-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cccc2c(Cl)n[nH]c12 89195759 169298005 /nfs/dbraw/zinc/29/80/05/169298005.db2.gz INNKUCJPAUKEPR-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cccc2c1OCCC2 24626224 169298010 /nfs/dbraw/zinc/29/80/10/169298010.db2.gz ILXAZFRYAXWHNA-UHFFFAOYSA-N 0 0 149.193 1.594 50 0 in-vitro ADAARN Nc1cccc2cc[nH]c12 2389399 169298021 /nfs/dbraw/zinc/29/80/21/169298021.db2.gz WTFWZOSMUGZKNZ-UHFFFAOYSA-N 0 0 132.166 1.750 50 0 in-vitro ADAARN Nc1cccc2ocnc12 1395473 169298033 /nfs/dbraw/zinc/29/80/33/169298033.db2.gz DXNCTLORAFZVGQ-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 in-vitro ADAARN Nc1cccc2ncsc12 39235244 169298081 /nfs/dbraw/zinc/29/80/81/169298081.db2.gz ZWUIKHROIQRWGT-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1ccccc1-c1cc(CO)[nH]n1 35323187 169298084 /nfs/dbraw/zinc/29/80/84/169298084.db2.gz OEVHZSDDUAPTGG-UHFFFAOYSA-N 0 0 189.218 1.151 50 0 in-vitro ADAARN Nc1ccccc1CCCO 1666619 169298228 /nfs/dbraw/zinc/29/82/28/169298228.db2.gz DXAZQYFSQMFTIP-UHFFFAOYSA-N 0 0 151.209 1.194 50 0 ADAARN Nc1ccccc1-c1cnco1 4271694 169298255 /nfs/dbraw/zinc/29/82/55/169298255.db2.gz UZPQWOKKMYUKNI-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ccccc1OC[C@@H]1CCCO1 4343580 169298269 /nfs/dbraw/zinc/29/82/69/169298269.db2.gz KTCZQGIGKHJVGO-VIFPVBQESA-N 0 0 193.246 1.827 50 0 in-vitro ADAARN Nc1ccccc1OCCCO 36925292 169298271 /nfs/dbraw/zinc/29/82/71/169298271.db2.gz HLAYFCOBZAWOII-UHFFFAOYSA-N 0 0 167.208 1.030 50 0 ADAARN Nc1ccccc1O[C@@H]1CCOC1 75353320 169298293 /nfs/dbraw/zinc/29/82/93/169298293.db2.gz XJVZNNDBFBWNFM-MRVPVSSYSA-N 0 0 179.219 1.437 50 0 in-vitro ADAARN Nc1ccccc1C1OCCO1 1868283 169298325 /nfs/dbraw/zinc/29/83/25/169298325.db2.gz IAWUUJITIDANOQ-UHFFFAOYSA-N 0 0 165.192 1.314 50 0 in-vitro ADAARN Nc1ccccc1C(=O)c1ccncc1 34204402 169298335 /nfs/dbraw/zinc/29/83/35/169298335.db2.gz MOPYXHGIWARXCY-UHFFFAOYSA-N 0 0 198.225 1.895 50 0 in-vitro ADAARN Nc1ccccc1N1CCCC1=O 3888874 169298354 /nfs/dbraw/zinc/29/83/54/169298354.db2.gz OFWIPSFSNBNOQC-UHFFFAOYSA-N 0 0 176.219 1.396 50 0 in-vitro ADAARN Nc1ccccc1CN1CCOCC1 19391309 169298356 /nfs/dbraw/zinc/29/83/56/169298356.db2.gz BNBJMXCRCHPDIG-UHFFFAOYSA-N 0 0 192.262 1.101 50 0 in-vitro ADAARN Nc1ccccc1OC1CCOCC1 12370463 169298424 /nfs/dbraw/zinc/29/84/24/169298424.db2.gz CLGPZXHLRKSEDD-UHFFFAOYSA-N 0 0 193.246 1.827 50 0 in-vitro ADAARN Nc1ccccc1-c1cn[nH]c1 70994375 169298464 /nfs/dbraw/zinc/29/84/64/169298464.db2.gz WAAANSCCPITGMD-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccccc1O[C@H]1CCOC1 75353321 169298473 /nfs/dbraw/zinc/29/84/73/169298473.db2.gz XJVZNNDBFBWNFM-QMMMGPOBSA-N 0 0 179.219 1.437 50 0 in-vitro ADAARN Nc1ccccc1-c1nnco1 15021998 169298487 /nfs/dbraw/zinc/29/84/87/169298487.db2.gz UXBNRVLITCYWTQ-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1ccccc1C(=O)c1ccccn1 2512846 169298547 /nfs/dbraw/zinc/29/85/47/169298547.db2.gz WEWXXYDHYCDEKY-UHFFFAOYSA-N 0 0 198.225 1.895 50 0 ADAARN Nc1ccccc1OC[C@H]1CCCO1 4343581 169298579 /nfs/dbraw/zinc/29/85/79/169298579.db2.gz KTCZQGIGKHJVGO-SECBINFHSA-N 0 0 193.246 1.827 50 0 in-vitro ADAARN Nc1ccccc1Cn1ccnc1 19406587 169298582 /nfs/dbraw/zinc/29/85/82/169298582.db2.gz QTGCFYAOEWCKHO-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1ccccc1-n1ccnc1 355703 169298615 /nfs/dbraw/zinc/29/86/15/169298615.db2.gz HVECTIQVQPUSEX-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1ccccc1OCCF 72226352 169298618 /nfs/dbraw/zinc/29/86/18/169298618.db2.gz NTMMBOONJMBWKO-UHFFFAOYSA-N 0 0 155.172 1.617 50 0 in-vitro ADAARN Nc1ccccc1OC(F)F 528010 169298635 /nfs/dbraw/zinc/29/86/35/169298635.db2.gz CGNAIUUCOVWLLL-UHFFFAOYSA-N 0 0 159.135 1.870 50 0 in-vitro ADAARN Nc1ccccc1F 157599 169298656 /nfs/dbraw/zinc/29/86/56/169298656.db2.gz FTZQXOJYPFINKJ-UHFFFAOYSA-N 0 0 111.119 1.408 50 0 in-vivo ADAARN Nc1ccccc1-c1ncc[nH]1 34612249 169298663 /nfs/dbraw/zinc/29/86/63/169298663.db2.gz OHXHFXHOPMUAAK-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN Nc1ccccc1OCC(F)F 12395506 169298667 /nfs/dbraw/zinc/29/86/67/169298667.db2.gz BSGRCBDEPUIGKU-UHFFFAOYSA-N 0 0 173.162 1.913 50 0 in-vitro ADAARN Nc1ccccc1-c1ncno1 4973433 169298669 /nfs/dbraw/zinc/29/86/69/169298669.db2.gz AOGUAGWIHDMYIH-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 ADAARN Nc1ccccc1CC(=O)NC1CC1 20155712 169298676 /nfs/dbraw/zinc/29/86/76/169298676.db2.gz SNGKAKIDLUPAFA-UHFFFAOYSA-N 0 0 190.246 1.090 50 0 ADAARN Nc1ccccc1C1N=NC(=S)O1 6534140 169298690 /nfs/dbraw/zinc/29/86/90/169298690.db2.gz GTSDCSVJMSVSGX-UHFFFAOYSA-N 0 0 193.231 1.608 50 0 ADAARN Nc1ccccc1[C@@H](O)C(F)(F)F 90225779 169298712 /nfs/dbraw/zinc/29/87/12/169298712.db2.gz MEYKEXQUMCFNCS-SSDOTTSWSA-N 0 0 191.152 1.865 50 0 in-vitro ADAARN Nc1ccccc1[C@H](O)C(F)(F)F 90225778 169298731 /nfs/dbraw/zinc/29/87/31/169298731.db2.gz MEYKEXQUMCFNCS-ZETCQYMHSA-N 0 0 191.152 1.865 50 0 in-vitro ADAARN Nc1ccccc1C=O 4202514 169298753 /nfs/dbraw/zinc/29/87/53/169298753.db2.gz FXWFZIRWWNPPOV-UHFFFAOYSA-N 0 0 121.139 1.081 50 0 in-vitro ADAARN Nc1ccccc1-c1ncco1 39215762 169298773 /nfs/dbraw/zinc/29/87/73/169298773.db2.gz QACOLYQTPFGDLC-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ccccc1OC1COC1 71791883 169298781 /nfs/dbraw/zinc/29/87/81/169298781.db2.gz ZYDPAUQAFXSHAB-UHFFFAOYSA-N 0 0 165.192 1.046 50 0 ADAARN Nc1ccccc1-c1nc[nH]n1 6896574 169298783 /nfs/dbraw/zinc/29/87/83/169298783.db2.gz NYMHNGVJCDTDPP-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1ccccc1N1CCCC1 532010 169298789 /nfs/dbraw/zinc/29/87/89/169298789.db2.gz BFPUBGCFJMIZDF-UHFFFAOYSA-N 0 0 162.236 1.869 50 0 in-vitro ADAARN Nc1ccccc1N1CCOC1=O 19093507 169298808 /nfs/dbraw/zinc/29/88/08/169298808.db2.gz DXRJOYLGTIOAHA-UHFFFAOYSA-N 0 0 178.191 1.225 50 0 in-vitro ADAARN Nc1ccccc1Cl 164914 169298821 /nfs/dbraw/zinc/29/88/21/169298821.db2.gz AKCRQHGQIJBRMN-UHFFFAOYSA-N 0 0 127.574 1.922 50 0 ADAARN Nc1ccccc1Oc1ncccn1 21965766 169298832 /nfs/dbraw/zinc/29/88/32/169298832.db2.gz KBYJWCAPAJMLGB-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1ccccc1C(=O)N1CCCC1 106731 169298848 /nfs/dbraw/zinc/29/88/48/169298848.db2.gz AAHCONIDGZPHOL-UHFFFAOYSA-N 0 0 190.246 1.505 50 0 in-vitro ADAARN Nc1ccccc1-n1cccn1 161845 169298855 /nfs/dbraw/zinc/29/88/55/169298855.db2.gz UIYKQBXRFZCXFX-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1ccccc1-c1ccno1 34069782 169298867 /nfs/dbraw/zinc/29/88/67/169298867.db2.gz PYHMSJLBJJLMRU-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1ccccc1C(=O)NC1CC1 2505827 169298899 /nfs/dbraw/zinc/29/88/99/169298899.db2.gz YGCVNEQVUUMKJL-UHFFFAOYSA-N 0 0 176.219 1.161 50 0 in-vitro ADAARN Nc1ccccc1CN1CCCC1=O 19398962 169298943 /nfs/dbraw/zinc/29/89/43/169298943.db2.gz GHAXVPOXZNZZDD-UHFFFAOYSA-N 0 0 190.246 1.391 50 0 in-vitro ADAARN Nc1ccccc1NCCCO 37383153 169298959 /nfs/dbraw/zinc/29/89/59/169298959.db2.gz GZNFEOAHZBEZLE-UHFFFAOYSA-N 0 0 166.224 1.063 50 0 in-vitro ADAARN Nc1ccccc1C1=NCCO1 39184773 169298973 /nfs/dbraw/zinc/29/89/73/169298973.db2.gz FDLSEUGNQNFTFX-UHFFFAOYSA-N 0 0 162.192 1.046 50 0 in-vitro ADAARN Nc1ccccc1-c1ncccn1 71491506 169298993 /nfs/dbraw/zinc/29/89/93/169298993.db2.gz LLINQVYQJAQYON-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccccc1Cn1cccn1 19279100 169299004 /nfs/dbraw/zinc/29/90/04/169299004.db2.gz OSQOHYYOWHKCCE-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1ccccc1C1N=NC(=S)N1 7989029 169299006 /nfs/dbraw/zinc/29/90/06/169299006.db2.gz ZDDFXJUKACZJTP-UHFFFAOYSA-N 0 0 192.247 1.343 50 0 ADAARN Nc1ccccc1-c1cncnc1 16947473 169299041 /nfs/dbraw/zinc/29/90/41/169299041.db2.gz NVINBAORPLURBA-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccccc1NC1CC1 26515425 169299055 /nfs/dbraw/zinc/29/90/55/169299055.db2.gz SULWPWKTOPUXAS-UHFFFAOYSA-N 0 0 148.209 1.843 50 0 in-vitro ADAARN Nc1cccnc1NC1CCC1 52207383 169299161 /nfs/dbraw/zinc/29/91/61/169299161.db2.gz LOGOHOPDXAIFQW-UHFFFAOYSA-N 0 0 163.224 1.628 50 0 ADAARN Nc1ccn(Cc2cccc(F)c2)n1 2578490 169299181 /nfs/dbraw/zinc/29/91/81/169299181.db2.gz XOPASDJNVTZHCV-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1ccn(-c2ccccc2)c(=O)c1 25449 169299199 /nfs/dbraw/zinc/29/91/99/169299199.db2.gz UIHGAGBMEXCYBJ-UHFFFAOYSA-N 0 0 186.214 1.420 50 0 ADAARN Nc1cccnc1OC(F)F 91362284 169299215 /nfs/dbraw/zinc/29/92/15/169299215.db2.gz DWDLHRLEFAHRPR-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 ADAARN Nc1cccnc1-c1cccnc1 39168398 169299221 /nfs/dbraw/zinc/29/92/21/169299221.db2.gz NKXNFVKMCMRREI-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1ccnc(Br)c1N 42750068 169299241 /nfs/dbraw/zinc/29/92/41/169299241.db2.gz XXYYHVZFUOKDPI-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1cccnc1-c1ccccn1 34049694 169299262 /nfs/dbraw/zinc/29/92/62/169299262.db2.gz JQTIUAVTCSZFNT-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cccnc1Oc1cccnc1 34962970 169299270 /nfs/dbraw/zinc/29/92/70/169299270.db2.gz HDDSMIKELUOFMG-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1ccn(C2CCCC2)n1 12357777 169299274 /nfs/dbraw/zinc/29/92/74/169299274.db2.gz VCDGVQDVEOVWMY-UHFFFAOYSA-N 0 0 151.213 1.580 50 0 ADAARN Nc1ccnc(C(F)F)c1 213623852 169299293 /nfs/dbraw/zinc/29/92/93/169299293.db2.gz FLIYJBILJRGCLE-UHFFFAOYSA-N 0 0 144.124 1.601 50 0 ADAARN Nc1ccn(CCc2ccncc2)n1 37662884 169299297 /nfs/dbraw/zinc/29/92/97/169299297.db2.gz BJUWOZIYMXKHLN-UHFFFAOYSA-N 0 0 188.234 1.103 50 0 in-vitro ADAARN Nc1ccnc(-c2ccccn2)n1 27979632 169299299 /nfs/dbraw/zinc/29/92/99/169299299.db2.gz CRLLPKLYUMUJHY-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1cccnc1OC1CCOCC1 41043505 169299330 /nfs/dbraw/zinc/29/93/30/169299330.db2.gz KNMBWRWHUFZCAP-UHFFFAOYSA-N 0 0 194.234 1.222 50 0 ADAARN Nc1ccn(CCc2ccccn2)n1 37662406 169299354 /nfs/dbraw/zinc/29/93/54/169299354.db2.gz FIHPZMCVXQPBTG-UHFFFAOYSA-N 0 0 188.234 1.103 50 0 in-vitro ADAARN Nc1cccnc1OC1CCC1 50519003 169299364 /nfs/dbraw/zinc/29/93/64/169299364.db2.gz UTGQTONRWQTGRQ-UHFFFAOYSA-N 0 0 164.208 1.595 50 0 ADAARN Nc1ccnc(Cl)c1 19015383 169299367 /nfs/dbraw/zinc/29/93/67/169299367.db2.gz BLBDTBCGPHPIJK-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1cccnc1NC[C@H]1CCCO1 20278647 169299370 /nfs/dbraw/zinc/29/93/70/169299370.db2.gz QVBZCCXYDBDVRY-MRVPVSSYSA-N 0 0 193.250 1.255 50 0 ADAARN Nc1ccnc(C(F)(F)F)c1N 82869298 169299377 /nfs/dbraw/zinc/29/93/77/169299377.db2.gz UVPXDGMMAFWHMJ-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 ADAARN Nc1ccn(Cc2ccccc2F)n1 2578488 169299388 /nfs/dbraw/zinc/29/93/88/169299388.db2.gz WJLNDRKSXLMBKK-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1cccnc1N1CCCC1 20317302 169299393 /nfs/dbraw/zinc/29/93/93/169299393.db2.gz DPASXGNZPSLEBK-UHFFFAOYSA-N 0 0 163.224 1.264 50 0 ADAARN Nc1cccnc1-c1ccco1 4244134 169299397 /nfs/dbraw/zinc/29/93/97/169299397.db2.gz DWCCMIYSVGOBHC-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1cccnc1OCC1CCC1 67801419 169299408 /nfs/dbraw/zinc/29/94/08/169299408.db2.gz QSTQIIWAKTVTLX-UHFFFAOYSA-N 0 0 178.235 1.843 50 0 ADAARN Nc1ccnc(-c2ccncc2)n1 168741 169299482 /nfs/dbraw/zinc/29/94/82/169299482.db2.gz AFNZWLWIUXHAIW-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1ccnc(F)c1Br 96035912 169299510 /nfs/dbraw/zinc/29/95/10/169299510.db2.gz MIEKOWPVKITENR-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1ccn(Cc2ccc(F)cc2)n1 2388773 169299527 /nfs/dbraw/zinc/29/95/27/169299527.db2.gz BRLBWYABRIQTGX-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1ccnc(C(F)(F)F)n1 1685214 169299538 /nfs/dbraw/zinc/29/95/38/169299538.db2.gz XJHPDOAHPIXTPH-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1ccn(Cc2ccccc2)n1 1428538 169299546 /nfs/dbraw/zinc/29/95/46/169299546.db2.gz VSUXHXCLAWFAJR-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1ccnc(Cc2ccccc2)n1 1020125 169299547 /nfs/dbraw/zinc/29/95/47/169299547.db2.gz ATTMAZIMEUWSOA-UHFFFAOYSA-N 0 0 185.230 1.650 50 0 in-vitro ADAARN Nc1ccn(CC(F)(F)F)n1 12357564 169299548 /nfs/dbraw/zinc/29/95/48/169299548.db2.gz UBZAVFJKMPELPX-UHFFFAOYSA-N 0 0 165.118 1.028 50 0 in-vitro ADAARN Nc1cccnc1-c1ccncc1 34111666 169299561 /nfs/dbraw/zinc/29/95/61/169299561.db2.gz IKQJZDGOMAJPBG-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccnc(F)c1Cl 71256007 169299563 /nfs/dbraw/zinc/29/95/63/169299563.db2.gz BKHPSWYVEZDBIL-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Nc1ccnc(-c2ccccc2)n1 39221573 169299573 /nfs/dbraw/zinc/29/95/73/169299573.db2.gz KSFORUTXEPGVOW-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cccnc1NC1CC1 19850175 169299590 /nfs/dbraw/zinc/29/95/90/169299590.db2.gz QHUFORDTLJHGBU-UHFFFAOYSA-N 0 0 149.197 1.238 50 0 ADAARN Nc1ccnc(-c2cccnc2)n1 168758 169299595 /nfs/dbraw/zinc/29/95/95/169299595.db2.gz USBDVWRRXXQEOL-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1cccnc1OCC(F)F 88613642 169299705 /nfs/dbraw/zinc/29/97/05/169299705.db2.gz LAKFYIGVXSORKN-UHFFFAOYSA-N 0 0 174.150 1.308 50 0 in-vitro ADAARN Nc1ccn(Cc2ccsc2)n1 37418759 169299723 /nfs/dbraw/zinc/29/97/23/169299723.db2.gz YZLGIYFFTQQGHT-UHFFFAOYSA-N 0 0 179.248 1.575 50 0 in-vitro ADAARN Nc1ccnc(Cl)c1Cl 32201968 169299739 /nfs/dbraw/zinc/29/97/39/169299739.db2.gz DVUKWILERQFZFC-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1ccnc(Br)c1 19015174 169299747 /nfs/dbraw/zinc/29/97/47/169299747.db2.gz GNTGEMWEXKBWBX-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cccnc1C1CC1 95483685 169299790 /nfs/dbraw/zinc/29/97/90/169299790.db2.gz NGRGXPFVMHVYBT-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 ADAARN Nc1ccnc(Cl)c1F 77031546 169299806 /nfs/dbraw/zinc/29/98/06/169299806.db2.gz VUGYOFOYGPXOFL-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1ccnc(Cl)c1O 89157594 169299817 /nfs/dbraw/zinc/29/98/17/169299817.db2.gz RJCSGFKTKREJDU-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 in-vitro ADAARN Nc1cccnc1Br 330809 169299859 /nfs/dbraw/zinc/29/98/59/169299859.db2.gz HKDVVTLISGIPFE-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cccnc1OC(F)(F)F 98178559 169299900 /nfs/dbraw/zinc/29/99/00/169299900.db2.gz CUEOPNNIXGYENY-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 ADAARN Nc1ccnc(-c2cc(N)ccn2)c1 31519468 169299915 /nfs/dbraw/zinc/29/99/15/169299915.db2.gz WTHJTVKLMSJXEV-UHFFFAOYSA-N 0 0 186.218 1.308 50 0 in-vitro ADAARN Nc1ccnc(C2CCCC2)n1 44117062 169299937 /nfs/dbraw/zinc/29/99/37/169299937.db2.gz AJHXQZJGACQEDX-UHFFFAOYSA-N 0 0 163.224 1.716 50 0 in-vitro ADAARN Nc1cccnc1C(F)(F)F 38810116 169299940 /nfs/dbraw/zinc/29/99/40/169299940.db2.gz XZKZVCLLDKWOKM-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1cccs1 1708748 169299945 /nfs/dbraw/zinc/29/99/45/169299945.db2.gz GLQWRXYOTXRDNH-UHFFFAOYSA-N 0 0 99.158 1.330 50 0 in-vitro ADAARN Nc1ccnc(Cl)c1C=O 49587148 169299954 /nfs/dbraw/zinc/29/99/54/169299954.db2.gz TYTVKBHUNQMVRB-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 in-vitro ADAARN Nc1ccn(-c2ccc(F)cc2)n1 19732210 169299972 /nfs/dbraw/zinc/29/99/72/169299972.db2.gz ZLDCOALWOXLJQZ-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1cccnc1NCc1ccco1 20278617 169300007 /nfs/dbraw/zinc/30/00/07/169300007.db2.gz QWADAJYPTFRDBO-UHFFFAOYSA-N 0 0 189.218 1.869 50 0 ADAARN Nc1ccnc(-c2cncs2)n1 87575063 169300027 /nfs/dbraw/zinc/30/00/27/169300027.db2.gz JOJNYFKNYCSENB-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1ccn(CCC(F)(F)F)n1 70913359 169300045 /nfs/dbraw/zinc/30/00/45/169300045.db2.gz ZKJJVMJNPSUARF-UHFFFAOYSA-N 0 0 179.145 1.418 50 0 in-vitro ADAARN Nc1ccnc(C(F)(F)F)c1 31176427 169300075 /nfs/dbraw/zinc/30/00/75/169300075.db2.gz LYNBZRJTRHTSKI-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1ccn(C2CCCCC2)n1 11920278 169300088 /nfs/dbraw/zinc/30/00/88/169300088.db2.gz BRWKEHLYZRNYNX-UHFFFAOYSA-N 0 0 165.240 1.971 50 0 in-vitro ADAARN Nc1cccnc1Oc1ccncc1 263625074 169300111 /nfs/dbraw/zinc/30/01/11/169300111.db2.gz WMMAYQUGWNYTNE-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1cccnc1Cl 164466 169300118 /nfs/dbraw/zinc/30/01/18/169300118.db2.gz MEQBJJUWDCYIAB-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1cccnc1OCC(F)(F)F 12399111 169300127 /nfs/dbraw/zinc/30/01/27/169300127.db2.gz VQZONWZIMNWUQE-UHFFFAOYSA-N 0 0 192.140 1.605 50 0 ADAARN Nc1ccn(-c2ccccc2)n1 68824 169300132 /nfs/dbraw/zinc/30/01/32/169300132.db2.gz BQQFSUKXGGGGLV-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1cccnc1C1CCC1 95483709 169300139 /nfs/dbraw/zinc/30/01/39/169300139.db2.gz IAYAANHMSHPCRW-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1cccnc1NC[C@@H]1CCCO1 20278646 169300182 /nfs/dbraw/zinc/30/01/82/169300182.db2.gz QVBZCCXYDBDVRY-QMMMGPOBSA-N 0 0 193.250 1.255 50 0 ADAARN Nc1ccnn1Cc1ccco1 3426796 169300290 /nfs/dbraw/zinc/30/02/90/169300290.db2.gz CZTODPMGIIIPHN-UHFFFAOYSA-N 0 0 163.180 1.107 50 0 in-vitro ADAARN Nc1cn(C2CCC2)cn1 72193491 169300298 /nfs/dbraw/zinc/30/02/98/169300298.db2.gz SREHUUXQTPSTCE-UHFFFAOYSA-N 0 0 137.186 1.190 50 0 ADAARN Nc1ccnn1Cc1cccc(F)c1 19090082 169300432 /nfs/dbraw/zinc/30/04/32/169300432.db2.gz VDDFCXBMNZEGCT-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1ccnc(OCC2CC2)c1 43569521 169300484 /nfs/dbraw/zinc/30/04/84/169300484.db2.gz ITHGWHMNRBGFIK-UHFFFAOYSA-N 0 0 164.208 1.453 50 0 ADAARN Nc1cn2cc(Cl)ccc2n1 69476308 169300501 /nfs/dbraw/zinc/30/05/01/169300501.db2.gz ZGLIWZSUORDLNM-UHFFFAOYSA-N 0 0 167.599 1.570 50 0 in-vitro ADAARN Nc1cnc(-c2ccccc2)cn1 12357236 169300533 /nfs/dbraw/zinc/30/05/33/169300533.db2.gz KJAKXVBZQBPPOB-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ccnc2ccc(F)cc12 2548526 169300570 /nfs/dbraw/zinc/30/05/70/169300570.db2.gz HDANYIGFTBVIBA-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1ccnn1Cc1ccsc1 4206193 169300588 /nfs/dbraw/zinc/30/05/88/169300588.db2.gz NDWSUFOXJFBUHN-UHFFFAOYSA-N 0 0 179.248 1.575 50 0 in-vitro ADAARN Nc1ccnn1C[C@@H]1CC=CCC1 19090075 169300613 /nfs/dbraw/zinc/30/06/13/169300613.db2.gz LADCMDDDHRHNGR-SECBINFHSA-N 0 0 177.251 1.822 50 0 in-vitro ADAARN Nc1ccncc1Br 19015182 169300614 /nfs/dbraw/zinc/30/06/14/169300614.db2.gz DDQYSZWFFXOXER-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1ccnn1C1CCC1 23905239 169300660 /nfs/dbraw/zinc/30/06/60/169300660.db2.gz AQVBPLARFOVVQX-UHFFFAOYSA-N 0 0 137.186 1.190 50 0 ADAARN Nc1cn(CC2CCC2)cn1 98213745 169300668 /nfs/dbraw/zinc/30/06/68/169300668.db2.gz DYAXICMFAFFCBG-UHFFFAOYSA-N 0 0 151.213 1.265 50 0 ADAARN Nc1ccnc2ccoc12 38534099 169300682 /nfs/dbraw/zinc/30/06/82/169300682.db2.gz PUTFLLAMOPARNC-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1ccnn1C[C@H]1CC=CCC1 19090072 169300708 /nfs/dbraw/zinc/30/07/08/169300708.db2.gz LADCMDDDHRHNGR-VIFPVBQESA-N 0 0 177.251 1.822 50 0 in-vitro ADAARN Nc1ccncc1Cl 333066 169300727 /nfs/dbraw/zinc/30/07/27/169300727.db2.gz KJBKPRMEMJKXDV-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1ccnc(OCC(F)(F)F)c1 43569350 169300756 /nfs/dbraw/zinc/30/07/56/169300756.db2.gz FIEMTHIQXMLNBX-UHFFFAOYSA-N 0 0 192.140 1.605 50 0 in-vitro ADAARN Nc1ccnc(Oc2ccccc2)n1 75260844 169300763 /nfs/dbraw/zinc/30/07/63/169300763.db2.gz UANYAEMYXKVZHS-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1ccnn1-c1ccccc1F 12395950 169300794 /nfs/dbraw/zinc/30/07/94/169300794.db2.gz FBBAKYJYWFXPGK-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 ADAARN Nc1cnc(-c2cccc(O)c2)nc1 34961961 169300799 /nfs/dbraw/zinc/30/07/99/169300799.db2.gz SOXOFIUPGPZREF-UHFFFAOYSA-N 0 0 187.202 1.431 50 0 in-vitro ADAARN Nc1ccnn1CCc1ccccc1 19260804 169300801 /nfs/dbraw/zinc/30/08/01/169300801.db2.gz HTOHPWARVBNKCX-UHFFFAOYSA-N 0 0 187.246 1.708 50 0 in-vitro ADAARN Nc1ccnn1C1CCCC1 794105 169300824 /nfs/dbraw/zinc/30/08/24/169300824.db2.gz AFGOKLFLQUOZEQ-UHFFFAOYSA-N 0 0 151.213 1.580 50 0 ADAARN Nc1ccnn1-c1cccc(F)c1 42325665 169300867 /nfs/dbraw/zinc/30/08/67/169300867.db2.gz MZJNZHUWJXPVJJ-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1ccnc(OC(F)F)c1 91362286 169300878 /nfs/dbraw/zinc/30/08/78/169300878.db2.gz ANSJJZVEYXIANC-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 in-vitro ADAARN Nc1ccnn1Cc1cccs1 3399149 169300904 /nfs/dbraw/zinc/30/09/04/169300904.db2.gz KFEVMOCBDLBBKX-UHFFFAOYSA-N 0 0 179.248 1.575 50 0 in-vitro ADAARN Nc1ccnn1CC1CCC1 87584671 169300905 /nfs/dbraw/zinc/30/09/05/169300905.db2.gz DCIQMNJIOUBKLN-UHFFFAOYSA-N 0 0 151.213 1.265 50 0 in-vitro ADAARN Nc1ccnc2ccncc12 19801117 169300913 /nfs/dbraw/zinc/30/09/13/169300913.db2.gz XQOHGKZCTXPHMB-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccnc2[nH]ccc12 14401132 169300952 /nfs/dbraw/zinc/30/09/52/169300952.db2.gz RCWISWVYKNLXHC-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1ccnn1CC(F)(F)F 79387544 169300956 /nfs/dbraw/zinc/30/09/56/169300956.db2.gz GZOALQBFRPTQPI-UHFFFAOYSA-N 0 0 165.118 1.028 50 0 ADAARN Nc1ccnc2cnccc12 24602417 169300978 /nfs/dbraw/zinc/30/09/78/169300978.db2.gz PHFKUTFUFKZJMV-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1ccsc1 2510647 169300986 /nfs/dbraw/zinc/30/09/86/169300986.db2.gz DKGYESBFCGKOJC-UHFFFAOYSA-N 0 0 99.158 1.330 50 0 in-vitro ADAARN Nc1ccnn1Cc1ccccc1 807913 169301008 /nfs/dbraw/zinc/30/10/08/169301008.db2.gz CJDYNUBRSBSSJU-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1ccnc(OC(F)(F)F)c1 98178558 169301044 /nfs/dbraw/zinc/30/10/44/169301044.db2.gz ROJLSHKWMMUBFU-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 ADAARN Nc1ccnn1Cc1ccc(F)cc1 14988456 169301055 /nfs/dbraw/zinc/30/10/55/169301055.db2.gz RWCBQHWPRZCNCG-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1ccsc1Cl 80601832 169301110 /nfs/dbraw/zinc/30/11/10/169301110.db2.gz HJXVBYWTBWFDHZ-UHFFFAOYSA-N 0 0 133.603 1.984 50 0 in-vitro ADAARN Nc1ccnc2ccsc12 34087844 169301145 /nfs/dbraw/zinc/30/11/45/169301145.db2.gz CWXZEXZFHGYYCD-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1ccnn1Cc1ccccc1F 19392567 169301148 /nfs/dbraw/zinc/30/11/48/169301148.db2.gz FAWKBOJEHYLCLI-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1cn(Cc2ccccc2)cn1 13354644 169301157 /nfs/dbraw/zinc/30/11/57/169301157.db2.gz XHUPXWTZLUZOGM-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 ADAARN Nc1ccnn1-c1ccc(F)cc1 12395659 169301163 /nfs/dbraw/zinc/30/11/63/169301163.db2.gz KOTZBCKOEKMKPE-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 in-vitro ADAARN Nc1c[nH]nc1C(F)(F)F 43299016 169301176 /nfs/dbraw/zinc/30/11/76/169301176.db2.gz DUICMNHYJPXUBT-UHFFFAOYSA-N 0 0 151.091 1.011 50 0 ADAARN Nc1ccnn1CCC(F)(F)F 71791901 169301188 /nfs/dbraw/zinc/30/11/88/169301188.db2.gz OZXDXRWOBIASPL-UHFFFAOYSA-N 0 0 179.145 1.418 50 0 ADAARN Nc1cn(-c2ccccc2)cn1 66054566 169301193 /nfs/dbraw/zinc/30/11/93/169301193.db2.gz POFSKATYJIOBBK-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1cc[nH+]c2ccc(C(=O)[O-])cc12 39083375 169301195 /nfs/dbraw/zinc/30/11/95/169301195.db2.gz ZWKORIJRNJCIJA-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN Nc1ccnn1-c1ccccc1 270777 169301210 /nfs/dbraw/zinc/30/12/10/169301210.db2.gz ZVNYYNAAEVZNDW-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1cnc(-c2cccc(F)c2)nc1 36379561 169301216 /nfs/dbraw/zinc/30/12/16/169301216.db2.gz AIHATZXQZIYIPB-UHFFFAOYSA-N 0 0 189.193 1.865 50 0 in-vitro ADAARN Nc1ccnc2cccnc12 16698239 169301222 /nfs/dbraw/zinc/30/12/22/169301222.db2.gz KFAJXZVDBVRZRC-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ccnn1C1CCCCC1 809979 169301237 /nfs/dbraw/zinc/30/12/37/169301237.db2.gz PTQWQGFQOJOBJK-UHFFFAOYSA-N 0 0 165.240 1.971 50 0 in-vitro ADAARN Nc1cnc(F)c(Br)c1 16159755 169301311 /nfs/dbraw/zinc/30/13/11/169301311.db2.gz YNQHWPMLZHWUOA-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1cnc2ccccc2c1 39224 169301323 /nfs/dbraw/zinc/30/13/23/169301323.db2.gz SVNCRRZKBNSMIV-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1cnc(CC2CC2)nc1 87580481 169301365 /nfs/dbraw/zinc/30/13/65/169301365.db2.gz APPNEMHTNHIUNU-UHFFFAOYSA-N 0 0 149.197 1.011 50 0 in-vitro ADAARN Nc1cnc(OCC2CCC2)nc1 98214066 169301426 /nfs/dbraw/zinc/30/14/26/169301426.db2.gz ZRFUAMQCHQZFDP-UHFFFAOYSA-N 0 0 179.223 1.238 50 0 ADAARN Nc1cnc(NC2CCC2)nc1 52207350 169301445 /nfs/dbraw/zinc/30/14/45/169301445.db2.gz YKIOVDUIXKIBLZ-UHFFFAOYSA-N 0 0 164.212 1.023 50 0 ADAARN Nc1cnc(C(F)(F)F)cn1 39614283 169301517 /nfs/dbraw/zinc/30/15/17/169301517.db2.gz ILDRNIDSVAZBMZ-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1cnc2c(C3CCC3)cnn2c1 98213910 169301524 /nfs/dbraw/zinc/30/15/24/169301524.db2.gz BILQVLWRFQLOIS-UHFFFAOYSA-N 0 0 188.234 1.579 50 0 ADAARN Nc1c[nH]c(C(F)(F)F)cc1=O 71864150 169301547 /nfs/dbraw/zinc/30/15/47/169301547.db2.gz HGRBXDHMWGUDPV-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1cnc2ccsc2c1 39048538 169301551 /nfs/dbraw/zinc/30/15/51/169301551.db2.gz ZEPHVTQYZYJBCT-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1cnc(Cl)c(Cl)c1 8698162 169301561 /nfs/dbraw/zinc/30/15/61/169301561.db2.gz XTCHZNJJTQACES-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cnc(Br)c(F)c1 98073376 169301570 /nfs/dbraw/zinc/30/15/70/169301570.db2.gz DDJLNVAJTGIWNJ-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 ADAARN Nc1c[nH]c2cc(=O)ccc-2c1 91692925 169301609 /nfs/dbraw/zinc/30/16/09/169301609.db2.gz BVKSFMYHFUNMLM-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 in-vitro ADAARN Nc1cnc(Br)s1 72204558 169301627 /nfs/dbraw/zinc/30/16/27/169301627.db2.gz WENPEUMWCGMXKL-UHFFFAOYSA-N 0 0 179.042 1.488 50 0 ADAARN Nc1cnc2ccc(O)cc2c1 39060382 169301635 /nfs/dbraw/zinc/30/16/35/169301635.db2.gz LDCBQRZNYYAODD-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1cnc(Cl)cc1F 224165628 169301653 /nfs/dbraw/zinc/30/16/53/169301653.db2.gz KGUUDRZNBQPRGN-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1cnc2cccc(F)c2c1 38665479 169301663 /nfs/dbraw/zinc/30/16/63/169301663.db2.gz LTGMFMNPSYGOGG-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cnc2n[nH]c(C3CC3)c2c1 82399386 169301697 /nfs/dbraw/zinc/30/16/97/169301697.db2.gz XLUCOJFGPLYLKB-UHFFFAOYSA-N 0 0 174.207 1.418 50 0 ADAARN Nc1cnc(-c2ccccc2)nc1 284082 169301763 /nfs/dbraw/zinc/30/17/63/169301763.db2.gz YUPYDSQWLFBBJJ-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cnc2[nH]ccc2c1F 39088435 169301773 /nfs/dbraw/zinc/30/17/73/169301773.db2.gz QKHFKALFJRELSY-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1cnc(C2CCC2)nc1 72192042 169301824 /nfs/dbraw/zinc/30/18/24/169301824.db2.gz SUYUPUXYACCYHP-UHFFFAOYSA-N 0 0 149.197 1.326 50 0 ADAARN Nc1cnc2cc(F)ccc2c1 39088963 169301835 /nfs/dbraw/zinc/30/18/35/169301835.db2.gz VWSBZKXHUMMXCN-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cnc2cc(C3CC3)nn2c1 71467825 169301848 /nfs/dbraw/zinc/30/18/48/169301848.db2.gz WYYRERHSUZELCK-UHFFFAOYSA-N 0 0 174.207 1.189 50 0 ADAARN Nc1cnc(Cl)cc1Cl 330804 169301873 /nfs/dbraw/zinc/30/18/73/169301873.db2.gz FBGVTWONYOCYGA-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cnc2cccnc2c1 32188793 169301875 /nfs/dbraw/zinc/30/18/75/169301875.db2.gz QTNIZGZNNIWTGC-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cnc(Br)cc1N 35569825 169301889 /nfs/dbraw/zinc/30/18/89/169301889.db2.gz XCVAQMLOGLDTNX-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1cnc2c(F)cccc2c1 58573976 169301897 /nfs/dbraw/zinc/30/18/97/169301897.db2.gz ZXZAQZWSGSBUNR-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cnc2c(C3CC3)cnn2c1 95483708 169301901 /nfs/dbraw/zinc/30/19/01/169301901.db2.gz ASGWGZPIHIHSDP-UHFFFAOYSA-N 0 0 174.207 1.189 50 0 ADAARN Nc1cnc(C(F)(F)F)s1 75404262 169301905 /nfs/dbraw/zinc/30/19/05/169301905.db2.gz GYNHFFHGWBAGTP-UHFFFAOYSA-N 0 0 168.143 1.744 50 0 ADAARN Nc1cnc(-c2ccccc2)o1 71495625 169301909 /nfs/dbraw/zinc/30/19/09/169301909.db2.gz FVNFBJXRQWVSGR-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1cnc(-c2cccnc2)nc1 36895493 169301929 /nfs/dbraw/zinc/30/19/29/169301929.db2.gz GVGDTGFCLWLCHA-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN Nc1cnc2cc[nH]c2c1 14401123 169301938 /nfs/dbraw/zinc/30/19/38/169301938.db2.gz ZURXBXYCBASGBD-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cnc2cnccc2c1 39119725 169301939 /nfs/dbraw/zinc/30/19/39/169301939.db2.gz GXCHLHFGRITRCJ-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cnc(Cl)c(F)c1 71863703 169301940 /nfs/dbraw/zinc/30/19/40/169301940.db2.gz HAZMBQGWYYGRES-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1cnc(NCC(F)(F)F)nc1 40455311 169301952 /nfs/dbraw/zinc/30/19/52/169301952.db2.gz DNKJGXYIUDKWAV-UHFFFAOYSA-N 0 0 192.144 1.033 50 0 ADAARN Nc1cnc2ccccc2n1 1683294 169301962 /nfs/dbraw/zinc/30/19/62/169301962.db2.gz YOWAEZWWQFSEJD-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cnc2c(O)cccc2c1 91692923 169301965 /nfs/dbraw/zinc/30/19/65/169301965.db2.gz CHYHTAKZXPWRHO-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1cnc(F)c(Cl)c1 95763768 169301969 /nfs/dbraw/zinc/30/19/69/169301969.db2.gz DFGHXBVWEYMWHZ-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Nc1cnc(Cl)nc1Cl 1556048 169301986 /nfs/dbraw/zinc/30/19/86/169301986.db2.gz RINHVELYMZLXIW-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1cnc(C2CC2)nc1Cl 66054614 169302000 /nfs/dbraw/zinc/30/20/00/169302000.db2.gz GPGUZBZOWQQPPF-UHFFFAOYSA-N 0 0 169.615 1.590 50 0 ADAARN Nc1cnc(N)c(Br)c1 19943157 169302009 /nfs/dbraw/zinc/30/20/09/169302009.db2.gz YJENCMIONVUOCW-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1cnc(Cl)cc1C=O 95642387 169302012 /nfs/dbraw/zinc/30/20/12/169302012.db2.gz KDFYRFSJTMGUEL-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 ADAARN Nc1cnc2c(c1)CCC2 18531776 169302038 /nfs/dbraw/zinc/30/20/38/169302038.db2.gz KFHTWJPYTFRDLO-UHFFFAOYSA-N 0 0 134.182 1.153 50 0 in-vitro ADAARN Nc1cnc2[nH]ccc2c1 6643328 169302050 /nfs/dbraw/zinc/30/20/50/169302050.db2.gz PLWBENCHEUFMTN-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cnc2cccc(O)c2c1 91692888 169302052 /nfs/dbraw/zinc/30/20/52/169302052.db2.gz VMEDORXRXKSRNC-UHFFFAOYSA-N 0 0 160.176 1.523 50 0 ADAARN Nc1cnc2c(c1)CCCC2 39048312 169302055 /nfs/dbraw/zinc/30/20/55/169302055.db2.gz YAUWAMCOBNCBCD-UHFFFAOYSA-N 0 0 148.209 1.543 50 0 in-vitro ADAARN Nc1cnc2ccc(F)cc2c1 33464498 169302065 /nfs/dbraw/zinc/30/20/65/169302065.db2.gz UIOIFHDOGTUFBG-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cnc(-c2cccnc2)s1 44121545 169302117 /nfs/dbraw/zinc/30/21/17/169302117.db2.gz MUNKBMPBTNZCTE-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1cnc2cc(C3CCC3)nn2c1 71467831 169302119 /nfs/dbraw/zinc/30/21/19/169302119.db2.gz FDPXDLKGZZFEDS-UHFFFAOYSA-N 0 0 188.234 1.579 50 0 ADAARN Nc1cnc(N)c(F)c1C(F)(F)F 19735234 169302133 /nfs/dbraw/zinc/30/21/33/169302133.db2.gz SMAJZLPBXNXMJE-UHFFFAOYSA-N 0 0 195.119 1.404 50 0 in-vitro ADAARN Nc1cnc(C(F)(F)F)cc1N 71255796 169302187 /nfs/dbraw/zinc/30/21/87/169302187.db2.gz ZXYMLNXDEYTMJX-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 in-vitro ADAARN Nc1cnc(NC2CCCC2)nc1 40455232 169302188 /nfs/dbraw/zinc/30/21/88/169302188.db2.gz MFDSSHVXSXRTTK-UHFFFAOYSA-N 0 0 178.239 1.413 50 0 ADAARN Nc1cnc(C(F)(F)F)nc1 26440929 169302193 /nfs/dbraw/zinc/30/21/93/169302193.db2.gz LOOGTXVQDBMCOL-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1cnc(Oc2ccccc2)nc1 40455953 169302208 /nfs/dbraw/zinc/30/22/08/169302208.db2.gz YMMIWOAICJBBGX-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1cnc(C2CCCC2)nc1 37756655 169302219 /nfs/dbraw/zinc/30/22/19/169302219.db2.gz CVIRDNQNMIYZRL-UHFFFAOYSA-N 0 0 163.224 1.716 50 0 ADAARN Nc1cncnc1-c1ccccc1 71256297 169302346 /nfs/dbraw/zinc/30/23/46/169302346.db2.gz DQFRFPWGQVAOMT-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1cnn(CC2CCC2)c1 40538972 169302349 /nfs/dbraw/zinc/30/23/49/169302349.db2.gz JBCYDWWWDGLPBA-UHFFFAOYSA-N 0 0 151.213 1.265 50 0 ADAARN Nc1cnccc1C(F)(F)F 77224 169302351 /nfs/dbraw/zinc/30/23/51/169302351.db2.gz DROFUWWORPKKSI-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1cnn(CC(F)(F)F)c1 2521254 169302359 /nfs/dbraw/zinc/30/23/59/169302359.db2.gz FDXLDVHECBHMRI-UHFFFAOYSA-N 0 0 165.118 1.028 50 0 in-vitro ADAARN Nc1cncc2c1CCCC2 11919479 169302366 /nfs/dbraw/zinc/30/23/66/169302366.db2.gz LXLLAYNWGJBGSJ-UHFFFAOYSA-N 0 0 148.209 1.543 50 0 in-vitro ADAARN Nc1cncc(C2CCC2)c1 72192711 169302378 /nfs/dbraw/zinc/30/23/78/169302378.db2.gz HPOIVEHFLZENHB-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1cnccc1Cl 331594 169302410 /nfs/dbraw/zinc/30/24/10/169302410.db2.gz GTLFLMZOABSJSV-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1cnn(C2CCC2)c1 72193418 169302447 /nfs/dbraw/zinc/30/24/47/169302447.db2.gz XOZOOJZSEDWGND-UHFFFAOYSA-N 0 0 137.186 1.190 50 0 in-vitro ADAARN Nc1cncc(C(F)(F)F)c1 26459981 169302454 /nfs/dbraw/zinc/30/24/54/169302454.db2.gz NJFRBMFEAGFNDC-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 in-vitro ADAARN Nc1cnc2sccc2c1 39048717 169302461 /nfs/dbraw/zinc/30/24/61/169302461.db2.gz FGEKBRVMNZKCOW-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1cncc(C(F)(F)F)n1 39614282 169302489 /nfs/dbraw/zinc/30/24/89/169302489.db2.gz FMBKXKZEXQCCFM-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1cnccc1-c1ccncc1 34111667 169302492 /nfs/dbraw/zinc/30/24/92/169302492.db2.gz SBAXPGZWSYZUPA-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1cnn(COCC(F)(F)F)c1 2537656 169302528 /nfs/dbraw/zinc/30/25/28/169302528.db2.gz SNIXCDHCKPVOSY-UHFFFAOYSA-N 0 0 195.144 1.002 50 0 ADAARN Nc1cnn(-c2ccc(F)cc2)c1 35728318 169302539 /nfs/dbraw/zinc/30/25/39/169302539.db2.gz UBKWWOPAKRZWTI-UHFFFAOYSA-N 0 0 177.182 1.594 50 0 ADAARN Nc1cnn(CCc2ccccc2)c1 3628596 169302543 /nfs/dbraw/zinc/30/25/43/169302543.db2.gz DPFFGAWRMASQOT-UHFFFAOYSA-N 0 0 187.246 1.708 50 0 ADAARN Nc1cnn(-c2ccccc2N)c1 12397007 169302549 /nfs/dbraw/zinc/30/25/49/169302549.db2.gz VREZUVBTYJBNJN-UHFFFAOYSA-N 0 0 174.207 1.037 50 0 ADAARN Nc1cnccc1SCCCO 37116118 169302558 /nfs/dbraw/zinc/30/25/58/169302558.db2.gz GJTYFRPFRJIZPX-UHFFFAOYSA-N 0 0 184.264 1.138 50 0 in-vitro ADAARN Nc1cncc(N2CCCC2)c1 72192783 169302562 /nfs/dbraw/zinc/30/25/62/169302562.db2.gz QNDFWBNEYOCJCG-UHFFFAOYSA-N 0 0 163.224 1.264 50 0 ADAARN Nc1cnccc1OC(F)F 98213926 169302600 /nfs/dbraw/zinc/30/26/00/169302600.db2.gz ICFUPQNGVQTLMY-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 ADAARN Nc1cnn(-c2ccccc2)c1 6116847 169302608 /nfs/dbraw/zinc/30/26/08/169302608.db2.gz ZISOEBMQOZOEOG-UHFFFAOYSA-N 0 0 159.192 1.455 50 0 in-vitro ADAARN Nc1cncc(C2CC2)c1 18899185 169302647 /nfs/dbraw/zinc/30/26/47/169302647.db2.gz IOCFAKAQESPBGT-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 ADAARN Nc1cnccc1Br 14628887 169302660 /nfs/dbraw/zinc/30/26/60/169302660.db2.gz LKQGBXRGSPSTES-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cncc(Br)c1 331807 169302690 /nfs/dbraw/zinc/30/26/90/169302690.db2.gz MDQXGHBCDCOOSM-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1cncc2cnccc12 24602298 169302702 /nfs/dbraw/zinc/30/27/02/169302702.db2.gz MWSIIKRHFAHNRK-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 ADAARN Nc1cncc(-c2ccncc2)n1 44121663 169302728 /nfs/dbraw/zinc/30/27/28/169302728.db2.gz IYCJAYLFLSRCSA-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN Nc1cnn(C2CCCC2)c1 19810490 169302738 /nfs/dbraw/zinc/30/27/38/169302738.db2.gz VSZNBQBPCFBEKJ-UHFFFAOYSA-N 0 0 151.213 1.580 50 0 in-vitro ADAARN Nc1cnccc1C1CC1 95483686 169302758 /nfs/dbraw/zinc/30/27/58/169302758.db2.gz YYWVCHXPHRGPHK-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 ADAARN Nc1cncc(Cl)c1 332989 169302781 /nfs/dbraw/zinc/30/27/81/169302781.db2.gz ZHMASVAJFJFFLS-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1cncc(Cl)c1Cl 36477140 169302793 /nfs/dbraw/zinc/30/27/93/169302793.db2.gz AYLFZJLTKYILPZ-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1cncc(-c2ccoc2)c1 72192762 169302804 /nfs/dbraw/zinc/30/28/04/169302804.db2.gz XWBRVCQQNZOTSQ-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1cncc2[nH]ccc12 44713226 169302814 /nfs/dbraw/zinc/30/28/14/169302814.db2.gz FSUXDDPRSWEDMB-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1cncc(-c2ccccc2)n1 44120013 169302826 /nfs/dbraw/zinc/30/28/26/169302826.db2.gz PSEVKGFJGGKCIX-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 ADAARN Nc1cnc2occc2c1 18551773 169302854 /nfs/dbraw/zinc/30/28/54/169302854.db2.gz DEEXTUHKYSUKEA-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1cnc2ncccc2c1 26459506 169302855 /nfs/dbraw/zinc/30/28/55/169302855.db2.gz ANNPJOHSVWXQRH-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cncc2cccnc12 24602517 169302895 /nfs/dbraw/zinc/30/28/95/169302895.db2.gz NZAZNWUGAFUFIH-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cncc2ccccc12 332648 169302911 /nfs/dbraw/zinc/30/29/11/169302911.db2.gz ISIUXVGHQFJYHM-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1cnn(C2CCCCC2)c1 11920288 169302939 /nfs/dbraw/zinc/30/29/39/169302939.db2.gz PJWCERWSFRWQNV-UHFFFAOYSA-N 0 0 165.240 1.971 50 0 ADAARN Nc1cnccc1C1CCC1 96135144 169302948 /nfs/dbraw/zinc/30/29/48/169302948.db2.gz YDMHZVDMPNMCSO-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN Nc1cnn(CCC(F)(F)F)c1 70913339 169302959 /nfs/dbraw/zinc/30/29/59/169302959.db2.gz MCIZNEVUACPAGG-UHFFFAOYSA-N 0 0 179.145 1.418 50 0 ADAARN Nc1cncc(-c2nccs2)c1 142723340 169302964 /nfs/dbraw/zinc/30/29/64/169302964.db2.gz VODVSLKHOBDNMG-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1cnn(-c2ncccc2Cl)c1 40516464 169302980 /nfs/dbraw/zinc/30/29/80/169302980.db2.gz UUSZTIOBQTWOKZ-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 in-vitro ADAARN Nc1cncc(OC(F)F)c1 98213927 169302985 /nfs/dbraw/zinc/30/29/85/169302985.db2.gz OIZXYMRCGYMFRS-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 ADAARN Nc1cncnc1C(F)(F)F 26461821 169303113 /nfs/dbraw/zinc/30/31/13/169303113.db2.gz DXOOSABRNOEZOE-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 ADAARN Nc1cnn(-c2ccc(Cl)cn2)c1 40516312 169303135 /nfs/dbraw/zinc/30/31/35/169303135.db2.gz RJQUFVKECADDOC-UHFFFAOYSA-N 0 0 194.625 1.503 50 0 ADAARN Nc1cnccc1OC(F)(F)F 98213917 169303150 /nfs/dbraw/zinc/30/31/50/169303150.db2.gz CQELURHFQGYPJO-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 ADAARN Nc1csc(Cl)c1 34286730 169303248 /nfs/dbraw/zinc/30/32/48/169303248.db2.gz JBKAVYVUVXLHPJ-UHFFFAOYSA-N 0 0 133.603 1.984 50 0 in-vitro ADAARN Nc1conc1-c1ccccc1 39113076 169303270 /nfs/dbraw/zinc/30/32/70/169303270.db2.gz QWRFSFAKIHDEGF-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1n[nH]c2cc(Cl)ccc12 154498 169303275 /nfs/dbraw/zinc/30/32/75/169303275.db2.gz BPTYMRSBTUERSW-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1cnnc2ccccc12 331948 169303307 /nfs/dbraw/zinc/30/33/07/169303307.db2.gz DODZTSARNRLOKY-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1cnn(Cc2cccc(F)c2)c1 2534291 169303323 /nfs/dbraw/zinc/30/33/23/169303323.db2.gz DNOLCFDXGUQEQK-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 ADAARN Nc1csc2nccnc12 12370881 169303327 /nfs/dbraw/zinc/30/33/27/169303327.db2.gz ZRVKSPNBHZCQKY-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1csc2cnccc12 21982441 169303334 /nfs/dbraw/zinc/30/33/34/169303334.db2.gz HYLKZQFXAXDCPI-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1n[nH]cc1C1CCCC1 39111484 169303337 /nfs/dbraw/zinc/30/33/37/169303337.db2.gz GVDCPYPHLFSPOC-UHFFFAOYSA-N 0 0 151.213 1.650 50 0 ADAARN Nc1n[nH]c2cccc(Cl)c12 18117130 169303404 /nfs/dbraw/zinc/30/34/04/169303404.db2.gz QPLXQNVPEHUPTR-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1csc(N2CCCCC2)n1 12505797 169303426 /nfs/dbraw/zinc/30/34/26/169303426.db2.gz UXCNXLNTJSYWJW-UHFFFAOYSA-N 0 0 183.280 1.716 50 0 in-vitro ADAARN Nc1n[nH]c2cc(F)cc(F)c12 42684513 169303463 /nfs/dbraw/zinc/30/34/63/169303463.db2.gz LURQUCAPVCIQML-UHFFFAOYSA-N 0 0 169.134 1.423 50 0 in-vitro ADAARN Nc1cnnc2ccc(Cl)cc12 97758952 169303464 /nfs/dbraw/zinc/30/34/64/169303464.db2.gz FOLORJJGWIUWAW-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1csc2ncccc12 1555976 169303502 /nfs/dbraw/zinc/30/35/02/169303502.db2.gz FIJSXJNXPHKJIR-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1n[nH]c2cccc(F)c12 6855063 169303506 /nfs/dbraw/zinc/30/35/06/169303506.db2.gz HTMNYSASBRVPKD-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1n[nH]c2ccc(F)cc12 6188243 169303520 /nfs/dbraw/zinc/30/35/20/169303520.db2.gz UWLBVJRYQQUECL-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1n[nH]cc1-c1ccccc1F 12404961 169303538 /nfs/dbraw/zinc/30/35/38/169303538.db2.gz QZQYBOGZFCTUOO-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 in-vitro ADAARN Nc1cnnc(Cl)c1Cl 967451 169303545 /nfs/dbraw/zinc/30/35/45/169303545.db2.gz IECXBOCRHHKNKS-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1[nH]nc2c(F)c(F)ccc12 38766292 169303563 /nfs/dbraw/zinc/30/35/63/169303563.db2.gz SVCNLECORJCINH-UHFFFAOYSA-N 0 0 169.134 1.423 50 0 in-vitro ADAARN Nc1cnn([C@@H]2CCCCO2)c1 40543700 169303577 /nfs/dbraw/zinc/30/35/77/169303577.db2.gz WFVIVFUPBWZTNO-QMMMGPOBSA-N 0 0 167.212 1.164 50 0 in-vitro ADAARN Nc1cnoc1C1CC1 82411572 169303608 /nfs/dbraw/zinc/30/36/08/169303608.db2.gz JBUXNZUGKWVMES-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 ADAARN Nc1n[nH]c2nc3c(cc12)CCCC3 12428347 169303659 /nfs/dbraw/zinc/30/36/59/169303659.db2.gz LQOCGNCNSQGAGJ-UHFFFAOYSA-N 0 0 188.234 1.419 50 0 ADAARN Nc1cnn(Cc2ccc(F)cc2)c1 2576722 169303684 /nfs/dbraw/zinc/30/36/84/169303684.db2.gz HDKXWJIPADYDEA-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1n[nH]c2cc(F)ccc12 39088440 169303700 /nfs/dbraw/zinc/30/37/00/169303700.db2.gz JKOGFRGFWFEFNT-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1[nH]nc2c(F)cccc12 332237 169303706 /nfs/dbraw/zinc/30/37/06/169303706.db2.gz GQKRISMLLXVZKY-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1csc(-c2ccncc2)n1 39425816 169303719 /nfs/dbraw/zinc/30/37/19/169303719.db2.gz HXLWCOMRAKZZTG-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1n[nH]c(C2CCCCC2)n1 17542419 169303728 /nfs/dbraw/zinc/30/37/28/169303728.db2.gz MHKYLXXPZPFWRK-UHFFFAOYSA-N 0 0 166.228 1.435 50 0 in-vitro ADAARN Nc1csc(Br)n1 54967494 169303730 /nfs/dbraw/zinc/30/37/30/169303730.db2.gz CFVNVCUJPRPMCN-UHFFFAOYSA-N 0 0 179.042 1.488 50 0 ADAARN Nc1cnn(Cc2ccccc2F)c1 2578434 169303745 /nfs/dbraw/zinc/30/37/45/169303745.db2.gz MOBHPISBSWMGDW-UHFFFAOYSA-N 0 0 191.209 1.653 50 0 in-vitro ADAARN Nc1n[nH]cc1-c1ccncc1 6733703 169303747 /nfs/dbraw/zinc/30/37/47/169303747.db2.gz MDKZAJFENNTSET-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN Nc1csc(-c2ccccn2)n1 44121325 169303775 /nfs/dbraw/zinc/30/37/75/169303775.db2.gz VDAWJRSHCKMTRV-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1n[nH]c2nc(C3CC3)ccc12 29753835 169303777 /nfs/dbraw/zinc/30/37/77/169303777.db2.gz NIOTVPSZSYPPQN-UHFFFAOYSA-N 0 0 174.207 1.418 50 0 ADAARN Nc1cnoc1-c1ccccc1 39123961 169303790 /nfs/dbraw/zinc/30/37/90/169303790.db2.gz NZGAQXMCAGAMNR-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1n[nH]c2nc3ccccc3cc12 4625515 169303792 /nfs/dbraw/zinc/30/37/92/169303792.db2.gz KEVOFPICRVTBPL-UHFFFAOYSA-N 0 0 184.202 1.693 50 0 in-vitro ADAARN Nc1n[nH]c2ccc(F)c(Cl)c12 261507890 169303824 /nfs/dbraw/zinc/30/38/24/169303824.db2.gz NIVIOGYLIZMNSR-UHFFFAOYSA-N 0 0 185.589 1.938 50 0 ADAARN Nc1n[nH]c2c1cnc1ccccc12 46085389 169303825 /nfs/dbraw/zinc/30/38/25/169303825.db2.gz PEPIIKRUOOZAIE-UHFFFAOYSA-N 0 0 184.202 1.693 50 0 ADAARN Nc1n[nH]c2cccc(-n3cccn3)c12 40449021 169303873 /nfs/dbraw/zinc/30/38/73/169303873.db2.gz PDIXJKQMWMZREX-UHFFFAOYSA-N 0 0 199.217 1.331 50 0 ADAARN Nc1n[nH]c2ccc(Cl)cc12 35635913 169303875 /nfs/dbraw/zinc/30/38/75/169303875.db2.gz QCSQTZOPSNFNNX-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1n[nH]cc1C(F)(F)F 85344510 169303884 /nfs/dbraw/zinc/30/38/84/169303884.db2.gz KBVOILKOLGWPBG-UHFFFAOYSA-N 0 0 151.091 1.011 50 0 ADAARN Nc1cnn(Cc2ccccc2)c1 2383123 169303888 /nfs/dbraw/zinc/30/38/88/169303888.db2.gz HKIIDGKOOZXNQC-UHFFFAOYSA-N 0 0 173.219 1.514 50 0 in-vitro ADAARN Nc1csc2cccnc12 36533203 169303933 /nfs/dbraw/zinc/30/39/33/169303933.db2.gz QNILVEIBHSZAQG-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1cnn([C@H]2CCCCO2)c1 40543702 169303959 /nfs/dbraw/zinc/30/39/59/169303959.db2.gz WFVIVFUPBWZTNO-MRVPVSSYSA-N 0 0 167.212 1.164 50 0 in-vitro ADAARN Nc1n[nH]c2cccc(-n3cccc3)c12 34617790 169303974 /nfs/dbraw/zinc/30/39/74/169303974.db2.gz AOALORIJOUUMIN-UHFFFAOYSA-N 0 0 198.229 1.936 50 0 ADAARN Nc1n[nH]c2c(Cl)cccc12 40564633 169303986 /nfs/dbraw/zinc/30/39/86/169303986.db2.gz HNISSRAYDSNHNN-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 ADAARN Nc1csc2ccncc12 44831946 169304005 /nfs/dbraw/zinc/30/40/05/169304005.db2.gz FPDOHNGGIZTMKD-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1coc2ccccc2c1=O 39192785 169304012 /nfs/dbraw/zinc/30/40/12/169304012.db2.gz KHHXAUPSBBQGKY-UHFFFAOYSA-N 0 0 161.160 1.375 50 0 in-vitro ADAARN Nc1csc(C2CCOCC2)n1 20417251 169304043 /nfs/dbraw/zinc/30/40/43/169304043.db2.gz ZEPGSJDABYMXRS-UHFFFAOYSA-N 0 0 184.264 1.619 50 0 ADAARN Nc1cscc1Cl 81140803 169304084 /nfs/dbraw/zinc/30/40/84/169304084.db2.gz XCJMRYCTWBDPQJ-UHFFFAOYSA-N 0 0 133.603 1.984 50 0 in-vitro ADAARN Nc1cnnn1Cc1ccc(F)cc1 40457347 169304086 /nfs/dbraw/zinc/30/40/86/169304086.db2.gz MYGKOFFEQHTDFL-UHFFFAOYSA-N 0 0 192.197 1.048 50 0 ADAARN Nc1nc(-c2ccsc2)ns1 37117103 169304226 /nfs/dbraw/zinc/30/42/26/169304226.db2.gz QFXHCHSYJLLXCM-UHFFFAOYSA-N 0 0 183.261 1.849 50 0 in-vitro ADAARN Nc1nc(Br)ccc1O 82046901 169304247 /nfs/dbraw/zinc/30/42/47/169304247.db2.gz JSRWVRYNUHTJOL-UHFFFAOYSA-N 0 0 189.012 1.132 50 0 in-vitro ADAARN Nc1nc(-c2ccc(Cl)cc2)no1 22115102 169304252 /nfs/dbraw/zinc/30/42/52/169304252.db2.gz IDZRRWKAVUBFQF-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nc(C2CCOCC2)ns1 52175930 169304255 /nfs/dbraw/zinc/30/42/55/169304255.db2.gz PVOZULHINMLWGY-UHFFFAOYSA-N 0 0 185.252 1.014 50 0 ADAARN Nc1nc(-c2cccc(O)c2)ns1 36753269 169304305 /nfs/dbraw/zinc/30/43/05/169304305.db2.gz KFRAGFDXGQAIJT-UHFFFAOYSA-N 0 0 193.231 1.493 50 0 in-vitro ADAARN Nc1nc(C(F)(F)F)ccc1F 98095557 169304310 /nfs/dbraw/zinc/30/43/10/169304310.db2.gz KMTYSIRYERIZIS-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN Nc1nc(C(F)(F)F)co1 4198753 169304312 /nfs/dbraw/zinc/30/43/12/169304312.db2.gz LUSFWEXIRSHBNN-UHFFFAOYSA-N 0 0 152.075 1.276 50 0 in-vitro ADAARN Nc1n[nH]c(-c2ccccc2F)n1 18031325 169304314 /nfs/dbraw/zinc/30/43/14/169304314.db2.gz PFTYWMOSGGHMSR-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 in-vitro ADAARN Nc1n[nH]c(-c2ccc(Cl)cn2)n1 16698749 169304319 /nfs/dbraw/zinc/30/43/19/169304319.db2.gz DACLQJIAJKLAIQ-UHFFFAOYSA-N 0 0 195.613 1.102 50 0 in-vitro ADAARN Nc1nc(C(F)(F)F)ccc1C=O 35904652 169304326 /nfs/dbraw/zinc/30/43/26/169304326.db2.gz IEZQJSIDCDNANW-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1nc(-c2cccs2)ns1 11914351 169304332 /nfs/dbraw/zinc/30/43/32/169304332.db2.gz CEDMVAQWYXHFOL-UHFFFAOYSA-N 0 0 183.261 1.849 50 0 ADAARN Nc1n[nH]c(-c2ccccc2Cl)n1 4927468 169304363 /nfs/dbraw/zinc/30/43/63/169304363.db2.gz LVSNWMVOAUEVKU-UHFFFAOYSA-N 0 0 194.625 1.707 50 0 in-vitro ADAARN Nc1n[nH]c(-c2ccc(Cl)cc2)n1 18120615 169304404 /nfs/dbraw/zinc/30/44/04/169304404.db2.gz ZZDNYRLLRFJEDN-UHFFFAOYSA-N 0 0 194.625 1.707 50 0 in-vitro ADAARN Nc1nc(CC(F)(F)F)cs1 96378819 169304428 /nfs/dbraw/zinc/30/44/28/169304428.db2.gz GRDGMYQWFBKEST-UHFFFAOYSA-N 0 0 182.170 1.830 50 0 ADAARN Nc1nc(-c2ccccc2)no1 390285 169304453 /nfs/dbraw/zinc/30/44/53/169304453.db2.gz DZHVJUCGKWKRTO-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1nc(-c2csc(N)n2)cs1 13208872 169304469 /nfs/dbraw/zinc/30/44/69/169304469.db2.gz MRFMTBTUKQIBDI-UHFFFAOYSA-N 0 0 198.276 1.431 50 0 in-vitro ADAARN Nc1nc(-c2ccccn2)cs1 813401 169304511 /nfs/dbraw/zinc/30/45/11/169304511.db2.gz BLKHMTAXNXLDJP-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1nc(C2CC2)cs1 36924 169304523 /nfs/dbraw/zinc/30/45/23/169304523.db2.gz FGPNVCRMNYEMEP-UHFFFAOYSA-N 0 0 140.211 1.603 50 0 in-vitro ADAARN Nc1nc(Br)cs1 17044502 169304529 /nfs/dbraw/zinc/30/45/29/169304529.db2.gz QJPQUNWGOHADOB-UHFFFAOYSA-N 0 0 179.042 1.488 50 0 in-vitro ADAARN Nc1nc(-c2ccc(O)cc2)ns1 36753232 169304542 /nfs/dbraw/zinc/30/45/42/169304542.db2.gz SVUNJJRELFGEQY-UHFFFAOYSA-N 0 0 193.231 1.493 50 0 ADAARN Nc1n[nH]c(CCC2CCCC2)n1 3723223 169304553 /nfs/dbraw/zinc/30/45/53/169304553.db2.gz YNJCIERKLQWQAL-UHFFFAOYSA-N 0 0 180.255 1.510 50 0 ADAARN Nc1n[nH]c(C2CCCC2)n1 6562371 169304564 /nfs/dbraw/zinc/30/45/64/169304564.db2.gz NNTDOOSCXNZOBK-UHFFFAOYSA-N 0 0 152.201 1.045 50 0 ADAARN Nc1nc(-c2cccnc2)cs1 813405 169304570 /nfs/dbraw/zinc/30/45/70/169304570.db2.gz XOHZQGAYUHOJPR-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1nc(-c2ccco2)nc(=S)[nH]1 6589192 169304576 /nfs/dbraw/zinc/30/45/76/169304576.db2.gz QDFDOYBRKYDLAD-UHFFFAOYSA-N 0 0 194.219 1.376 50 0 ADAARN Nc1nc(C2CC2)nc(Cl)c1F 66323434 169304599 /nfs/dbraw/zinc/30/45/99/169304599.db2.gz YXYSFBRZZUPNNY-UHFFFAOYSA-N 0 0 187.605 1.729 50 0 ADAARN Nc1n[nH]c(-c2cccc(F)c2)n1 3723234 169304612 /nfs/dbraw/zinc/30/46/12/169304612.db2.gz MDZOXXNHEDMHEZ-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 in-vitro ADAARN Nc1n[nH]c(-c2cccc(Cl)c2)n1 3723200 169304617 /nfs/dbraw/zinc/30/46/17/169304617.db2.gz HDGWVCJSAKDJRW-UHFFFAOYSA-N 0 0 194.625 1.707 50 0 in-vitro ADAARN Nc1nc(-c2ccco2)cs1 137608 169304618 /nfs/dbraw/zinc/30/46/18/169304618.db2.gz CGJGALUSBPYALD-UHFFFAOYSA-N 0 0 166.205 1.985 50 0 in-vitro ADAARN Nc1nc(-c2ccncc2)ns1 12336606 169304620 /nfs/dbraw/zinc/30/46/20/169304620.db2.gz KRBQJJDPWOTAQA-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1n[nH]c(-c2ccc(F)cc2)n1 18155376 169304634 /nfs/dbraw/zinc/30/46/34/169304634.db2.gz NPXAOQLRLGISLR-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 ADAARN Nc1nc(-c2ccccc2)ns1 8637462 169304662 /nfs/dbraw/zinc/30/46/62/169304662.db2.gz OYAHSBDYBOBAAQ-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 ADAARN Nc1nc(=S)[nH]c2sccc12 3888971 169304663 /nfs/dbraw/zinc/30/46/63/169304663.db2.gz HEDDJCBSSBXDKX-UHFFFAOYSA-N 0 0 183.261 1.936 50 0 ADAARN Nc1nc(-c2ccccn2)ns1 29412870 169304672 /nfs/dbraw/zinc/30/46/72/169304672.db2.gz UIJGGAZDQUJDGK-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1nc(C2CCC2)[nH]c(=S)n1 6603966 169304689 /nfs/dbraw/zinc/30/46/89/169304689.db2.gz SQLLSLHYUVDEFN-UHFFFAOYSA-N 0 0 182.252 1.384 50 0 ADAARN Nc1nc(-c2cccc(F)c2)no1 52708768 169304694 /nfs/dbraw/zinc/30/46/94/169304694.db2.gz ZLKABRBRBWCDGS-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1nc(-c2ccc[nH]2)cs1 3888866 169304709 /nfs/dbraw/zinc/30/47/09/169304709.db2.gz YGOKCJXCDGJCTN-UHFFFAOYSA-N 0 0 165.221 1.720 50 0 in-vitro ADAARN Nc1nc(C(F)(F)F)c(CO)s1 95830489 169304714 /nfs/dbraw/zinc/30/47/14/169304714.db2.gz YCFRUGDBRCSGCS-UHFFFAOYSA-N 0 0 198.169 1.236 50 0 in-vitro ADAARN Nc1n[nH]c(-c2cc(F)ccc2F)n1 19517194 169304729 /nfs/dbraw/zinc/30/47/29/169304729.db2.gz BGZWXMPZBYLUHB-UHFFFAOYSA-N 0 0 196.160 1.332 50 0 ADAARN Nc1nc(-c2cccnc2)ns1 29406413 169304775 /nfs/dbraw/zinc/30/47/75/169304775.db2.gz DZQRFUXSKCTOTP-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1nc(-c2ccccc2)cc(=O)[nH]1 15440418 169304777 /nfs/dbraw/zinc/30/47/77/169304777.db2.gz KXYGHDWFGFZJPJ-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 in-vitro ADAARN Nc1n[nH]c(-c2cc3ccccc3[nH]2)n1 72324063 169304780 /nfs/dbraw/zinc/30/47/80/169304780.db2.gz OEORTNQDYIEQMQ-UHFFFAOYSA-N 0 0 199.217 1.535 50 0 ADAARN Nc1n[nH]c(-c2c(F)cccc2F)n1 19281597 169304793 /nfs/dbraw/zinc/30/47/93/169304793.db2.gz FVRLRDMAPXDEDB-UHFFFAOYSA-N 0 0 196.160 1.332 50 0 in-vitro ADAARN Nc1nc(-c2cnccn2)cs1 44548470 169304795 /nfs/dbraw/zinc/30/47/95/169304795.db2.gz ALNOTRTXCBNEIG-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1nc(C2CCOCC2)cs1 495223 169304800 /nfs/dbraw/zinc/30/48/00/169304800.db2.gz NAOOMFDXYNUSJE-UHFFFAOYSA-N 0 0 184.264 1.619 50 0 in-vitro ADAARN Nc1nc(-c2ccc(F)cc2)ns1 12062564 169304814 /nfs/dbraw/zinc/30/48/14/169304814.db2.gz UFUTXJNYAQSYKE-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 ADAARN Nc1nc(C(F)(F)F)cs1 967258 169304818 /nfs/dbraw/zinc/30/48/18/169304818.db2.gz OVMGTNMCYLZGLS-UHFFFAOYSA-N 0 0 168.143 1.744 50 0 ADAARN Nc1nc(-c2ccc(F)cc2)no1 40162921 169304820 /nfs/dbraw/zinc/30/48/20/169304820.db2.gz IKTCXNQNMSEVOU-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 ADAARN Nc1nc(C(F)F)cs1 39134465 169304832 /nfs/dbraw/zinc/30/48/32/169304832.db2.gz IEBXYRIXXPDVQO-UHFFFAOYSA-N 0 0 150.153 1.663 50 0 ADAARN Nc1n[nH]c(CC2CCCCC2)n1 3723221 169304833 /nfs/dbraw/zinc/30/48/33/169304833.db2.gz DXXUBNJMWBFGJH-UHFFFAOYSA-N 0 0 180.255 1.510 50 0 ADAARN Nc1nc(-c2ccccc2)co1 32152501 169304861 /nfs/dbraw/zinc/30/48/61/169304861.db2.gz FXRWCCOADRNYMB-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1[nH]c(=S)nc2[nH]ccc12 15022085 169304884 /nfs/dbraw/zinc/30/48/84/169304884.db2.gz YZMVHADJFGBNBZ-UHFFFAOYSA-N 0 0 166.209 1.203 50 0 in-vitro ADAARN Nc1nc(=O)c2ccccc2s1 1686153 169304894 /nfs/dbraw/zinc/30/48/94/169304894.db2.gz YIFFDQCDFYGWIB-UHFFFAOYSA-N 0 0 178.216 1.239 50 0 in-vitro ADAARN Nc1nc(C2CCC2)cs1 72204573 169304920 /nfs/dbraw/zinc/30/49/20/169304920.db2.gz QCOWZNYRWUSFPN-UHFFFAOYSA-N 0 0 154.238 1.993 50 0 in-vitro ADAARN Nc1nc(C(F)(F)F)ccc1O 98091109 169304922 /nfs/dbraw/zinc/30/49/22/169304922.db2.gz RXKUMWBWJIMTPO-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1nc(-c2ccccc2Cl)no1 41207170 169304937 /nfs/dbraw/zinc/30/49/37/169304937.db2.gz WUOMNKCWSMVRLC-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 ADAARN Nc1nc(C(F)(F)F)ns1 82401678 169304967 /nfs/dbraw/zinc/30/49/67/169304967.db2.gz JGALYMQIFVSEGP-UHFFFAOYSA-N 0 0 169.131 1.139 50 0 in-vitro ADAARN Nc1n[nH]c(-c2ccccc2)n1 17285513 169304984 /nfs/dbraw/zinc/30/49/84/169304984.db2.gz GHUDJFJZFUVPIQ-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 ADAARN Nc1nc(-c2ccncc2)cs1 521323 169305064 /nfs/dbraw/zinc/30/50/64/169305064.db2.gz CUSJGENRTWNHPV-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1n[nH]c(-c2c[nH]c3ccccc23)n1 72324029 169305073 /nfs/dbraw/zinc/30/50/73/169305073.db2.gz RUAQZXJLMCOQMM-UHFFFAOYSA-N 0 0 199.217 1.535 50 0 ADAARN Nc1n[nH]c(CCc2ccccc2)n1 3723260 169305091 /nfs/dbraw/zinc/30/50/91/169305091.db2.gz VGNXNFZVKIYJKE-UHFFFAOYSA-N 0 0 188.234 1.172 50 0 in-vitro ADAARN Nc1nc(-c2cccc(Cl)c2)no1 41207171 169305138 /nfs/dbraw/zinc/30/51/38/169305138.db2.gz KGKNMVLIWHRBGK-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 ADAARN Nc1nc(Cl)ccc1Cl 19907216 169305290 /nfs/dbraw/zinc/30/52/90/169305290.db2.gz URVRCFABAVMFKP-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1n[nH]c(Nc2ccccc2)n1 1575013 169305295 /nfs/dbraw/zinc/30/52/95/169305295.db2.gz SFXBTXYONCDQJY-UHFFFAOYSA-N 0 0 175.195 1.131 50 0 ADAARN Nc1nc(Cl)cnc1Cl 39614279 169305315 /nfs/dbraw/zinc/30/53/15/169305315.db2.gz CJXBBQKTUJXSGF-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1nc(Cl)nc(C2CCCC2)n1 72192376 169305345 /nfs/dbraw/zinc/30/53/45/169305345.db2.gz PTPINXIEDJHJPO-UHFFFAOYSA-N 0 0 198.657 1.765 50 0 in-vitro ADAARN Nc1nc(CN2CCCCC2)ns1 85562290 169305386 /nfs/dbraw/zinc/30/53/86/169305386.db2.gz CFRXMQZWFQSOCZ-UHFFFAOYSA-N 0 0 198.295 1.106 50 0 ADAARN Nc1nc(N)c2c(Cl)cccc2n1 344343 169305451 /nfs/dbraw/zinc/30/54/51/169305451.db2.gz VEVDQDKAMWPQSF-UHFFFAOYSA-N 0 0 194.625 1.448 50 0 biogenic,in-vitro ADAARN Nc1nc(Cl)cc(Cl)c1N 71255777 169305486 /nfs/dbraw/zinc/30/54/86/169305486.db2.gz JJSSLNPZAKXSRI-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 in-vitro ADAARN Nc1nc(Cl)ccc1O 39051245 169305497 /nfs/dbraw/zinc/30/54/97/169305497.db2.gz QINLAVASMOFTPB-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 in-vitro ADAARN Nc1nc(Cl)c2c(n1)CCC2 1615469 169305514 /nfs/dbraw/zinc/30/55/14/169305514.db2.gz JIDGUKIAUDLAQP-UHFFFAOYSA-N 0 0 169.615 1.201 50 0 in-vitro ADAARN Nc1nc(F)c(F)c(Cl)c1F 16159831 169305519 /nfs/dbraw/zinc/30/55/19/169305519.db2.gz WZRMLGNDGPCZFG-UHFFFAOYSA-N 0 0 182.532 1.735 50 0 ADAARN Nc1nc(N)c2cc(Cl)ccc2n1 13284775 169305548 /nfs/dbraw/zinc/30/55/48/169305548.db2.gz ZMQPXDMCQOHVLV-UHFFFAOYSA-N 0 0 194.625 1.448 50 0 in-vitro ADAARN Nc1nc(Cl)cc(Cl)n1 1081248 169305552 /nfs/dbraw/zinc/30/55/52/169305552.db2.gz JPZOAVGMSDSWSW-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1nc(Cl)c2c(n1)CCCC2 20160653 169305554 /nfs/dbraw/zinc/30/55/54/169305554.db2.gz BTLNLOHFQGIGLV-UHFFFAOYSA-N 0 0 183.642 1.591 50 0 in-vitro ADAARN Nc1nc(F)cc(C(F)(F)F)c1F 2513196 169305559 /nfs/dbraw/zinc/30/55/59/169305559.db2.gz GJYDRBORZUFFEB-UHFFFAOYSA-N 0 0 198.094 1.961 50 0 in-vitro ADAARN Nc1nc(Cl)c2cc[nH]c2n1 16697557 169305569 /nfs/dbraw/zinc/30/55/69/169305569.db2.gz VIVLSUIQHWGALQ-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 in-vitro ADAARN Nc1nc(Cl)nc2ccccc12 1674118 169305591 /nfs/dbraw/zinc/30/55/91/169305591.db2.gz YPNGRZOYTLZRBD-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1nc(F)ccc1Cl 71256078 169305598 /nfs/dbraw/zinc/30/55/98/169305598.db2.gz ZTJHGYUQIGELFW-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1nc(Cl)c(F)c(Cl)n1 34498516 169305605 /nfs/dbraw/zinc/30/56/05/169305605.db2.gz PSEWFMLZDMIBMC-UHFFFAOYSA-N 0 0 181.985 1.505 50 0 in-vitro ADAARN Nc1nc(N)c(Cl)cc1Cl 62701811 169305608 /nfs/dbraw/zinc/30/56/08/169305608.db2.gz KWEGYRPBWSGDTR-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 ADAARN Nc1nc(F)c(F)cc1F 22006783 169305622 /nfs/dbraw/zinc/30/56/22/169305622.db2.gz NKEJHBNYXQTAKY-UHFFFAOYSA-N 0 0 148.087 1.081 50 0 in-vitro ADAARN Nc1nc(Cl)ncc1C(F)(F)F 95929507 169305640 /nfs/dbraw/zinc/30/56/40/169305640.db2.gz PJQOTFJZZMWUMS-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 in-vitro ADAARN Nc1nc(Cl)c(C=O)s1 2557657 169305652 /nfs/dbraw/zinc/30/56/52/169305652.db2.gz KJRBYUWRYRRPKN-UHFFFAOYSA-N 0 0 162.601 1.191 50 0 in-vitro ADAARN Nc1nc(Cl)cc(N2CCCC2)n1 1395143 169305696 /nfs/dbraw/zinc/30/56/96/169305696.db2.gz VYFKNMLIUPIVKM-UHFFFAOYSA-N 0 0 198.657 1.312 50 0 in-vitro ADAARN Nc1nc(Cc2ccc(F)cc2)no1 66214 169305739 /nfs/dbraw/zinc/30/57/39/169305739.db2.gz SOEJAETWBKZKOE-UHFFFAOYSA-N 0 0 193.181 1.382 50 0 in-vitro ADAARN Nc1nc(Cl)cs1 33975144 169305749 /nfs/dbraw/zinc/30/57/49/169305749.db2.gz XGWAKKLWGVLLDB-UHFFFAOYSA-N 0 0 134.591 1.379 50 0 ADAARN Nc1nc(Cl)cc2nc[nH]c12 71789991 169305756 /nfs/dbraw/zinc/30/57/56/169305756.db2.gz TTZXYGSHDKSCST-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 in-vitro ADAARN Nc1nc(Cl)c2ccccc2n1 38865563 169305757 /nfs/dbraw/zinc/30/57/57/169305757.db2.gz FFAZODWQFAWXCO-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1nc(Cl)nc2ccsc12 40448436 169305770 /nfs/dbraw/zinc/30/57/70/169305770.db2.gz XGASPHHTVSWLNM-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 in-vitro ADAARN Nc1nc(F)ccc1Br 71256080 169305829 /nfs/dbraw/zinc/30/58/29/169305829.db2.gz XXBLSNSKEMYEQF-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 ADAARN Nc1nc(N)c(-c2ccccc2)s1 17299272 169305950 /nfs/dbraw/zinc/30/59/50/169305950.db2.gz UPOYFZYFGWBUKL-UHFFFAOYSA-N 0 0 191.259 1.975 50 0 in-man ADAARN Nc1nc(Cl)c2[nH]ccc2n1 16696825 169305965 /nfs/dbraw/zinc/30/59/65/169305965.db2.gz NCSPBRYDQWLYLE-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 in-vitro ADAARN Nc1nc(Cl)cc(C(F)(F)F)n1 38540713 169305976 /nfs/dbraw/zinc/30/59/76/169305976.db2.gz ZLIUVGFJXHOHLN-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 in-vitro ADAARN Nc1nc(CN2CCCCC2)cs1 246273 169305987 /nfs/dbraw/zinc/30/59/87/169305987.db2.gz HHQPZGLNMNUGFQ-UHFFFAOYSA-N 0 0 197.307 1.711 50 0 ADAARN Nc1nc(Cl)c(C=O)c(Cl)n1 1668115 169306041 /nfs/dbraw/zinc/30/60/41/169306041.db2.gz GOJUJUVQIVIZAV-UHFFFAOYSA-N 0 0 192.005 1.178 50 0 in-vitro ADAARN Nc1nc(Cl)nc2[nH]ccc12 91693033 169306106 /nfs/dbraw/zinc/30/61/06/169306106.db2.gz IVGLNWQATTZNOH-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 in-vitro ADAARN Nc1nc(CN2CCCC2)cs1 2617546 169306113 /nfs/dbraw/zinc/30/61/13/169306113.db2.gz UYCNPLJANDOZKX-UHFFFAOYSA-N 0 0 183.280 1.321 50 0 in-vitro ADAARN Nc1nc(N2CCCCC2)cs1 57270633 169306117 /nfs/dbraw/zinc/30/61/17/169306117.db2.gz FTKJQDSMWDGLQF-UHFFFAOYSA-N 0 0 183.280 1.716 50 0 ADAARN Nc1nc(Cl)nc2cc[nH]c12 95830745 169306130 /nfs/dbraw/zinc/30/61/30/169306130.db2.gz WOBLTXNSFKDMLD-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 ADAARN Nc1nc(Cl)nc(C(F)(F)F)n1 90225752 169306133 /nfs/dbraw/zinc/30/61/33/169306133.db2.gz ITXUBIMPBJDSJU-UHFFFAOYSA-N 0 0 198.535 1.126 50 0 in-vitro ADAARN Nc1nc(Cl)ncc1Cl 42684510 169306201 /nfs/dbraw/zinc/30/62/01/169306201.db2.gz HISNGTFIGFWFCQ-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1nc(Cl)nc2c1CCC2 38416024 169306202 /nfs/dbraw/zinc/30/62/02/169306202.db2.gz FLSZZRQYAPQBEO-UHFFFAOYSA-N 0 0 169.615 1.201 50 0 ADAARN Nc1nc(Cl)nc2sccc12 36277163 169306211 /nfs/dbraw/zinc/30/62/11/169306211.db2.gz GOBLWWCPIDMWPL-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 ADAARN Nc1n[nH]c(Cc2ccc(F)cc2)n1 3723235 169306220 /nfs/dbraw/zinc/30/62/20/169306220.db2.gz WKTGLFHOWNWTRI-UHFFFAOYSA-N 0 0 192.197 1.117 50 0 in-vitro ADAARN Nc1nc(Cc2ccccc2)ns1 20388117 169306226 /nfs/dbraw/zinc/30/62/26/169306226.db2.gz BDPJUFWVJYJIEY-UHFFFAOYSA-N 0 0 191.259 1.711 50 0 in-vitro ADAARN Nc1nc(Cl)ccc1C=O 91301471 169306228 /nfs/dbraw/zinc/30/62/28/169306228.db2.gz IOLHHGBKOCKPCY-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 in-vitro ADAARN Nc1nc2c(N)cc(F)c(F)c2o1 97757444 169306343 /nfs/dbraw/zinc/30/63/43/169306343.db2.gz MAWZVRFTPHCEMI-UHFFFAOYSA-N 0 0 185.133 1.270 50 0 ADAARN Nc1nc2cc(F)cc(F)c2o1 52066066 169306359 /nfs/dbraw/zinc/30/63/59/169306359.db2.gz DKLIYRFJKVUBEI-UHFFFAOYSA-N 0 0 170.118 1.688 50 0 ADAARN Nc1nc2c(N)cc(F)cc2o1 97757450 169306375 /nfs/dbraw/zinc/30/63/75/169306375.db2.gz NGNPTWSPSMTDRG-UHFFFAOYSA-N 0 0 167.143 1.131 50 0 ADAARN Nc1nc2cc(F)ccc2o1 8614802 169306388 /nfs/dbraw/zinc/30/63/88/169306388.db2.gz PFPSBRGOJCFWKD-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 in-vitro ADAARN Nc1nc2c(O)cccc2o1 95931375 169306417 /nfs/dbraw/zinc/30/64/17/169306417.db2.gz LZTLRHAWJHOHON-UHFFFAOYSA-N 0 0 150.137 1.116 50 0 ADAARN Nc1nc2c(s1)CCCC2=O 83117021 169306429 /nfs/dbraw/zinc/30/64/29/169306429.db2.gz AYSCUQOLIIAARX-UHFFFAOYSA-N 0 0 168.221 1.244 50 0 ADAARN Nc1nc2ccc(O)cc2s1 330070 169306435 /nfs/dbraw/zinc/30/64/35/169306435.db2.gz VLNVTNUTGNBNBY-UHFFFAOYSA-N 0 0 166.205 1.584 50 0 in-vitro ADAARN Nc1nc2cc(Cl)cc(N)c2o1 73642816 169306436 /nfs/dbraw/zinc/30/64/36/169306436.db2.gz WKMRHYIJSHPGSI-UHFFFAOYSA-N 0 0 183.598 1.646 50 0 ADAARN Nc1nc2cc3c(cc2s1)OCO3 2455747 169306445 /nfs/dbraw/zinc/30/64/45/169306445.db2.gz GAIRHYOGMGDIGP-UHFFFAOYSA-N 0 0 194.215 1.607 50 0 in-vitro ADAARN Nc1nc2c(o1)CCCC2 3639081 169306491 /nfs/dbraw/zinc/30/64/91/169306491.db2.gz WHPXIOARQDHUIK-UHFFFAOYSA-N 0 0 138.170 1.136 50 0 ADAARN Nc1[nH+]c2c(cc1C(=O)[O-])CCCC2 4824244 169306502 /nfs/dbraw/zinc/30/65/02/169306502.db2.gz LDDVELARZBGXHQ-UHFFFAOYSA-N 0 0 192.218 1.241 50 0 in-vitro ADAARN Nc1nc2ccc(CO)cc2s1 34162151 169306506 /nfs/dbraw/zinc/30/65/06/169306506.db2.gz LPMULTSCZSOABY-UHFFFAOYSA-N 0 0 180.232 1.371 50 0 in-vitro ADAARN Nc1nc(Oc2ccccc2)ns1 39618107 169306540 /nfs/dbraw/zinc/30/65/40/169306540.db2.gz YUTKYGVDWNJZEL-UHFFFAOYSA-N 0 0 193.231 1.913 50 0 ADAARN Nc1nc2ccc(Cl)cc2c(=O)[nH]1 71773827 169306554 /nfs/dbraw/zinc/30/65/54/169306554.db2.gz CJKXQWRVWOTKRW-UHFFFAOYSA-N 0 0 195.609 1.159 50 0 ADAARN Nc1nc2c(F)cccc2[nH]1 54405087 169306581 /nfs/dbraw/zinc/30/65/81/169306581.db2.gz SEBBYGDROFRJJG-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN Nc1nc(Cl)cc(=S)[nH]1 17302056 169306644 /nfs/dbraw/zinc/30/66/44/169306644.db2.gz UQTKZJINYXFFHD-UHFFFAOYSA-N 0 0 161.617 1.001 50 0 in-vitro ADAARN Nc1nc2c(s1)CCCCC2 2533979 169306673 /nfs/dbraw/zinc/30/66/73/169306673.db2.gz RTUODTFOELDCNI-UHFFFAOYSA-N 0 0 168.265 1.994 50 0 in-vitro ADAARN Nc1nc2c(Cl)cccc2[nH]1 47818715 169306674 /nfs/dbraw/zinc/30/66/74/169306674.db2.gz WDGDTHWKGHBYNL-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1nc2c(s1)CSCC2 42335314 169306741 /nfs/dbraw/zinc/30/67/41/169306741.db2.gz HSVRMINVNBNVOD-UHFFFAOYSA-N 0 0 172.278 1.515 50 0 in-vitro ADAARN Nc1nc2c(s1)CCCC2 4036705 169306759 /nfs/dbraw/zinc/30/67/59/169306759.db2.gz SMWAOXCEPHEGFV-UHFFFAOYSA-N 0 0 154.238 1.604 50 0 in-vitro ADAARN Nc1nc2c(s1)C(=O)CCC2 3896145 169306818 /nfs/dbraw/zinc/30/68/18/169306818.db2.gz JAZOMJIYYHHUBH-UHFFFAOYSA-N 0 0 168.221 1.244 50 0 in-vitro ADAARN Nc1nc2cc(Cl)c(N)cc2o1 228902652 169306866 /nfs/dbraw/zinc/30/68/66/169306866.db2.gz KHUTXMVWZQVTJX-UHFFFAOYSA-N 0 0 183.598 1.646 50 0 ADAARN Nc1nc2c(s1)CCC2 17126087 169306891 /nfs/dbraw/zinc/30/68/91/169306891.db2.gz HUKBELGUWQLEFD-UHFFFAOYSA-N 0 0 140.211 1.214 50 0 in-vitro ADAARN Nc1nc2c(F)c(F)ccc2[nH]1 45820939 169306911 /nfs/dbraw/zinc/30/69/11/169306911.db2.gz QFOXRSPCDPVIGZ-UHFFFAOYSA-N 0 0 169.134 1.423 50 0 ADAARN Nc1nc2c(O)cccc2s1 17158381 169307016 /nfs/dbraw/zinc/30/70/16/169307016.db2.gz PFQJPSASUCHKRO-UHFFFAOYSA-N 0 0 166.205 1.584 50 0 in-vitro ADAARN Nc1nc2cc(O)ccc2s1 34245836 169307020 /nfs/dbraw/zinc/30/70/20/169307020.db2.gz PIERIBXILPXPFL-UHFFFAOYSA-N 0 0 166.205 1.584 50 0 in-vitro ADAARN Nc1nc2ccc(O)cc2o1 228902672 169307118 /nfs/dbraw/zinc/30/71/18/169307118.db2.gz DHVVLFDEVIVGAO-UHFFFAOYSA-N 0 0 150.137 1.116 50 0 ADAARN Nc1nc2c(N)cccc2s1 19737453 169307129 /nfs/dbraw/zinc/30/71/29/169307129.db2.gz JHRMJWGBGBDNJE-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 ADAARN Nc1nc2ccc(C=O)cc2s1 9291101 169307162 /nfs/dbraw/zinc/30/71/62/169307162.db2.gz DCNYZCPMDDDDLR-UHFFFAOYSA-N 0 0 178.216 1.691 50 0 in-vitro ADAARN Nc1nc2ccc(Cl)nc2s1 1510874 169307186 /nfs/dbraw/zinc/30/71/86/169307186.db2.gz WCCLUBJCLSIZOC-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 in-vitro ADAARN Nc1nc2ccc(F)cc2o1 40354842 169307227 /nfs/dbraw/zinc/30/72/27/169307227.db2.gz PEHUCNWTDVPWNC-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 in-vitro ADAARN Nc1nc2c(F)cccc2o1 97757399 169307270 /nfs/dbraw/zinc/30/72/70/169307270.db2.gz ZIBMOOAPLHTWBT-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 ADAARN Nc1nc2ccc(F)c(F)c2o1 75883642 169307273 /nfs/dbraw/zinc/30/72/73/169307273.db2.gz WZBXVWGBYIJIBC-UHFFFAOYSA-N 0 0 170.118 1.688 50 0 ADAARN Nc1nc2ccc(C=O)cc2o1 97757454 169307295 /nfs/dbraw/zinc/30/72/95/169307295.db2.gz ZUQYLMVOVYMYOS-UHFFFAOYSA-N 0 0 162.148 1.223 50 0 ADAARN Nc1nc2cc(Cl)cc(C=O)c2o1 228903033 169307331 /nfs/dbraw/zinc/30/73/31/169307331.db2.gz GKDLBKZSCZLIKN-UHFFFAOYSA-N 0 0 196.593 1.876 50 0 ADAARN Nc1nc2c(F)cc(F)cc2o1 54932538 169307346 /nfs/dbraw/zinc/30/73/46/169307346.db2.gz GRUJYULCYAYSAF-UHFFFAOYSA-N 0 0 170.118 1.688 50 0 ADAARN Nc1nc2cc3c[nH]nc3cc2s1 95931530 169307423 /nfs/dbraw/zinc/30/74/23/169307423.db2.gz VASKFQUUISIOLT-UHFFFAOYSA-N 0 0 190.231 1.755 50 0 ADAARN Nc1nc2cc(F)c(F)cc2o1 62498575 169307431 /nfs/dbraw/zinc/30/74/31/169307431.db2.gz WDSCAEDSVIVMAG-UHFFFAOYSA-N 0 0 170.118 1.688 50 0 ADAARN Nc1ncc(Cl)cc1O 38482071 169307504 /nfs/dbraw/zinc/30/75/04/169307504.db2.gz BMRXXBXPVJOAMM-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 in-vitro ADAARN Nc1nc2ccccc2c(=O)s1 196397 169307507 /nfs/dbraw/zinc/30/75/07/169307507.db2.gz GREDHPLKDSOPMQ-UHFFFAOYSA-N 0 0 178.216 1.239 50 0 ADAARN Nc1ncc(Br)cc1O 38258587 169307522 /nfs/dbraw/zinc/30/75/22/169307522.db2.gz YQADLKDQAXAIKW-UHFFFAOYSA-N 0 0 189.012 1.132 50 0 in-vitro ADAARN Nc1ncc(C(F)(F)F)c(Cl)n1 95929510 169307567 /nfs/dbraw/zinc/30/75/67/169307567.db2.gz UWPIJBRPRPTDTI-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 in-vitro ADAARN Nc1nc2cccc(O)c2o1 108281969 169307580 /nfs/dbraw/zinc/30/75/80/169307580.db2.gz BLAGMESUCVVKBY-UHFFFAOYSA-N 0 0 150.137 1.116 50 0 ADAARN Nc1nc2ncc(Cl)cc2s1 84225511 169307604 /nfs/dbraw/zinc/30/76/04/169307604.db2.gz DAKCANRQGNBAJS-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 ADAARN Nc1nc2ncccc2s1 79058077 169307617 /nfs/dbraw/zinc/30/76/17/169307617.db2.gz IEYYNUMVUFLNAZ-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncc(C2(O)CCCCC2)s1 95883832 169307622 /nfs/dbraw/zinc/30/76/22/169307622.db2.gz ZZVUYAJMCLZPFK-UHFFFAOYSA-N 0 0 198.291 1.877 50 0 in-vitro ADAARN Nc1nc2cccc(O)c2s1 45237457 169307663 /nfs/dbraw/zinc/30/76/63/169307663.db2.gz AMBHNZCZUDCPCY-UHFFFAOYSA-N 0 0 166.205 1.584 50 0 in-vitro ADAARN Nc1ncc(C2CC2)s1 39118562 169307666 /nfs/dbraw/zinc/30/76/66/169307666.db2.gz BXYAYILDSNLZLU-UHFFFAOYSA-N 0 0 140.211 1.603 50 0 in-vitro ADAARN Nc1ncc(-c2cccnc2)s1 38068918 169307679 /nfs/dbraw/zinc/30/76/79/169307679.db2.gz APDVGCUZIITDCP-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1nc2ccnc(Cl)c2s1 95704832 169307690 /nfs/dbraw/zinc/30/76/90/169307690.db2.gz LYEBMENNSPEVTF-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 ADAARN Nc1ncc(Cl)c2nc[nH]c12 36436910 169307698 /nfs/dbraw/zinc/30/76/98/169307698.db2.gz JNVAYRKQQLXCQL-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 ADAARN Nc1nc2nc(F)ccc2s1 89229418 169307748 /nfs/dbraw/zinc/30/77/48/169307748.db2.gz JMNYDAMMUQXAQT-UHFFFAOYSA-N 0 0 169.184 1.413 50 0 ADAARN Nc1ncc(Cl)c(Cl)c1N 38540440 169307750 /nfs/dbraw/zinc/30/77/50/169307750.db2.gz GOVJRSTWOQZULF-UHFFFAOYSA-N 0 0 178.022 1.553 50 0 in-vitro ADAARN Nc1ncc(Cl)cc1C=O 29753702 169307789 /nfs/dbraw/zinc/30/77/89/169307789.db2.gz IJLNTKNOWITPHC-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 ADAARN Nc1nc2cnccc2s1 34257687 169307822 /nfs/dbraw/zinc/30/78/22/169307822.db2.gz OSHXRTVCVNSLPD-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncc(-c2ccccc2)nn1 230584 169307825 /nfs/dbraw/zinc/30/78/25/169307825.db2.gz NIJQGEJYKLRADI-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN Nc1ncc(C(F)(F)F)cc1C=O 66054311 169307828 /nfs/dbraw/zinc/30/78/28/169307828.db2.gz NIQLESVRCYJLFZ-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1ncc(-c2cncc(F)c2)cn1 98209893 169307838 /nfs/dbraw/zinc/30/78/38/169307838.db2.gz ZIVQFAOYFKIQEM-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 in-vitro ADAARN Nc1nc2ccsc2s1 39224058 169307845 /nfs/dbraw/zinc/30/78/45/169307845.db2.gz LSMRPDKQKVTVNE-UHFFFAOYSA-N 0 0 156.235 1.940 50 0 in-vitro ADAARN Nc1nc2ccccc2o1 8581625 169307863 /nfs/dbraw/zinc/30/78/63/169307863.db2.gz JPBLHOJFMBOCAF-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1ncc(-c2ccncc2)s1 40231657 169307872 /nfs/dbraw/zinc/30/78/72/169307872.db2.gz UQQWEGWMBDAOET-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 ADAARN Nc1ncc(Cl)s1 17354929 169307883 /nfs/dbraw/zinc/30/78/83/169307883.db2.gz SWQWTDAWUSBMGA-UHFFFAOYSA-N 0 0 134.591 1.379 50 0 in-vitro ADAARN Nc1ncc(C2CCOCC2)s1 114933798 169307914 /nfs/dbraw/zinc/30/79/14/169307914.db2.gz IIJTWTZHFYALOC-UHFFFAOYSA-N 0 0 184.264 1.619 50 0 in-vitro ADAARN Nc1ncc(-c2ccccc2)c(=O)[nH]1 8466928 169307915 /nfs/dbraw/zinc/30/79/15/169307915.db2.gz BKXQDGXBCUTRBZ-UHFFFAOYSA-N 0 0 187.202 1.019 50 0 ADAARN Nc1ncc(Cl)cc1F 16158481 169307921 /nfs/dbraw/zinc/30/79/21/169307921.db2.gz FPUPPVDVOFJSEP-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1ncc(C2CC2)o1 96509273 169307933 /nfs/dbraw/zinc/30/79/33/169307933.db2.gz CZZSAKYYDACTNC-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 in-vitro ADAARN Nc1ncc(-c2ccccn2)cn1 72192103 169307943 /nfs/dbraw/zinc/30/79/43/169307943.db2.gz IWYRVFRXVODLQJ-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN Nc1ncc(C(F)(F)F)cc1F 21304412 169307953 /nfs/dbraw/zinc/30/79/53/169307953.db2.gz HAVVQRHBCUBQGG-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 in-vitro ADAARN Nc1ncc(Cl)c(Cl)n1 39089079 169307956 /nfs/dbraw/zinc/30/79/56/169307956.db2.gz LCNPRNSOGSLJFZ-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1ncc(Br)cc1F 40186608 169307993 /nfs/dbraw/zinc/30/79/93/169307993.db2.gz QLXASFJHUCKEHU-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1ncc(-c2ccccc2)cn1 5775813 169307994 /nfs/dbraw/zinc/30/79/94/169307994.db2.gz JYGOFGJNWGAPAN-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ncc(C(F)(F)F)o1 20357591 169308002 /nfs/dbraw/zinc/30/80/02/169308002.db2.gz OUSMDDBAOJWGMN-UHFFFAOYSA-N 0 0 152.075 1.276 50 0 ADAARN Nc1nc2ncc(Cl)nc2s1 84225980 169308047 /nfs/dbraw/zinc/30/80/47/169308047.db2.gz WOCRMGRXLKJGHJ-UHFFFAOYSA-N 0 0 186.627 1.322 50 0 ADAARN Nc1nc2cc(Cl)cnc2[nH]1 3908916 169308064 /nfs/dbraw/zinc/30/80/64/169308064.db2.gz MFBUQPGPKIZQAS-UHFFFAOYSA-N 0 0 168.587 1.194 50 0 ADAARN Nc1nc2cnc(Cl)nc2s1 95347838 169308098 /nfs/dbraw/zinc/30/80/98/169308098.db2.gz ONMGRHDYVJLZID-UHFFFAOYSA-N 0 0 186.627 1.322 50 0 in-vitro ADAARN Nc1nc2ccccc2s1 6476824 169308121 /nfs/dbraw/zinc/30/81/21/169308121.db2.gz UHGULLIUJBCTEF-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1nc2ccc3n[nH]cc3c2s1 45237938 169308133 /nfs/dbraw/zinc/30/81/33/169308133.db2.gz JRNYMSODKDRXJW-UHFFFAOYSA-N 0 0 190.231 1.755 50 0 ADAARN Nc1ncc(C(F)(F)F)cc1O 216638493 169308149 /nfs/dbraw/zinc/30/81/49/169308149.db2.gz NMUNUKLWMJMWMC-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 in-vitro ADAARN Nc1ncc(C(F)(F)F)cn1 34515201 169308152 /nfs/dbraw/zinc/30/81/52/169308152.db2.gz OUVVCECMELPNNT-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1nc2cccc(F)c2o1 62498464 169308160 /nfs/dbraw/zinc/30/81/60/169308160.db2.gz WUHCQEXONBXTHQ-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 ADAARN Nc1ncc(-c2ccccc2)o1 39270892 169308168 /nfs/dbraw/zinc/30/81/68/169308168.db2.gz IUHYFLKPKSFRCT-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1ncc(-c2ccccc2)c(N)n1 40057 169308209 /nfs/dbraw/zinc/30/82/09/169308209.db2.gz FUVWRUJASRBHEK-UHFFFAOYSA-N 0 0 186.218 1.308 50 0 in-vitro ADAARN Nc1ncc(-c2ccccn2)s1 72204641 169308224 /nfs/dbraw/zinc/30/82/24/169308224.db2.gz UABSMBMZBUXKPZ-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1ncc(-c2cnccn2)s1 69048755 169308225 /nfs/dbraw/zinc/30/82/25/169308225.db2.gz VEBVOFWRSKHMGH-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 ADAARN Nc1nc2cccnc2s1 8251251 169308246 /nfs/dbraw/zinc/30/82/46/169308246.db2.gz OGWPHTRWLWDCOC-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncc(-c2ccccc2C=O)cn1 2563846 169308261 /nfs/dbraw/zinc/30/82/61/169308261.db2.gz YWJYEVPDHFSBMD-UHFFFAOYSA-N 0 0 199.213 1.538 50 0 ADAARN Nc1nc2ccncc2s1 40448585 169308268 /nfs/dbraw/zinc/30/82/68/169308268.db2.gz CUPNTGIGCVTGFR-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncc(C2CCC2)s1 39366094 169308277 /nfs/dbraw/zinc/30/82/77/169308277.db2.gz XMWHARKMQLUURY-UHFFFAOYSA-N 0 0 154.238 1.993 50 0 ADAARN Nc1ncc(Cl)nc1C(F)(F)F 77011394 169308280 /nfs/dbraw/zinc/30/82/80/169308280.db2.gz SXLGFUJXAHBBBS-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 ADAARN Nc1nc2ccccc2nc1Cl 331061 169308304 /nfs/dbraw/zinc/30/83/04/169308304.db2.gz NOFJFBHOKPHILH-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1ncc(C(F)(F)F)s1 34548960 169308329 /nfs/dbraw/zinc/30/83/29/169308329.db2.gz DMGAMZGETZDLBL-UHFFFAOYSA-N 0 0 168.143 1.744 50 0 in-vitro ADAARN Nc1nc2cccc(C=O)c2o1 228902829 169308334 /nfs/dbraw/zinc/30/83/34/169308334.db2.gz MVMSRVNOGBMCKJ-UHFFFAOYSA-N 0 0 162.148 1.223 50 0 ADAARN Nc1nc2ccccc2[nH]c1=S 38218616 169308338 /nfs/dbraw/zinc/30/83/38/169308338.db2.gz BKMAKIRBBBDROA-UHFFFAOYSA-N 0 0 177.232 1.501 50 0 ADAARN Nc1nc2cccc(Cl)c2c(=O)[nH]1 25970270 169308353 /nfs/dbraw/zinc/30/83/53/169308353.db2.gz AUGOWPBMMBVYGB-UHFFFAOYSA-N 0 0 195.609 1.159 50 0 ADAARN Nc1ncc(Br)s1 4624087 169308368 /nfs/dbraw/zinc/30/83/68/169308368.db2.gz ARHCLXWELPFVFQ-UHFFFAOYSA-N 0 0 179.042 1.488 50 0 in-vitro ADAARN Nc1ncc(Cl)cc1Cl 19230138 169308391 /nfs/dbraw/zinc/30/83/91/169308391.db2.gz OCWBGKZFOYMCCN-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Nc1ncc(Cl)nc1Cl 35874384 169308404 /nfs/dbraw/zinc/30/84/04/169308404.db2.gz AMRVETKYGCRGPJ-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1ncccc1C(F)(F)F 19735913 169308432 /nfs/dbraw/zinc/30/84/32/169308432.db2.gz YWOWJQMFMXHLQD-UHFFFAOYSA-N 0 0 162.114 1.683 50 0 ADAARN Nc1nccc2ccncc12 20984640 169308435 /nfs/dbraw/zinc/30/84/35/169308435.db2.gz SLEZIMBNRWWQJI-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ncc(O)cc1Br 21981813 169308444 /nfs/dbraw/zinc/30/84/44/169308444.db2.gz BVZMUNKWVZDBOL-UHFFFAOYSA-N 0 0 189.012 1.132 50 0 in-vitro ADAARN Nc1ncc2ccc(Cl)cc2n1 14982040 169308446 /nfs/dbraw/zinc/30/84/46/169308446.db2.gz YDOGZWNBUUUMPJ-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1[nH]ccc(=O)c1Cl 71256968 169308454 /nfs/dbraw/zinc/30/84/54/169308454.db2.gz CYSUFQDEAQWONH-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 ADAARN Nc1ncc2c(n1)CCCCC2 72417105 169308499 /nfs/dbraw/zinc/30/84/99/169308499.db2.gz WRTPXRVXSLDXBJ-UHFFFAOYSA-N 0 0 163.224 1.328 50 0 in-vitro ADAARN Nc1nccc2cc[nH]c12 40442643 169308505 /nfs/dbraw/zinc/30/85/05/169308505.db2.gz SBSKAJKJHGZYCY-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN Nc1ncc(O)cc1Cl 21981818 169308529 /nfs/dbraw/zinc/30/85/29/169308529.db2.gz WLPYIDGPFZGNPE-UHFFFAOYSA-N 0 0 144.561 1.023 50 0 in-vitro ADAARN Nc1nccc2ncccc12 20984791 169308534 /nfs/dbraw/zinc/30/85/34/169308534.db2.gz QPRRHZRNVVGWEX-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1nccc(Cl)c1C=O 66054800 169308608 /nfs/dbraw/zinc/30/86/08/169308608.db2.gz SCZVETGVSYSMBV-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 in-vitro ADAARN Nc1ncccc1C(=O)c1ccccc1 20272851 169308630 /nfs/dbraw/zinc/30/86/30/169308630.db2.gz KROYVOKHXIFHMV-UHFFFAOYSA-N 0 0 198.225 1.895 50 0 in-vitro ADAARN Nc1nccc(F)c1Cl 95768573 169308633 /nfs/dbraw/zinc/30/86/33/169308633.db2.gz HPJSYKLDUQRMFG-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Nc1ncc2c(n1)-c1ccoc1CC2 1391365 169308634 /nfs/dbraw/zinc/30/86/34/169308634.db2.gz CMVSERWVNYLVGI-UHFFFAOYSA-N 0 0 187.202 1.417 50 0 ADAARN Nc1ncc2c(n1)-c1ccccc1OC2 1613487 169308637 /nfs/dbraw/zinc/30/86/37/169308637.db2.gz AUYGNXXTXGESQL-UHFFFAOYSA-N 0 0 199.213 1.618 50 0 ADAARN Nc1ncc2cccc(Cl)c2n1 35635909 169308645 /nfs/dbraw/zinc/30/86/45/169308645.db2.gz PWVPZLGZIYQHPP-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN Nc1nccc(-c2nccs2)n1 6865143 169308661 /nfs/dbraw/zinc/30/86/61/169308661.db2.gz ZYOUDRQLSINHSE-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1ncc(F)c(C(F)(F)F)c1F 2513195 169308750 /nfs/dbraw/zinc/30/87/50/169308750.db2.gz WCQXOZYOPSARGE-UHFFFAOYSA-N 0 0 198.094 1.961 50 0 in-vitro ADAARN Nc1ncc(F)cc1Cl 91301654 169308757 /nfs/dbraw/zinc/30/87/57/169308757.db2.gz HVVNWZGOQUAJAD-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1nccc2cc(CO)ccc12 95616431 169308762 /nfs/dbraw/zinc/30/87/62/169308762.db2.gz ZGQORUBXVDCOFZ-UHFFFAOYSA-N 0 0 174.203 1.309 50 0 in-vitro ADAARN Nc1ncc2c(F)cccc2n1 14982062 169308787 /nfs/dbraw/zinc/30/87/87/169308787.db2.gz NXHNWFRDSLYMON-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN Nc1ncccc1Br 19015172 169308788 /nfs/dbraw/zinc/30/87/88/169308788.db2.gz RBCARPJOEUEZLS-UHFFFAOYSA-N 0 0 173.013 1.426 50 0 in-vitro ADAARN Nc1ncc2cc(Cl)ccc2n1 35270051 169308810 /nfs/dbraw/zinc/30/88/10/169308810.db2.gz RHALXGOIIIEADC-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1nccc2sccc12 35676907 169308828 /nfs/dbraw/zinc/30/88/28/169308828.db2.gz LIVYKAHFQBZQRL-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1nccc(Oc2ccccc2)n1 58863837 169308852 /nfs/dbraw/zinc/30/88/52/169308852.db2.gz JCHQIGPFCINYAE-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 in-vitro ADAARN Nc1ncc2c(n1)-c1ccccc1CC2 167822 169308902 /nfs/dbraw/zinc/30/89/02/169308902.db2.gz JBTKXKYATFWBAO-UHFFFAOYSA-N 0 0 197.241 1.824 50 0 in-vitro ADAARN Nc1nccc2ccccc12 154817 169308993 /nfs/dbraw/zinc/30/89/93/169308993.db2.gz OSILBMSORKFRTB-UHFFFAOYSA-N 0 0 144.177 1.817 50 0 in-vitro ADAARN Nc1ncccc1C1CC1 70621838 169309006 /nfs/dbraw/zinc/30/90/06/169309006.db2.gz BVTBNTIAVIFETQ-UHFFFAOYSA-N 0 0 134.182 1.541 50 0 ADAARN Nc1nccc(-c2cncc(F)c2)n1 87203336 169309015 /nfs/dbraw/zinc/30/90/15/169309015.db2.gz QJZGUGFNVQVOPR-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 in-vitro ADAARN Nc1nccc(-c2ccccc2O)n1 15022167 169309021 /nfs/dbraw/zinc/30/90/21/169309021.db2.gz PAHHIHLLTIABLF-UHFFFAOYSA-N 0 0 187.202 1.431 50 0 in-vitro ADAARN Nc1nccc(C(=O)c2ccccc2)n1 1395830 169309062 /nfs/dbraw/zinc/30/90/62/169309062.db2.gz BSMHWKNFGZOICW-UHFFFAOYSA-N 0 0 199.213 1.290 50 0 ADAARN Nc1nccc2ccc(CO)cc12 95616432 169309070 /nfs/dbraw/zinc/30/90/70/169309070.db2.gz BRDJELCDPZJVIF-UHFFFAOYSA-N 0 0 174.203 1.309 50 0 in-vitro ADAARN Nc1ncc2c(Cl)cccc2n1 1392365 169309084 /nfs/dbraw/zinc/30/90/84/169309084.db2.gz NUJGYORYWLHYGS-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1nccc(C2CCC2)n1 72191755 169309090 /nfs/dbraw/zinc/30/90/90/169309090.db2.gz BOXAOIOYNZXCGO-UHFFFAOYSA-N 0 0 149.197 1.326 50 0 ADAARN Nc1nccc(Br)c1N 71256031 169309104 /nfs/dbraw/zinc/30/91/04/169309104.db2.gz VDWHUTJUOZXVQW-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 in-vitro ADAARN Nc1nccc(F)c1Br 95093435 169309108 /nfs/dbraw/zinc/30/91/08/169309108.db2.gz DYQZJWKZFRTCET-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1nccc2cccnc12 154302 169309186 /nfs/dbraw/zinc/30/91/86/169309186.db2.gz LRKLTZGZHDEBME-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1ncc2cccc(F)c2n1 39089021 169309191 /nfs/dbraw/zinc/30/91/91/169309191.db2.gz QGYGXLMLUIGXGE-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN Nc1ncc(Oc2ccccc2)cn1 107132594 169309234 /nfs/dbraw/zinc/30/92/34/169309234.db2.gz NHQAZUPGCSAKCE-UHFFFAOYSA-N 0 0 187.202 1.851 50 0 ADAARN Nc1nccc(C(F)(F)F)n1 1023366 169309239 /nfs/dbraw/zinc/30/92/39/169309239.db2.gz NKOTXYPTXKUCDL-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1nccc2ccsc12 71482632 169309241 /nfs/dbraw/zinc/30/92/41/169309241.db2.gz ZUSJOPVAEBYKDF-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN Nc1nccc(-c2ccncc2)n1 1395149 169309246 /nfs/dbraw/zinc/30/92/46/169309246.db2.gz FMCZZTJYJOQZHC-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1nccc2cccc(F)c12 71482617 169309291 /nfs/dbraw/zinc/30/92/91/169309291.db2.gz UCHZRSCYULMEQZ-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Nc1[nH+]ccc2cc(C(=O)[O-])ccc12 39083320 169309294 /nfs/dbraw/zinc/30/92/94/169309294.db2.gz VTVXNZDGWAZTCO-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN Nc1nccc(-c2ccccn2)n1 166119 169309323 /nfs/dbraw/zinc/30/93/23/169309323.db2.gz RHXVSZXHWDQESH-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1nccc(-c2ccco2)n1 2388341 169309325 /nfs/dbraw/zinc/30/93/25/169309325.db2.gz JTOGGBLTIHXWEH-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1nccc(-c2ccccc2)n1 400269 169309341 /nfs/dbraw/zinc/30/93/41/169309341.db2.gz DMEGQEWPMXDRMO-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1nccc2c(CO)cccc12 95616430 169309342 /nfs/dbraw/zinc/30/93/42/169309342.db2.gz HTXKIKWXKARWLF-UHFFFAOYSA-N 0 0 174.203 1.309 50 0 in-vitro ADAARN Nc1ncc2ccccc2n1 5519265 169309352 /nfs/dbraw/zinc/30/93/52/169309352.db2.gz CZAAKPFIWJXPQT-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1nccc(-c2cccs2)n1 170329 169309353 /nfs/dbraw/zinc/30/93/53/169309353.db2.gz IXOUSLAWDHODKH-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1nccc(-c2ccsc2)n1 3884179 169309377 /nfs/dbraw/zinc/30/93/77/169309377.db2.gz JNRJJYDIHGTTAE-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1ncc2ccc(F)cc2n1 14982063 169309379 /nfs/dbraw/zinc/30/93/79/169309379.db2.gz LEJSJPUMRRROQB-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN Nc1nccc2occc12 95755953 169309393 /nfs/dbraw/zinc/30/93/93/169309393.db2.gz IWMQAUYDCYPLFK-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1nccc(-c2cccnc2)n1 2244169 169309406 /nfs/dbraw/zinc/30/94/06/169309406.db2.gz LQHQKYWYKPLKCH-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1nccc(Cl)c1Cl 14982047 169309419 /nfs/dbraw/zinc/30/94/19/169309419.db2.gz WLIWKYZJBIUWSG-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 ADAARN Nc1ncccc1Cl 19737460 169309420 /nfs/dbraw/zinc/30/94/20/169309420.db2.gz RZJPBQGRCNJYBU-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN Nc1nccc(-c2ccc(F)cc2)n1 2785499 169309425 /nfs/dbraw/zinc/30/94/25/169309425.db2.gz BMQMEWBCECPRET-UHFFFAOYSA-N 0 0 189.193 1.865 50 0 in-vitro ADAARN Nc1ncc(F)cc1Br 19616065 169309427 /nfs/dbraw/zinc/30/94/27/169309427.db2.gz KXSQMCRVUAALNE-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN Nc1nccc(C(F)(F)F)c1F 95215937 169309428 /nfs/dbraw/zinc/30/94/28/169309428.db2.gz KNEFTHGYNUOCEH-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 in-vitro ADAARN Nc1ncnc2sccc12 2243965 169309595 /nfs/dbraw/zinc/30/95/95/169309595.db2.gz DYTQGJLVGDSCLF-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncnc2cc(F)cc(F)c12 95930567 169309601 /nfs/dbraw/zinc/30/96/01/169309601.db2.gz NYFDGPMNPMSMLC-UHFFFAOYSA-N 0 0 181.145 1.490 50 0 ADAARN Nc1ncnc2ccc(F)cc12 40571739 169309604 /nfs/dbraw/zinc/30/96/04/169309604.db2.gz ARIXAZJLBIBWSR-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 in-vitro ADAARN Nc1ncnc2[nH]c3c(c12)CCCC3 3140711 169309614 /nfs/dbraw/zinc/30/96/14/169309614.db2.gz GKKITIFSWKFEKP-UHFFFAOYSA-N 0 0 188.234 1.419 50 0 ADAARN Nc1ncccc1OC(F)(F)F 91302211 169309647 /nfs/dbraw/zinc/30/96/47/169309647.db2.gz WCRYAXUZQGCSAO-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 ADAARN Nc1ncnn1-c1ccc(F)cc1F 54404498 169309653 /nfs/dbraw/zinc/30/96/53/169309653.db2.gz ULMWXSGETPOJKA-UHFFFAOYSA-N 0 0 196.160 1.128 50 0 ADAARN Nc1ncn(CCc2ccccc2)n1 21663282 169309668 /nfs/dbraw/zinc/30/96/68/169309668.db2.gz BOUSFHMHFMNBFO-UHFFFAOYSA-N 0 0 188.234 1.103 50 0 ADAARN Nc1ncccc1OC1CCCC1 34957973 169309680 /nfs/dbraw/zinc/30/96/80/169309680.db2.gz PIZGOCQQIDSWGV-UHFFFAOYSA-N 0 0 178.235 1.985 50 0 ADAARN Nc1ncnc2ccsc12 37382703 169309685 /nfs/dbraw/zinc/30/96/85/169309685.db2.gz QIZMFTNGJPBSBT-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN Nc1ncnc(Cl)c1C1CC1 38540110 169309710 /nfs/dbraw/zinc/30/97/10/169309710.db2.gz FXFFIVIQJGJJDP-UHFFFAOYSA-N 0 0 169.615 1.590 50 0 ADAARN Nc1ncn(Cc2cccc(F)c2)n1 2558436 169309756 /nfs/dbraw/zinc/30/97/56/169309756.db2.gz ZPGFBVGIPURWSG-UHFFFAOYSA-N 0 0 192.197 1.048 50 0 ADAARN Nc1ncnc(Cl)c1Cl 39089089 169309795 /nfs/dbraw/zinc/30/97/95/169309795.db2.gz ISTJUVRUUBNZNB-UHFFFAOYSA-N 0 0 163.995 1.366 50 0 in-vitro ADAARN Nc1ncn(Cc2ccccc2F)n1 2558423 169309810 /nfs/dbraw/zinc/30/98/10/169309810.db2.gz RCNGYKFDIGXLKW-UHFFFAOYSA-N 0 0 192.197 1.048 50 0 ADAARN Nc1ncnc2sc3c(c12)CCC3 110227 169309849 /nfs/dbraw/zinc/30/98/49/169309849.db2.gz VHROFEHOOFIVDR-UHFFFAOYSA-N 0 0 191.259 1.762 50 0 in-vitro ADAARN Nc1ncnc(Cl)c1C(F)(F)F 96300591 169309889 /nfs/dbraw/zinc/30/98/89/169309889.db2.gz YGTGEPANSPZGMM-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 ADAARN Nc1ncnc(Nc2ccccc2)n1 907 169309895 /nfs/dbraw/zinc/30/98/95/169309895.db2.gz YMFGJWGABDOFID-UHFFFAOYSA-N 0 0 187.206 1.197 50 0 in-man ADAARN Nc1ncn(Cc2ccc(F)cc2)n1 2558428 169309897 /nfs/dbraw/zinc/30/98/97/169309897.db2.gz SBEAJHSDNRJTAX-UHFFFAOYSA-N 0 0 192.197 1.048 50 0 in-vitro ADAARN Nc1ncncc1-c1ccc(F)cc1 1561461 169309976 /nfs/dbraw/zinc/30/99/76/169309976.db2.gz MSKBOHZOGUHTPW-UHFFFAOYSA-N 0 0 189.193 1.865 50 0 ADAARN Nc1ncnc2cc(F)ccc12 40571745 169309994 /nfs/dbraw/zinc/30/99/94/169309994.db2.gz OYFIRSZBPDFONT-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN Nc1ncnc2cc(Cl)ccc12 70286926 169310017 /nfs/dbraw/zinc/31/00/17/169310017.db2.gz ZYCLVMJKFGHNKX-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN Nc1nccnc1-c1ccccc1 34080088 169310018 /nfs/dbraw/zinc/31/00/18/169310018.db2.gz HZNLSEFDJFDNFU-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ncnc(-c2ccccc2)n1 2039199 169310026 /nfs/dbraw/zinc/31/00/26/169310026.db2.gz COIXVMRSSZXQKF-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN Nc1ncnc2cccc(Cl)c12 5740884 169310037 /nfs/dbraw/zinc/31/00/37/169310037.db2.gz KVMMCMXPOLUVRL-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1ncccc1OC(F)F 20483737 169310048 /nfs/dbraw/zinc/31/00/48/169310048.db2.gz URJOUYRTHKWERB-UHFFFAOYSA-N 0 0 160.123 1.265 50 0 in-vitro ADAARN Nc1ncnc2ccc(Cl)nc12 148863234 169310050 /nfs/dbraw/zinc/31/00/50/169310050.db2.gz QPYPQWUXCWISAT-UHFFFAOYSA-N 0 0 180.598 1.260 50 0 in-vitro ADAARN Nc1ncnc2ccc(Cl)cc12 389257 169310232 /nfs/dbraw/zinc/31/02/32/169310232.db2.gz KMYOLSIBCDCWQQ-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 in-vitro ADAARN Nc1ncnc2cccc(F)c12 111767 169310278 /nfs/dbraw/zinc/31/02/78/169310278.db2.gz KKLLTCMELJRTDI-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 in-vitro ADAARN Nc1ncn(C2CCCCC2)n1 37730121 169310289 /nfs/dbraw/zinc/31/02/89/169310289.db2.gz HADFJARZQWSNHR-UHFFFAOYSA-N 0 0 166.228 1.366 50 0 in-vitro ADAARN Nc1ncncc1-c1ccccc1 343318 169310357 /nfs/dbraw/zinc/31/03/57/169310357.db2.gz RIQAUNNLIXGOAK-UHFFFAOYSA-N 0 0 171.203 1.726 50 0 in-vitro ADAARN Nc1ncnc2ccccc12 331945 169310377 /nfs/dbraw/zinc/31/03/77/169310377.db2.gz DRYRBWIFRVMRPV-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1nccnc1C(F)(F)F 91252204 169310378 /nfs/dbraw/zinc/31/03/78/169310378.db2.gz GDOQHWXDKQJKLT-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 in-vitro ADAARN Nc1ncccc1OCC(F)(F)F 20483739 169310399 /nfs/dbraw/zinc/31/03/99/169310399.db2.gz BSSPNISMQJMZBJ-UHFFFAOYSA-N 0 0 192.140 1.605 50 0 ADAARN Nc1ncncc1-c1cccs1 11737090 169310402 /nfs/dbraw/zinc/31/04/02/169310402.db2.gz PBROWXUBIWNCPD-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 ADAARN Nc1ncccc1N1CCCC1 95348333 169310438 /nfs/dbraw/zinc/31/04/38/169310438.db2.gz XWKNLPFCARFTAF-UHFFFAOYSA-N 0 0 163.224 1.264 50 0 in-vitro ADAARN Nc1nnc(-c2ccc(F)cc2F)o1 19282030 169310530 /nfs/dbraw/zinc/31/05/30/169310530.db2.gz CMSLVSMYYJLWGO-UHFFFAOYSA-N 0 0 197.144 1.597 50 0 in-vitro ADAARN Nc1nnc(-c2ccco2)s1 17173600 169310537 /nfs/dbraw/zinc/31/05/37/169310537.db2.gz NJIPARYFCVPPCA-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1nnc(Cl)c2ccccc12 2565605 169310557 /nfs/dbraw/zinc/31/05/57/169310557.db2.gz IJYLJLPFNAQRLL-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN Nc1nnc(CC2CCCC2)s1 2597437 169310561 /nfs/dbraw/zinc/31/05/61/169310561.db2.gz WELHTTQQQDXIDI-UHFFFAOYSA-N 0 0 183.280 1.853 50 0 in-vitro ADAARN Nc1nnc(-c2ccc(O)cc2)s1 530971 169310563 /nfs/dbraw/zinc/31/05/63/169310563.db2.gz ZLHDTOUWXDZDGO-UHFFFAOYSA-N 0 0 193.231 1.493 50 0 in-vitro ADAARN Nc1nnc(-c2cccc(Cl)c2)o1 6092401 169310565 /nfs/dbraw/zinc/31/05/65/169310565.db2.gz ZESRETSPEZRIPB-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nnc(C(F)(F)F)cc1Cl 115053774 169310601 /nfs/dbraw/zinc/31/06/01/169310601.db2.gz ZYXIWSKXWCDGFG-UHFFFAOYSA-N 0 0 197.547 1.731 50 0 ADAARN Nc1nnc(Cc2cccs2)s1 2581645 169310619 /nfs/dbraw/zinc/31/06/19/169310619.db2.gz APSBLGAQNPFHCG-UHFFFAOYSA-N 0 0 197.288 1.773 50 0 in-vitro ADAARN Nc1nnc(/C=C/c2ccccc2)o1 8655131 169310630 /nfs/dbraw/zinc/31/06/30/169310630.db2.gz IVPQAOFOTKZPSZ-VOTSOKGWSA-N 0 0 187.202 1.822 50 0 ADAARN Nc1nnc(C(F)F)s1 20475421 169310646 /nfs/dbraw/zinc/31/06/46/169310646.db2.gz NBGMELMIAOKZSD-UHFFFAOYSA-N 0 0 151.141 1.058 50 0 in-vitro ADAARN Nc1nnc(-c2cccc(F)c2)s1 382954 169310677 /nfs/dbraw/zinc/31/06/77/169310677.db2.gz HIUFXEMEPWWSHH-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 in-vitro ADAARN Nc1nnc(Cc2ccsc2)o1 20252039 169310698 /nfs/dbraw/zinc/31/06/98/169310698.db2.gz GNGZAOAKZXIAQE-UHFFFAOYSA-N 0 0 181.220 1.304 50 0 in-vitro ADAARN Nc1nnc(N2CCCCC2)s1 1418495 169310701 /nfs/dbraw/zinc/31/07/01/169310701.db2.gz ULKCIZIQEBWQFJ-UHFFFAOYSA-N 0 0 184.268 1.111 50 0 in-vitro ADAARN Nc1nnc(CC(F)(F)F)s1 36870636 169310707 /nfs/dbraw/zinc/31/07/07/169310707.db2.gz CDSRXGMMNMKIAT-UHFFFAOYSA-N 0 0 183.158 1.225 50 0 ADAARN Nc1nnc(Cc2ccccc2F)o1 19271443 169310751 /nfs/dbraw/zinc/31/07/51/169310751.db2.gz NOTAHFVAQOJMKW-UHFFFAOYSA-N 0 0 193.181 1.382 50 0 in-vitro ADAARN Nc1nnc(CC2CC2)s1 335681 169310761 /nfs/dbraw/zinc/31/07/61/169310761.db2.gz WBXJSQZWPQDHJY-UHFFFAOYSA-N 0 0 155.226 1.073 50 0 ADAARN Nc1nnc(/C=C/c2ccco2)s1 4099807 169310765 /nfs/dbraw/zinc/31/07/65/169310765.db2.gz VQXCMIQLBKLRAB-ONEGZZNKSA-N 0 0 193.231 1.884 50 0 in-vitro ADAARN Nc1nnc(NCc2ccccc2)o1 97053723 169310773 /nfs/dbraw/zinc/31/07/73/169310773.db2.gz GHUNXWZWFGGJJR-UHFFFAOYSA-N 0 0 190.206 1.264 50 0 in-vitro ADAARN Nc1nnc(C(F)(F)F)s1 17045419 169310795 /nfs/dbraw/zinc/31/07/95/169310795.db2.gz LTEUXHSAYOSFGQ-UHFFFAOYSA-N 0 0 169.131 1.139 50 0 in-vitro ADAARN Nc1nn(-c2ccccc2)c(=S)[nH]1 13115178 169310801 /nfs/dbraw/zinc/31/08/01/169310801.db2.gz LGTVZBMFUQZSDK-UHFFFAOYSA-N 0 0 192.247 1.512 50 0 ADAARN Nc1nnc(-c2cccs2)s1 2571726 169310812 /nfs/dbraw/zinc/31/08/12/169310812.db2.gz DADKTCVAPDOGJQ-UHFFFAOYSA-N 0 0 183.261 1.849 50 0 in-vitro ADAARN Nc1nnc(C2CCC2)s1 8727025 169310815 /nfs/dbraw/zinc/31/08/15/169310815.db2.gz ROBHTWLKDVLHNY-UHFFFAOYSA-N 0 0 155.226 1.388 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2Cl)o1 2566308 169310836 /nfs/dbraw/zinc/31/08/36/169310836.db2.gz VVKFAXPORKOLTL-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nnc(-c2cccc(O)c2)s1 19874317 169310844 /nfs/dbraw/zinc/31/08/44/169310844.db2.gz FQUOYEHJJRUIQC-UHFFFAOYSA-N 0 0 193.231 1.493 50 0 in-vitro ADAARN Nc1nnc(-c2cccs2)o1 11919931 169310846 /nfs/dbraw/zinc/31/08/46/169310846.db2.gz XNRKGPFTYJTUJZ-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2)o1 8614564 169310850 /nfs/dbraw/zinc/31/08/50/169310850.db2.gz CQSFYCBGVMWPCM-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2F)s1 63851 169310859 /nfs/dbraw/zinc/31/08/59/169310859.db2.gz COIYYVXYSKVNIO-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 in-vitro ADAARN Nc1nnc(-c2ccncc2)s1 193395 169310860 /nfs/dbraw/zinc/31/08/60/169310860.db2.gz KTWDTPBHCWJWGJ-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 ADAARN Nc1nnc(-c2ccc(F)cc2)s1 216854 169310866 /nfs/dbraw/zinc/31/08/66/169310866.db2.gz WRSVCKNLHZWSNJ-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 in-vitro ADAARN Nc1nnc(Cc2ccccc2)o1 2531022 169310872 /nfs/dbraw/zinc/31/08/72/169310872.db2.gz UEHXUDSFIIVUNO-UHFFFAOYSA-N 0 0 175.191 1.243 50 0 in-vitro ADAARN Nc1nnc(N2CCCCCC2)s1 3913664 169310883 /nfs/dbraw/zinc/31/08/83/169310883.db2.gz OQLGBSGAQITNNB-UHFFFAOYSA-N 0 0 198.295 1.501 50 0 ADAARN Nc1nnc(-c2ccccn2)s1 4656068 169310921 /nfs/dbraw/zinc/31/09/21/169310921.db2.gz XRSWPYZJJLNMNK-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 in-vitro ADAARN Nc1nnc(-c2ccncc2Cl)o1 85704182 169310931 /nfs/dbraw/zinc/31/09/31/169310931.db2.gz GCKCANMYUXHJHY-UHFFFAOYSA-N 0 0 196.597 1.367 50 0 in-vitro ADAARN Nc1nnc(-c2ccc(F)cc2)o1 392163 169310940 /nfs/dbraw/zinc/31/09/40/169310940.db2.gz OPZGULFMUGGIAS-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2O)s1 108522 169310950 /nfs/dbraw/zinc/31/09/50/169310950.db2.gz HZGMYJKHGDYTGS-UHFFFAOYSA-N 0 0 193.231 1.493 50 0 ADAARN Nc1nncc2ccccc12 20984652 169310965 /nfs/dbraw/zinc/31/09/65/169310965.db2.gz WTYSCLHDMXBMKM-UHFFFAOYSA-N 0 0 145.165 1.212 50 0 in-vitro ADAARN Nc1nnc(-c2cccc(F)c2)o1 19265194 169310968 /nfs/dbraw/zinc/31/09/68/169310968.db2.gz MECVUWDGVBDYDC-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1nnc(Cc2cccc(F)c2)o1 19405763 169310969 /nfs/dbraw/zinc/31/09/69/169310969.db2.gz POVVTWJLINHXTN-UHFFFAOYSA-N 0 0 193.181 1.382 50 0 in-vitro ADAARN Nc1nnc(CC2CCCCC2)o1 20252033 169311018 /nfs/dbraw/zinc/31/10/18/169311018.db2.gz PIOZWIHCOPGZAV-UHFFFAOYSA-N 0 0 181.239 1.775 50 0 ADAARN Nc1nnc(C2CCCCC2)o1 12480990 169311027 /nfs/dbraw/zinc/31/10/27/169311027.db2.gz KPJOXDBKXBMZPL-UHFFFAOYSA-N 0 0 167.212 1.700 50 0 in-vitro ADAARN Nc1nnc(CC2CCCC2)o1 19263466 169311034 /nfs/dbraw/zinc/31/10/34/169311034.db2.gz SFCHBJCTQQMHET-UHFFFAOYSA-N 0 0 167.212 1.385 50 0 in-vitro ADAARN Nc1nnc(Cc2cccs2)o1 21949639 169311041 /nfs/dbraw/zinc/31/10/41/169311041.db2.gz QMFOBSJYPCYCOP-UHFFFAOYSA-N 0 0 181.220 1.304 50 0 in-vitro ADAARN Nc1nnc(Cc2ccc(F)cc2)o1 19386929 169311048 /nfs/dbraw/zinc/31/10/48/169311048.db2.gz YZCYIPLTOREIPI-UHFFFAOYSA-N 0 0 193.181 1.382 50 0 in-vitro ADAARN Nc1nnc([C@H]2CC=CCC2)o1 48981026 169311064 /nfs/dbraw/zinc/31/10/64/169311064.db2.gz UVIGTGJSSFKAIR-LURJTMIESA-N 0 0 165.196 1.476 50 0 ADAARN Nc1nnc(-c2ccc(Cl)cc2)o1 8655129 169311084 /nfs/dbraw/zinc/31/10/84/169311084.db2.gz ZMWWZXSPDQIWAZ-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nncc(-c2ccccc2F)n1 36722181 169311101 /nfs/dbraw/zinc/31/11/01/169311101.db2.gz JBYPLQMUAUUGNW-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 in-vitro ADAARN Nc1nn(CC(F)F)c2ccccc12 54433276 169311108 /nfs/dbraw/zinc/31/11/08/169311108.db2.gz FBNGPDJTZXOKDD-UHFFFAOYSA-N 0 0 197.188 1.884 50 0 ADAARN Nc1nnc(CCC2CCCC2)o1 19391740 169311110 /nfs/dbraw/zinc/31/11/10/169311110.db2.gz IBIWZAMYAVMDQJ-UHFFFAOYSA-N 0 0 181.239 1.775 50 0 ADAARN Nc1nnc(-c2ccsc2)s1 19874321 169311121 /nfs/dbraw/zinc/31/11/21/169311121.db2.gz QLWFTOJLHORYFD-UHFFFAOYSA-N 0 0 183.261 1.849 50 0 in-vitro ADAARN Nc1nncc(-c2ccc(F)cc2)n1 4298972 169311139 /nfs/dbraw/zinc/31/11/39/169311139.db2.gz DMJSACLSZOMWMG-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 in-vitro ADAARN Nc1n[nH]c(-c2cccs2)n1 12404884 169311141 /nfs/dbraw/zinc/31/11/41/169311141.db2.gz XMLRXJVRTGHHIJ-UHFFFAOYSA-N 0 0 166.209 1.115 50 0 in-vitro ADAARN Nc1nnc(-c2ccc(O)cc2)o1 3166153 169311156 /nfs/dbraw/zinc/31/11/56/169311156.db2.gz IEQCJAQNEVFLQV-UHFFFAOYSA-N 0 0 177.163 1.024 50 0 ADAARN Nc1nncc(-c2cccc(F)c2)n1 34959337 169311158 /nfs/dbraw/zinc/31/11/58/169311158.db2.gz ANSYPNXGEXWJPP-UHFFFAOYSA-N 0 0 190.181 1.260 50 0 in-vitro ADAARN Nc1nnc(-c2ccsc2)o1 19387311 169311164 /nfs/dbraw/zinc/31/11/64/169311164.db2.gz ZISGDOCZFJCKSI-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1nnc(Cc2ccccc2)s1 208759 169311168 /nfs/dbraw/zinc/31/11/68/169311168.db2.gz HKTCSEFOSVTSQV-UHFFFAOYSA-N 0 0 191.259 1.711 50 0 in-vitro ADAARN Nc1nnc(-c2cccnc2)s1 16951972 169311202 /nfs/dbraw/zinc/31/12/02/169311202.db2.gz MCYHQUZTYSVDHW-UHFFFAOYSA-N 0 0 178.220 1.182 50 0 ADAARN Nc1nnc([C@@H]2CC=CCC2)o1 48981023 169311229 /nfs/dbraw/zinc/31/12/29/169311229.db2.gz UVIGTGJSSFKAIR-ZCFIWIBFSA-N 0 0 165.196 1.476 50 0 ADAARN Nc1ncnn1C1CCCCC1 54404574 169311244 /nfs/dbraw/zinc/31/12/44/169311244.db2.gz UDHJJKXQXFRQOL-UHFFFAOYSA-N 0 0 166.228 1.366 50 0 ADAARN Nc1nnc(CCc2ccccc2)o1 19282479 169311245 /nfs/dbraw/zinc/31/12/45/169311245.db2.gz HOUJXRMAYWZMHT-UHFFFAOYSA-N 0 0 189.218 1.437 50 0 in-vitro ADAARN Nc1nnc2cc(Cl)ccc2n1 1683312 169311248 /nfs/dbraw/zinc/31/12/48/169311248.db2.gz KTIMFFFWQOYBMI-UHFFFAOYSA-N 0 0 180.598 1.260 50 0 ADAARN Nc1nnc(-c2ccc(F)c(F)c2)o1 19386763 169311270 /nfs/dbraw/zinc/31/12/70/169311270.db2.gz QDKYRZKLWDRHBF-UHFFFAOYSA-N 0 0 197.144 1.597 50 0 in-vitro ADAARN Nc1nnc(C2CCCC2)s1 2571727 169311291 /nfs/dbraw/zinc/31/12/91/169311291.db2.gz MGSBORAJOCQFOK-UHFFFAOYSA-N 0 0 169.253 1.778 50 0 in-vitro ADAARN Nc1nnc(Cc2ccsc2)s1 8727073 169311318 /nfs/dbraw/zinc/31/13/18/169311318.db2.gz IXDWAOROOBGUEU-UHFFFAOYSA-N 0 0 197.288 1.773 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2)s1 8579317 169311326 /nfs/dbraw/zinc/31/13/26/169311326.db2.gz UHZHEOAEJRHUBW-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1nncc(-c2ccccc2)n1 336371 169311343 /nfs/dbraw/zinc/31/13/43/169311343.db2.gz IJXBFQUBVHTXGX-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 in-vitro ADAARN Nc1nnc(C2CCCC2)o1 19282771 169311366 /nfs/dbraw/zinc/31/13/66/169311366.db2.gz ZMMAKUGJTOHVRG-UHFFFAOYSA-N 0 0 153.185 1.309 50 0 in-vitro ADAARN Nc1nn(CC(F)(F)F)cc1Cl 13747841 169311392 /nfs/dbraw/zinc/31/13/92/169311392.db2.gz FEGWHDOWQAVIAF-UHFFFAOYSA-N 0 0 199.563 1.681 50 0 in-vitro ADAARN Nc1nnc(-c2ccccc2F)o1 51001 169311394 /nfs/dbraw/zinc/31/13/94/169311394.db2.gz JZHJJYLHTLIBEY-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1nnc(CN2CCCCC2)s1 36239369 169311396 /nfs/dbraw/zinc/31/13/96/169311396.db2.gz MKGSWZZCXJJABQ-UHFFFAOYSA-N 0 0 198.295 1.106 50 0 in-vitro ADAARN Nc1nnc(COc2ccccc2)o1 2016158 169311404 /nfs/dbraw/zinc/31/14/04/169311404.db2.gz FNMZIDWJZMOQAO-UHFFFAOYSA-N 0 0 191.190 1.231 50 0 in-vitro ADAARN Nc1nnc(C2CCOCC2)s1 61673027 169311428 /nfs/dbraw/zinc/31/14/28/169311428.db2.gz MWCNLYQRYJHYSE-UHFFFAOYSA-N 0 0 185.252 1.014 50 0 ADAARN Nc1nonc1Oc1ccccc1 1295948 169311458 /nfs/dbraw/zinc/31/14/58/169311458.db2.gz RCNCXFBKAPWGLX-UHFFFAOYSA-N 0 0 177.163 1.444 50 0 ADAARN Nc1oc2ccccc2c(=O)c1C=O 154514 169311501 /nfs/dbraw/zinc/31/15/01/169311501.db2.gz TVGIYZVZBKAJRR-UHFFFAOYSA-N 0 0 189.170 1.188 50 0 in-vitro ADAARN Nc1noc2ccc(F)cc12 33358877 169311522 /nfs/dbraw/zinc/31/15/22/169311522.db2.gz MBKJAWUGNSKUIU-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 in-vitro ADAARN Nc1noc2ccccc12 161908 169311528 /nfs/dbraw/zinc/31/15/28/169311528.db2.gz NLMVYUBGWZWUGB-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 in-vitro ADAARN Nc1noc2c(F)cccc12 38972974 169311580 /nfs/dbraw/zinc/31/15/80/169311580.db2.gz AKARZTWPNMKZKC-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 ADAARN Nc1oncc1-c1cccs1 52902277 169311616 /nfs/dbraw/zinc/31/16/16/169311616.db2.gz GENKXRSVEXRSSI-UHFFFAOYSA-N 0 0 166.205 1.985 50 0 ADAARN Nc1nsc(Nc2ccccc2)n1 400566 169311618 /nfs/dbraw/zinc/31/16/18/169311618.db2.gz VQILAUHHKYCEOS-UHFFFAOYSA-N 0 0 192.247 1.864 50 0 ADAARN Nc1nocc1-c1ccccc1 34448625 169311649 /nfs/dbraw/zinc/31/16/49/169311649.db2.gz JVFGZGKZJRXLPV-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 ADAARN Nc1noc2c1CCCCC2 71482019 169311658 /nfs/dbraw/zinc/31/16/58/169311658.db2.gz MTCJXSJBHHNIPK-UHFFFAOYSA-N 0 0 152.197 1.526 50 0 ADAARN Nc1nsc(-c2ccccc2)n1 41925 169311680 /nfs/dbraw/zinc/31/16/80/169311680.db2.gz WOZDQVLZCXNJPY-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN Nc1noc(-c2ccccc2F)n1 82539225 169311687 /nfs/dbraw/zinc/31/16/87/169311687.db2.gz LQFDQXJDLOGJLV-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1onc2c1cnc1ccccc12 68592068 169311713 /nfs/dbraw/zinc/31/17/13/169311713.db2.gz PXSAUQMYWOPFPU-UHFFFAOYSA-N 0 0 185.186 1.958 50 0 in-vitro ADAARN Nc1oncc1-c1ccccc1 3844483 169311757 /nfs/dbraw/zinc/31/17/57/169311757.db2.gz HFTKSZSXETZARM-UHFFFAOYSA-N 0 0 160.176 1.924 50 0 in-vitro ADAARN Nc1onc2ccccc12 26053358 169311781 /nfs/dbraw/zinc/31/17/81/169311781.db2.gz OVRJXOQDNKJZFJ-UHFFFAOYSA-N 0 0 134.138 1.410 50 0 ADAARN Nc1noc(-c2cccs2)n1 73647909 169311827 /nfs/dbraw/zinc/31/18/27/169311827.db2.gz UGBIEXMLZABNKH-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1nocc1Br 86517563 169311848 /nfs/dbraw/zinc/31/18/48/169311848.db2.gz UHQGCMMJSSSNMX-UHFFFAOYSA-N 0 0 162.974 1.019 50 0 in-vitro ADAARN Nc1sc(N)c2cnccc12 45237678 169311886 /nfs/dbraw/zinc/31/18/86/169311886.db2.gz JIYMFUNFKNXSBO-UHFFFAOYSA-N 0 0 165.221 1.461 50 0 ADAARN Nc1noc2c1CCCC2 26054499 169311902 /nfs/dbraw/zinc/31/19/02/169311902.db2.gz YTMJNWHCBGFYPZ-UHFFFAOYSA-N 0 0 138.170 1.136 50 0 in-vitro ADAARN Nc1noc2ccc(C=O)cc12 82404957 169311922 /nfs/dbraw/zinc/31/19/22/169311922.db2.gz UQYYIXGRQZJGBS-UHFFFAOYSA-N 0 0 162.148 1.223 50 0 ADAARN Nc1noc(-c2cccc(Cl)c2)n1 32622254 169311935 /nfs/dbraw/zinc/31/19/35/169311935.db2.gz PMPSRMDGRYDOMU-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 ADAARN Nc1noc(-c2ccc(Cl)cc2)n1 26479331 169311940 /nfs/dbraw/zinc/31/19/40/169311940.db2.gz UBOJOYQWDUFKGB-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nonc1-c1ccccc1 75651 169311944 /nfs/dbraw/zinc/31/19/44/169311944.db2.gz APGIIVSHRRCAPU-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1nonc1-c1ccc(Cl)cc1 75655 169311965 /nfs/dbraw/zinc/31/19/65/169311965.db2.gz NLEBVIVMWGDDRK-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nocc1C1CC1 257858274 169311993 /nfs/dbraw/zinc/31/19/93/169311993.db2.gz UNVTVJQYZDLDRV-UHFFFAOYSA-N 0 0 124.143 1.134 50 0 ADAARN Nc1nsc2ccccc12 854665 169312028 /nfs/dbraw/zinc/31/20/28/169312028.db2.gz WIJQCPIRWXSWQG-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 in-vitro ADAARN Nc1nonc1OCc1ccccc1 4343712 169312037 /nfs/dbraw/zinc/31/20/37/169312037.db2.gz RTIRPOHNOWOQPD-UHFFFAOYSA-N 0 0 191.190 1.231 50 0 ADAARN Nc1noc(Cc2ccc(F)cc2)n1 74267849 169312056 /nfs/dbraw/zinc/31/20/56/169312056.db2.gz TWPDMJKXUYUWBI-UHFFFAOYSA-N 0 0 193.181 1.382 50 0 in-vitro ADAARN Nc1onc2c1CSC2 7951901 169312079 /nfs/dbraw/zinc/31/20/79/169312079.db2.gz AJGJMXCWYPBNBJ-UHFFFAOYSA-N 0 0 142.183 1.004 50 0 in-vitro ADAARN Nc1[nH]oc2cccc(=O)c1-2 34381634 169312093 /nfs/dbraw/zinc/31/20/93/169312093.db2.gz YPPFUPCXFIIKQD-UHFFFAOYSA-N 0 0 150.137 1.116 50 0 ADAARN Nc1noc(-c2cccc(F)c2)n1 74305621 169312122 /nfs/dbraw/zinc/31/21/22/169312122.db2.gz QEUVZMCNIYDZGT-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 ADAARN Nc1onc2c1CCCC2 5175401 169312133 /nfs/dbraw/zinc/31/21/33/169312133.db2.gz CRGVRAUXLNRYKJ-UHFFFAOYSA-N 0 0 138.170 1.136 50 0 in-vitro ADAARN Nc1nonc1-c1cccs1 1295937 169312137 /nfs/dbraw/zinc/31/21/37/169312137.db2.gz ZVUZJZUKDVRNCL-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1nonc1-c1ccccc1F 20387514 169312204 /nfs/dbraw/zinc/31/22/04/169312204.db2.gz CHYRTZDRTVDTOT-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 in-vitro ADAARN Nc1nonc1-c1ccc(F)cc1 6658009 169312232 /nfs/dbraw/zinc/31/22/32/169312232.db2.gz ZCPNLNCQHQETKZ-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 ADAARN Nc1noc(-c2ccsc2)n1 75555118 169312354 /nfs/dbraw/zinc/31/23/54/169312354.db2.gz SSPHMPWJOYTMAO-UHFFFAOYSA-N 0 0 167.193 1.380 50 0 in-vitro ADAARN Nc1noc(-c2ccccc2)n1 3125019 169312356 /nfs/dbraw/zinc/31/23/56/169312356.db2.gz WEDNOTOHJOGLIK-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 in-vitro ADAARN Nc1noc2cccc(F)c12 19869410 169312393 /nfs/dbraw/zinc/31/23/93/169312393.db2.gz YYCPEUWXNKDHQE-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 in-vitro ADAARN Nc1noc(Cc2ccccc2)n1 59750246 169312406 /nfs/dbraw/zinc/31/24/06/169312406.db2.gz IYGOAQQRJOCCBB-UHFFFAOYSA-N 0 0 175.191 1.243 50 0 in-vitro ADAARN Nc1noc(-c2ccccc2Cl)n1 74242943 169312425 /nfs/dbraw/zinc/31/24/25/169312425.db2.gz VFBTTWWCHNHZJN-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1oncc1-c1cccnc1 22115533 169312431 /nfs/dbraw/zinc/31/24/31/169312431.db2.gz CZAQWMTZPBTIEZ-UHFFFAOYSA-N 0 0 161.164 1.319 50 0 ADAARN Nc1sc2c(c1CO)CCCC2 12363350 169312453 /nfs/dbraw/zinc/31/24/53/169312453.db2.gz SKPJCNQEXSSDPU-UHFFFAOYSA-N 0 0 183.276 1.701 50 0 ADAARN Nc1noc2cc(F)ccc12 38995631 169312464 /nfs/dbraw/zinc/31/24/64/169312464.db2.gz AOAYZOWGECIQOH-UHFFFAOYSA-N 0 0 152.128 1.549 50 0 in-vitro ADAARN Nc1noc(-c2ccc(F)cc2)n1 32622832 169312514 /nfs/dbraw/zinc/31/25/14/169312514.db2.gz FPZODJGOHUNENQ-UHFFFAOYSA-N 0 0 179.154 1.458 50 0 ADAARN Nc1nonc1-c1cccc(Cl)c1 20387503 169312532 /nfs/dbraw/zinc/31/25/32/169312532.db2.gz SFTKVPSMNAPDGM-UHFFFAOYSA-N 0 0 195.609 1.972 50 0 in-vitro ADAARN Nc1nsc2ncccc12 72482101 169312551 /nfs/dbraw/zinc/31/25/51/169312551.db2.gz NVOYVQKFZVOHPB-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 ADAARN Nc1nsc(-c2ccc(F)cc2)n1 36294237 169312554 /nfs/dbraw/zinc/31/25/54/169312554.db2.gz MMIMNOLKKPZKTQ-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 in-vitro ADAARN Nn1c(C2CCCCC2)n[nH]c1=S 6015943 169312617 /nfs/dbraw/zinc/31/26/17/169312617.db2.gz SAIDSKQFVRWPOQ-UHFFFAOYSA-N 0 0 198.295 1.702 50 0 in-vitro ADAARN Nn1cc(-c2ccccc2)[nH]c1=S 3075965 169312643 /nfs/dbraw/zinc/31/26/43/169312643.db2.gz ZDIHAIJCTCESGY-UHFFFAOYSA-N 0 0 191.259 1.926 50 0 ADAARN Nc1snnc1-c1ccccc1 128073 169312737 /nfs/dbraw/zinc/31/27/37/169312737.db2.gz VPHYLVGCMWSAEJ-UHFFFAOYSA-N 0 0 177.232 1.787 50 0 in-vitro ADAARN NN1C(=S)N=NC1c1ccsc1 26516726 169312870 /nfs/dbraw/zinc/31/28/70/169312870.db2.gz XITYWJCEOCCZAD-UHFFFAOYSA-N 0 0 198.276 1.009 50 0 ADAARN O=CCCO[C@H]1CCCCO1 261494488 169312924 /nfs/dbraw/zinc/31/29/24/169312924.db2.gz YTCZVYAMZNGATP-WGAJWPLOSA-N 0 0 158.197 1.601 50 0 ADAARN Nc1snnc1-c1ccccc1F 84356939 169312941 /nfs/dbraw/zinc/31/29/41/169312941.db2.gz CEIOBABREZGJGN-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 ADAARN Nc1snnc1-c1ccc(F)cc1 84356935 169313026 /nfs/dbraw/zinc/31/30/26/169313026.db2.gz JOLABDYWSGUGAM-UHFFFAOYSA-N 0 0 195.222 1.926 50 0 in-vitro ADAARN Nc1snc2ncccc12 1669068 169313197 /nfs/dbraw/zinc/31/31/97/169313197.db2.gz CWHHXMGQVKAHRX-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 ADAARN Nn1ccc2ccccc21 26058756 169313226 /nfs/dbraw/zinc/31/32/26/169313226.db2.gz VUSYGSNEEYEGGX-UHFFFAOYSA-N 0 0 132.166 1.355 50 0 in-vitro ADAARN Nc1snc2c1CCC2 39326082 169313236 /nfs/dbraw/zinc/31/32/36/169313236.db2.gz PQLLGFHUNXLZCZ-UHFFFAOYSA-N 0 0 140.211 1.214 50 0 in-vitro ADAARN Nn1c(Cl)nc2ccccc21 4742561 169313291 /nfs/dbraw/zinc/31/32/91/169313291.db2.gz SLRCPQPUVVCNPH-UHFFFAOYSA-N 0 0 167.599 1.404 50 0 ADAARN O=CCC1CC1 261494434 169313326 /nfs/dbraw/zinc/31/33/26/169313326.db2.gz XNZMPLMOHVDHSH-ONEGZZNKSA-N 0 0 84.118 1.468 50 0 ADAARN Nc1snc2ccccc12 11757536 169313368 /nfs/dbraw/zinc/31/33/68/169313368.db2.gz JSKJAICVFPRVHJ-UHFFFAOYSA-N 0 0 150.206 1.879 50 0 ADAARN NN1C(=S)N=NC1c1cccs1 17957826 169313423 /nfs/dbraw/zinc/31/34/23/169313423.db2.gz KLQXTJFVYRRYOC-UHFFFAOYSA-N 0 0 198.276 1.009 50 0 in-vitro ADAARN O=CCCO[C@@H]1CCCCO1 261494487 169313466 /nfs/dbraw/zinc/31/34/66/169313466.db2.gz YTCZVYAMZNGATP-RYEJSQLPSA-N 0 0 158.197 1.601 50 0 ADAARN Nc1snc2cccnc12 39711854 169313491 /nfs/dbraw/zinc/31/34/91/169313491.db2.gz APCKXVIYMLWSGH-UHFFFAOYSA-N 0 0 151.194 1.274 50 0 in-vitro ADAARN O=C(C1CC1)[C@H]1CCCOC1 17766587 169315812 /nfs/dbraw/zinc/31/58/12/169315812.db2.gz IKOXABGODVICSC-QMMMGPOBSA-N 0 0 154.209 1.392 50 0 ADAARN O=C(C1CC1)n1nnc2ccccc21 483421 169315896 /nfs/dbraw/zinc/31/58/96/169315896.db2.gz RFNOWHJPQDMYLI-UHFFFAOYSA-N 0 0 187.202 1.482 50 0 ADAARN O=C(C1CC1)[C@@H]1CCCOC1 17766585 169315930 /nfs/dbraw/zinc/31/59/30/169315930.db2.gz IKOXABGODVICSC-MRVPVSSYSA-N 0 0 154.209 1.392 50 0 ADAARN O=C(C(F)(F)F)C(F)(F)F 4262093 169315955 /nfs/dbraw/zinc/31/59/55/169315955.db2.gz VBZWSGALLODQNC-UHFFFAOYSA-N 0 0 166.020 1.680 50 0 in-vitro ADAARN O=C(C1CC1)N1CCc2ccccc21 142700 169316202 /nfs/dbraw/zinc/31/62/02/169316202.db2.gz GDLNXGWSSKHZBZ-UHFFFAOYSA-N 0 0 187.242 1.986 50 0 ADAARN O=C(C(F)(F)F)C(F)(F)Cl 3875510 169316348 /nfs/dbraw/zinc/31/63/48/169316348.db2.gz OJUUDWYPNQALHZ-UHFFFAOYSA-N 0 0 182.475 1.949 50 0 ADAARN O=C(C1CC1)C1CC1 1681235 169316379 /nfs/dbraw/zinc/31/63/79/169316379.db2.gz BIPUHAHGLJKIPK-UHFFFAOYSA-N 0 0 110.156 1.376 50 0 in-vitro ADAARN O=C(C1CC1)C(F)(F)F 8700957 169316613 /nfs/dbraw/zinc/31/66/13/169316613.db2.gz LMJNTMDORMMGOX-UHFFFAOYSA-N 0 0 138.088 1.528 50 0 ADAARN O=C(C1CCCC1)N1CCCC1 5382472 169316748 /nfs/dbraw/zinc/31/67/48/169316748.db2.gz HYTVAMMGXMRDJZ-UHFFFAOYSA-N 0 0 167.252 1.799 50 0 ADAARN O=C(CC(F)(F)F)C1CC1 70735802 169316787 /nfs/dbraw/zinc/31/67/87/169316787.db2.gz BFZARKPIFOUSRN-UHFFFAOYSA-N 0 0 152.115 1.918 50 0 ADAARN O=C(CC(F)(F)F)NC1CCCC1 40050938 169316870 /nfs/dbraw/zinc/31/68/70/169316870.db2.gz LTDJXMJLHHYWLE-UHFFFAOYSA-N 0 0 195.184 1.998 50 0 ADAARN O=C(C1CCOCC1)C(F)(F)F 68956714 169316909 /nfs/dbraw/zinc/31/69/09/169316909.db2.gz ZKBKZMQILQCSSC-UHFFFAOYSA-N 0 0 182.141 1.544 50 0 ADAARN O=C(C1CCCC1)N1CCOCC1 5896951 169316915 /nfs/dbraw/zinc/31/69/15/169316915.db2.gz ANSZQSWDZKSRTA-UHFFFAOYSA-N 0 0 183.251 1.035 50 0 ADAARN O=C(C1CCC1)C1CC1 84327138 169316938 /nfs/dbraw/zinc/31/69/38/169316938.db2.gz FZJDDPBUCXPYOK-UHFFFAOYSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN O=C(CC1CC1)C1CC1 39427223 169317025 /nfs/dbraw/zinc/31/70/25/169317025.db2.gz LEDDGPDZNVLLII-UHFFFAOYSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN O=C(C1CCCC1)N1CCC[C@@H](O)C1 35186925 169317064 /nfs/dbraw/zinc/31/70/64/169317064.db2.gz HRRPQWJSNLHYTG-SNVBAGLBSA-N 0 0 197.278 1.160 50 0 in-vitro ADAARN O=C(C=C(O)C1CC1)C(F)F 95952928 169317087 /nfs/dbraw/zinc/31/70/87/169317087.db2.gz UOFKQNOBCDNGOW-UHFFFAOYSA-N 0 0 162.135 1.190 50 0 in-vitro ADAARN O=C(C1CCCCC1)N1CCOCC1 1481014 169317205 /nfs/dbraw/zinc/31/72/05/169317205.db2.gz SIRWNZIGHZQJAM-UHFFFAOYSA-N 0 0 197.278 1.426 50 0 ADAARN O=C(C1CCOCC1)C1CC1 17766565 169317239 /nfs/dbraw/zinc/31/72/39/169317239.db2.gz HCKXQRPKQKTOBL-UHFFFAOYSA-N 0 0 154.209 1.392 50 0 ADAARN O=C(C=C(O)C1CC1)C1CC1 34153907 169317272 /nfs/dbraw/zinc/31/72/72/169317272.db2.gz QSEFTOYPSHMMDG-UHFFFAOYSA-N 0 0 152.193 1.335 50 0 in-vitro ADAARN O=C(C1CCCC1)N1CCC[C@H](O)C1 35186924 169317374 /nfs/dbraw/zinc/31/73/74/169317374.db2.gz HRRPQWJSNLHYTG-JTQLQIEISA-N 0 0 197.278 1.160 50 0 in-vitro ADAARN O=C(C1CCCC1)n1cccn1 6343001 169317441 /nfs/dbraw/zinc/31/74/41/169317441.db2.gz QRWFLCIKFVVANS-UHFFFAOYSA-N 0 0 164.208 1.714 50 0 ADAARN O=C(C1CCC1)N1CCCCC1 40160739 169317456 /nfs/dbraw/zinc/31/74/56/169317456.db2.gz ZSKKKXWEJSZUBT-UHFFFAOYSA-N 0 0 167.252 1.799 50 0 ADAARN O=C(C1CCCC1)N1CCC1 13021090 169317475 /nfs/dbraw/zinc/31/74/75/169317475.db2.gz QPBIRTBKUVMGJT-UHFFFAOYSA-N 0 0 153.225 1.409 50 0 ADAARN O=C(C1CCOCC1)N1CCCCC1 13466595 169317483 /nfs/dbraw/zinc/31/74/83/169317483.db2.gz FTIULBBVEBFNBK-UHFFFAOYSA-N 0 0 197.278 1.426 50 0 ADAARN O=C(C1CCCC1)N1CCC(O)CC1 32732141 169317583 /nfs/dbraw/zinc/31/75/83/169317583.db2.gz JAGMCCQDISUUFX-UHFFFAOYSA-N 0 0 197.278 1.160 50 0 ADAARN O=C(CCc1ccccc1)NC1CC1 6338691 169317816 /nfs/dbraw/zinc/31/78/16/169317816.db2.gz BZUKXDBONZBJSK-UHFFFAOYSA-N 0 0 189.258 1.898 50 0 ADAARN O=C(CC1OCCO1)c1ccco1 85652267 169317932 /nfs/dbraw/zinc/31/79/32/169317932.db2.gz RGVDHVIPMGENMG-UHFFFAOYSA-N 0 0 182.175 1.225 50 0 ADAARN O=C(CCO)c1ccccc1 16887440 169317968 /nfs/dbraw/zinc/31/79/68/169317968.db2.gz PQCFUZMQHVIOSM-UHFFFAOYSA-N 0 0 150.177 1.252 50 0 in-vitro ADAARN O=C(CCCO)c1cccnc1 2047388 169317983 /nfs/dbraw/zinc/31/79/83/169317983.db2.gz KTXUGZHJVRHQGP-UHFFFAOYSA-N 0 0 165.192 1.037 50 0 in-vitro ADAARN O=C(CCC1CCCC1)NCCCO 35102263 169317993 /nfs/dbraw/zinc/31/79/93/169317993.db2.gz YMVHFHXRXRHVBM-UHFFFAOYSA-N 0 0 199.294 1.455 50 0 ADAARN O=C(CCCO)NCc1ccccc1 34583328 169317994 /nfs/dbraw/zinc/31/79/94/169317994.db2.gz OTMXCBMQBZIPSQ-UHFFFAOYSA-N 0 0 193.246 1.075 50 0 ADAARN O=C(CC1CCCC1)NC1CC1 12918718 169318021 /nfs/dbraw/zinc/31/80/21/169318021.db2.gz UPXNBVGTAHQNEF-UHFFFAOYSA-N 0 0 167.252 1.845 50 0 ADAARN O=C(CC1OCCO1)c1ccsc1 85652269 169318084 /nfs/dbraw/zinc/31/80/84/169318084.db2.gz KCQBYGJQOGWBQC-UHFFFAOYSA-N 0 0 198.243 1.694 50 0 ADAARN O=C(CCCO)c1ccc(F)cc1 20282980 169318151 /nfs/dbraw/zinc/31/81/51/169318151.db2.gz ZCDDMISRNWSZPY-UHFFFAOYSA-N 0 0 182.194 1.781 50 0 ADAARN O=C(CCCO)c1ccccc1 34506499 169318165 /nfs/dbraw/zinc/31/81/65/169318165.db2.gz FJUPUBXRHPSANV-UHFFFAOYSA-N 0 0 164.204 1.642 50 0 ADAARN O=C(CC1OCCO1)c1ccccc1 400553 169318171 /nfs/dbraw/zinc/31/81/71/169318171.db2.gz ILOSDCLCONAJQX-UHFFFAOYSA-N 0 0 192.214 1.632 50 0 ADAARN O=C(CCO)OCc1ccccc1 5933527 169318227 /nfs/dbraw/zinc/31/82/27/169318227.db2.gz RDRDBYYUPACJJT-UHFFFAOYSA-N 0 0 180.203 1.112 50 0 in-vitro ADAARN O=C(CCC1CCCC1)NCCO 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0 in-vitro ADAARN O=C([O-])CCC[NH+]1CCCCC1 1706745 169337570 /nfs/dbraw/zinc/33/75/70/169337570.db2.gz BGAVZPPPWLEAKZ-UHFFFAOYSA-N 0 0 171.240 1.337 50 0 in-vitro ADAARN O=C([O-])CCCC[NH+]1CCCCC1 20474627 169337696 /nfs/dbraw/zinc/33/76/96/169337696.db2.gz XSDBBZZUMULACW-UHFFFAOYSA-N 0 0 185.267 1.727 50 0 in-vitro ADAARN O=C([O-])CCC[NH2+]Cc1ccccc1 21952815 169337722 /nfs/dbraw/zinc/33/77/22/169337722.db2.gz XZJMQNMFQZJPHN-UHFFFAOYSA-N 0 0 193.246 1.641 50 0 in-vitro ADAARN O=C([O-])CCC[C@H]1CCCC[NH2+]1 12363341 169337742 /nfs/dbraw/zinc/33/77/42/169337742.db2.gz VKKXOOQNBTVWAT-MRVPVSSYSA-N 0 0 171.240 1.383 50 0 in-vitro ADAARN O=C([O-])CCCC1CC[NH2+]CC1 5018899 169337784 /nfs/dbraw/zinc/33/77/84/169337784.db2.gz MSTPNVITZIFFEK-UHFFFAOYSA-N 0 0 171.240 1.241 50 0 in-vitro ADAARN O=C([O-])CCCC[n+]1ccccc1 1860682 169337821 /nfs/dbraw/zinc/33/78/21/169337821.db2.gz VTKDQDNEFSVIOW-UHFFFAOYSA-O 0 0 180.227 1.229 50 0 ADAARN O=C([O-])CCCC[NH+]1CCCC1 20474611 169337855 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191.230 1.074 50 0 ADAARN O=C([O-])[C@@H]1C[C@@H](C(F)(F)F)CC[NH2+]1 207935906 169349216 /nfs/dbraw/zinc/34/92/16/169349216.db2.gz KPHYTPGXIQKXLP-WHFBIAKZSA-N 0 0 197.156 1.002 50 0 ADAARN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH2+]1 14984380 169349635 /nfs/dbraw/zinc/34/96/35/169349635.db2.gz NSENYWQRQUNUGD-YIZRAAEISA-N 0 0 183.251 1.239 50 0 in-vitro ADAARN O=C([O-])[C@@H]1[NH2+]CC[C@H]1c1ccccc1 5092236 169349638 /nfs/dbraw/zinc/34/96/38/169349638.db2.gz VDEMEKSASUGYHM-VHSXEESVSA-N 0 0 191.230 1.217 50 0 in-vitro ADAARN O=C([O-])[C@@H]1C[C@H](c2ccccc2)C[NH2+]1 36377999 169349703 /nfs/dbraw/zinc/34/97/03/169349703.db2.gz JHHOFXBPLJDHOR-UWVGGRQHSA-N 0 0 191.230 1.217 50 0 ADAARN O=C([O-])[C@@H]1[NH2+]CC[C@@H]2CCCC[C@@H]21 12955320 169349733 /nfs/dbraw/zinc/34/97/33/169349733.db2.gz VVWUWTAURHNLGY-XHNCKOQMSA-N 0 0 183.251 1.239 50 0 ADAARN O=C([O-])[C@@H]1[NH2+]CC[C@H]2CCCC[C@@H]21 12955325 169349742 /nfs/dbraw/zinc/34/97/42/169349742.db2.gz VVWUWTAURHNLGY-HRDYMLBCSA-N 0 0 183.251 1.239 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PMAXNHPFNDQMAO-UHFFFAOYSA-N 0 0 110.156 1.376 50 0 ADAARN O=C1CCC(c2ccc(F)cc2)=NN1 1403360 169369422 /nfs/dbraw/zinc/36/94/22/169369422.db2.gz CKONBUGAZNEEMK-UHFFFAOYSA-N 0 0 192.193 1.440 50 0 in-vitro ADAARN O=C1CCC(=O)N1c1cccc(F)c1 2559524 169369439 /nfs/dbraw/zinc/36/94/39/169369439.db2.gz HSMFAQLWGRQZPS-UHFFFAOYSA-N 0 0 193.177 1.479 50 0 ADAARN O=C1CCC(c2ccccc2)=NN1 40047 169369460 /nfs/dbraw/zinc/36/94/60/169369460.db2.gz KSGYMLDMYPAMFV-UHFFFAOYSA-N 0 0 174.203 1.301 50 0 in-vitro ADAARN O=C1CCC2C1C1CCC(=O)C21 393452 169369486 /nfs/dbraw/zinc/36/94/86/169369486.db2.gz ZFLREHPAGPUVDQ-UHFFFAOYSA-N 0 0 164.204 1.191 50 0 ADAARN O=C1CCC2(CC1)CC2 45071200 169369491 /nfs/dbraw/zinc/36/94/91/169369491.db2.gz PXIGSUWVCSOFMF-UHFFFAOYSA-N 0 0 124.183 1.910 50 0 in-vitro ADAARN O=C1CCC2(CC1)COC2 95630859 169369529 /nfs/dbraw/zinc/36/95/29/169369529.db2.gz BDCXOUHNUCOJAW-UHFFFAOYSA-N 0 0 140.182 1.146 50 0 in-vitro ADAARN O=C1CCC(=O)N1C1CCCCC1 71424 169369556 /nfs/dbraw/zinc/36/95/56/169369556.db2.gz JHULURRVRLTSRD-UHFFFAOYSA-N 0 0 181.235 1.468 50 0 ADAARN O=C1CCC(=O)N1c1ccccc1O 4006278 169369560 /nfs/dbraw/zinc/36/95/60/169369560.db2.gz QGMHYVXVMJXSEK-UHFFFAOYSA-N 0 0 191.186 1.046 50 0 in-vitro ADAARN O=C1CCC(=O)[C@H]2CCCC[C@H]12 393189 169369583 /nfs/dbraw/zinc/36/95/83/169369583.db2.gz ZLPBWAJPTCJOGV-YUMQZZPRSA-N 0 0 166.220 1.725 50 0 ADAARN O=C1CCC2(CCCO2)CC1 31829573 169369606 /nfs/dbraw/zinc/36/96/06/169369606.db2.gz RPABADYMEMUBEC-UHFFFAOYSA-N 0 0 154.209 1.679 50 0 in-vitro ADAARN O=C1CCC(=O)c2ccccc2N1 1626610 169369611 /nfs/dbraw/zinc/36/96/11/169369611.db2.gz VDTXDALRBZEUFV-UHFFFAOYSA-N 0 0 175.187 1.602 50 0 in-vitro ADAARN O=C1CCC(O)(C(F)(F)F)CC1 68593395 169369636 /nfs/dbraw/zinc/36/96/36/169369636.db2.gz WQEVHVUXWMPHQO-UHFFFAOYSA-N 0 0 182.141 1.423 50 0 in-vitro ADAARN O=C1CCC(F)(F)CC1 12359140 169369641 /nfs/dbraw/zinc/36/96/41/169369641.db2.gz NYYSPVRERVXMLJ-UHFFFAOYSA-N 0 0 134.125 1.765 50 0 ADAARN O=C1CCC(=O)N1c1cccc(O)c1 405188 169369745 /nfs/dbraw/zinc/36/97/45/169369745.db2.gz JKQLQZKMBVUJCI-UHFFFAOYSA-N 0 0 191.186 1.046 50 0 ADAARN O=C1CCC(=O)N1Cc1ccccc1 406414 169369752 /nfs/dbraw/zinc/36/97/52/169369752.db2.gz IONNJVQITCVNHK-UHFFFAOYSA-N 0 0 189.214 1.336 50 0 ADAARN O=C1CCC(=O)[C@@H]2CC=CC[C@@H]12 391304 169369762 /nfs/dbraw/zinc/36/97/62/169369762.db2.gz NMUVKWGLYGWFCC-HTQZYQBOSA-N 0 0 164.204 1.501 50 0 ADAARN O=C1CCC12CCCC2 95836095 169369783 /nfs/dbraw/zinc/36/97/83/169369783.db2.gz SCXSEYWVNBAKBH-UHFFFAOYSA-N 0 0 124.183 1.910 50 0 ADAARN O=c1cc[nH]n1-c1ccc(F)cc1 100472306 169369807 /nfs/dbraw/zinc/36/98/07/169369807.db2.gz MMUTYAHOABILOA-UHFFFAOYSA-N 0 0 178.166 1.548 50 0 in-vitro ADAARN O=C1CCC(=O)N1c1ccc(O)cc1 545100 169369844 /nfs/dbraw/zinc/36/98/44/169369844.db2.gz SWLPIQAFVWFMIR-UHFFFAOYSA-N 0 0 191.186 1.046 50 0 in-vitro ADAARN O=C1CCC(CCO)CC1 22112829 169369852 /nfs/dbraw/zinc/36/98/52/169369852.db2.gz BCEXHABGXALHQU-UHFFFAOYSA-N 0 0 142.198 1.128 50 0 in-vitro ADAARN O=C1CCC(F)CC1 61717420 169369902 /nfs/dbraw/zinc/36/99/02/169369902.db2.gz RYFSAMIAUWCFNT-UHFFFAOYSA-N 0 0 116.135 1.468 50 0 in-vitro ADAARN O=c1cc[nH]n1Cc1ccccc1 100023595 169369916 /nfs/dbraw/zinc/36/99/16/169369916.db2.gz XJAUHTBASOUGHV-UHFFFAOYSA-N 0 0 174.203 1.405 50 0 in-vitro ADAARN O=C1CCC12CCOCC2 95835807 169369920 /nfs/dbraw/zinc/36/99/20/169369920.db2.gz GYIZAYLNFPEFBJ-UHFFFAOYSA-N 0 0 140.182 1.146 50 0 in-vitro ADAARN O=C1CCC12CCC2 39326005 169369956 /nfs/dbraw/zinc/36/99/56/169369956.db2.gz XJYDBQLYSOZWCC-UHFFFAOYSA-N 0 0 110.156 1.520 50 0 ADAARN O=C1CC=CCC=CC1 33841524 169370013 /nfs/dbraw/zinc/37/00/13/169370013.db2.gz MNLQAFUNPRPLIW-UHFFFAOYSA-N 0 0 122.167 1.852 50 0 ADAARN O=C1CCC(=O)N1c1ccccc1 368993 169370027 /nfs/dbraw/zinc/37/00/27/169370027.db2.gz ZTUKZULGOCFJET-UHFFFAOYSA-N 0 0 175.187 1.340 50 0 in-vitro ADAARN O=C1CCC(=O)[C@H]2CC=CC[C@H]12 391303 169370054 /nfs/dbraw/zinc/37/00/54/169370054.db2.gz NMUVKWGLYGWFCC-YUMQZZPRSA-N 0 0 164.204 1.501 50 0 ADAARN O=C1CCC(c2ccccc2F)=NN1 49597391 169370066 /nfs/dbraw/zinc/37/00/66/169370066.db2.gz IRFOYPRPMHYJBJ-UHFFFAOYSA-N 0 0 192.193 1.440 50 0 ADAARN O=C1CCC2=C(CCCC2)N1 155024 169370092 /nfs/dbraw/zinc/37/00/92/169370092.db2.gz QKNPGPYFWRUKRM-UHFFFAOYSA-N 0 0 151.209 1.725 50 0 ADAARN O=C1CCC(=O)N1c1ccc(F)cc1 31529 169370111 /nfs/dbraw/zinc/37/01/11/169370111.db2.gz HVUVZBSQFHOETA-UHFFFAOYSA-N 0 0 193.177 1.479 50 0 ADAARN O=C1CCC2(CCOC2)CC1 84324786 169370171 /nfs/dbraw/zinc/37/01/71/169370171.db2.gz HQWRVMRPZMQRQB-UHFFFAOYSA-N 0 0 154.209 1.536 50 0 ADAARN O=C1CCCCCCCCN1 402074 169370197 /nfs/dbraw/zinc/37/01/97/169370197.db2.gz KBLFLMTZLPQGIF-UHFFFAOYSA-N 0 0 155.241 1.847 50 0 ADAARN O=C1CCCCC[C@H]1F 39261753 169370203 /nfs/dbraw/zinc/37/02/03/169370203.db2.gz NRNLUXWVGFXALA-ZCFIWIBFSA-N 0 0 130.162 1.858 50 0 ADAARN O=C1CCCCCCO1 5133772 169370218 /nfs/dbraw/zinc/37/02/18/169370218.db2.gz BTLSLHNLDQCWKS-UHFFFAOYSA-N 0 0 128.171 1.494 50 0 ADAARN O=C1CCCCCC(=O)C1 95917473 169370231 /nfs/dbraw/zinc/37/02/31/169370231.db2.gz OOOLFZKAFMJAJK-UHFFFAOYSA-N 0 0 140.182 1.479 50 0 ADAARN O=C1CCCCCN1c1ccccn1 393904 169370302 /nfs/dbraw/zinc/37/03/02/169370302.db2.gz JRMTZHXHEXFTMZ-UHFFFAOYSA-N 0 0 190.246 1.989 50 0 in-vitro ADAARN O=C1CCCC[C@@]1(O)c1cccnc1 12650823 169370305 /nfs/dbraw/zinc/37/03/05/169370305.db2.gz JXCDTKJBXRBNQN-LLVKDONJSA-N 0 0 191.230 1.412 50 0 ADAARN O=C1CCCCC(=S)N1 39212455 169370315 /nfs/dbraw/zinc/37/03/15/169370315.db2.gz MQZJMCQHZFCDBS-UHFFFAOYSA-N 0 0 143.211 1.004 50 0 ADAARN O=C1CCCC[C@@H]1[C@H]1CCOC1 82457359 169370323 /nfs/dbraw/zinc/37/03/23/169370323.db2.gz NKLQONGHRZIMGP-DTWKUNHWSA-N 0 0 168.236 1.782 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1CCCO 39189748 169370360 /nfs/dbraw/zinc/37/03/60/169370360.db2.gz JPUCVMZNPZFTQD-MRVPVSSYSA-N 0 0 156.225 1.518 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1C(=O)C(F)F 19957832 169370362 /nfs/dbraw/zinc/37/03/62/169370362.db2.gz IFVACMSMOAHYOX-YFKPBYRVSA-N 0 0 176.162 1.580 50 0 ADAARN O=C1CCCCC[C@H]1Cn1cncn1 225437 169370375 /nfs/dbraw/zinc/37/03/75/169370375.db2.gz OKZHFCHBRPGRHD-VIFPVBQESA-N 0 0 193.250 1.428 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1[C@@H]1CCOC1 82457357 169370405 /nfs/dbraw/zinc/37/04/05/169370405.db2.gz NKLQONGHRZIMGP-RKDXNWHRSA-N 0 0 168.236 1.782 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1F 12359143 169370422 /nfs/dbraw/zinc/37/04/22/169370422.db2.gz VQYOFTVCYSPHPG-YFKPBYRVSA-N 0 0 116.135 1.468 50 0 in-vitro ADAARN O=C1CCCCCCN1 1708361 169370468 /nfs/dbraw/zinc/37/04/68/169370468.db2.gz CJYXCQLOZNIMFP-UHFFFAOYSA-N 0 0 127.187 1.067 50 0 in-vitro ADAARN O=C1CCCC12CCCC2=O 1570798 169370470 /nfs/dbraw/zinc/37/04/70/169370470.db2.gz PIOGLWMIXIMTAW-UHFFFAOYSA-N 0 0 152.193 1.479 50 0 ADAARN O=C1CCCC(=O)CCC1 1721223 169370511 /nfs/dbraw/zinc/37/05/11/169370511.db2.gz HNIJGYLFFVBUNQ-UHFFFAOYSA-N 0 0 140.182 1.479 50 0 ADAARN O=C1CCCCC2(CC2)N1 66091333 169370521 /nfs/dbraw/zinc/37/05/21/169370521.db2.gz WRHTZGLEIBRHOK-UHFFFAOYSA-N 0 0 139.198 1.209 50 0 ADAARN O=C1CCCCC[C@@H]1Cn1cncn1 225436 169370542 /nfs/dbraw/zinc/37/05/42/169370542.db2.gz OKZHFCHBRPGRHD-SECBINFHSA-N 0 0 193.250 1.428 50 0 in-vitro ADAARN O=C1CCCC2CCCC(O)=C12 32176976 169370625 /nfs/dbraw/zinc/37/06/25/169370625.db2.gz MCGBZBIVNKGHNY-UHFFFAOYSA-N 0 0 166.220 1.725 50 0 in-vitro ADAARN O=C1CCCCS1 13532942 169370634 /nfs/dbraw/zinc/37/06/34/169370634.db2.gz CFFCKUISNHPWOW-UHFFFAOYSA-N 0 0 116.185 1.430 50 0 in-vitro ADAARN O=C1CCCC1 895304 169370636 /nfs/dbraw/zinc/37/06/36/169370636.db2.gz BGTOWKSIORTVQH-UHFFFAOYSA-N 0 0 84.118 1.130 50 0 endogenous,in-man ADAARN O=C1CCCC12CCOCC2 107398735 169370667 /nfs/dbraw/zinc/37/06/67/169370667.db2.gz QCBONXGCDCJBNW-UHFFFAOYSA-N 0 0 154.209 1.536 50 0 in-vitro ADAARN O=C1CCCC(=O)N1Cc1ccco1 2269549 169370719 /nfs/dbraw/zinc/37/07/19/169370719.db2.gz YIIKNVXDEJFRCR-UHFFFAOYSA-N 0 0 193.202 1.319 50 0 ADAARN O=C1CCCC12CC2 2022032 169370756 /nfs/dbraw/zinc/37/07/56/169370756.db2.gz JLRNROCUCFGKNE-UHFFFAOYSA-N 0 0 110.156 1.520 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1N1CCSCC1 50133072 169370779 /nfs/dbraw/zinc/37/07/79/169370779.db2.gz NUMHVMMCNPVKDZ-VIFPVBQESA-N 0 0 199.319 1.547 50 0 in-vitro ADAARN O=C1CCCC[C@@H]1Cn1cncn1 225439 169370804 /nfs/dbraw/zinc/37/08/04/169370804.db2.gz LNWVNYQDFIMJKP-MRVPVSSYSA-N 0 0 179.223 1.037 50 0 in-vitro ADAARN O=C1CCCC(=O)c2ncccc21 71260693 169370834 /nfs/dbraw/zinc/37/08/34/169370834.db2.gz INMIEUQKQXVBKR-UHFFFAOYSA-N 0 0 175.187 1.631 50 0 in-vitro ADAARN O=C1CCCCCCCN1 157259 169370845 /nfs/dbraw/zinc/37/08/45/169370845.db2.gz YDLSUFFXJYEVHW-UHFFFAOYSA-N 0 0 141.214 1.457 50 0 in-vitro ADAARN O=C1CCCCCO1 388417 169370855 /nfs/dbraw/zinc/37/08/55/169370855.db2.gz PAPBSGBWRJIAAV-UHFFFAOYSA-N 0 0 114.144 1.104 50 0 in-man ADAARN O=C1CCCCC1 4528575 169370856 /nfs/dbraw/zinc/37/08/56/169370856.db2.gz JHIVVAPYMSGYDF-UHFFFAOYSA-N 0 0 98.145 1.520 50 0 endogenous,in-man ADAARN O=C1CCCC[C@@]12CCCO2 43214730 169370954 /nfs/dbraw/zinc/37/09/54/169370954.db2.gz YOJIYPFKKGAVKW-SECBINFHSA-N 0 0 154.209 1.679 50 0 ADAARN O=C1CCCC=C[C@H]2C[C@@H]12 71785390 169370963 /nfs/dbraw/zinc/37/09/63/169370963.db2.gz MWTBWEQXRSGLHY-JGVFFNPUSA-N 0 0 136.194 1.932 50 0 ADAARN O=C1CCCC2(CC2)C1 82411553 169370968 /nfs/dbraw/zinc/37/09/68/169370968.db2.gz QFRPTKNBKJSYAT-UHFFFAOYSA-N 0 0 124.183 1.910 50 0 ADAARN O=C1CCCCC(=O)C1 403358 169371004 /nfs/dbraw/zinc/37/10/04/169371004.db2.gz DBOVMTXPZWVYAQ-UHFFFAOYSA-N 0 0 126.155 1.089 50 0 biogenic ADAARN O=C1CCCCC(=O)CC1 4825289 169371013 /nfs/dbraw/zinc/37/10/13/169371013.db2.gz LZTHLBQVLFQNKK-UHFFFAOYSA-N 0 0 140.182 1.479 50 0 ADAARN O=C1CCCC12CCC2 32214823 169371095 /nfs/dbraw/zinc/37/10/95/169371095.db2.gz DDEJDSGORXALFP-UHFFFAOYSA-N 0 0 124.183 1.910 50 0 in-vitro ADAARN O=C1CCCCCC1 8602965 169371112 /nfs/dbraw/zinc/37/11/12/169371112.db2.gz CGZZMOTZOONQIA-UHFFFAOYSA-N 0 0 112.172 1.910 50 0 ADAARN O=C1CCCCC[C@@H]1F 39261752 169371131 /nfs/dbraw/zinc/37/11/31/169371131.db2.gz NRNLUXWVGFXALA-LURJTMIESA-N 0 0 130.162 1.858 50 0 ADAARN O=C1CCCCC(Cl)(Cl)N1 2187278 169371144 /nfs/dbraw/zinc/37/11/44/169371144.db2.gz DUIFFBCUXKBXQT-UHFFFAOYSA-N 0 0 182.050 1.808 50 0 ADAARN O=C1CCCC[C@@H]1c1cncnc1 60710597 169371146 /nfs/dbraw/zinc/37/11/46/169371146.db2.gz OETMHVJYUXROTF-SECBINFHSA-N 0 0 176.219 1.703 50 0 ADAARN O=C1CCCC[C@]12CCCO2 43214731 169371229 /nfs/dbraw/zinc/37/12/29/169371229.db2.gz YOJIYPFKKGAVKW-VIFPVBQESA-N 0 0 154.209 1.679 50 0 ADAARN O=C1CCCC1=C([O-])C(F)F 34770363 169371237 /nfs/dbraw/zinc/37/12/37/169371237.db2.gz HRHGZVVNOXRYFP-BYPYZUCNSA-N 0 0 162.135 1.190 50 0 ADAARN O=C1CCCC[C@H]1c1cncnc1 60710595 169371249 /nfs/dbraw/zinc/37/12/49/169371249.db2.gz OETMHVJYUXROTF-VIFPVBQESA-N 0 0 176.219 1.703 50 0 ADAARN O=C1CCC[C@@H](n2ccnc2)C1 34567122 169371326 /nfs/dbraw/zinc/37/13/26/169371326.db2.gz DCFJJTOEINUMBH-MRVPVSSYSA-N 0 0 164.208 1.567 50 0 in-vitro ADAARN O=C1CCCN1c1ccccc1 81089 169371412 /nfs/dbraw/zinc/37/14/12/169371412.db2.gz JMVIVASFFKKFQK-UHFFFAOYSA-N 0 0 161.204 1.813 50 0 in-vitro ADAARN 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179.194 1.605 50 0 in-vitro ADAARN O=C1CCN(C2CCCCC2)C(=O)N1 398890 169374395 /nfs/dbraw/zinc/37/43/95/169374395.db2.gz BIZDNILSHPALPE-UHFFFAOYSA-N 0 0 196.250 1.261 50 0 ADAARN O=C1CCNCc2ccccc21 66055299 169374439 /nfs/dbraw/zinc/37/44/39/169374439.db2.gz LCCOHIFCYVTBHJ-UHFFFAOYSA-N 0 0 161.204 1.363 50 0 ADAARN O=C1CCN(C(=O)c2ccco2)CC1 19475569 169374503 /nfs/dbraw/zinc/37/45/03/169374503.db2.gz OOHYAFZVSIYUTB-UHFFFAOYSA-N 0 0 193.202 1.085 50 0 in-vitro ADAARN O=C1CCNc2ncccc21 20975682 169374648 /nfs/dbraw/zinc/37/46/48/169374648.db2.gz GLGXFIOPGKDBIF-UHFFFAOYSA-N 0 0 148.165 1.080 50 0 ADAARN O=C1CCNc2nc(Cl)ccc21 39255212 169374657 /nfs/dbraw/zinc/37/46/57/169374657.db2.gz CUDIJCORCZREIG-UHFFFAOYSA-N 0 0 182.610 1.733 50 0 in-vitro ADAARN O=C1CCOc2ncccc21 20975786 169374662 /nfs/dbraw/zinc/37/46/62/169374662.db2.gz BRXWJQKRZSDABL-UHFFFAOYSA-N 0 0 149.149 1.047 50 0 ADAARN O=C1CCOc2cc3c(cc21)OCO3 36928552 169374675 /nfs/dbraw/zinc/37/46/75/169374675.db2.gz MPRCZKCGOXIDOM-UHFFFAOYSA-N 0 0 192.170 1.381 50 0 in-vitro ADAARN O=C1CCNc2ccccc2N1 3865934 169374716 /nfs/dbraw/zinc/37/47/16/169374716.db2.gz XTDMZEZDXXJVMK-UHFFFAOYSA-N 0 0 162.192 1.441 50 0 in-vitro ADAARN O=C1CCNc2c(F)cccc21 16082624 169374798 /nfs/dbraw/zinc/37/47/98/169374798.db2.gz WDJXVWCJNSAMFK-UHFFFAOYSA-N 0 0 165.167 1.824 50 0 in-vitro ADAARN O=C1CCOc2ccccc2N1 36378444 169374804 /nfs/dbraw/zinc/37/48/04/169374804.db2.gz VQUQMVAKPPWYNT-UHFFFAOYSA-N 0 0 163.176 1.408 50 0 in-vitro ADAARN O=C1CCOc2cc(F)ccc21 22116111 169374853 /nfs/dbraw/zinc/37/48/53/169374853.db2.gz HRPULQFHSZKTNA-UHFFFAOYSA-N 0 0 166.151 1.791 50 0 in-vitro ADAARN O=C1CCNc2ccccc21 381030 169374865 /nfs/dbraw/zinc/37/48/65/169374865.db2.gz BUWPZNOVIHAWHW-UHFFFAOYSA-N 0 0 147.177 1.685 50 0 in-vitro ADAARN O=C1CCN[C@H](c2ccccc2)C1 2553965 169374866 /nfs/dbraw/zinc/37/48/66/169374866.db2.gz GWIBEASNZNAKCX-NSHDSACASA-N 0 0 175.231 1.680 50 0 in-vitro ADAARN O=C1CCOc2ccc(F)cc21 11525753 169374888 /nfs/dbraw/zinc/37/48/88/169374888.db2.gz SWBBIJZMIGAZHW-UHFFFAOYSA-N 0 0 166.151 1.791 50 0 in-vitro ADAARN O=C1CCN[C@H]1c1ccccc1 82405082 169374890 /nfs/dbraw/zinc/37/48/90/169374890.db2.gz AUKCFBQZMJEFNW-JTQLQIEISA-N 0 0 161.204 1.290 50 0 ADAARN O=C1CCOc2cc(F)c(F)cc21 44563563 169374923 /nfs/dbraw/zinc/37/49/23/169374923.db2.gz WGCSANGNQYZBTQ-UHFFFAOYSA-N 0 0 184.141 1.930 50 0 in-vitro ADAARN O=C1CCNc2ccc(F)cc2N1 68576340 169374924 /nfs/dbraw/zinc/37/49/24/169374924.db2.gz KYBBJAIANVVYSG-UHFFFAOYSA-N 0 0 180.182 1.580 50 0 in-vitro ADAARN O=C1CCOc2c(F)cc(F)cc21 4390408 169374947 /nfs/dbraw/zinc/37/49/47/169374947.db2.gz IYQNYCVNEQXHGU-UHFFFAOYSA-N 0 0 184.141 1.930 50 0 in-vitro ADAARN O=C1CCOC2(CCC2)C1 82410320 169374991 /nfs/dbraw/zinc/37/49/91/169374991.db2.gz ZFPLCWBNGXFUOK-UHFFFAOYSA-N 0 0 140.182 1.289 50 0 ADAARN O=C1CCOc2ccc(O)cc21 4100203 169375005 /nfs/dbraw/zinc/37/50/05/169375005.db2.gz HTKPIKIGEYFNBY-UHFFFAOYSA-N 0 0 164.160 1.357 50 0 ADAARN O=C1CCOc2c(F)ccc(F)c21 70819607 169375015 /nfs/dbraw/zinc/37/50/15/169375015.db2.gz MFNOPUXJWQFHSE-UHFFFAOYSA-N 0 0 184.141 1.930 50 0 in-vitro ADAARN O=C1CCOc2ccccc21 15848231 169375022 /nfs/dbraw/zinc/37/50/22/169375022.db2.gz MSTDXOZUKAQDRL-UHFFFAOYSA-N 0 0 148.161 1.652 50 0 biogenic ADAARN O=C1CCOc2ccccc2C1 39249577 169375046 /nfs/dbraw/zinc/37/50/46/169375046.db2.gz MFXIYXBEEPNZRP-UHFFFAOYSA-N 0 0 162.188 1.581 50 0 ADAARN O=C1CCN[C@@H]1c1ccccc1 82405081 169375061 /nfs/dbraw/zinc/37/50/61/169375061.db2.gz AUKCFBQZMJEFNW-SNVBAGLBSA-N 0 0 161.204 1.290 50 0 ADAARN O=C1CCS(=O)(=O)c2ccccc21 190275 169375067 /nfs/dbraw/zinc/37/50/67/169375067.db2.gz NNJAUTBXMFSABH-UHFFFAOYSA-N 0 0 196.227 1.047 50 0 ADAARN O=C1CCOc2cccnc21 20976576 169375076 /nfs/dbraw/zinc/37/50/76/169375076.db2.gz GKRJJPIVURFTGT-UHFFFAOYSA-N 0 0 149.149 1.047 50 0 in-vitro ADAARN O=C1CCNc2cc(F)ccc21 68575569 169375080 /nfs/dbraw/zinc/37/50/80/169375080.db2.gz PYOQBYNTTOIUIF-UHFFFAOYSA-N 0 0 165.167 1.824 50 0 ADAARN O=C1CCNc2cc3c(cc21)OCO3 1508115 169375085 /nfs/dbraw/zinc/37/50/85/169375085.db2.gz XUTNZPUYKMXIOG-UHFFFAOYSA-N 0 0 191.186 1.414 50 0 ADAARN O=C1CCOc2cc(O)ccc21 35570235 169375103 /nfs/dbraw/zinc/37/51/03/169375103.db2.gz XJWBVGDAFGVJEG-UHFFFAOYSA-N 0 0 164.160 1.357 50 0 in-vitro ADAARN O=C1CCOc2c(F)cccc21 22116104 169375112 /nfs/dbraw/zinc/37/51/12/169375112.db2.gz FKDMFDMYQZIZMI-UHFFFAOYSA-N 0 0 166.151 1.791 50 0 in-vitro ADAARN O=C1CCOCC[C@@H]1C(F)(F)F 95629976 169375151 /nfs/dbraw/zinc/37/51/51/169375151.db2.gz SLHYVUBAHCBCTK-YFKPBYRVSA-N 0 0 182.141 1.544 50 0 ADAARN O=C1CCNc2ccc(F)cc21 34545720 169375156 /nfs/dbraw/zinc/37/51/56/169375156.db2.gz FTSMXKUXNFFCGG-UHFFFAOYSA-N 0 0 165.167 1.824 50 0 in-vitro ADAARN O=C1CCOC12CCCCC2 84310998 169375161 /nfs/dbraw/zinc/37/51/61/169375161.db2.gz LNQQXBSYISQVNK-UHFFFAOYSA-N 0 0 154.209 1.679 50 0 ADAARN O=C1CCOc2cc(F)cc(F)c21 54931943 169375165 /nfs/dbraw/zinc/37/51/65/169375165.db2.gz OJVRCPGUGZXUAP-UHFFFAOYSA-N 0 0 184.141 1.930 50 0 ADAARN O=C1CCOCC[C@H]1C(F)(F)F 95629975 169375169 /nfs/dbraw/zinc/37/51/69/169375169.db2.gz SLHYVUBAHCBCTK-RXMQYKEDSA-N 0 0 182.141 1.544 50 0 ADAARN O=C1CCOC2(CCCC2)C1 69853220 169375180 /nfs/dbraw/zinc/37/51/80/169375180.db2.gz JGPUWAQXCLTTBT-UHFFFAOYSA-N 0 0 154.209 1.679 50 0 in-vitro ADAARN O=C1CCOc2cccc(F)c21 22116107 169375183 /nfs/dbraw/zinc/37/51/83/169375183.db2.gz AVJVYZBPSAQLLA-UHFFFAOYSA-N 0 0 166.151 1.791 50 0 in-vitro ADAARN O=C1CCOc2c1ccc(F)c2F 62611147 169375191 /nfs/dbraw/zinc/37/51/91/169375191.db2.gz QVMSLYKXQLIIRA-UHFFFAOYSA-N 0 0 184.141 1.930 50 0 ADAARN O=C1CC[C@@H](c2ccc(F)cc2)N1 39475478 169375294 /nfs/dbraw/zinc/37/52/94/169375294.db2.gz PMDKRVJPWNBFEM-VIFPVBQESA-N 0 0 179.194 1.777 50 0 ADAARN O=C1CC[C@@H]2CCCC[C@@H]2O1 2037836 169375323 /nfs/dbraw/zinc/37/53/23/169375323.db2.gz MSFLYJIWLHSQLG-YUMQZZPRSA-N 0 0 154.209 1.882 50 0 endogenous,in-man ADAARN O=C1CC[C@@H]2CCCC[C@@H]2N1 399459 169375334 /nfs/dbraw/zinc/37/53/34/169375334.db2.gz OBSYXAXPUGVQSN-YUMQZZPRSA-N 0 0 153.225 1.455 50 0 ADAARN O=C1CC[C@H](Cc2ccc(O)cc2)O1 35784410 169375351 /nfs/dbraw/zinc/37/53/51/169375351.db2.gz OXASBXALVLRTKO-SNVBAGLBSA-N 0 0 192.214 1.640 50 0 in-vitro ADAARN O=C1CC[C@@H]2CCCC[C@H]2N1 399457 169375376 /nfs/dbraw/zinc/37/53/76/169375376.db2.gz OBSYXAXPUGVQSN-JGVFFNPUSA-N 0 0 153.225 1.455 50 0 ADAARN O=C1CC[C@@H]2CCCC[C@]2(O)C1 4532555 169375396 /nfs/dbraw/zinc/37/53/96/169375396.db2.gz SZDWYASYOPNFRB-WPRPVWTQSA-N 0 0 168.236 1.661 50 0 ADAARN O=C1CC[C@@H]2COCC[C@@H]2C1 76590061 169375422 /nfs/dbraw/zinc/37/54/22/169375422.db2.gz HIQCTGKUEAWDON-HTQZYQBOSA-N 0 0 154.209 1.392 50 0 ADAARN O=C1CC[C@@H](c2ccccc2)N1 2048646 169375441 /nfs/dbraw/zinc/37/54/41/169375441.db2.gz TVESJBDGOZUZRH-VIFPVBQESA-N 0 0 161.204 1.638 50 0 in-vitro ADAARN O=C1CC[C@@H](O)c2ccccc21 6117438 169375449 /nfs/dbraw/zinc/37/54/49/169375449.db2.gz BGPJTIXJFAGUIF-SECBINFHSA-N 0 0 162.188 1.697 50 0 biogenic,in-vitro ADAARN O=C1CC[C@@H]2CCCC[C@H]2O1 2037834 169375457 /nfs/dbraw/zinc/37/54/57/169375457.db2.gz MSFLYJIWLHSQLG-JGVFFNPUSA-N 0 0 154.209 1.882 50 0 endogenous,in-man ADAARN O=C1CC[C@H](Cc2ccccc2)N1 177686 169375478 /nfs/dbraw/zinc/37/54/78/169375478.db2.gz UJTLWBQZNAXBAQ-SNVBAGLBSA-N 0 0 175.231 1.508 50 0 in-vitro ADAARN O=C1CC[C@H](Cc2cccc(O)c2)O1 33641278 169375486 /nfs/dbraw/zinc/37/54/86/169375486.db2.gz VYWFHBSBNKNWSB-SNVBAGLBSA-N 0 0 192.214 1.640 50 0 biogenic,in-vitro ADAARN O=C1CC[C@@H]2CCCC[C@@]2(O)C1 393016 169375527 /nfs/dbraw/zinc/37/55/27/169375527.db2.gz SZDWYASYOPNFRB-WCBMZHEXSA-N 0 0 168.236 1.661 50 0 ADAARN O=C1CC[C@@H]1OCc1ccccc1 36438119 169375550 /nfs/dbraw/zinc/37/55/50/169375550.db2.gz HRPGUVFWKDCSSX-NSHDSACASA-N 0 0 176.215 1.935 50 0 in-vitro ADAARN O=C1CC[C@@H](Cc2ccc(O)cc2)O1 35784406 169375576 /nfs/dbraw/zinc/37/55/76/169375576.db2.gz OXASBXALVLRTKO-JTQLQIEISA-N 0 0 192.214 1.640 50 0 in-vitro ADAARN O=C1CC[C@@H](Cc2ccccc2)O1 34479521 169375581 /nfs/dbraw/zinc/37/55/81/169375581.db2.gz OJKCYERWEGKEIS-JTQLQIEISA-N 0 0 176.215 1.935 50 0 in-vitro ADAARN O=C1CC[C@H](C(F)(F)F)CN1 19770119 169375653 /nfs/dbraw/zinc/37/56/53/169375653.db2.gz YRKCLUZAQCBIII-BYPYZUCNSA-N 0 0 167.130 1.075 50 0 in-vitro ADAARN O=C1CC[C@@H]2CCC[C@H]12 5134701 169375705 /nfs/dbraw/zinc/37/57/05/169375705.db2.gz NZTVVUIIJPWANB-BQBZGAKWSA-N 0 0 124.183 1.766 50 0 ADAARN O=C1CC[C@@H](c2ccncc2)C1 32006022 169375706 /nfs/dbraw/zinc/37/57/06/169375706.db2.gz CBZLONNYXCLLFN-SECBINFHSA-N 0 0 161.204 1.918 50 0 ADAARN O=C1CC[C@@H](c2ccccn2)C1 32006013 169375742 /nfs/dbraw/zinc/37/57/42/169375742.db2.gz BVKBAFSGPQGBHC-MRVPVSSYSA-N 0 0 161.204 1.918 50 0 ADAARN O=C1CC[C@@H](c2ccccc2F)CN1 57488768 169375767 /nfs/dbraw/zinc/37/57/67/169375767.db2.gz FVQTUEGOLGWRIY-MRVPVSSYSA-N 0 0 193.221 1.819 50 0 in-vitro ADAARN O=C1CC[C@@H](c2cccnc2)N1 3869576 169375768 /nfs/dbraw/zinc/37/57/68/169375768.db2.gz FXFANIORDKRCCA-QMMMGPOBSA-N 0 0 162.192 1.033 50 0 endogenous,world ADAARN O=C1CC[C@@H]2CCCC[C@@]2(O)O1 506196 169375770 /nfs/dbraw/zinc/37/57/70/169375770.db2.gz XZERHOWNUXQBNF-IONNQARKSA-N 0 0 170.208 1.202 50 0 ADAARN O=C1CC[C@H](C2CC2)C1 70738336 169375774 /nfs/dbraw/zinc/37/57/74/169375774.db2.gz AJEBGULHJHRRGC-ZETCQYMHSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN O=C1CC[C@H](Cc2ccccc2)O1 34479522 169375790 /nfs/dbraw/zinc/37/57/90/169375790.db2.gz OJKCYERWEGKEIS-SNVBAGLBSA-N 0 0 176.215 1.935 50 0 in-vitro ADAARN O=C1CC[C@@H]2CCCC[C@]2(O)O1 506198 169375814 /nfs/dbraw/zinc/37/58/14/169375814.db2.gz XZERHOWNUXQBNF-CBAPKCEASA-N 0 0 170.208 1.202 50 0 ADAARN O=C1CC[C@@H](O)c2cccc(O)c21 13460029 169375817 /nfs/dbraw/zinc/37/58/17/169375817.db2.gz ZXYYTDCENDYKBR-SSDOTTSWSA-N 0 0 178.187 1.402 50 0 endogenous,in-man ADAARN O=C1CC[C@H](Cc2ccccc2)CN1 1612009 169375834 /nfs/dbraw/zinc/37/58/34/169375834.db2.gz XKHPKADKGCQGIS-LLVKDONJSA-N 0 0 189.258 1.755 50 0 ADAARN O=C1CC[C@@H]2C[C@H]1CCC2=O 107504 169375839 /nfs/dbraw/zinc/37/58/39/169375839.db2.gz QWNPVTXLBMSEPN-RNFRBKRXSA-N 0 0 152.193 1.335 50 0 ADAARN O=C1CC[C@@H]1C1CC1 95831333 169375878 /nfs/dbraw/zinc/37/58/78/169375878.db2.gz YQRHORUEAGYIGR-ZCFIWIBFSA-N 0 0 110.156 1.376 50 0 in-vitro ADAARN O=C1CC[C@@H](c2cccs2)N1 57935610 169375892 /nfs/dbraw/zinc/37/58/92/169375892.db2.gz UMRGIYFAJWFAPH-LURJTMIESA-N 0 0 167.233 1.699 50 0 ADAARN O=C1CC[C@@H](c2ccccc2)CN1 3176796 169375905 /nfs/dbraw/zinc/37/59/05/169375905.db2.gz KNYJDLYSXYMKTA-SNVBAGLBSA-N 0 0 175.231 1.680 50 0 in-vitro ADAARN O=C1CC[C@@H](Cc2ccccc2)CN1 5766406 169375926 /nfs/dbraw/zinc/37/59/26/169375926.db2.gz XKHPKADKGCQGIS-NSHDSACASA-N 0 0 189.258 1.755 50 0 ADAARN O=C1CC[C@@H]2SCCS[C@H]12 90225676 169375957 /nfs/dbraw/zinc/37/59/57/169375957.db2.gz RTWLIAGBLSHCBR-NKWVEPMBSA-N 0 0 174.290 1.567 50 0 in-vitro ADAARN O=C1CC[C@@H](c2ccc(O)cc2)N1 38265986 169375970 /nfs/dbraw/zinc/37/59/70/169375970.db2.gz BVEBXSJCBLQXPZ-VIFPVBQESA-N 0 0 177.203 1.343 50 0 ADAARN O=C1CC[C@@H](Cc2cccc(O)c2)O1 33641277 169375983 /nfs/dbraw/zinc/37/59/83/169375983.db2.gz VYWFHBSBNKNWSB-JTQLQIEISA-N 0 0 192.214 1.640 50 0 biogenic,in-vitro ADAARN O=C1CC[C@@H]2CC[C@H]12 71785431 169376000 /nfs/dbraw/zinc/37/60/00/169376000.db2.gz LNJNDNOHSVRMLG-WDSKDSINSA-N 0 0 110.156 1.376 50 0 ADAARN O=C1CC[C@H](C(=O)c2cccs2)O1 11999652 169376031 /nfs/dbraw/zinc/37/60/31/169376031.db2.gz PAACCVKWVSDZDC-ZCFIWIBFSA-N 0 0 196.227 1.636 50 0 ADAARN O=C1CC[C@@H](Cc2ccccc2)N1 177688 169376036 /nfs/dbraw/zinc/37/60/36/169376036.db2.gz UJTLWBQZNAXBAQ-JTQLQIEISA-N 0 0 175.231 1.508 50 0 in-vitro ADAARN O=C1CC[C@@H]2SCCS[C@@H]12 90225677 169376041 /nfs/dbraw/zinc/37/60/41/169376041.db2.gz RTWLIAGBLSHCBR-BQBZGAKWSA-N 0 0 174.290 1.567 50 0 in-vitro ADAARN O=C1CC[C@H](O)c2ccccc21 6117488 169376129 /nfs/dbraw/zinc/37/61/29/169376129.db2.gz BGPJTIXJFAGUIF-VIFPVBQESA-N 0 0 162.188 1.697 50 0 biogenic,in-vitro ADAARN O=C1CC[C@H]2CCCC[C@]2(O)C1 393017 169376136 /nfs/dbraw/zinc/37/61/36/169376136.db2.gz SZDWYASYOPNFRB-SCZZXKLOSA-N 0 0 168.236 1.661 50 0 ADAARN O=C1CC[C@H]2CCCC[C@@H]2N1 399460 169376152 /nfs/dbraw/zinc/37/61/52/169376152.db2.gz OBSYXAXPUGVQSN-SFYZADRCSA-N 0 0 153.225 1.455 50 0 ADAARN O=C1CC[C@H]2[C@@H]1CCC21OCCO1 34133561 169376156 /nfs/dbraw/zinc/37/61/56/169376156.db2.gz WZVTVYUWFNFGKU-YUMQZZPRSA-N 0 0 182.219 1.119 50 0 ADAARN O=C1CC[C@H]2CCCC[C@]2(O)O1 506199 169376168 /nfs/dbraw/zinc/37/61/68/169376168.db2.gz XZERHOWNUXQBNF-APPZFPTMSA-N 0 0 170.208 1.202 50 0 ADAARN O=C1CC[P@@](=O)(c2ccccc2)O1 500939 169376170 /nfs/dbraw/zinc/37/61/70/169376170.db2.gz XPLJLWYSFMFYGA-ZDUSSCGKSA-N 0 0 196.142 1.537 50 0 ADAARN O=C1CC[C@H](c2cccnc2)N1 2379161 169376182 /nfs/dbraw/zinc/37/61/82/169376182.db2.gz FXFANIORDKRCCA-MRVPVSSYSA-N 0 0 162.192 1.033 50 0 endogenous,world ADAARN O=C1CC[C@H]2CCCC[C@H]2N1 399458 169376207 /nfs/dbraw/zinc/37/62/07/169376207.db2.gz OBSYXAXPUGVQSN-HTQZYQBOSA-N 0 0 153.225 1.455 50 0 ADAARN O=C1CC[C@H]1OCc1ccccc1 36438118 169376238 /nfs/dbraw/zinc/37/62/38/169376238.db2.gz HRPGUVFWKDCSSX-LLVKDONJSA-N 0 0 176.215 1.935 50 0 in-vitro ADAARN O=C1CCc2[nH]ccc2C1 18616371 169376241 /nfs/dbraw/zinc/37/62/41/169376241.db2.gz CUHBSXKECYLHTF-UHFFFAOYSA-N 0 0 135.166 1.073 50 0 in-vitro ADAARN O=C1CCc2c1ccc1c2OCCO1 518519 169376250 /nfs/dbraw/zinc/37/62/50/169376250.db2.gz BPSJZWUWOUSARN-UHFFFAOYSA-N 0 0 190.198 1.587 50 0 biogenic ADAARN O=C1CCc2c(O)cccc2C1 30678464 169376268 /nfs/dbraw/zinc/37/62/68/169376268.db2.gz SPOWVZSMEMISBG-UHFFFAOYSA-N 0 0 162.188 1.450 50 0 in-vitro ADAARN O=C1CC[P@](=O)(c2ccccc2)O1 500938 169376278 /nfs/dbraw/zinc/37/62/78/169376278.db2.gz XPLJLWYSFMFYGA-CYBMUJFWSA-N 0 0 196.142 1.537 50 0 ADAARN O=C1CC[C@H]2CCCC[C@@H]2O1 2037837 169376291 /nfs/dbraw/zinc/37/62/91/169376291.db2.gz MSFLYJIWLHSQLG-SFYZADRCSA-N 0 0 154.209 1.882 50 0 endogenous,in-man ADAARN O=C1CC[C@H]1C1CC1 95831332 169376298 /nfs/dbraw/zinc/37/62/98/169376298.db2.gz YQRHORUEAGYIGR-LURJTMIESA-N 0 0 110.156 1.376 50 0 in-vitro ADAARN O=C1CC[C@H]2CCCC[C@@]2(O)O1 506197 169376357 /nfs/dbraw/zinc/37/63/57/169376357.db2.gz XZERHOWNUXQBNF-VXNVDRBHSA-N 0 0 170.208 1.202 50 0 ADAARN O=C1CC[C@H]2SCCS[C@H]12 90225674 169376398 /nfs/dbraw/zinc/37/63/98/169376398.db2.gz RTWLIAGBLSHCBR-RNFRBKRXSA-N 0 0 174.290 1.567 50 0 in-vitro ADAARN O=C1CCc2c[nH]cc21 2548010 169376401 /nfs/dbraw/zinc/37/64/01/169376401.db2.gz QJPNSFLVUNNYLF-UHFFFAOYSA-N 0 0 121.139 1.144 50 0 in-vitro ADAARN O=C1CC[C@H]2C[C@@H]1CCC2=O 107500 169376451 /nfs/dbraw/zinc/37/64/51/169376451.db2.gz QWNPVTXLBMSEPN-BQBZGAKWSA-N 0 0 152.193 1.335 50 0 ADAARN O=C1CCc2c(F)ccc(O)c21 34514787 169376477 /nfs/dbraw/zinc/37/64/77/169376477.db2.gz SCUZCYGMCGKOPP-UHFFFAOYSA-N 0 0 166.151 1.660 50 0 ADAARN O=C1CCc2c(O)cccc2N1 6093821 169376503 /nfs/dbraw/zinc/37/65/03/169376503.db2.gz UTTJAIFHRUAFED-UHFFFAOYSA-N 0 0 163.176 1.277 50 0 in-vitro ADAARN O=C1CC[C@H]2CCCC[C@H]2O1 2037835 169376507 /nfs/dbraw/zinc/37/65/07/169376507.db2.gz MSFLYJIWLHSQLG-HTQZYQBOSA-N 0 0 154.209 1.882 50 0 endogenous,in-man ADAARN O=C1CC[C@H]2COCC[C@H]2C1 76590058 169376525 /nfs/dbraw/zinc/37/65/25/169376525.db2.gz HIQCTGKUEAWDON-YUMQZZPRSA-N 0 0 154.209 1.392 50 0 ADAARN O=C1CC[C@H](c2ccccc2)CN1 6252467 169376532 /nfs/dbraw/zinc/37/65/32/169376532.db2.gz KNYJDLYSXYMKTA-JTQLQIEISA-N 0 0 175.231 1.680 50 0 in-vitro ADAARN O=C1CC[C@H](c2ccccc2F)CN1 57488773 169376557 /nfs/dbraw/zinc/37/65/57/169376557.db2.gz FVQTUEGOLGWRIY-QMMMGPOBSA-N 0 0 193.221 1.819 50 0 in-vitro ADAARN O=C1CC[C@H](c2ccccc2)N1 1646698 169376595 /nfs/dbraw/zinc/37/65/95/169376595.db2.gz TVESJBDGOZUZRH-SECBINFHSA-N 0 0 161.204 1.638 50 0 in-vitro ADAARN O=C1CC[C@H](c2ccccn2)C1 32006016 169376618 /nfs/dbraw/zinc/37/66/18/169376618.db2.gz BVKBAFSGPQGBHC-QMMMGPOBSA-N 0 0 161.204 1.918 50 0 ADAARN O=C1CCc2[nH]c3cccnc3c21 84845532 169376690 /nfs/dbraw/zinc/37/66/90/169376690.db2.gz AMETXLSIVXCORJ-UHFFFAOYSA-N 0 0 172.187 1.692 50 0 ADAARN O=C1CC[C@H]2COCC[C@@H]2C1 76590055 169376703 /nfs/dbraw/zinc/37/67/03/169376703.db2.gz HIQCTGKUEAWDON-SFYZADRCSA-N 0 0 154.209 1.392 50 0 ADAARN O=C1CCc2c(F)cccc2N1 57935554 169376712 /nfs/dbraw/zinc/37/67/12/169376712.db2.gz DOFDWRKGYCKMIE-UHFFFAOYSA-N 0 0 165.167 1.710 50 0 in-vitro ADAARN O=C1CC[C@H]2C[C@H]2CC1 39617975 169376741 /nfs/dbraw/zinc/37/67/41/169376741.db2.gz QGSQWPLEUJICAH-KNVOCYPGSA-N 0 0 124.183 1.766 50 0 ADAARN O=C1CC[C@H](c2ccncc2)C1 32006025 169376770 /nfs/dbraw/zinc/37/67/70/169376770.db2.gz CBZLONNYXCLLFN-VIFPVBQESA-N 0 0 161.204 1.918 50 0 ADAARN O=C1CCc2c(O)cccc21 395511 169376771 /nfs/dbraw/zinc/37/67/71/169376771.db2.gz CKSCMRNFDBWFND-UHFFFAOYSA-N 0 0 148.161 1.521 50 0 in-vitro ADAARN O=C1CC[C@H](c2cccs2)N1 57935615 169376775 /nfs/dbraw/zinc/37/67/75/169376775.db2.gz UMRGIYFAJWFAPH-ZCFIWIBFSA-N 0 0 167.233 1.699 50 0 ADAARN O=C1CCc2c(F)cccc21 2569565 169376786 /nfs/dbraw/zinc/37/67/86/169376786.db2.gz HOMSJDBZHCPYHY-UHFFFAOYSA-N 0 0 150.152 1.955 50 0 in-vitro ADAARN O=C1CC[C@H]2SCCS[C@@H]12 90225675 169376792 /nfs/dbraw/zinc/37/67/92/169376792.db2.gz RTWLIAGBLSHCBR-RQJHMYQMSA-N 0 0 174.290 1.567 50 0 in-vitro ADAARN O=C1CC[C@H](c2ccc(O)cc2)N1 38265988 169376798 /nfs/dbraw/zinc/37/67/98/169376798.db2.gz BVEBXSJCBLQXPZ-SECBINFHSA-N 0 0 177.203 1.343 50 0 ADAARN O=C1CC[C@H](c2ccc(F)cc2)N1 39475479 169376808 /nfs/dbraw/zinc/37/68/08/169376808.db2.gz PMDKRVJPWNBFEM-SECBINFHSA-N 0 0 179.194 1.777 50 0 ADAARN O=C1CC[C@H]2CCCC[C@@]2(O)C1 393015 169376861 /nfs/dbraw/zinc/37/68/61/169376861.db2.gz SZDWYASYOPNFRB-PSASIEDQSA-N 0 0 168.236 1.661 50 0 ADAARN O=C1CCc2ccc(O)cc2C1 6322654 169376983 /nfs/dbraw/zinc/37/69/83/169376983.db2.gz LTLOEHIVHXTMBN-UHFFFAOYSA-N 0 0 162.188 1.450 50 0 in-vitro ADAARN O=C1CCc2cc(O)ccc2N1 3957998 169377013 /nfs/dbraw/zinc/37/70/13/169377013.db2.gz HOSGXJWQVBHGLT-UHFFFAOYSA-N 0 0 163.176 1.277 50 0 in-vitro ADAARN O=C1CCc2ccc(CO)cc2N1 69476394 169377014 /nfs/dbraw/zinc/37/70/14/169377014.db2.gz QJVHACDKAXCDGJ-UHFFFAOYSA-N 0 0 177.203 1.064 50 0 ADAARN O=C1CCc2ccccc2CCN1 45027757 169377021 /nfs/dbraw/zinc/37/70/21/169377021.db2.gz VXTRUHWTBSSGTI-UHFFFAOYSA-N 0 0 175.231 1.292 50 0 ADAARN O=C1CCc2cnccc21 25923356 169377024 /nfs/dbraw/zinc/37/70/24/169377024.db2.gz KHWHYHFZHBCYDB-UHFFFAOYSA-N 0 0 133.150 1.211 50 0 in-vitro ADAARN O=C1CCc2nc(Cl)ccc21 26506671 169377057 /nfs/dbraw/zinc/37/70/57/169377057.db2.gz JFKQJNVBCOOSGP-UHFFFAOYSA-N 0 0 167.595 1.864 50 0 in-vitro ADAARN O=C1CCc2cc3c(cc21)CCC3=O 501525 169377079 /nfs/dbraw/zinc/37/70/79/169377079.db2.gz HDFLMPNKTHXEMR-UHFFFAOYSA-N 0 0 186.210 1.944 50 0 ADAARN O=C1CCc2ccc(F)cc2C1 4202736 169377080 /nfs/dbraw/zinc/37/70/80/169377080.db2.gz NQMQVBHBOBSOSZ-UHFFFAOYSA-N 0 0 164.179 1.884 50 0 in-vitro ADAARN O=C1CCc2ncccc2C1 22016817 169377086 /nfs/dbraw/zinc/37/70/86/169377086.db2.gz YBUZBPXSUWAVOD-UHFFFAOYSA-N 0 0 147.177 1.139 50 0 in-vitro ADAARN O=C1CCc2ccccc2OC1 95617959 169377092 /nfs/dbraw/zinc/37/70/92/169377092.db2.gz KKXKJOBVUSXAFR-UHFFFAOYSA-N 0 0 162.188 1.581 50 0 endogenous,in-man ADAARN O=C1CCc2cc(O)ccc2O1 5063213 169377098 /nfs/dbraw/zinc/37/70/98/169377098.db2.gz ZCNZNVIRVHJXKV-UHFFFAOYSA-N 0 0 164.160 1.244 50 0 ADAARN O=C1CN(c2ccccc2)CCCN1 82164468 169377105 /nfs/dbraw/zinc/37/71/05/169377105.db2.gz FULYNFQIKMDEEM-UHFFFAOYSA-N 0 0 190.246 1.013 50 0 in-vitro ADAARN O=C1CCc2ccc(F)cc21 1443041 169377134 /nfs/dbraw/zinc/37/71/34/169377134.db2.gz LVUUCFIQQHEFEJ-UHFFFAOYSA-N 0 0 150.152 1.955 50 0 in-vitro ADAARN O=C1CCc2ccncc21 25923369 169377184 /nfs/dbraw/zinc/37/71/84/169377184.db2.gz SMHRJUIZCMDUFN-UHFFFAOYSA-N 0 0 133.150 1.211 50 0 in-vitro ADAARN O=C1CCc2sccc21 2345435 169377211 /nfs/dbraw/zinc/37/72/11/169377211.db2.gz KOBLGOHFGYWCRC-UHFFFAOYSA-N 0 0 138.191 1.877 50 0 ADAARN O=C1CCc2cc(O)ccc21 403326 169377272 /nfs/dbraw/zinc/37/72/72/169377272.db2.gz ZRKQOVXGDIZYDS-UHFFFAOYSA-N 0 0 148.161 1.521 50 0 biogenic,in-vitro ADAARN O=C1CCc2cc3c(cc2N1)OCO3 39039095 169377296 /nfs/dbraw/zinc/37/72/96/169377296.db2.gz DVTJKOLIEHUCKB-UHFFFAOYSA-N 0 0 191.186 1.300 50 0 biogenic ADAARN O=C1CCc2cccc(O)c21 1847229 169377305 /nfs/dbraw/zinc/37/73/05/169377305.db2.gz HFMZPBSZKCDKOR-UHFFFAOYSA-N 0 0 148.161 1.521 50 0 biogenic,in-vitro ADAARN O=C1CCc2cccc(O)c2C1 4288795 169377324 /nfs/dbraw/zinc/37/73/24/169377324.db2.gz NDUSBJBOSIRESA-UHFFFAOYSA-N 0 0 162.188 1.450 50 0 ADAARN O=C1CCc2cc(F)ccc21 79808 169377357 /nfs/dbraw/zinc/37/73/57/169377357.db2.gz WVPPBVAMKNQXJA-UHFFFAOYSA-N 0 0 150.152 1.955 50 0 in-vitro ADAARN O=C1CCc2ccc(Cl)nc21 32915205 169377396 /nfs/dbraw/zinc/37/73/96/169377396.db2.gz LFTCYZANBKFQRY-UHFFFAOYSA-N 0 0 167.595 1.864 50 0 in-vitro ADAARN O=C1CN(Cc2ccccc2)C1 34115395 169377397 /nfs/dbraw/zinc/37/73/97/169377397.db2.gz BNTLMZDFEGZLOR-UHFFFAOYSA-N 0 0 161.204 1.071 50 0 ADAARN O=C1CCn2cccc21 1706477 169377400 /nfs/dbraw/zinc/37/74/00/169377400.db2.gz JXGLKOLYBRHCBH-UHFFFAOYSA-N 0 0 121.139 1.075 50 0 in-vitro ADAARN O=C1CCc2ccccc2CN1 4834535 169377401 /nfs/dbraw/zinc/37/74/01/169377401.db2.gz SRQMOHGEWMZUOI-UHFFFAOYSA-N 0 0 161.204 1.249 50 0 ADAARN O=C1CCc2cc(F)ccc2C1 4202309 169377405 /nfs/dbraw/zinc/37/74/05/169377405.db2.gz QMXOEISLPMFMBQ-UHFFFAOYSA-N 0 0 164.179 1.884 50 0 in-vitro ADAARN O=C1CCc2cccc(F)c21 16158502 169377408 /nfs/dbraw/zinc/37/74/08/169377408.db2.gz ASSCRDJQEHFKSX-UHFFFAOYSA-N 0 0 150.152 1.955 50 0 in-vitro ADAARN O=C1CCc2ccccc2O1 5934751 169377440 /nfs/dbraw/zinc/37/74/40/169377440.db2.gz VMUXSMXIQBNMGZ-UHFFFAOYSA-N 0 0 148.161 1.538 50 0 endogenous,in-man ADAARN O=C1CCc2ccc(O)cc2O1 5063215 169377448 /nfs/dbraw/zinc/37/74/48/169377448.db2.gz GPJCOQPUQUEBTB-UHFFFAOYSA-N 0 0 164.160 1.244 50 0 biogenic,in-vitro ADAARN O=C1CCn2ccc3cccc(c32)N1 3628414 169377495 /nfs/dbraw/zinc/37/74/95/169377495.db2.gz PWAGBXSIUSOETB-UHFFFAOYSA-N 0 0 186.214 1.984 50 0 ADAARN O=C1CCc2ccccc21 897152 169377499 /nfs/dbraw/zinc/37/74/99/169377499.db2.gz QNXSIUBBGPHDDE-UHFFFAOYSA-N 0 0 132.162 1.816 50 0 biogenic,in-man ADAARN O=C1CCc2cccnc21 25923453 169377532 /nfs/dbraw/zinc/37/75/32/169377532.db2.gz ZULJQRMXUOTWBU-UHFFFAOYSA-N 0 0 133.150 1.211 50 0 in-vitro ADAARN O=C1CCc2ccccc2N1 164635 169377551 /nfs/dbraw/zinc/37/75/51/169377551.db2.gz TZOYXRMEFDYWDQ-UHFFFAOYSA-N 0 0 147.177 1.571 50 0 biogenic,in-vivo ADAARN O=C1CCc2ccsc21 1763571 169377585 /nfs/dbraw/zinc/37/75/85/169377585.db2.gz QHZITEHQKWPDJE-UHFFFAOYSA-N 0 0 138.191 1.877 50 0 in-vitro ADAARN O=C1CCc2cccc3c2N1CC3 173360 169377603 /nfs/dbraw/zinc/37/76/03/169377603.db2.gz XRJLAOUDSILTFT-UHFFFAOYSA-N 0 0 173.215 1.522 50 0 endogenous,in-man ADAARN O=C1CCc2cc(O)ccc2C1 4203671 169377621 /nfs/dbraw/zinc/37/76/21/169377621.db2.gz RRWJKWKHVNDLOY-UHFFFAOYSA-N 0 0 162.188 1.450 50 0 in-vitro ADAARN O=C1CN(Cc2ccccc2)CCO1 90663537 169377633 /nfs/dbraw/zinc/37/76/33/169377633.db2.gz QFURGBUPRUOUDM-UHFFFAOYSA-N 0 0 191.230 1.045 50 0 ADAARN O=C1CCc2cc3c(cc21)OCCO3 485499 169377664 /nfs/dbraw/zinc/37/76/64/169377664.db2.gz FQOWKJFNVQOKLB-UHFFFAOYSA-N 0 0 190.198 1.587 50 0 biogenic,in-vitro ADAARN O=C1CCc2cccc(F)c2N1 22001507 169377666 /nfs/dbraw/zinc/37/76/66/169377666.db2.gz FQXDSPOJPOHHNY-UHFFFAOYSA-N 0 0 165.167 1.710 50 0 in-vitro ADAARN O=C1CCc2ccc(O)cc2N1 3957997 169377708 /nfs/dbraw/zinc/37/77/08/169377708.db2.gz LKLSFDWYIBUGNT-UHFFFAOYSA-N 0 0 163.176 1.277 50 0 in-vitro ADAARN O=C1CCc2nc(Cl)sc2C1 72188023 169377716 /nfs/dbraw/zinc/37/77/16/169377716.db2.gz PTCYHAOCEIQYQM-UHFFFAOYSA-N 0 0 187.651 1.854 50 0 in-vitro ADAARN O=C1CCc2ccc(CO)cc21 90727983 169377766 /nfs/dbraw/zinc/37/77/66/169377766.db2.gz DFJWZRFJYGQPEA-UHFFFAOYSA-N 0 0 162.188 1.308 50 0 ADAARN O=C1CCc2cc3c(cc21)OCC3 36404376 169377810 /nfs/dbraw/zinc/37/78/10/169377810.db2.gz YSKYYUBIBRNIGG-UHFFFAOYSA-N 0 0 174.199 1.750 50 0 ADAARN O=C1CCc2ccc(O)cc21 2566516 169377814 /nfs/dbraw/zinc/37/78/14/169377814.db2.gz MOANRQDXNNXOLW-UHFFFAOYSA-N 0 0 148.161 1.521 50 0 in-vitro ADAARN O=C1CCc2cccc(F)c2C1 4202734 169377821 /nfs/dbraw/zinc/37/78/21/169377821.db2.gz MQCCLMXABWLNIF-UHFFFAOYSA-N 0 0 164.179 1.884 50 0 in-vitro ADAARN O=C1CCc2ccccc2C1 4203404 169377839 /nfs/dbraw/zinc/37/78/39/169377839.db2.gz KCKZIWSINLBROE-UHFFFAOYSA-N 0 0 146.189 1.744 50 0 in-vitro ADAARN O=C1CCc2cccc(O)c2N1 3958185 169377842 /nfs/dbraw/zinc/37/78/42/169377842.db2.gz UDKMDIKMJWOSJP-UHFFFAOYSA-N 0 0 163.176 1.277 50 0 biogenic,in-vitro ADAARN O=C1CCc2cc(F)ccc2N1 20282422 169377850 /nfs/dbraw/zinc/37/78/50/169377850.db2.gz MRNDBGXTEBTIEY-UHFFFAOYSA-N 0 0 165.167 1.710 50 0 in-vitro ADAARN O=C1CCc2cc(F)cnc2N1 66054193 169377852 /nfs/dbraw/zinc/37/78/52/169377852.db2.gz JCDBQJKEYXAFKW-UHFFFAOYSA-N 0 0 166.155 1.105 50 0 in-vitro ADAARN O=C1CCc2cccnc2CC1 299805544 169377860 /nfs/dbraw/zinc/37/78/60/169377860.db2.gz UCEOTVXDIIMOJK-UHFFFAOYSA-N 0 0 161.204 1.530 50 0 ADAARN O=C1CCc2ccc3c(c21)CCO3 22005756 169377863 /nfs/dbraw/zinc/37/78/63/169377863.db2.gz ZZUIZMWFNOKNLN-UHFFFAOYSA-N 0 0 174.199 1.750 50 0 in-vitro ADAARN O=C1CCc2ccc(F)cc2N1 6094084 169377884 /nfs/dbraw/zinc/37/78/84/169377884.db2.gz KUWDWKUKAVRBKW-UHFFFAOYSA-N 0 0 165.167 1.710 50 0 in-vitro ADAARN O=C1CCc2cc3c(cc21)OCO3 344482 169377889 /nfs/dbraw/zinc/37/78/89/169377889.db2.gz LKLNTTMWFRNYLE-UHFFFAOYSA-N 0 0 176.171 1.544 50 0 in-vitro ADAARN O=C1CCc2cc(F)c(O)cc21 39952303 169377895 /nfs/dbraw/zinc/37/78/95/169377895.db2.gz YRHPPGLYOYCXOT-UHFFFAOYSA-N 0 0 166.151 1.660 50 0 ADAARN O=C1CCc2ncccc21 1433107 169377906 /nfs/dbraw/zinc/37/79/06/169377906.db2.gz LMEREVKJVWUGJI-UHFFFAOYSA-N 0 0 133.150 1.211 50 0 in-vitro ADAARN O=C1CCc2ncsc2C1 39134894 169377919 /nfs/dbraw/zinc/37/79/19/169377919.db2.gz CTZXVGSIGHCXGQ-UHFFFAOYSA-N 0 0 153.206 1.201 50 0 ADAARN O=C1CNc2ccc(Cl)cc2O1 12481974 169377970 /nfs/dbraw/zinc/37/79/70/169377970.db2.gz FHVJPZQFICYBGZ-UHFFFAOYSA-N 0 0 183.594 1.671 50 0 ADAARN O=C1CNc2cc(F)c(F)cc2N1 57926834 169378121 /nfs/dbraw/zinc/37/81/21/169378121.db2.gz QBHISBCGNAGRAR-UHFFFAOYSA-N 0 0 184.145 1.329 50 0 ADAARN O=C1CNCc2ccc(Cl)cc21 36155775 169378257 /nfs/dbraw/zinc/37/82/57/169378257.db2.gz DKNDWIYLYLYHMN-UHFFFAOYSA-N 0 0 181.622 1.626 50 0 in-vitro ADAARN O=C1CNc2ccc(F)cc2N1 82403205 169378371 /nfs/dbraw/zinc/37/83/71/169378371.db2.gz MKVHWJQPKMVYHA-UHFFFAOYSA-N 0 0 166.155 1.190 50 0 in-vitro ADAARN O=C1CNc2ccccc2O1 79022827 169378384 /nfs/dbraw/zinc/37/83/84/169378384.db2.gz PDBUTMYDZLUVCP-UHFFFAOYSA-N 0 0 149.149 1.018 50 0 ADAARN O=C1CNc2cccc(F)c2N1 76595334 169378429 /nfs/dbraw/zinc/37/84/29/169378429.db2.gz PBAXRHGVEHLIDE-UHFFFAOYSA-N 0 0 166.155 1.190 50 0 in-vitro ADAARN O=C1CNc2ccc(Cl)cc2N1 4242404 169378798 /nfs/dbraw/zinc/37/87/98/169378798.db2.gz FYSLFQDLMDRXNP-UHFFFAOYSA-N 0 0 182.610 1.704 50 0 in-vitro ADAARN O=C1CNC(=S)N1C1CCCCC1 2731900 169378981 /nfs/dbraw/zinc/37/89/81/169378981.db2.gz YZUZCWDBQPAEMK-UHFFFAOYSA-N 0 0 198.291 1.036 50 0 in-vitro ADAARN O=C1COc2c(Cl)cccc21 16083118 169379070 /nfs/dbraw/zinc/37/90/70/169379070.db2.gz GUWMEVTXPJYGNC-UHFFFAOYSA-N 0 0 168.579 1.915 50 0 in-vitro ADAARN O=C1COc2ccnc(Cl)c2N1 88189750 169379107 /nfs/dbraw/zinc/37/91/07/169379107.db2.gz SGYAMIWWYFABGD-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 in-vitro ADAARN O=C1COc2ccc(Cl)cc2N1 3764782 169379113 /nfs/dbraw/zinc/37/91/13/169379113.db2.gz OBPIPKQQNRACHV-UHFFFAOYSA-N 0 0 183.594 1.671 50 0 in-vitro ADAARN O=C1COc2ccc(Cl)cc2C1 49588537 169379117 /nfs/dbraw/zinc/37/91/17/169379117.db2.gz XRBIZKTYVWJBDA-UHFFFAOYSA-N 0 0 182.606 1.844 50 0 ADAARN O=C1COc2cnc(Cl)cc2N1 82048639 169379119 /nfs/dbraw/zinc/37/91/19/169379119.db2.gz AXIRKBTWESOEDK-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 in-vitro ADAARN O=C1COc2cc(Cl)ccc21 36533494 169379127 /nfs/dbraw/zinc/37/91/27/169379127.db2.gz QSYZLDHZMYWEKL-UHFFFAOYSA-N 0 0 168.579 1.915 50 0 in-vitro ADAARN O=C1COc2c(F)cc(F)cc21 16083120 169379153 /nfs/dbraw/zinc/37/91/53/169379153.db2.gz NDTRFIWOECAMAC-UHFFFAOYSA-N 0 0 170.114 1.540 50 0 ADAARN O=C1COc2ccccc2C1 38292450 169379169 /nfs/dbraw/zinc/37/91/69/169379169.db2.gz SHHLMGCHMMCOOS-UHFFFAOYSA-N 0 0 148.161 1.191 50 0 in-vitro ADAARN O=C1COc2cc(F)c(F)cc2N1 62520373 169379197 /nfs/dbraw/zinc/37/91/97/169379197.db2.gz WFAHKQSSFLPKGA-UHFFFAOYSA-N 0 0 185.129 1.296 50 0 ADAARN O=C1CSC2(CCCC2)N1 105016 169379256 /nfs/dbraw/zinc/37/92/56/169379256.db2.gz URXPQDCEBDAVDP-UHFFFAOYSA-N 0 0 157.238 1.120 50 0 ADAARN O=C1COc2cc(Cl)ccc2N1 12375110 169379272 /nfs/dbraw/zinc/37/92/72/169379272.db2.gz QGHYYLMIQSZWAX-UHFFFAOYSA-N 0 0 183.594 1.671 50 0 in-vitro ADAARN O=C1COC[C@@H]1Cc1ccccc1 76601320 169379327 /nfs/dbraw/zinc/37/93/27/169379327.db2.gz UABYXFFGUUYCAX-JTQLQIEISA-N 0 0 176.215 1.445 50 0 ADAARN O=C1COc2ccc(F)cc21 16083115 169379339 /nfs/dbraw/zinc/37/93/39/169379339.db2.gz AOFLDWWKVCKMDV-UHFFFAOYSA-N 0 0 152.124 1.401 50 0 in-vitro ADAARN O=C1COC(=S)N1c1ccccc1 4649175 169379370 /nfs/dbraw/zinc/37/93/70/169379370.db2.gz NONKTMQOPBJHJE-UHFFFAOYSA-N 0 0 193.227 1.335 50 0 ADAARN O=C1COCc2nc3ccccc3cc21 96319284 169379377 /nfs/dbraw/zinc/37/93/77/169379377.db2.gz YENNPNMVOMEJLK-UHFFFAOYSA-N 0 0 199.209 1.948 50 0 ADAARN O=C1COCc2ccccc21 20975207 169379384 /nfs/dbraw/zinc/37/93/84/169379384.db2.gz OYXTZAZUFUWSIR-UHFFFAOYSA-N 0 0 148.161 1.400 50 0 in-vitro ADAARN O=C1COc2ncc(Cl)cc2N1 5749206 169379404 /nfs/dbraw/zinc/37/94/04/169379404.db2.gz FSAOWUOIVFYUDO-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 ADAARN O=C1COc2cc(F)ccc21 36533741 169379468 /nfs/dbraw/zinc/37/94/68/169379468.db2.gz HMVCMGNATCYFFY-UHFFFAOYSA-N 0 0 152.124 1.401 50 0 ADAARN O=C1COc2cccc(F)c2N1 74937901 169379474 /nfs/dbraw/zinc/37/94/74/169379474.db2.gz PPGFMQYLGBSWLA-UHFFFAOYSA-N 0 0 167.139 1.157 50 0 in-vitro ADAARN O=C1COC[C@@H]1c1ccccc1 165047321 169379506 /nfs/dbraw/zinc/37/95/06/169379506.db2.gz FIIIECQDPFHWKL-SECBINFHSA-N 0 0 162.188 1.370 50 0 ADAARN O=C1COc2c(F)cccc21 16083119 169379527 /nfs/dbraw/zinc/37/95/27/169379527.db2.gz QTJZNVDJUDKRHG-UHFFFAOYSA-N 0 0 152.124 1.401 50 0 in-vitro ADAARN O=C1COC[C@H]1Cc1ccccc1 76601317 169379533 /nfs/dbraw/zinc/37/95/33/169379533.db2.gz UABYXFFGUUYCAX-SNVBAGLBSA-N 0 0 176.215 1.445 50 0 ADAARN O=C1COc2c(ccc(F)c2F)N1 75883173 169379550 /nfs/dbraw/zinc/37/95/50/169379550.db2.gz JCNKLQRINZTFII-UHFFFAOYSA-N 0 0 185.129 1.296 50 0 in-vitro ADAARN O=C1COc2ccccc21 1603598 169379568 /nfs/dbraw/zinc/37/95/68/169379568.db2.gz MGKPCLNUSDGXGT-UHFFFAOYSA-N 0 0 134.134 1.262 50 0 in-vitro ADAARN O=C1COc2ccccc2N1 3883584 169379594 /nfs/dbraw/zinc/37/95/94/169379594.db2.gz QRCGFTXRXYMJOS-UHFFFAOYSA-N 0 0 149.149 1.018 50 0 in-vitro ADAARN O=C1CSC2(CCCCCC2)N1 43827543 169379600 /nfs/dbraw/zinc/37/96/00/169379600.db2.gz SYZBSJBKYDCRAV-UHFFFAOYSA-N 0 0 185.292 1.900 50 0 ADAARN O=C1CSC(N2CCCCC2)=N1 1415629 169379623 /nfs/dbraw/zinc/37/96/23/169379623.db2.gz CLFGVFOSEHLIBT-UHFFFAOYSA-N 0 0 184.264 1.102 50 0 ADAARN O=C1COc2c1ccc(F)c2F 62611155 169379637 /nfs/dbraw/zinc/37/96/37/169379637.db2.gz MQAMYXXHEDSDBQ-UHFFFAOYSA-N 0 0 170.114 1.540 50 0 in-vitro ADAARN O=C1COc2nccc(Cl)c2N1 95835824 169379642 /nfs/dbraw/zinc/37/96/42/169379642.db2.gz UCYJENXXRAZUTD-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 in-vitro ADAARN O=C1COc2nc(Cl)ccc2N1 95863054 169379680 /nfs/dbraw/zinc/37/96/80/169379680.db2.gz QZCXKQHUJLFAAJ-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 ADAARN O=C1CSC2(CCCCC2)N1 105015 169379717 /nfs/dbraw/zinc/37/97/17/169379717.db2.gz MHTZRDHAPSMSNK-UHFFFAOYSA-N 0 0 171.265 1.510 50 0 ADAARN O=C1COc2c(F)cccc2N1 62498544 169379719 /nfs/dbraw/zinc/37/97/19/169379719.db2.gz DTRPZILXGOFOKO-UHFFFAOYSA-N 0 0 167.139 1.157 50 0 in-vitro ADAARN O=C1COC[C@H]1c1ccccc1 165047442 169379727 /nfs/dbraw/zinc/37/97/27/169379727.db2.gz FIIIECQDPFHWKL-VIFPVBQESA-N 0 0 162.188 1.370 50 0 ADAARN O=C1COc2c(ccnc2Cl)N1 91692847 169379759 /nfs/dbraw/zinc/37/97/59/169379759.db2.gz FHNIOFLISORNMS-UHFFFAOYSA-N 0 0 184.582 1.066 50 0 in-vitro ADAARN O=C1COc2cccc(Cl)c2N1 95761026 169379778 /nfs/dbraw/zinc/37/97/78/169379778.db2.gz WGLKZFRQDQEPMU-UHFFFAOYSA-N 0 0 183.594 1.671 50 0 ADAARN O=C1COc2ccc(F)cc2N1 5019716 169379793 /nfs/dbraw/zinc/37/97/93/169379793.db2.gz ZKNRUFWEZPGGQP-UHFFFAOYSA-N 0 0 167.139 1.157 50 0 in-vitro ADAARN O=C1COCCN1Cc1ccccc1 36532695 169379842 /nfs/dbraw/zinc/37/98/42/169379842.db2.gz PXAJALSKRUHGJR-UHFFFAOYSA-N 0 0 191.230 1.045 50 0 in-vitro ADAARN O=C1COc2c(Cl)cccc2N1 6658099 169379864 /nfs/dbraw/zinc/37/98/64/169379864.db2.gz MRMNWSPHQCJZBC-UHFFFAOYSA-N 0 0 183.594 1.671 50 0 ADAARN O=C1CSCCSC1 12343616 169379867 /nfs/dbraw/zinc/37/98/67/169379867.db2.gz KIOFHPFBUIVDOK-UHFFFAOYSA-N 0 0 148.252 1.036 50 0 in-vitro ADAARN O=C1COc2ccc(Cl)cc21 2172746 169379878 /nfs/dbraw/zinc/37/98/78/169379878.db2.gz QQCUCXUMVSGDJH-UHFFFAOYSA-N 0 0 168.579 1.915 50 0 in-vitro ADAARN O=C1COC2(CCCCC2)O1 2167050 169379882 /nfs/dbraw/zinc/37/98/82/169379882.db2.gz HBGAMCTZOLJGAS-UHFFFAOYSA-N 0 0 156.181 1.220 50 0 in-vitro ADAARN O=C1COc2cccc(Cl)c21 71614279 169379892 /nfs/dbraw/zinc/37/98/92/169379892.db2.gz HHLDAXYTRQJRAK-UHFFFAOYSA-N 0 0 168.579 1.915 50 0 in-vitro ADAARN O=C1COCc2ccccc2N1 34754480 169379926 /nfs/dbraw/zinc/37/99/26/169379926.db2.gz PBQINQSJWPGZAX-UHFFFAOYSA-N 0 0 163.176 1.155 50 0 ADAARN O=C1COc2cc(F)ccc2N1 32911293 169379941 /nfs/dbraw/zinc/37/99/41/169379941.db2.gz TXRXHEOGQVPEBT-UHFFFAOYSA-N 0 0 167.139 1.157 50 0 in-vitro ADAARN O=C1CSC2=C(CCC2)N1 40448253 169379960 /nfs/dbraw/zinc/37/99/60/169379960.db2.gz HNFSPLCNWAIWDT-UHFFFAOYSA-N 0 0 155.222 1.245 50 0 ADAARN O=C1COc2cc3c(cc21)CCC3 405126 169379984 /nfs/dbraw/zinc/37/99/84/169379984.db2.gz WCZAJCMJYBFDMG-UHFFFAOYSA-N 0 0 174.199 1.750 50 0 ADAARN O=C1CSC(=O)N1c1ccccc1 3959661 169380003 /nfs/dbraw/zinc/38/00/03/169380003.db2.gz WTGPITKQSNYMJM-UHFFFAOYSA-N 0 0 193.227 1.886 50 0 ADAARN O=C1COc2c(F)cc(F)cc2N1 62520369 169380021 /nfs/dbraw/zinc/38/00/21/169380021.db2.gz WNXKEIFWEKFERH-UHFFFAOYSA-N 0 0 185.129 1.296 50 0 ADAARN O=C1CS[C@H](c2ccccc2)N1 296731 169380100 /nfs/dbraw/zinc/38/01/00/169380100.db2.gz ZMOOFKQWPDBUEM-SECBINFHSA-N 0 0 179.244 1.548 50 0 ADAARN O=C1CS[C@@H](c2ccccc2F)N1 99960 169380132 /nfs/dbraw/zinc/38/01/32/169380132.db2.gz USKNAFOXSLXIOT-VIFPVBQESA-N 0 0 197.234 1.687 50 0 ADAARN O=C1C[C@@H](Cc2ccccc2)CN1 19091895 169380187 /nfs/dbraw/zinc/38/01/87/169380187.db2.gz OKESWHAZOJRHIT-SNVBAGLBSA-N 0 0 175.231 1.365 50 0 in-vitro ADAARN O=C1CSc2ccccc2N1 50222 169380192 /nfs/dbraw/zinc/38/01/92/169380192.db2.gz GTFMIJNXNMDHAB-UHFFFAOYSA-N 0 0 165.217 1.731 50 0 in-vitro ADAARN O=C1CS[C@H](C(F)(F)F)O1 4204971 169380207 /nfs/dbraw/zinc/38/02/07/169380207.db2.gz BYWPRQGFDWGIGV-GSVOUGTGSA-N 0 0 172.127 1.165 50 0 in-vitro ADAARN O=C1C[C@@H](Cc2ccc(F)cc2)N1 218915107 169380220 /nfs/dbraw/zinc/38/02/20/169380220.db2.gz PCKRXWIGJCXBHH-SECBINFHSA-N 0 0 179.194 1.257 50 0 ADAARN O=C1C[C@@H](C(=O)c2ccccc2)CO1 93061 169380274 /nfs/dbraw/zinc/38/02/74/169380274.db2.gz ZNOUXOIZMNTERL-SECBINFHSA-N 0 0 190.198 1.432 50 0 in-vitro ADAARN O=C1CS[C@@H](c2ccc(F)cc2)N1 58380 169380340 /nfs/dbraw/zinc/38/03/40/169380340.db2.gz NPCQHRHGZNWSQC-VIFPVBQESA-N 0 0 197.234 1.687 50 0 ADAARN O=C1CSc2ccc(CO)cc2N1 82530927 169380369 /nfs/dbraw/zinc/38/03/69/169380369.db2.gz FDHINJNZZCOWOA-UHFFFAOYSA-N 0 0 195.243 1.223 50 0 ADAARN O=C1C[C@@H](Cc2ccccc2)CO1 4181823 169380392 /nfs/dbraw/zinc/38/03/92/169380392.db2.gz YKUMFVKVLCXLOE-SNVBAGLBSA-N 0 0 176.215 1.792 50 0 in-vitro ADAARN O=C1CS[C@H](c2ccccc2F)N1 99961 169380411 /nfs/dbraw/zinc/38/04/11/169380411.db2.gz USKNAFOXSLXIOT-SECBINFHSA-N 0 0 197.234 1.687 50 0 ADAARN O=C1CSc2nc3ccccc3n21 39272 169380490 /nfs/dbraw/zinc/38/04/90/169380490.db2.gz CFXICROPFOOZFI-UHFFFAOYSA-N 0 0 190.227 1.782 50 0 ADAARN O=C1C[C@@H](C2CCCC2)CN1 38860459 169380515 /nfs/dbraw/zinc/38/05/15/169380515.db2.gz YOJFZTBFYFDZON-MRVPVSSYSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN O=C1CSc2ncccc2N1 11535894 169380524 /nfs/dbraw/zinc/38/05/24/169380524.db2.gz BOASKSPVGGTZKJ-UHFFFAOYSA-N 0 0 166.205 1.126 50 0 biogenic,in-vitro ADAARN O=C1CSc2ccc(F)cc2N1 34098826 169380526 /nfs/dbraw/zinc/38/05/26/169380526.db2.gz OLFXXFMYHLPQQT-UHFFFAOYSA-N 0 0 183.207 1.870 50 0 ADAARN O=C1C[C@@H](C(Cl)(Cl)Cl)O1 2167031 169380559 /nfs/dbraw/zinc/38/05/59/169380559.db2.gz CPNBMBBRKINRNE-REOHCLBHSA-N 0 0 189.425 1.672 50 0 ADAARN O=C1CSC[C@@H](c2ccccc2)N1 196428710 169380568 /nfs/dbraw/zinc/38/05/68/169380568.db2.gz ZAPKLQVJCWNRDC-VIFPVBQESA-N 0 0 193.271 1.591 50 0 ADAARN O=C1C[C@@H](Cc2ccccc2)CCN1 96300578 169380578 /nfs/dbraw/zinc/38/05/78/169380578.db2.gz BIFDJPLEABLCKG-LLVKDONJSA-N 0 0 189.258 1.755 50 0 in-vitro ADAARN O=C1C[C@@H](C(F)(F)F)CCN1 218264060 169380589 /nfs/dbraw/zinc/38/05/89/169380589.db2.gz RFFLIOIYAGSNSJ-BYPYZUCNSA-N 0 0 167.130 1.075 50 0 in-vitro ADAARN O=C1CS[C@@H](c2ccco2)N1 301203 169380590 /nfs/dbraw/zinc/38/05/90/169380590.db2.gz CSQWKSAAMFSAFU-ZETCQYMHSA-N 0 0 169.205 1.141 50 0 ADAARN O=C1CSCc2ccccc2N1 38996101 169380620 /nfs/dbraw/zinc/38/06/20/169380620.db2.gz JOGGWBCSSCRGPG-UHFFFAOYSA-N 0 0 179.244 1.872 50 0 ADAARN O=C1C[C@@H](Cc2ccccc2)N1 44256788 169380684 /nfs/dbraw/zinc/38/06/84/169380684.db2.gz XQQADMLPVLHSPI-SECBINFHSA-N 0 0 161.204 1.118 50 0 in-vitro ADAARN O=C1CSc2cc(F)ccc2N1 1560881 169380692 /nfs/dbraw/zinc/38/06/92/169380692.db2.gz 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38876364 169398323 /nfs/dbraw/zinc/39/83/23/169398323.db2.gz DTMJCJINCCWTTG-UHFFFAOYSA-N 0 0 163.220 1.365 50 0 ADAARN O=CNC1CCCCC1 332634 169398326 /nfs/dbraw/zinc/39/83/26/169398326.db2.gz SWGXDLRCJNEEGZ-UHFFFAOYSA-N 0 0 127.187 1.065 50 0 in-vivo ADAARN O=CNCCCCc1ccccc1 44122929 169398444 /nfs/dbraw/zinc/39/84/44/169398444.db2.gz FSDTVSVBONVQBJ-UHFFFAOYSA-N 0 0 177.247 1.755 50 0 ADAARN O=CN1C(=O)c2cccc3cccc1c23 6668355 169398472 /nfs/dbraw/zinc/39/84/72/169398472.db2.gz KDTDSAKGYIODSD-UHFFFAOYSA-N 0 0 197.193 1.956 50 0 ADAARN O=CN1CCC(c2ccccc2)=N1 5515895 169398498 /nfs/dbraw/zinc/39/84/98/169398498.db2.gz UBSOPKLAYPNFFN-UHFFFAOYSA-N 0 0 174.203 1.253 50 0 ADAARN O=CNCc1cccc(F)c1 39088551 169398547 /nfs/dbraw/zinc/39/85/47/169398547.db2.gz KOWSBYDGBOMGAC-UHFFFAOYSA-N 0 0 153.156 1.072 50 0 ADAARN O=CNC12CC3CC(CC(C3)C1)C2 154730 169398551 /nfs/dbraw/zinc/39/85/51/169398551.db2.gz BUPHJFOIWZKPNV-UHFFFAOYSA-N 0 0 179.263 1.701 50 0 ADAARN O=CN1Cc2ccccc2C1 39061695 169398667 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/nfs/dbraw/zinc/39/90/30/169399030.db2.gz RUZYSHZMFLFLPF-UHFFFAOYSA-N 0 0 169.611 1.586 50 0 ADAARN O=COCCC[C@@H]1CCCO1 45070168 169399116 /nfs/dbraw/zinc/39/91/16/169399116.db2.gz ZEJHIJJTNMVZNF-MRVPVSSYSA-N 0 0 158.197 1.119 50 0 ADAARN O=CNc1ccc(F)cc1 394988 169399119 /nfs/dbraw/zinc/39/91/19/169399119.db2.gz BUPDLPLGFRDHSJ-UHFFFAOYSA-N 0 0 139.129 1.394 50 0 in-vitro ADAARN O=COCCCCCCCOC=O 45070151 169399128 /nfs/dbraw/zinc/39/91/28/169399128.db2.gz RDIKNDQYKWYAHJ-UHFFFAOYSA-N 0 0 188.223 1.283 50 0 ADAARN O=CNc1ccccc1Cl 399324 169399134 /nfs/dbraw/zinc/39/91/34/169399134.db2.gz DGRDTMLQUWBPSM-UHFFFAOYSA-N 0 0 155.584 1.908 50 0 ADAARN O=CO[C@H]1CCCCOCC1 45070503 169399140 /nfs/dbraw/zinc/39/91/40/169399140.db2.gz VGIURLROHVUTGT-QMMMGPOBSA-N 0 0 158.197 1.119 50 0 ADAARN O=COCC/C=C/CCCOC=O 43761639 169399156 /nfs/dbraw/zinc/39/91/56/169399156.db2.gz YDOGUKVBSGJNIN-OWOJBTEDSA-N 0 0 186.207 1.059 50 0 ADAARN O=CNc1ccc(Cl)cc1 409833 169399185 /nfs/dbraw/zinc/39/91/85/169399185.db2.gz 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UYWQUFXKFGHYNT-UHFFFAOYSA-N 0 0 136.150 1.360 50 0 endogenous,world ADAARN O=CNc1c(Cl)ncnc1Cl 2541698 169399627 /nfs/dbraw/zinc/39/96/27/169399627.db2.gz INAVTYBULIFSLK-UHFFFAOYSA-N 0 0 192.005 1.352 50 0 ADAARN O=COc1ccccc1 8294965 169399644 /nfs/dbraw/zinc/39/96/44/169399644.db2.gz GEOWCLRLLWTHDN-UHFFFAOYSA-N 0 0 122.123 1.222 50 0 ADAARN O=CNc1cc(F)cc(F)c1 399152 169399676 /nfs/dbraw/zinc/39/96/76/169399676.db2.gz ZYDUAODJWDWHKD-UHFFFAOYSA-N 0 0 157.119 1.533 50 0 in-vitro ADAARN O=COC1CCCCCC1 4896575 169399678 /nfs/dbraw/zinc/39/96/78/169399678.db2.gz KQPTVERBLKLHLD-UHFFFAOYSA-N 0 0 142.198 1.882 50 0 in-vitro ADAARN O=CSCc1ccco1 1850318 169399700 /nfs/dbraw/zinc/39/97/00/169399700.db2.gz GFAOAYJTEVHTLA-UHFFFAOYSA-N 0 0 142.179 1.703 50 0 endogenous,in-man ADAARN O=CO[C@H]1C[C@@H]2CC[C@H]1C2 3861388 169399737 /nfs/dbraw/zinc/39/97/37/169399737.db2.gz SGXIEZNAOCVSKO-CSMHCCOUSA-N 0 0 140.182 1.348 50 0 ADAARN O=COCCC[C@@H]1CCCCO1 45027772 169399774 /nfs/dbraw/zinc/39/97/74/169399774.db2.gz ZVQNOIPBMAPLFU-VIFPVBQESA-N 0 0 172.224 1.509 50 0 ADAARN O=CNc1ccccc1 13550498 169399859 /nfs/dbraw/zinc/39/98/59/169399859.db2.gz DYDNPESBYVVLBO-UHFFFAOYSA-N 0 0 121.139 1.255 50 0 in-vitro ADAARN O=CC1=CCC=C1 57211692 169401245 /nfs/dbraw/zinc/40/12/45/169401245.db2.gz DBJHWJZTHYMLBR-UHFFFAOYSA-N 0 0 93.105 1.218 50 0 ADAARN O=Cc1c[nH]c2ccccc12 87959 169402021 /nfs/dbraw/zinc/40/20/21/169402021.db2.gz OLNJUISKUQQNIM-UHFFFAOYSA-N 0 0 145.161 1.980 50 0 endogenous,in-man ADAARN O=Cc1c[nH]c2cc(O)ccc12 14455605 169402112 /nfs/dbraw/zinc/40/21/12/169402112.db2.gz FAFBOYSDWMRMLQ-UHFFFAOYSA-N 0 0 161.160 1.686 50 0 endogenous,in-man ADAARN O=Cc1cc(Br)c[nH]1 337448 169402161 /nfs/dbraw/zinc/40/21/61/169402161.db2.gz RFQYNGQAZZSGFM-UHFFFAOYSA-N 0 0 173.997 1.590 50 0 in-vitro ADAARN O=Cc1c(F)ccnc1Cl 79387263 169402313 /nfs/dbraw/zinc/40/23/13/169402313.db2.gz WBANSTMHNJBBMV-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 in-vitro ADAARN O=Cc1cc(-c2cccnc2)[nH]n1 50478815 169402351 /nfs/dbraw/zinc/40/23/51/169402351.db2.gz BLLKJUXFYPLTML-UHFFFAOYSA-N 0 0 173.175 1.284 50 0 in-vitro ADAARN O=Cc1c[nH]nc1C(F)(F)F 20357654 169402440 /nfs/dbraw/zinc/40/24/40/169402440.db2.gz SDTPLGPGUPPHCY-UHFFFAOYSA-N 0 0 164.086 1.241 50 0 ADAARN O=Cc1c[nH]c2cnccc12 14982168 169402461 /nfs/dbraw/zinc/40/24/61/169402461.db2.gz IAMJYHYPXUQXGI-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN O=Cc1c(Cl)cnc2c1OCCO2 66054438 169402494 /nfs/dbraw/zinc/40/24/94/169402494.db2.gz PSECYSWMKINNMW-UHFFFAOYSA-N 0 0 199.593 1.319 50 0 in-vitro ADAARN O=Cc1c(F)ccnc1F 79387262 169402571 /nfs/dbraw/zinc/40/25/71/169402571.db2.gz OCEBQLYVUCEZJC-UHFFFAOYSA-N 0 0 143.092 1.172 50 0 in-vitro ADAARN O=Cc1cc(Br)ccn1 26439005 169402641 /nfs/dbraw/zinc/40/26/41/169402641.db2.gz CKVQWOKUEZYWRQ-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 ADAARN O=Cc1c(Cl)[nH]ccc1=O 38534038 169402643 /nfs/dbraw/zinc/40/26/43/169402643.db2.gz MWYNHWODAXORNR-UHFFFAOYSA-N 0 0 157.556 1.253 50 0 ADAARN O=Cc1c(OC(F)F)ccnc1F 263624784 169402656 /nfs/dbraw/zinc/40/26/56/169402656.db2.gz UDPSCGNDMHUJPJ-UHFFFAOYSA-N 0 0 191.108 1.635 50 0 ADAARN O=Cc1cc(=O)c2ccccc2o1 38810281 169402807 /nfs/dbraw/zinc/40/28/07/169402807.db2.gz STIGNTJPMPNNCK-UHFFFAOYSA-N 0 0 174.155 1.606 50 0 ADAARN O=Cc1cc(C(F)F)[nH]n1 211815785 169402920 /nfs/dbraw/zinc/40/29/20/169402920.db2.gz SSASNWWZWLGETK-UHFFFAOYSA-N 0 0 146.096 1.160 50 0 ADAARN O=Cc1cc(F)cc(C=O)c1 14985592 169403103 /nfs/dbraw/zinc/40/31/03/169403103.db2.gz QCQALMWFLWVAHO-UHFFFAOYSA-N 0 0 152.124 1.451 50 0 ADAARN O=Cc1cc2c([nH]1)CCCC2 6678070 169403189 /nfs/dbraw/zinc/40/31/89/169403189.db2.gz OORNVNMZVOJKQR-UHFFFAOYSA-N 0 0 149.193 1.706 50 0 in-vitro ADAARN O=Cc1cc2c(cn1)OCCC2 96032020 169403351 /nfs/dbraw/zinc/40/33/51/169403351.db2.gz DSOLBHZRAGNEPO-UHFFFAOYSA-N 0 0 163.176 1.219 50 0 in-vitro ADAARN O=Cc1cc(F)nc(N2CCCC2)c1 39961266 169403752 /nfs/dbraw/zinc/40/37/52/169403752.db2.gz QRFXSOBPZHNTNH-UHFFFAOYSA-N 0 0 194.209 1.633 50 0 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1.144 50 0 in-vitro ADAARN O=Cc1nccn1CC(F)(F)F 57218554 169408218 /nfs/dbraw/zinc/40/82/18/169408218.db2.gz HDUFCQPRNLFRPA-UHFFFAOYSA-N 0 0 178.113 1.258 50 0 in-vitro ADAARN O=Cc1ncn2ccsc12 39062329 169408236 /nfs/dbraw/zinc/40/82/36/169408236.db2.gz NIHCWUFNKJFVBM-UHFFFAOYSA-N 0 0 152.178 1.208 50 0 ADAARN O=Cc1ncccc1Br 4208947 169408249 /nfs/dbraw/zinc/40/82/49/169408249.db2.gz DCOPXKMVVJNPSW-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN O=NN1CCc2ccccc21 3845161 169408503 /nfs/dbraw/zinc/40/85/03/169408503.db2.gz QVXPAHMYCSEIMA-UHFFFAOYSA-N 0 0 148.165 1.731 50 0 in-vitro ADAARN O=NN1CCCCCC1 25695604 169408671 /nfs/dbraw/zinc/40/86/71/169408671.db2.gz UZMVSVHUTOAPTD-UHFFFAOYSA-N 0 0 128.175 1.544 50 0 ADAARN O=Cc1scnc1C1CC1 98209890 169408780 /nfs/dbraw/zinc/40/87/80/169408780.db2.gz ONXKBYSEXNGIFC-UHFFFAOYSA-N 0 0 153.206 1.833 50 0 in-vitro ADAARN O=[N+]([O-])/C=C/c1ccoc1 63046846 169412656 /nfs/dbraw/zinc/41/26/56/169412656.db2.gz YMCXKFWNFUMXOD-HNQUOIGGSA-N 0 0 139.110 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QIGIQLYKEULMQQ-UHFFFAOYSA-N 0 0 168.583 1.510 50 0 ADAARN O=c1[nH]c2cccc(Cl)c2[nH]1 60138102 169416474 /nfs/dbraw/zinc/41/64/74/169416474.db2.gz IDGCFJLWZBBNNC-UHFFFAOYSA-N 0 0 168.583 1.510 50 0 in-vitro ADAARN O=c1[nH]c2cnccc2n1C1CC1 26894072 169416601 /nfs/dbraw/zinc/41/66/01/169416601.db2.gz JTPBTNNOXCHJDL-UHFFFAOYSA-N 0 0 175.191 1.060 50 0 in-vitro ADAARN O=c1[nH]cc(-c2ccc(F)cc2)[nH]1 38478063 169416646 /nfs/dbraw/zinc/41/66/46/169416646.db2.gz BQXQFSPPZOFLRU-UHFFFAOYSA-N 0 0 178.166 1.509 50 0 ADAARN O=c1[nH]c2c(c3c1CCCC3)CCC2 170621861 169416699 /nfs/dbraw/zinc/41/66/99/169416699.db2.gz BSWXIFIRKJLCJE-UHFFFAOYSA-N 0 0 189.258 1.742 50 0 ADAARN O=c1[nH]c2ccccc2cc1CO 3884541 169416744 /nfs/dbraw/zinc/41/67/44/169416744.db2.gz VHJYMYGHHCHEDA-UHFFFAOYSA-N 0 0 175.187 1.020 50 0 in-vitro ADAARN O=c1[nH]c2ccc(F)cc2o1 95192350 169416791 /nfs/dbraw/zinc/41/67/91/169416791.db2.gz XFHJMCQRLBZIDO-UHFFFAOYSA-N 0 0 153.112 1.260 50 0 in-vitro ADAARN O=c1[nH]c2cc(F)ccc2cc1CO 11727920 169416806 /nfs/dbraw/zinc/41/68/06/169416806.db2.gz QPEUMKYVFQOKDD-UHFFFAOYSA-N 0 0 193.177 1.160 50 0 ADAARN O=c1[nH]c2cc(F)c(F)cc2[nH]1 12505871 169416900 /nfs/dbraw/zinc/41/69/00/169416900.db2.gz FNIZLMLIRWCFRX-UHFFFAOYSA-N 0 0 170.118 1.134 50 0 ADAARN O=c1[nH]ccc2ccsc12 81731 169417060 /nfs/dbraw/zinc/41/70/60/169417060.db2.gz RIYCFWXOWRQFFK-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN O=c1[nH]cncc1-c1ccccc1 13410729 169417188 /nfs/dbraw/zinc/41/71/88/169417188.db2.gz ZRDUKPHQUPBKHQ-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN O=c1[nH]cccc1C1CC1 72231354 169417294 /nfs/dbraw/zinc/41/72/94/169417294.db2.gz AUNWUONIFCPUOD-UHFFFAOYSA-N 0 0 135.166 1.252 50 0 in-vitro ADAARN O=c1[nH]ccn1-c1cccc(Cl)c1 30952843 169417421 /nfs/dbraw/zinc/41/74/21/169417421.db2.gz JQTXWJHOZYNLQP-UHFFFAOYSA-N 0 0 194.621 1.819 50 0 ADAARN O=c1[nH]cnc2c1[nH]c1ccccc12 97867 169417497 /nfs/dbraw/zinc/41/74/97/169417497.db2.gz SQKANMIJNAMTAQ-UHFFFAOYSA-N 0 0 185.186 1.404 50 0 in-vitro ADAARN O=c1[nH]ccnc1-c1ccc(O)cc1 65742990 169417710 /nfs/dbraw/zinc/41/77/10/169417710.db2.gz KNKDJXWCPVPHPA-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 in-vitro ADAARN O=c1[nH]ccnc1-c1ccccc1 3650275 169417852 /nfs/dbraw/zinc/41/78/52/169417852.db2.gz SYPKOIOSVWYKHO-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN O=c1cc(Cl)nc2sccn12 97757565 169418510 /nfs/dbraw/zinc/41/85/10/169418510.db2.gz DTDIFMCSMLMWTQ-UHFFFAOYSA-N 0 0 186.623 1.409 50 0 ADAARN O=c1cc(Cl)c2ncccc2[nH]1 32221523 169418775 /nfs/dbraw/zinc/41/87/75/169418775.db2.gz GEROIKVOSVNCRS-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=c1cc2c(c[nH]1)CCCC2 39051999 169418936 /nfs/dbraw/zinc/41/89/36/169418936.db2.gz NAVNEMDRBCCOTJ-UHFFFAOYSA-N 0 0 149.193 1.254 50 0 ADAARN O=c1cc2c(n[nH]1)-c1ccccc1CC2 1383887 169419109 /nfs/dbraw/zinc/41/91/09/169419109.db2.gz DGSJGLOZIUGZSF-UHFFFAOYSA-N 0 0 198.225 1.536 50 0 in-vitro ADAARN O=c1ccccn1-c1ccccc1 330631 169419483 /nfs/dbraw/zinc/41/94/83/169419483.db2.gz HQWNTNFZAGSJAX-UHFFFAOYSA-N 0 0 171.199 1.838 50 0 in-vitro ADAARN O=c1ccc(C2CCC2)n[nH]1 66055242 169419560 /nfs/dbraw/zinc/41/95/60/169419560.db2.gz ZJJALKGGEULFCP-UHFFFAOYSA-N 0 0 150.181 1.037 50 0 in-vitro ADAARN O=c1ccc(Cl)c[nH]1 8698076 169419587 /nfs/dbraw/zinc/41/95/87/169419587.db2.gz SZFUWUOHDRMCKD-UHFFFAOYSA-N 0 0 129.546 1.028 50 0 in-vitro ADAARN O=c1ccc(Br)co1 38251317 169419634 /nfs/dbraw/zinc/41/96/34/169419634.db2.gz XBJVYSCRNVBXGA-UHFFFAOYSA-N 0 0 174.981 1.402 50 0 ADAARN O=c1cccc(Br)[nH]1 8698198 169419640 /nfs/dbraw/zinc/41/96/40/169419640.db2.gz VOMMPWVMVDGZEM-UHFFFAOYSA-N 0 0 173.997 1.137 50 0 in-vitro ADAARN O=c1ccc(C2CCCCC2)n[nH]1 37367470 169419690 /nfs/dbraw/zinc/41/96/90/169419690.db2.gz QVTIPAGWRRJACM-UHFFFAOYSA-N 0 0 178.235 1.818 50 0 in-vitro ADAARN O=c1ccc2c(o1)CCCC2 9679106 169419709 /nfs/dbraw/zinc/41/97/09/169419709.db2.gz TUCYOPUMAOACER-UHFFFAOYSA-N 0 0 150.177 1.519 50 0 ADAARN O=c1ccc2cccc(F)c2[nH]1 38537662 169419834 /nfs/dbraw/zinc/41/98/34/169419834.db2.gz OGPLOEMLZOLURH-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN O=c1ccc2cccc(O)c2o1 6094529 169419880 /nfs/dbraw/zinc/41/98/80/169419880.db2.gz DPTUTXWBBUARQB-UHFFFAOYSA-N 0 0 162.144 1.499 50 0 in-vitro ADAARN O=c1ccn(C2CC2)c(=S)[nH]1 47843671 169419884 /nfs/dbraw/zinc/41/98/84/169419884.db2.gz QKIYFQKKBDLZKC-UHFFFAOYSA-N 0 0 168.221 1.241 50 0 in-vitro ADAARN O=c1ccccn1-c1cccc(O)c1 238685910 169420012 /nfs/dbraw/zinc/42/00/12/169420012.db2.gz HYKICXXHPYBLHT-UHFFFAOYSA-N 0 0 187.198 1.543 50 0 ADAARN O=c1ccc(-c2ccccc2)n[nH]1 8581083 169420025 /nfs/dbraw/zinc/42/00/25/169420025.db2.gz IJUIPRDMWWBTTQ-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN O=c1cccc(C(F)(F)F)o1 196172639 169420062 /nfs/dbraw/zinc/42/00/62/169420062.db2.gz BOIQKXCSRGSEEC-UHFFFAOYSA-N 0 0 164.082 1.659 50 0 ADAARN O=c1ccc(OC(F)(F)F)c[nH]1 220699620 169420106 /nfs/dbraw/zinc/42/01/06/169420106.db2.gz ZCEMHHMTDMCTPA-UHFFFAOYSA-N 0 0 179.097 1.274 50 0 in-vitro ADAARN O=c1ccc2cc(O)ccc2o1 1757340 169420324 /nfs/dbraw/zinc/42/03/24/169420324.db2.gz CJIJXIFQYOPWTF-UHFFFAOYSA-N 0 0 162.144 1.499 50 0 biogenic,in-vitro ADAARN O=c1ccc2ccc(Cl)nc2[nH]1 39590656 169420371 /nfs/dbraw/zinc/42/03/71/169420371.db2.gz VOFMYNBQUTUEOS-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN O=c1ccc2ccccc2o1 74709 169420430 /nfs/dbraw/zinc/42/04/30/169420430.db2.gz ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 0 0 146.145 1.793 50 0 biogenic,world ADAARN O=c1ccn(C2CCCCC2)c(=O)[nH]1 402829 169420479 /nfs/dbraw/zinc/42/04/79/169420479.db2.gz SYRKUUKGYSRJPB-UHFFFAOYSA-N 0 0 194.234 1.042 50 0 ADAARN O=c1cnc2ccc(Cl)cc2[nH]1 16697501 169421270 /nfs/dbraw/zinc/42/12/70/169421270.db2.gz HIDXVGIAGDJBIN-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=c1cn[nH]c2ccc(Cl)cc12 32221349 169421278 /nfs/dbraw/zinc/42/12/78/169421278.db2.gz PVTBXYKGJHADSZ-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=c1cnc2cc(Cl)ccc2[nH]1 15020548 169421380 /nfs/dbraw/zinc/42/13/80/169421380.db2.gz SJAZZQLTKBYDHN-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN OC(c1cccnc1)c1cccnc1 37761637 169421872 /nfs/dbraw/zinc/42/18/72/169421872.db2.gz DCDJTQNGTXDZGK-UHFFFAOYSA-N 0 0 186.214 1.558 50 0 ADAARN OC1C2CC3CC(C2)CC1C3 1733114 169421943 /nfs/dbraw/zinc/42/19/43/169421943.db2.gz FOWDOWQYRZXQDP-UHFFFAOYSA-N 0 0 152.237 1.803 50 0 biogenic,in-vitro ADAARN OC1CC(OCc2ccccc2)C1 66351479 169422382 /nfs/dbraw/zinc/42/23/82/169422382.db2.gz ZGSDRBWWICYJBU-UHFFFAOYSA-N 0 0 178.231 1.727 50 0 in-vitro ADAARN OC1CCCCCC1 3860298 169422513 /nfs/dbraw/zinc/42/25/13/169422513.db2.gz QCRFMSUKWRQZEM-UHFFFAOYSA-N 0 0 114.188 1.702 50 0 in-vitro ADAARN O=C1CNc2ccccc2N1 16916053 169422536 /nfs/dbraw/zinc/42/25/36/169422536.db2.gz HYTIPJFUWHYQON-UHFFFAOYSA-N 0 0 148.165 1.700 50 0 in-vitro ADAARN OC1CCN(CC(F)(F)F)CC1 35230284 169422625 /nfs/dbraw/zinc/42/26/25/169422625.db2.gz YTMPTUHRRPDUAK-UHFFFAOYSA-N 0 0 183.173 1.005 50 0 in-vitro ADAARN OC1CCC(F)(F)CC1 31176421 169422717 /nfs/dbraw/zinc/42/27/17/169422717.db2.gz XTJZBCBHCPQASK-UHFFFAOYSA-N 0 0 136.141 1.557 50 0 in-vitro ADAARN OC1CCCCC1 1532765 169422916 /nfs/dbraw/zinc/42/29/16/169422916.db2.gz HPXRVTGHNJAIIH-UHFFFAOYSA-N 0 0 100.161 1.311 50 0 in-vivo,metabolite ADAARN OCC(F)(F)c1nccs1 97048981 169423242 /nfs/dbraw/zinc/42/32/42/169423242.db2.gz YINZJJKGXUXWNJ-UHFFFAOYSA-N 0 0 165.164 1.227 50 0 in-vitro ADAARN OCC(CO)c1ccc(Cl)cc1 34589671 169423252 /nfs/dbraw/zinc/42/32/52/169423252.db2.gz STQBRAGHMXFGHE-UHFFFAOYSA-N 0 0 186.638 1.408 50 0 ADAARN OCC(F)(F)[C@H](F)C(F)(F)F 2584303 169423314 /nfs/dbraw/zinc/42/33/14/169423314.db2.gz LVFXLZRISXUAIL-REOHCLBHSA-N 0 0 182.063 1.514 50 0 in-vitro ADAARN OCC(F)(Cl)Cl 5112814 169423340 /nfs/dbraw/zinc/42/33/40/169423340.db2.gz LJTFLXOWPJPVCJ-UHFFFAOYSA-N 0 0 132.949 1.080 50 0 ADAARN OC1C[C@H]2CC[C@@H](C1)C2 117329917 169423464 /nfs/dbraw/zinc/42/34/64/169423464.db2.gz HREZEXWGSYQUAI-DHBOJHSNSA-N 0 0 126.199 1.557 50 0 ADAARN OCC(F)(F)C(F)(F)Cl 91251933 169423476 /nfs/dbraw/zinc/42/34/76/169423476.db2.gz SSNVJNPCIZQFBV-UHFFFAOYSA-N 0 0 166.501 1.446 50 0 in-vitro ADAARN OCC(F)=C(F)F 34305518 169423528 /nfs/dbraw/zinc/42/35/28/169423528.db2.gz PRBCSYHVGZDFRJ-UHFFFAOYSA-N 0 0 112.050 1.056 50 0 ADAARN OC1COC(c2ccccc2)OC1 403119 169423530 /nfs/dbraw/zinc/42/35/30/169423530.db2.gz BWKDAAFSXYPQOS-UHFFFAOYSA-N 0 0 180.203 1.093 50 0 endogenous,in-man ADAARN OCC1C[C@H]2CC(O)C[C@@H](C1)C2 12410523 169423663 /nfs/dbraw/zinc/42/36/63/169423663.db2.gz LTHDKLTZLLXHMT-BQKDNTBBSA-N 0 0 170.252 1.166 50 0 ADAARN OCC1CC(F)(F)C1 38540894 169423675 /nfs/dbraw/zinc/42/36/75/169423675.db2.gz MDZKTVVUZBIKGI-UHFFFAOYSA-N 0 0 122.114 1.024 50 0 in-vitro ADAARN OCC1(c2ccncc2)CCOCC1 15782089 169423802 /nfs/dbraw/zinc/42/38/02/169423802.db2.gz PGZWIMJZEKOCEU-UHFFFAOYSA-N 0 0 193.246 1.122 50 0 ADAARN OCC1CC2(CC2)C1 167917065 169423810 /nfs/dbraw/zinc/42/38/10/169423810.db2.gz ULFUPWUFXXHRDF-UHFFFAOYSA-N 0 0 112.172 1.169 50 0 ADAARN OCC1CCCCC1 1680819 169423894 /nfs/dbraw/zinc/42/38/94/169423894.db2.gz VSSAZBXXNIABDN-UHFFFAOYSA-N 0 0 114.188 1.559 50 0 ADAARN OCC12CC3CC(C1)CC(CO)(C3)C2 85547 169423914 /nfs/dbraw/zinc/42/39/14/169423914.db2.gz RABVYVVNRHVXPJ-UHFFFAOYSA-N 0 0 196.290 1.558 50 0 in-vitro ADAARN OCC1CCCCCC1 5184936 169423938 /nfs/dbraw/zinc/42/39/38/169423938.db2.gz BMCQFFXPECPDPS-UHFFFAOYSA-N 0 0 128.215 1.949 50 0 in-vitro ADAARN OCC1(c2cccs2)CC1 84328742 169424169 /nfs/dbraw/zinc/42/41/69/169424169.db2.gz KSWQTBPYPKGUQB-UHFFFAOYSA-N 0 0 154.234 1.772 50 0 ADAARN OCC1(c2cccs2)CCOCC1 12370709 169424188 /nfs/dbraw/zinc/42/41/88/169424188.db2.gz JHVRUEHWCGLJPP-UHFFFAOYSA-N 0 0 198.287 1.789 50 0 in-vitro ADAARN OCC1(c2ccc(F)cc2)CC1 84330775 169424232 /nfs/dbraw/zinc/42/42/32/169424232.db2.gz QEEQBDJFEHBFFW-UHFFFAOYSA-N 0 0 166.195 1.850 50 0 ADAARN OCC1CCC(F)(F)CC1 39088420 169424400 /nfs/dbraw/zinc/42/44/00/169424400.db2.gz XJZNZSLOHZLFQP-UHFFFAOYSA-N 0 0 150.168 1.804 50 0 in-vitro ADAARN OCCCCCCCC[C@@H](O)CO 15022276 169424525 /nfs/dbraw/zinc/42/45/25/169424525.db2.gz RHINSRUDDXGHLV-SNVBAGLBSA-N 0 0 190.283 1.063 50 0 in-vitro ADAARN OCCC1(O)CCCCC1 507608 169424539 /nfs/dbraw/zinc/42/45/39/169424539.db2.gz YHSJEDVJYGRFHX-UHFFFAOYSA-N 0 0 144.214 1.064 50 0 ADAARN OCCCCOCc1ccccc1 2530756 169424541 /nfs/dbraw/zinc/42/45/41/169424541.db2.gz TYROJDFHUXSBHC-UHFFFAOYSA-N 0 0 180.247 1.976 50 0 in-vitro ADAARN OCCCC1(O)CCC=CCC1 43198621 169424630 /nfs/dbraw/zinc/42/46/30/169424630.db2.gz LOPYDRPRVOGGBC-UHFFFAOYSA-N 0 0 170.252 1.620 50 0 ADAARN OCCCCC1CC1 113593060 169424643 /nfs/dbraw/zinc/42/46/43/169424643.db2.gz ZBSZQTUXBJZOLE-UHFFFAOYSA-N 0 0 114.188 1.559 50 0 in-vitro ADAARN OCCCCCCCCCO 1686934 169424840 /nfs/dbraw/zinc/42/48/40/169424840.db2.gz ALVZNPYWJMLXKV-UHFFFAOYSA-N 0 0 160.257 1.702 50 0 ADAARN OCCCCO[C@@H]1CCCCO1 22066847 169425060 /nfs/dbraw/zinc/42/50/60/169425060.db2.gz MAASHSYTIKTSSQ-SECBINFHSA-N 0 0 174.240 1.302 50 0 in-vitro ADAARN OCCCCC(F)(F)F 2578959 169425107 /nfs/dbraw/zinc/42/51/07/169425107.db2.gz WNHMIKSCDKSJDI-UHFFFAOYSA-N 0 0 142.120 1.711 50 0 ADAARN OCCCC(F)=C(F)F 2530956 169425138 /nfs/dbraw/zinc/42/51/38/169425138.db2.gz FQJKNDRBOYATRC-UHFFFAOYSA-N 0 0 140.104 1.837 50 0 in-vitro ADAARN OCCCC(F)(F)F 4290166 169425154 /nfs/dbraw/zinc/42/51/54/169425154.db2.gz VKRFUGHXKNNIJO-UHFFFAOYSA-N 0 0 128.093 1.321 50 0 in-vitro ADAARN OCCCCN1CCc2ccccc21 35649785 169425192 /nfs/dbraw/zinc/42/51/92/169425192.db2.gz SJOSRHKMRSJUMG-UHFFFAOYSA-N 0 0 191.274 1.822 50 0 ADAARN OCCCN1CCc2ccccc21 19785903 169425999 /nfs/dbraw/zinc/42/59/99/169425999.db2.gz QACVRSGHYPHODM-UHFFFAOYSA-N 0 0 177.247 1.432 50 0 ADAARN OCCCc1cccc(F)c1 34411469 169426849 /nfs/dbraw/zinc/42/68/49/169426849.db2.gz VXWCHEGRBQAVQL-UHFFFAOYSA-N 0 0 154.184 1.751 50 0 in-vitro ADAARN OCCCc1cccc(CCCO)c1 44382367 169427216 /nfs/dbraw/zinc/42/72/16/169427216.db2.gz OTILCBBQTIFAGJ-UHFFFAOYSA-N 0 0 194.274 1.536 50 0 in-vitro ADAARN OCCCc1ccco1 1769326 169427289 /nfs/dbraw/zinc/42/72/89/169427289.db2.gz RDXPZEOZOFBBAJ-UHFFFAOYSA-N 0 0 126.155 1.205 50 0 in-vitro ADAARN OCCNc1cccc(F)c1 20051177 169428663 /nfs/dbraw/zinc/42/86/63/169428663.db2.gz OVOPVIJWLGPOOU-UHFFFAOYSA-N 0 0 155.172 1.230 50 0 in-vitro ADAARN OCCNc1cccc(Cl)n1 42783862 169428680 /nfs/dbraw/zinc/42/86/80/169428680.db2.gz GAHYKLZKLZJHCP-UHFFFAOYSA-N 0 0 172.615 1.139 50 0 ADAARN OCCOc1c(F)ccc(F)c1F 2504679 169429021 /nfs/dbraw/zinc/42/90/21/169429021.db2.gz KMYSVQOMALEHHV-UHFFFAOYSA-N 0 0 192.136 1.475 50 0 in-vitro ADAARN OCCOc1ccccc1Cl 2560459 169429072 /nfs/dbraw/zinc/42/90/72/169429072.db2.gz FDQGMCQSIVZGHW-UHFFFAOYSA-N 0 0 172.611 1.711 50 0 ADAARN OCCOc1ccnc(Cl)c1 82605437 169429113 /nfs/dbraw/zinc/42/91/13/169429113.db2.gz ONKFFKIOIBVFMH-UHFFFAOYSA-N 0 0 173.599 1.106 50 0 in-vitro ADAARN OCCNc1ncc(Cl)cc1F 65337535 169429159 /nfs/dbraw/zinc/42/91/59/169429159.db2.gz VEFGPFBKFFVDEQ-UHFFFAOYSA-N 0 0 190.605 1.278 50 0 in-vitro ADAARN OCCNc1cnc2ccccc2n1 3134436 169429160 /nfs/dbraw/zinc/42/91/60/169429160.db2.gz GDFXHUACYALWTH-UHFFFAOYSA-N 0 0 189.218 1.034 50 0 ADAARN OCCOc1ccc(Cl)cc1 1586425 169429220 /nfs/dbraw/zinc/42/92/20/169429220.db2.gz GEGSSUSEWOHAFE-UHFFFAOYSA-N 0 0 172.611 1.711 50 0 in-vivo ADAARN OCCOc1cnc2ccccc2n1 4108470 169429223 /nfs/dbraw/zinc/42/92/23/169429223.db2.gz QUNJZUJVAAKIHI-UHFFFAOYSA-N 0 0 190.202 1.001 50 0 ADAARN OCCNc1ccccc1 4806325 169429232 /nfs/dbraw/zinc/42/92/32/169429232.db2.gz MWGATWIBSKHFMR-UHFFFAOYSA-N 0 0 137.182 1.091 50 0 ADAARN OCCc1c(F)cccc1F 39088777 169429330 /nfs/dbraw/zinc/42/93/30/169429330.db2.gz QMJHNMSIIGRNOP-UHFFFAOYSA-N 0 0 158.147 1.500 50 0 in-vitro ADAARN OCCc1c[nH]c2ccccc12 3252 169429552 /nfs/dbraw/zinc/42/95/52/169429552.db2.gz MBBOMCVGYCRMEA-UHFFFAOYSA-N 0 0 161.204 1.703 50 0 endogenous,in-man ADAARN OCC[C@H](CO)c1ccccc1 39258959 169429577 /nfs/dbraw/zinc/42/95/77/169429577.db2.gz BVDKYMGISZDCIY-SNVBAGLBSA-N 0 0 166.220 1.145 50 0 ADAARN OCC[C@H]1COc2ccccc2O1 6117406 169429845 /nfs/dbraw/zinc/42/98/45/169429845.db2.gz VRCHCDXHBXLNKZ-QMMMGPOBSA-N 0 0 180.203 1.209 50 0 in-vitro ADAARN OCC[C@H]1CCCCC12OCCO2 34588642 169430152 /nfs/dbraw/zinc/43/01/52/169430152.db2.gz RQUYFWFESBKKAW-SECBINFHSA-N 0 0 186.251 1.302 50 0 in-vitro ADAARN OCCc1cnn(-c2ccccc2)c1 39287016 169430258 /nfs/dbraw/zinc/43/02/58/169430258.db2.gz OWHAQLFAIXBDNT-UHFFFAOYSA-N 0 0 188.230 1.407 50 0 in-vitro ADAARN OCCc1nc2ccccc2s1 4206471 169430292 /nfs/dbraw/zinc/43/02/92/169430292.db2.gz LRMUYWUZEQHQLA-UHFFFAOYSA-N 0 0 179.244 1.831 50 0 in-vitro ADAARN OCCc1cccs1 391955 169430414 /nfs/dbraw/zinc/43/04/14/169430414.db2.gz VMJOFTHFJMLIKL-UHFFFAOYSA-N 0 0 128.196 1.283 50 0 in-vitro ADAARN OCCc1ccccc1Cl 406965 169430476 /nfs/dbraw/zinc/43/04/76/169430476.db2.gz IWNHTCBFRSCBQK-UHFFFAOYSA-N 0 0 156.612 1.875 50 0 in-vitro ADAARN OCCn1c(Cl)nc2ccccc21 808296 169430678 /nfs/dbraw/zinc/43/06/78/169430678.db2.gz XHXRGDWCSOGFTK-UHFFFAOYSA-N 0 0 196.637 1.682 50 0 in-vitro ADAARN OCCc1ccc(Cl)nc1 67176091 169430698 /nfs/dbraw/zinc/43/06/98/169430698.db2.gz GRVARUXBHWDCML-UHFFFAOYSA-N 0 0 157.600 1.270 50 0 in-vitro ADAARN OCCc1ccc(F)c(F)c1 4255270 169430753 /nfs/dbraw/zinc/43/07/53/169430753.db2.gz LQIZHIYYOQHWNF-UHFFFAOYSA-N 0 0 158.147 1.500 50 0 in-vitro ADAARN OCCc1csc(-n2cccc2)n1 98212167 169430758 /nfs/dbraw/zinc/43/07/58/169430758.db2.gz LWQJUEUOWSLPLF-UHFFFAOYSA-N 0 0 194.259 1.469 50 0 ADAARN OCCn1ccc2c(Cl)ncnc21 36448550 169430786 /nfs/dbraw/zinc/43/07/86/169430786.db2.gz JLUACDFRYAAZBB-UHFFFAOYSA-N 0 0 197.625 1.077 50 0 ADAARN OCCc1ccc(Cl)cc1 160799 169430962 /nfs/dbraw/zinc/43/09/62/169430962.db2.gz HZFRKZWBVUJYDA-UHFFFAOYSA-N 0 0 156.612 1.875 50 0 in-vitro ADAARN OCCc1cccc(Cl)c1 4261835 169431023 /nfs/dbraw/zinc/43/10/23/169431023.db2.gz NDWAVJKRSASRPH-UHFFFAOYSA-N 0 0 156.612 1.875 50 0 in-vitro ADAARN OCCc1ccnc2ccccc12 62718501 169431078 /nfs/dbraw/zinc/43/10/78/169431078.db2.gz GURVLXOUOWEPHS-UHFFFAOYSA-N 0 0 173.215 1.770 50 0 in-vitro ADAARN OC[C@@H](O)c1ccc2ccccc2c1 403246 169431188 /nfs/dbraw/zinc/43/11/88/169431188.db2.gz QFNOPZNUHSDHKZ-GFCCVEGCSA-N 0 0 188.226 1.866 50 0 ADAARN OC[C@@H]1CC(c2ccc(F)cc2)=NO1 34929332 169431218 /nfs/dbraw/zinc/43/12/18/169431218.db2.gz YPJOMXMBEWPWLL-VIFPVBQESA-N 0 0 195.193 1.311 50 0 ADAARN OC[C@@H]1CC(F)(F)C1(F)F 3886878 169431329 /nfs/dbraw/zinc/43/13/29/169431329.db2.gz DIXNZPIYNXRZEQ-VKHMYHEASA-N 0 0 158.094 1.269 50 0 ADAARN OC[C@@H]1CCC1(F)F 95743401 169431331 /nfs/dbraw/zinc/43/13/31/169431331.db2.gz YTWXKQWZHLTWCX-BYPYZUCNSA-N 0 0 122.114 1.024 50 0 in-vitro ADAARN OC[C@@H]1CCCC(F)(F)C1 108282000 169431404 /nfs/dbraw/zinc/43/14/04/169431404.db2.gz BVOAPBKICTZRNM-ZCFIWIBFSA-N 0 0 150.168 1.804 50 0 in-vitro ADAARN OC[C@@H](O)c1ccccc1Cl 403281 169431604 /nfs/dbraw/zinc/43/16/04/169431604.db2.gz YGOPULMDEZVJGI-MRVPVSSYSA-N 0 0 172.611 1.366 50 0 in-vitro ADAARN OC[C@@H](O)CSc1ccccc1 396253 169431806 /nfs/dbraw/zinc/43/18/06/169431806.db2.gz ANJROQCDRGDKMV-MRVPVSSYSA-N 0 0 184.260 1.132 50 0 ADAARN OC[C@@H]1C2CCC(CC2)[C@H]1CO 390864 169431983 /nfs/dbraw/zinc/43/19/83/169431983.db2.gz CPIZOXNOIVZVGA-YDYPAMBWSA-N 0 0 170.252 1.023 50 0 ADAARN OC[C@@H]1CC1(Cl)Cl 1066773 169431992 /nfs/dbraw/zinc/43/19/92/169431992.db2.gz KRHRPJKHUHTSDK-VKHMYHEASA-N 0 0 140.997 1.173 50 0 in-vitro ADAARN OC[C@@H]1CCC2(CCCC2)O1 196127771 169432027 /nfs/dbraw/zinc/43/20/27/169432027.db2.gz BZLNWPNHFDYHJX-QMMMGPOBSA-N 0 0 156.225 1.471 50 0 ADAARN OC[C@@H]1CCCCCC[C@H]1O 34303160 169432050 /nfs/dbraw/zinc/43/20/50/169432050.db2.gz FIIMYZAPDBDGHR-DTWKUNHWSA-N 0 0 158.241 1.310 50 0 ADAARN OC[C@@H]1CCN(c2ccccc2)C1 11892747 169432275 /nfs/dbraw/zinc/43/22/75/169432275.db2.gz GJFYMULJMJYQAD-SNVBAGLBSA-N 0 0 177.247 1.505 50 0 in-vitro ADAARN OC[C@@H]1CCO[C@@H]1c1ccccc1 86251648 169432418 /nfs/dbraw/zinc/43/24/18/169432418.db2.gz KZNWVYVXVUJXCU-WDEREUQCSA-N 0 0 178.231 1.757 50 0 in-vitro ADAARN OC[C@@H]1CCO[C@H]1c1ccccc1 86251649 169432936 /nfs/dbraw/zinc/43/29/36/169432936.db2.gz KZNWVYVXVUJXCU-QWRGUYRKSA-N 0 0 178.231 1.757 50 0 in-vitro ADAARN OC[C@@H]1CCc2ccccc2O1 4287723 169432947 /nfs/dbraw/zinc/43/29/47/169432947.db2.gz KDLVSGWUKFJFTL-VIFPVBQESA-N 0 0 164.204 1.373 50 0 in-vitro ADAARN OC[C@@H]1Cc2ccccc2N1 403416 169433014 /nfs/dbraw/zinc/43/30/14/169433014.db2.gz GRPOFAKYHPAXNP-QMMMGPOBSA-N 0 0 149.193 1.016 50 0 in-vitro ADAARN OC[C@@H]1O[C@@H]1c1ccccc1 4529391 169433285 /nfs/dbraw/zinc/43/32/85/169433285.db2.gz PVALSANGMFRTQM-DTWKUNHWSA-N 0 0 150.177 1.119 50 0 ADAARN OC[C@@H]1C[C@H]2C=C[C@@H]1C2 3096227 169433973 /nfs/dbraw/zinc/43/39/73/169433973.db2.gz LUMNWCHHXDUKFI-RNJXMRFFSA-N 0 0 124.183 1.191 50 0 ADAARN OC[C@H](O)c1ccc2ccccc2c1 403247 169434265 /nfs/dbraw/zinc/43/42/65/169434265.db2.gz QFNOPZNUHSDHKZ-LBPRGKRZSA-N 0 0 188.226 1.866 50 0 in-vitro ADAARN OC[C@@]1(O)CCCc2ccccc21 38220599 169434301 /nfs/dbraw/zinc/43/43/01/169434301.db2.gz CHIGLGUJZNKGLN-NSHDSACASA-N 0 0 178.231 1.203 50 0 ADAARN OC[C@@]12CC=CC[C@]1(CO)CCC2 43761782 169434360 /nfs/dbraw/zinc/43/43/60/169434360.db2.gz VDIPFSUVRHQXKR-PHIMTYICSA-N 0 0 182.263 1.478 50 0 ADAARN OC[C@H]1C=CCCC1 37625729 169434560 /nfs/dbraw/zinc/43/45/60/169434560.db2.gz TZTRNALMVOGNSM-ZETCQYMHSA-N 0 0 112.172 1.335 50 0 ADAARN OC[C@@]12CC=CC[C@]1(CO)CCCC2 34195570 169434656 /nfs/dbraw/zinc/43/46/56/169434656.db2.gz JHWRQMMJOMOURG-TXEJJXNPSA-N 0 0 196.290 1.868 50 0 ADAARN OC[C@H]1CCCC1(F)F 108280707 169434772 /nfs/dbraw/zinc/43/47/72/169434772.db2.gz RUAMLEDOUZLLGY-RXMQYKEDSA-N 0 0 136.141 1.414 50 0 ADAARN OC[C@H]1CC1(Cl)Cl 1066774 169434779 /nfs/dbraw/zinc/43/47/79/169434779.db2.gz KRHRPJKHUHTSDK-GSVOUGTGSA-N 0 0 140.997 1.173 50 0 in-vitro ADAARN OC[C@H]1CCCN(c2nccs2)C1 40418579 169435568 /nfs/dbraw/zinc/43/55/68/169435568.db2.gz ODYQKFJHEOVILX-QMMMGPOBSA-N 0 0 198.291 1.352 50 0 ADAARN OC[C@H]1CCCCC[C@H]1CO 43761906 169435791 /nfs/dbraw/zinc/43/57/91/169435791.db2.gz MURSOCNFPSTUMN-DTORHVGOSA-N 0 0 158.241 1.168 50 0 ADAARN OC[C@H]1C[C@@H](CO)c2ccccc21 34309926 169436255 /nfs/dbraw/zinc/43/62/55/169436255.db2.gz HSHWTIUNVUWPRE-DTORHVGOSA-N 0 0 178.231 1.242 50 0 ADAARN OC[C@H]1Cc2cccc(Cl)c2O1 95093095 169436915 /nfs/dbraw/zinc/43/69/15/169436915.db2.gz HDILUVUJBIHXQV-SSDOTTSWSA-N 0 0 184.622 1.636 50 0 in-vitro ADAARN OC[C@H]1C[C@@H]2C=C[C@H]1C2 2237157 169437000 /nfs/dbraw/zinc/43/70/00/169437000.db2.gz LUMNWCHHXDUKFI-GJMOJQLCSA-N 0 0 124.183 1.191 50 0 ADAARN OCc1cc(Cl)c2c(c1)OCO2 4206585 169437176 /nfs/dbraw/zinc/43/71/76/169437176.db2.gz FSWCGDRZCGPHEH-UHFFFAOYSA-N 0 0 186.594 1.561 50 0 in-vitro ADAARN OCc1cc(-c2ccsc2)n[nH]1 306719650 169437203 /nfs/dbraw/zinc/43/72/03/169437203.db2.gz LNLPALKIRQRXME-UHFFFAOYSA-N 0 0 180.232 1.631 50 0 ADAARN OCc1cc(-c2ccc(F)cc2)no1 34928902 169437223 /nfs/dbraw/zinc/43/72/23/169437223.db2.gz AXHZYGAOISWOLE-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN OCc1cc(F)cc(F)c1 164758 169437307 /nfs/dbraw/zinc/43/73/07/169437307.db2.gz LOGIHEKXJKHXEC-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vitro ADAARN OCc1cc(-c2ccccc2)on1 1394131 169437430 /nfs/dbraw/zinc/43/74/30/169437430.db2.gz BPAFLGGUEBMWRN-UHFFFAOYSA-N 0 0 175.187 1.834 50 0 in-vitro ADAARN OCc1cc(C(F)(F)F)ccn1 21985786 169437439 /nfs/dbraw/zinc/43/74/39/169437439.db2.gz YVAZEWPUHFIBPP-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 ADAARN OCc1c(Cl)nc2sccn12 1575331 169437449 /nfs/dbraw/zinc/43/74/49/169437449.db2.gz PWHRIJYPBNUZLZ-UHFFFAOYSA-N 0 0 188.639 1.542 50 0 in-vitro ADAARN OCc1cc(F)c(O)c(F)c1 39088842 169437451 /nfs/dbraw/zinc/43/74/51/169437451.db2.gz GKBXKARGOXJKOD-UHFFFAOYSA-N 0 0 160.119 1.163 50 0 in-vitro ADAARN OCc1c(F)c(F)cc(F)c1F 2569264 169437466 /nfs/dbraw/zinc/43/74/66/169437466.db2.gz AGWVQASYTKCTCC-UHFFFAOYSA-N 0 0 180.100 1.735 50 0 in-vitro ADAARN OC[C@](F)(Cl)C(F)(F)Cl 169795594 169437510 /nfs/dbraw/zinc/43/75/10/169437510.db2.gz WRAJEYBYIMWBGJ-UWTATZPHSA-N 0 0 182.956 1.715 50 0 ADAARN OCc1cc(-c2cccc(F)c2)no1 38540384 169437511 /nfs/dbraw/zinc/43/75/11/169437511.db2.gz GNYHKYFJIXIGKN-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN OCc1cc(-c2ccc(F)cc2)n[nH]1 36156719 169437513 /nfs/dbraw/zinc/43/75/13/169437513.db2.gz GQNBRTFSCVVDMY-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 ADAARN OCc1c[nH]c2ncccc12 24730238 169437515 /nfs/dbraw/zinc/43/75/15/169437515.db2.gz VWPSBHFXPGWHDI-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OC[C@H]1[C@H]2CCC=CCC[C@@H]12 258834074 169437603 /nfs/dbraw/zinc/43/76/03/169437603.db2.gz NXQRWDARQUYASW-ILWJIGKKSA-N 0 0 152.237 1.971 50 0 ADAARN OCc1c(Cl)ncnc1Cl 79062176 169437733 /nfs/dbraw/zinc/43/77/33/169437733.db2.gz OXXRISGDUFMBMW-UHFFFAOYSA-N 0 0 179.006 1.276 50 0 in-vitro ADAARN OCc1cc2c(s1)CCC2 12336482 169437758 /nfs/dbraw/zinc/43/77/58/169437758.db2.gz MOARKVWJFPIWFD-UHFFFAOYSA-N 0 0 154.234 1.729 50 0 ADAARN OCc1cc(F)c(F)c(F)c1F 403446 169437761 /nfs/dbraw/zinc/43/77/61/169437761.db2.gz HLUZGUMMQYQHKJ-UHFFFAOYSA-N 0 0 180.100 1.735 50 0 in-vitro ADAARN OCc1cc(-c2cccnc2)no1 492670 169437863 /nfs/dbraw/zinc/43/78/63/169437863.db2.gz IFDPKNFCQCFRGA-UHFFFAOYSA-N 0 0 176.175 1.229 50 0 ADAARN OCc1cc(-c2cccs2)no1 4343498 169437895 /nfs/dbraw/zinc/43/78/95/169437895.db2.gz UZWYJIMDOKHCEG-UHFFFAOYSA-N 0 0 181.216 1.895 50 0 ADAARN OC[C@]12CC=CC[C@]1(CO)CC2 45027639 169437940 /nfs/dbraw/zinc/43/79/40/169437940.db2.gz FTHWXPVRFHVDMX-NXEZZACHSA-N 0 0 168.236 1.088 50 0 ADAARN OCc1cc2ncccc2o1 35270593 169438293 /nfs/dbraw/zinc/43/82/93/169438293.db2.gz OIMBQDHQXBDNFX-UHFFFAOYSA-N 0 0 149.149 1.320 50 0 in-vitro ADAARN OCc1ccc(-n2ccnc2)cc1 158891 169438321 /nfs/dbraw/zinc/43/83/21/169438321.db2.gz SRQXVPAXMMIUFH-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN OCc1ccc(N2CCCC2)cc1 4271703 169438323 /nfs/dbraw/zinc/43/83/23/169438323.db2.gz URPRBAHGHXSPKI-UHFFFAOYSA-N 0 0 177.247 1.779 50 0 in-vitro ADAARN OCc1cc2cccnc2[nH]1 83250875 169438359 /nfs/dbraw/zinc/43/83/59/169438359.db2.gz XNNPFSSPGFCLLA-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1cc2nc(Cl)ccc2o1 72284020 169438363 /nfs/dbraw/zinc/43/83/63/169438363.db2.gz KEGRTUBZRMQESQ-UHFFFAOYSA-N 0 0 183.594 1.974 50 0 ADAARN OCc1ccc(F)s1 67802941 169438401 /nfs/dbraw/zinc/43/84/01/169438401.db2.gz ANQLQOQLYYSYQP-UHFFFAOYSA-N 0 0 132.159 1.380 50 0 in-vitro ADAARN OCc1ccc(F)c(Cl)c1 2382237 169438412 /nfs/dbraw/zinc/43/84/12/169438412.db2.gz KRQHBUXUXOPOON-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 in-vitro ADAARN OCc1ccc2c(c1)OCCCO2 4271796 169438415 /nfs/dbraw/zinc/43/84/15/169438415.db2.gz FREFWPXUSXRBLF-UHFFFAOYSA-N 0 0 180.203 1.340 50 0 in-vitro ADAARN OCc1ccc2ncnc(Cl)c2c1 90727986 169438464 /nfs/dbraw/zinc/43/84/64/169438464.db2.gz CHZDSSMEEPYADX-UHFFFAOYSA-N 0 0 194.621 1.776 50 0 ADAARN OCc1ccc(-n2cccn2)c(F)c1 26516462 169438466 /nfs/dbraw/zinc/43/84/66/169438466.db2.gz KITWETCNVFBIGW-UHFFFAOYSA-N 0 0 192.193 1.504 50 0 ADAARN OCc1ccc(OC(F)(F)F)cn1 141098058 169438473 /nfs/dbraw/zinc/43/84/73/169438473.db2.gz OALSPSYYLWXNHE-UHFFFAOYSA-N 0 0 193.124 1.473 50 0 in-vitro ADAARN OCc1cc2ncccc2[nH]1 95630926 169438593 /nfs/dbraw/zinc/43/85/93/169438593.db2.gz NASWAERXWIHATE-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1ccc2[nH]ccc2c1 2577865 169438626 /nfs/dbraw/zinc/43/86/26/169438626.db2.gz ZSHFWQNPJMUBQU-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 in-vitro ADAARN OCc1ccc(OC(F)(F)F)nc1 77039669 169438664 /nfs/dbraw/zinc/43/86/64/169438664.db2.gz SSCKSSXOCYZTDK-UHFFFAOYSA-N 0 0 193.124 1.473 50 0 ADAARN OCc1ccc(Br)o1 8727831 169438685 /nfs/dbraw/zinc/43/86/85/169438685.db2.gz CFLMVPYEVZXIED-UHFFFAOYSA-N 0 0 176.997 1.534 50 0 in-vitro ADAARN OCc1ccc(O)cc1F 75844586 169438716 /nfs/dbraw/zinc/43/87/16/169438716.db2.gz IXBHZARBEOBOTB-UHFFFAOYSA-N 0 0 142.129 1.024 50 0 ADAARN OCc1cc2ccncc2s1 45206004 169438735 /nfs/dbraw/zinc/43/87/35/169438735.db2.gz TWZNEKSPIZTKCX-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 ADAARN OCc1ccc(Br)nc1 14989372 169438788 /nfs/dbraw/zinc/43/87/88/169438788.db2.gz QPPDKOIDAYZUHN-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN OCc1cccc(F)c1F 409277 169438806 /nfs/dbraw/zinc/43/88/06/169438806.db2.gz JSFGDUIJQWWBGY-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vivo ADAARN OCc1ccc(F)c(F)c1F 2575077 169438837 /nfs/dbraw/zinc/43/88/37/169438837.db2.gz LOZFHOHUIYBNCJ-UHFFFAOYSA-N 0 0 162.110 1.596 50 0 in-vitro ADAARN OCc1ccc(-c2cncnc2)cc1 4271670 169438852 /nfs/dbraw/zinc/43/88/52/169438852.db2.gz QPOIDCHBWLGFGU-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 in-vitro ADAARN OCc1cc2ccccc2cn1 19801331 169438881 /nfs/dbraw/zinc/43/88/81/169438881.db2.gz CMGQQHGOFWZGJH-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN OCc1ccc2occc2c1 158635 169438910 /nfs/dbraw/zinc/43/89/10/169438910.db2.gz XSLXZYDPOMAXTM-UHFFFAOYSA-N 0 0 148.161 1.925 50 0 in-vitro ADAARN OCc1ccc(Cl)c(F)c1 2512523 169438926 /nfs/dbraw/zinc/43/89/26/169438926.db2.gz JEAFLVNESBTMPU-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 in-vitro ADAARN OCc1ccc(Cl)cc1 157482 169438943 /nfs/dbraw/zinc/43/89/43/169438943.db2.gz PTHGDVCPCZKZKR-UHFFFAOYSA-N 0 0 142.585 1.832 50 0 in-vitro ADAARN OCc1ccc2snnc2c1 71624455 169439029 /nfs/dbraw/zinc/43/90/29/169439029.db2.gz VCEGXPUFHUAMCE-UHFFFAOYSA-N 0 0 166.205 1.184 50 0 ADAARN OCc1cccc(F)c1 388395 169439046 /nfs/dbraw/zinc/43/90/46/169439046.db2.gz QDHRSLFSDGCJFX-UHFFFAOYSA-N 0 0 126.130 1.318 50 0 in-vitro ADAARN OCc1ccc2ncccc2c1 1436222 169439063 /nfs/dbraw/zinc/43/90/63/169439063.db2.gz YQEJIIUSNDZIGO-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN OCc1ccnn1-c1ccccc1 44198671 169439155 /nfs/dbraw/zinc/43/91/55/169439155.db2.gz RUSLHNXCXDODKU-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN OCc1ccnc2[nH]ccc12 14986036 169439165 /nfs/dbraw/zinc/43/91/65/169439165.db2.gz ZMFRPQLVYGJDTN-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1cnc2[nH]ccc2c1Cl 14401146 169439172 /nfs/dbraw/zinc/43/91/72/169439172.db2.gz XRAYGQBBYROBPT-UHFFFAOYSA-N 0 0 182.610 1.709 50 0 in-vitro ADAARN OCc1cncn1C1CCCCC1 16577377 169439207 /nfs/dbraw/zinc/43/92/07/169439207.db2.gz WLUAESWSQMVJSC-UHFFFAOYSA-N 0 0 180.251 1.881 50 0 in-vitro ADAARN OCc1cccnc1C(F)(F)F 35570016 169439216 /nfs/dbraw/zinc/43/92/16/169439216.db2.gz BQDXBKVSCIWSIJ-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN OCc1ccn(-c2ccccc2F)n1 84179378 169439232 /nfs/dbraw/zinc/43/92/32/169439232.db2.gz FZOOJFYRSITVFT-UHFFFAOYSA-N 0 0 192.193 1.504 50 0 in-vitro ADAARN OCc1cnc(-c2ccccc2)nc1 12370783 169439266 /nfs/dbraw/zinc/43/92/66/169439266.db2.gz DJEBODXMCJKLPH-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 in-vitro ADAARN OCc1ccnc(Cl)c1Cl 43828051 169439274 /nfs/dbraw/zinc/43/92/74/169439274.db2.gz YGXNHZDMSWZUTO-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN OCc1cccc2cccnc12 2568907 169439332 /nfs/dbraw/zinc/43/93/32/169439332.db2.gz BGLZVNYGUGILJU-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN OCc1cnc(Cl)s1 3884227 169439405 /nfs/dbraw/zinc/43/94/05/169439405.db2.gz PEOOQVDIOJQJHW-UHFFFAOYSA-N 0 0 149.602 1.289 50 0 in-vitro ADAARN OCc1cnc2ccccc2n1 487065 169439500 /nfs/dbraw/zinc/43/95/00/169439500.db2.gz PZLGAOXMPNXQBW-UHFFFAOYSA-N 0 0 160.176 1.122 50 0 in-vitro ADAARN OCc1c[nH]nc1-c1cccs1 14988108 169439625 /nfs/dbraw/zinc/43/96/25/169439625.db2.gz FTMOMXZFKPMKAI-UHFFFAOYSA-N 0 0 180.232 1.631 50 0 ADAARN OCc1cccc2ccoc12 85224432 169439687 /nfs/dbraw/zinc/43/96/87/169439687.db2.gz CROYZLIPNLVAHM-UHFFFAOYSA-N 0 0 148.161 1.925 50 0 ADAARN OCc1cnccc1C(F)(F)F 35570018 169439710 /nfs/dbraw/zinc/43/97/10/169439710.db2.gz WQRWBLLHQHAGBM-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN OCc1c[nH]c(-c2ccccc2F)n1 34061162 169439735 /nfs/dbraw/zinc/43/97/35/169439735.db2.gz MIJZSYGWJLLISN-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 ADAARN OCc1cnc(C2CC2)s1 62201401 169439848 /nfs/dbraw/zinc/43/98/48/169439848.db2.gz PRWLWJHRNASHSJ-UHFFFAOYSA-N 0 0 155.222 1.513 50 0 ADAARN OCc1cnc2cccnc2c1 66054313 169439894 /nfs/dbraw/zinc/43/98/94/169439894.db2.gz FONKMHAKOWUIOL-UHFFFAOYSA-N 0 0 160.176 1.122 50 0 in-vitro ADAARN OCc1cnc(Cl)cc1Cl 2599086 169439931 /nfs/dbraw/zinc/43/99/31/169439931.db2.gz VDXWCRIARMBDOX-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN OCc1ccccc1N1CCCC1 12370293 169439933 /nfs/dbraw/zinc/43/99/33/169439933.db2.gz QXIYEQQTAPJDBX-UHFFFAOYSA-N 0 0 177.247 1.779 50 0 in-vitro ADAARN OCc1cnc(Cl)c(Cl)c1 2567286 169439999 /nfs/dbraw/zinc/43/99/99/169439999.db2.gz ZOFUUOULXZPZHP-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN OCc1ncccc1Cl 38948756 169440100 /nfs/dbraw/zinc/44/01/00/169440100.db2.gz VCJIRTWLMWNXEA-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN OCc1csc(Cl)n1 15444551 169440113 /nfs/dbraw/zinc/44/01/13/169440113.db2.gz PYGGEOFNOAVTCT-UHFFFAOYSA-N 0 0 149.602 1.289 50 0 in-vitro ADAARN OCc1nc(C(F)(F)F)ccc1F 238729953 169440147 /nfs/dbraw/zinc/44/01/47/169440147.db2.gz SOCVYXYQQBQIRQ-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN OCc1coc(-c2ccccc2)n1 34581433 169440149 /nfs/dbraw/zinc/44/01/49/169440149.db2.gz FSDBXQYHHCUEIE-UHFFFAOYSA-N 0 0 175.187 1.834 50 0 in-vitro ADAARN OCc1ncc(F)cc1Cl 91692934 169440184 /nfs/dbraw/zinc/44/01/84/169440184.db2.gz ITAHMGJQWMZGEX-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 in-vitro ADAARN OCc1nc(Cl)ccc1F 2539929 169440350 /nfs/dbraw/zinc/44/03/50/169440350.db2.gz IQPSSGNHEBPQRF-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 ADAARN OCc1nc2ccccc2[nH]1 158650 169440468 /nfs/dbraw/zinc/44/04/68/169440468.db2.gz IAJLTMBBAVVMQO-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1nnsc1N1CCCCC1 1416931 169440493 /nfs/dbraw/zinc/44/04/93/169440493.db2.gz ZDFSSGOESPUNJH-UHFFFAOYSA-N 0 0 199.279 1.021 50 0 ADAARN OCc1scnc1Br 40448650 169440564 /nfs/dbraw/zinc/44/05/64/169440564.db2.gz RDCLVZNNBVGGFW-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 in-vitro ADAARN OCc1nc2c(F)cccc2s1 95093433 169440581 /nfs/dbraw/zinc/44/05/81/169440581.db2.gz UWGRSEZYXONOBJ-UHFFFAOYSA-N 0 0 183.207 1.928 50 0 ADAARN OCc1ncc(C(F)(F)F)cc1F 98086081 169440666 /nfs/dbraw/zinc/44/06/66/169440666.db2.gz GIWSPFNMLIYZKI-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 in-vitro ADAARN OCc1nc(-c2cccs2)no1 21951936 169440670 /nfs/dbraw/zinc/44/06/70/169440670.db2.gz NURQVSUZJLTVMN-UHFFFAOYSA-N 0 0 182.204 1.290 50 0 in-vitro ADAARN OCc1nc(Cl)ccc1Cl 57218405 169440723 /nfs/dbraw/zinc/44/07/23/169440723.db2.gz YKQSLENDSAQNKT-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN OCc1noc2ccccc12 24781221 169440800 /nfs/dbraw/zinc/44/08/00/169440800.db2.gz NZBMDFKAIJJQJR-UHFFFAOYSA-N 0 0 149.149 1.320 50 0 in-vitro ADAARN OCc1ncc(-c2ccc(F)cc2)o1 36757565 169440842 /nfs/dbraw/zinc/44/08/42/169440842.db2.gz YAWZQZYIGAJDAT-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN OCc1onc2c1CCCC2 24731482 169440875 /nfs/dbraw/zinc/44/08/75/169440875.db2.gz ATQYGVCVGUFDOG-UHFFFAOYSA-N 0 0 153.181 1.046 50 0 in-vitro ADAARN OCc1csc(C(F)(F)F)n1 44632621 169440910 /nfs/dbraw/zinc/44/09/10/169440910.db2.gz NGTOSARTLLCFTQ-UHFFFAOYSA-N 0 0 183.154 1.654 50 0 in-vitro ADAARN OCn1c(=S)oc2ccccc21 404851 169440944 /nfs/dbraw/zinc/44/09/44/169440944.db2.gz ZKEHNZSMDNNRND-UHFFFAOYSA-N 0 0 181.216 1.914 50 0 ADAARN OCn1c(=S)[nH]c2ccccc21 95923016 169440946 /nfs/dbraw/zinc/44/09/46/169440946.db2.gz GMCNFIYNENOVRM-UHFFFAOYSA-N 0 0 180.232 1.649 50 0 ADAARN ONCc1ccccc1 389753 169441729 /nfs/dbraw/zinc/44/17/29/169441729.db2.gz LVCDXCQFSONNDO-UHFFFAOYSA-N 0 0 123.155 1.165 50 0 in-vitro ADAARN ONCc1ccccc1Cl 39298740 169441767 /nfs/dbraw/zinc/44/17/67/169441767.db2.gz JGGBOFLSKGGBFT-UHFFFAOYSA-N 0 0 157.600 1.819 50 0 ADAARN ONc1nc(Cl)ncc1F 114329677 169442211 /nfs/dbraw/zinc/44/22/11/169442211.db2.gz WXYVZFAXXJGBFH-UHFFFAOYSA-N 0 0 163.539 1.070 50 0 ADAARN O[C@@H]1CCC(F)(F)C1 76570985 169442703 /nfs/dbraw/zinc/44/27/03/169442703.db2.gz UXEMHKAZXAHULD-SCSAIBSYSA-N 0 0 122.114 1.167 50 0 ADAARN O[C@@H](c1cccnc1)C1CC1 17786911 169442752 /nfs/dbraw/zinc/44/27/52/169442752.db2.gz SXBLTZRJXSRDQD-SECBINFHSA-N 0 0 149.193 1.525 50 0 ADAARN O[C@@H](c1ccc(F)cc1)c1ncc[nH]1 75872054 169442755 /nfs/dbraw/zinc/44/27/55/169442755.db2.gz CYWKGWHVDWLNHV-VIFPVBQESA-N 0 0 192.193 1.631 50 0 in-vitro ADAARN O[C@@H](Cn1cnnc1)c1ccccc1 3305596 169442798 /nfs/dbraw/zinc/44/27/98/169442798.db2.gz PNTAYCWAPJEPMB-JTQLQIEISA-N 0 0 189.218 1.012 50 0 ADAARN O[C@@H]1C=C2CCC[C@@H](O)[C@@H]2CC1 4825712 169443003 /nfs/dbraw/zinc/44/30/03/169443003.db2.gz XTIUZDWXDAVWFO-IVZWLZJFSA-N 0 0 168.236 1.229 50 0 ADAARN O[C@@H]1C=C[C@H]2C[C@H]2CCC1 18771483 169443093 /nfs/dbraw/zinc/44/30/93/169443093.db2.gz CJQSZWUWXGXLIW-VGMNWLOBSA-N 0 0 138.210 1.724 50 0 ADAARN O[C@@H](c1ccccn1)C(F)(F)F 34140442 169443131 /nfs/dbraw/zinc/44/31/31/169443131.db2.gz BWVJLWLTQVSWDW-LURJTMIESA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN O[C@@H]1/C=C\C=C/C/C=C\C1 101048340 169443279 /nfs/dbraw/zinc/44/32/79/169443279.db2.gz XDVMXABWYNHOJB-LJNOQJKOSA-N 0 0 136.194 1.810 50 0 ADAARN O[C@@H](c1ccccc1)c1ncc[nH]1 332777 169443281 /nfs/dbraw/zinc/44/32/81/169443281.db2.gz APKDHLMIBHYURQ-VIFPVBQESA-N 0 0 174.203 1.491 50 0 in-vitro ADAARN O[C@@H](c1ncccn1)C1CCCC1 37465799 169443283 /nfs/dbraw/zinc/44/32/83/169443283.db2.gz MFJHDKZTIXMIBJ-SECBINFHSA-N 0 0 178.235 1.700 50 0 in-vitro ADAARN O[C@@H](c1ccc(F)cc1)c1nc[nH]n1 75872098 169443293 /nfs/dbraw/zinc/44/32/93/169443293.db2.gz USEUONMKIQTRMC-QMMMGPOBSA-N 0 0 193.181 1.026 50 0 in-vitro ADAARN O[C@@H]1C=CS[C@H](C(F)(F)F)C1 238856171 169443313 /nfs/dbraw/zinc/44/33/13/169443313.db2.gz VFAZVUGCXOOGQN-UHNVWZDZSA-N 0 0 184.182 1.929 50 0 ADAARN O[C@@H](c1ncc[nH]1)c1cccs1 83824176 169443319 /nfs/dbraw/zinc/44/33/19/169443319.db2.gz ZQSWKNKGXXCQEA-SSDOTTSWSA-N 0 0 180.232 1.553 50 0 in-vitro ADAARN O[C@@H]1CCC=C1Br 32302968 169443850 /nfs/dbraw/zinc/44/38/50/169443850.db2.gz HVTLYEBHUKZJCL-RXMQYKEDSA-N 0 0 163.014 1.420 50 0 ADAARN O[C@@H]1CCCC=C1Br 36448205 169444103 /nfs/dbraw/zinc/44/41/03/169444103.db2.gz SVDKKDWANPIULS-ZCFIWIBFSA-N 0 0 177.041 1.810 50 0 ADAARN O[C@@H]1CCCC(F)(F)C1 76573407 169444405 /nfs/dbraw/zinc/44/44/05/169444405.db2.gz QNFOXOAGRZJDAQ-RXMQYKEDSA-N 0 0 136.141 1.557 50 0 ADAARN O[C@@H]1CCC2CC[C@@H](O)CC2C1 5085443 169444504 /nfs/dbraw/zinc/44/45/04/169444504.db2.gz ALMLVUGGLRJZPE-YDYPAMBWSA-N 0 0 170.252 1.308 50 0 in-vitro ADAARN O[C@@H]1CCCc2ccccc2C1 4530501 169444813 /nfs/dbraw/zinc/44/48/13/169444813.db2.gz OBSUHLMQAWNOPN-LLVKDONJSA-N 0 0 162.232 1.926 50 0 ADAARN O[C@@H]1CCC[C@@H]1c1ccccn1 39644522 169444999 /nfs/dbraw/zinc/44/49/99/169444999.db2.gz GRSUKJPGLIHJRZ-PSASIEDQSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN O[C@@H]1CCN(c2cccc(Cl)n2)C1 42783656 169445074 /nfs/dbraw/zinc/44/50/74/169445074.db2.gz LPHWEYJVBHTFQX-SSDOTTSWSA-N 0 0 198.653 1.306 50 0 ADAARN O[C@@H]1CCC[C@@H]2[C@@H]1CCC[C@H]2O 8575950 169445411 /nfs/dbraw/zinc/44/54/11/169445411.db2.gz BABJMFGHXVXNKB-UTINFBMNSA-N 0 0 170.252 1.308 50 0 ADAARN O[C@@H]1CCC[C@@H]1c1cccnc1 53751744 169445658 /nfs/dbraw/zinc/44/56/58/169445658.db2.gz SOLROTABCALFNY-NXEZZACHSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN O[C@@H]1CCOc2c(F)cccc21 33494992 169445763 /nfs/dbraw/zinc/44/57/63/169445763.db2.gz WQHKECFCIGOLGN-MRVPVSSYSA-N 0 0 168.167 1.642 50 0 ADAARN O[C@@H]1CCc2c(F)cc(F)cc21 42405563 169445871 /nfs/dbraw/zinc/44/58/71/169445871.db2.gz ZJHSAHFRUFEEFW-SECBINFHSA-N 0 0 170.158 1.944 50 0 ADAARN O[C@@H]1CCc2c(F)cccc21 19727087 169446049 /nfs/dbraw/zinc/44/60/49/169446049.db2.gz ORUNCRYHQOWNDO-SECBINFHSA-N 0 0 152.168 1.805 50 0 in-vitro ADAARN O[C@@H]1CCc2c(F)ccc(F)c21 32208679 169446093 /nfs/dbraw/zinc/44/60/93/169446093.db2.gz RZXSYFQBZXUXMP-MRVPVSSYSA-N 0 0 170.158 1.944 50 0 ADAARN O[C@@H]1CCOc2ccccc21 3860965 169446209 /nfs/dbraw/zinc/44/62/09/169446209.db2.gz MGSHXMOLUWTMGP-MRVPVSSYSA-N 0 0 150.177 1.503 50 0 biogenic,in-vitro ADAARN O[C@@H]1CC[C@H]1C1CC1 95831330 169446285 /nfs/dbraw/zinc/44/62/85/169446285.db2.gz MWMNUFYGXSZDQB-NKWVEPMBSA-N 0 0 112.172 1.167 50 0 in-vitro ADAARN O[C@@H]1CCc2c(Cl)ccnc21 40442720 169446305 /nfs/dbraw/zinc/44/63/05/169446305.db2.gz OXHBZGCVWSXMNS-SSDOTTSWSA-N 0 0 169.611 1.715 50 0 in-vitro ADAARN O[C@@H]1CSCc2ccccc21 2031720 169447113 /nfs/dbraw/zinc/44/71/13/169447113.db2.gz LMGWYNSDSPJQFX-SECBINFHSA-N 0 0 166.245 1.967 50 0 in-vitro ADAARN O[C@@H]1C[C@@H](O)c2ccccc21 13509125 169447155 /nfs/dbraw/zinc/44/71/55/169447155.db2.gz KOFVTRKZZDKQDX-RKDXNWHRSA-N 0 0 150.177 1.157 50 0 ADAARN O[C@@H]1CO[C@@H](c2ccccc2)C1 87471314 169447301 /nfs/dbraw/zinc/44/73/01/169447301.db2.gz CLLMDDBRVJALNV-VHSXEESVSA-N 0 0 164.204 1.509 50 0 in-vitro ADAARN O[C@@H]1COc2cc(Cl)ccc21 87016361 169447450 /nfs/dbraw/zinc/44/74/50/169447450.db2.gz YRIURKJQEFGHJJ-SSDOTTSWSA-N 0 0 170.595 1.766 50 0 in-vitro ADAARN O[C@@H]1CCc2ccccc2[C@H]1O 391948 169447520 /nfs/dbraw/zinc/44/75/20/169447520.db2.gz KMQJJAOZMONGLS-NXEZZACHSA-N 0 0 164.204 1.027 50 0 ADAARN O[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2 238853355 169447871 /nfs/dbraw/zinc/44/78/71/169447871.db2.gz JGZUJPCFJQYINE-DJLDLDEBSA-N 0 0 168.236 1.326 50 0 ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@@H]21 5184829 169447983 /nfs/dbraw/zinc/44/79/83/169447983.db2.gz LDUKQFUHJZHLRC-SOYHJAILSA-N 0 0 150.221 1.579 50 0 in-vitro ADAARN O[C@@H]1C[C@H]2CC[C@@H]1C2 1590023 169448059 /nfs/dbraw/zinc/44/80/59/169448059.db2.gz ZQTYQMYDIHMKQB-RRKCRQDMSA-N 0 0 112.172 1.167 50 0 in-vitro ADAARN O[C@@]1(CCc2ccccc2)CCOC1 70963109 169448858 /nfs/dbraw/zinc/44/88/58/169448858.db2.gz XOSPAXFAZSIXDL-LBPRGKRZSA-N 0 0 192.258 1.771 50 0 in-vitro ADAARN O[C@H](C1CC1)C(F)(F)F 43368009 169448864 /nfs/dbraw/zinc/44/88/64/169448864.db2.gz PQHMFPNCDSFTAV-SCSAIBSYSA-N 0 0 140.104 1.320 50 0 in-vitro ADAARN O[C@H]1CCCC(F)(F)C1 76573405 169449605 /nfs/dbraw/zinc/44/96/05/169449605.db2.gz QNFOXOAGRZJDAQ-YFKPBYRVSA-N 0 0 136.141 1.557 50 0 ADAARN O[C@H]([C@H]1CCCOC1)C(F)(F)F 82581925 169449662 /nfs/dbraw/zinc/44/96/62/169449662.db2.gz SHAJQTRIUSHNPO-NTSWFWBYSA-N 0 0 184.157 1.336 50 0 in-vitro ADAARN O[C@H](c1ccc(F)cc1)c1ncc[nH]1 75872055 169449868 /nfs/dbraw/zinc/44/98/68/169449868.db2.gz CYWKGWHVDWLNHV-SECBINFHSA-N 0 0 192.193 1.631 50 0 in-vitro ADAARN O[C@H](c1ccncc1)c1ccc[nH]1 95616323 169449872 /nfs/dbraw/zinc/44/98/72/169449872.db2.gz VJAUFSZVCZIUBM-SNVBAGLBSA-N 0 0 174.203 1.491 50 0 in-vitro ADAARN O[C@H]1CCCC=C1Br 33836311 169449927 /nfs/dbraw/zinc/44/99/27/169449927.db2.gz SVDKKDWANPIULS-LURJTMIESA-N 0 0 177.041 1.810 50 0 ADAARN O[C@H]1C=Cc2ccccc2[C@H]1O 388541 169449958 /nfs/dbraw/zinc/44/99/58/169449958.db2.gz QPUHWUSUBHNZCG-VHSXEESVSA-N 0 0 162.188 1.108 50 0 in-man ADAARN O[C@H](c1ccccc1)c1ncc[nH]1 332779 169449989 /nfs/dbraw/zinc/44/99/89/169449989.db2.gz APKDHLMIBHYURQ-SECBINFHSA-N 0 0 174.203 1.491 50 0 in-vitro ADAARN O[C@H]1CCCCCC[C@H]1O 16137972 169451480 /nfs/dbraw/zinc/45/14/80/169451480.db2.gz HUSOFJYAGDTKSK-OCAPTIKFSA-N 0 0 144.214 1.062 50 0 ADAARN O[C@H]1CCCc2ncccc21 1435925 169452766 /nfs/dbraw/zinc/45/27/66/169452766.db2.gz LANQCUHPUQHIAO-VIFPVBQESA-N 0 0 149.193 1.451 50 0 ADAARN O[C@H]1CC[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 34088236 169452910 /nfs/dbraw/zinc/45/29/10/169452910.db2.gz NZHBXAIWRAYMLP-CVPUBMOQSA-N 0 0 150.221 1.579 50 0 ADAARN O[C@H]1CCc2ccccc2C1 4262125 169453020 /nfs/dbraw/zinc/45/30/20/169453020.db2.gz JWQYZECMEPOAPF-JTQLQIEISA-N 0 0 148.205 1.536 50 0 in-vitro ADAARN O[C@H]1CCOC2(CCCC2)C1 69852563 169453134 /nfs/dbraw/zinc/45/31/34/169453134.db2.gz QSDYJCBYXIBQAG-QMMMGPOBSA-N 0 0 156.225 1.471 50 0 ADAARN O[C@H]1CCOc2ccccc21 3860966 169453156 /nfs/dbraw/zinc/45/31/56/169453156.db2.gz MGSHXMOLUWTMGP-QMMMGPOBSA-N 0 0 150.177 1.503 50 0 in-vitro ADAARN O[C@H]1CCOc2c(F)cc(F)cc21 78766386 169453346 /nfs/dbraw/zinc/45/33/46/169453346.db2.gz YIYJSJWWXNXVNN-QMMMGPOBSA-N 0 0 186.157 1.781 50 0 in-vitro ADAARN O[C@H]1CC[C@H]1c1ccccc1 68575755 169453455 /nfs/dbraw/zinc/45/34/55/169453455.db2.gz FZJJHQLLQDVIPT-UWVGGRQHSA-N 0 0 148.205 1.925 50 0 in-vitro ADAARN O[C@H]1CC[C@H]1C1CC1 95831328 169453467 /nfs/dbraw/zinc/45/34/67/169453467.db2.gz MWMNUFYGXSZDQB-BQBZGAKWSA-N 0 0 112.172 1.167 50 0 in-vitro ADAARN O[C@H]1CCc2c(F)cc(F)cc21 42405565 169453788 /nfs/dbraw/zinc/45/37/88/169453788.db2.gz ZJHSAHFRUFEEFW-VIFPVBQESA-N 0 0 170.158 1.944 50 0 ADAARN O[C@H]1CCc2cccnc21 25920695 169453882 /nfs/dbraw/zinc/45/38/82/169453882.db2.gz XLPDFBUFTAWCIB-ZETCQYMHSA-N 0 0 135.166 1.061 50 0 in-vitro ADAARN O[C@H]1C[C@@H](COCc2ccccc2)C1 100007367 169454293 /nfs/dbraw/zinc/45/42/93/169454293.db2.gz KVQOEODTOJCIPA-HAQNSBGRSA-N 0 0 192.258 1.974 50 0 ADAARN O[C@H]1c2ccccc2C[C@@H]1F 210801041 169454964 /nfs/dbraw/zinc/45/49/64/169454964.db2.gz JIXFNDYGBLPPOR-IUCAKERBSA-N 0 0 152.168 1.614 50 0 ADAARN O[C@H]1OCO[C@@H]1C1CCCCC1 43199026 169455120 /nfs/dbraw/zinc/45/51/20/169455120.db2.gz RBWYOSLENLVLIK-BDAKNGLRSA-N 0 0 172.224 1.258 50 0 ADAARN O[C@H]1C[C@H]2CC[C@@H]1C2 2508249 169455158 /nfs/dbraw/zinc/45/51/58/169455158.db2.gz ZQTYQMYDIHMKQB-XVMARJQXSA-N 0 0 112.172 1.167 50 0 ADAARN O[C@H]1OCO[C@H]1C1CCCCC1 43199027 169455186 /nfs/dbraw/zinc/45/51/86/169455186.db2.gz RBWYOSLENLVLIK-IUCAKERBSA-N 0 0 172.224 1.258 50 0 ADAARN O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 5185277 169455287 /nfs/dbraw/zinc/45/52/87/169455287.db2.gz FKZJBAXKHJIQDU-ZOZBQHSOSA-N 0 0 152.237 1.803 50 0 ADAARN O[C@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@@H]12 14806507 169455485 /nfs/dbraw/zinc/45/54/85/169455485.db2.gz LDUKQFUHJZHLRC-IGORNWKESA-N 0 0 150.221 1.579 50 0 ADAARN O[C@H]1[C@H]2CC[C@H]2[C@@H]2C[C@H]12 71785327 169455507 /nfs/dbraw/zinc/45/55/07/169455507.db2.gz FZONAWCJWIMFPG-LQOSVEJXSA-N 0 0 124.183 1.023 50 0 ADAARN O[C@]1(c2ccc(F)cc2)CCCOC1 70017050 169455699 /nfs/dbraw/zinc/45/56/99/169455699.db2.gz MYUNKUWZTQLLOI-LLVKDONJSA-N 0 0 196.221 1.824 50 0 ADAARN Oc1ccc(-c2nc[nH]n2)cc1 68592129 169456088 /nfs/dbraw/zinc/45/60/88/169456088.db2.gz ZVILJBKZPFBMHZ-UHFFFAOYSA-N 0 0 161.164 1.177 50 0 ADAARN Oc1cc(O)cc(Br)c1 32226354 169456364 /nfs/dbraw/zinc/45/63/64/169456364.db2.gz HYHHGFFTWSYNMV-UHFFFAOYSA-N 0 0 189.008 1.860 50 0 in-vitro ADAARN Oc1cc(O)cc(F)c1 36532960 169456394 /nfs/dbraw/zinc/45/63/94/169456394.db2.gz LYFBZGKZAZBANN-UHFFFAOYSA-N 0 0 128.102 1.237 50 0 in-vitro ADAARN Oc1ccc(-c2cn[nH]c2)cc1 33428256 169456435 /nfs/dbraw/zinc/45/64/35/169456435.db2.gz PKRONVFNRZHWSM-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 in-vitro ADAARN Oc1cc(O)c2ncccc2c1 436656 169456805 /nfs/dbraw/zinc/45/68/05/169456805.db2.gz AMXUNCSKFJYPCR-UHFFFAOYSA-N 0 0 161.160 1.646 50 0 ADAARN Oc1ccc(-c2nncs2)cc1 79277193 169456808 /nfs/dbraw/zinc/45/68/08/169456808.db2.gz OCUFKYAGWBCWFV-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 ADAARN Oc1cc(O)cc(Cl)c1 6091355 169457187 /nfs/dbraw/zinc/45/71/87/169457187.db2.gz FQVLOBQILLZLJA-UHFFFAOYSA-N 0 0 144.557 1.751 50 0 ADAARN O=c1ccc2c(Cl)nc[nH]c-2c1 104396583 169457603 /nfs/dbraw/zinc/45/76/03/169457603.db2.gz WSISTEIZPHSJSA-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 in-vitro ADAARN Oc1ccc2c(c1)CCc1c[nH]nc1-2 404534 169457715 /nfs/dbraw/zinc/45/77/15/169457715.db2.gz LOTQTXAXHJARHM-UHFFFAOYSA-N 0 0 186.214 1.881 50 0 ADAARN Oc1ccc2c(c1)CCOC2 39059206 169457988 /nfs/dbraw/zinc/45/79/88/169457988.db2.gz YXPMZDNYHFWZJI-UHFFFAOYSA-N 0 0 150.177 1.465 50 0 ADAARN Oc1ccc2c(c1)OCO2 164504 169458030 /nfs/dbraw/zinc/45/80/30/169458030.db2.gz LUSZGTFNYDARNI-UHFFFAOYSA-N 0 0 138.122 1.121 50 0 endogenous,in-man ADAARN Oc1ccc2c(c1)SCCO2 39240655 169458052 /nfs/dbraw/zinc/45/80/52/169458052.db2.gz YRXYKDKZEOEBCH-UHFFFAOYSA-N 0 0 168.217 1.877 50 0 ADAARN O=c1ccc2ccc[nH]c-2c1 15924560 169458065 /nfs/dbraw/zinc/45/80/65/169458065.db2.gz XCRPPAPDRUBKRJ-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN Oc1ccc2n[nH]cc2c1 18551368 169458149 /nfs/dbraw/zinc/45/81/49/169458149.db2.gz ZHDXWEPRYNHNDC-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN Oc1ccc2c(c1)OCC2 18530187 169458222 /nfs/dbraw/zinc/45/82/22/169458222.db2.gz IAFNMXBIRZBSFU-UHFFFAOYSA-N 0 0 136.150 1.327 50 0 ADAARN Oc1ccc2c(c1)OCCCO2 34974975 169458250 /nfs/dbraw/zinc/45/82/50/169458250.db2.gz PRTZXDPIVPFBFR-UHFFFAOYSA-N 0 0 166.176 1.554 50 0 in-vitro ADAARN Oc1ccc([C@H]2CCOC2)cc1 72193150 169458260 /nfs/dbraw/zinc/45/82/60/169458260.db2.gz XNHZLVQVILSINJ-VIFPVBQESA-N 0 0 164.204 1.896 50 0 in-vitro ADAARN Oc1ccc2c(c1)CCO2 18557846 169458283 /nfs/dbraw/zinc/45/82/83/169458283.db2.gz JNYKOGUXPNAUIB-UHFFFAOYSA-N 0 0 136.150 1.327 50 0 in-vitro ADAARN Oc1ccc2ncccc2c1 331725 169458296 /nfs/dbraw/zinc/45/82/96/169458296.db2.gz OVYWMEWYEJLIER-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN Oc1ccc(OC(F)F)cc1 2560137 169458358 /nfs/dbraw/zinc/45/83/58/169458358.db2.gz BNHAYQSUBZKWAG-UHFFFAOYSA-N 0 0 160.119 1.994 50 0 in-vitro ADAARN Oc1cccc(C2N=NC(=S)O2)c1 1605604 169458534 /nfs/dbraw/zinc/45/85/34/169458534.db2.gz CNOGHDSTUCQSOV-UHFFFAOYSA-N 0 0 194.215 1.731 50 0 in-vivo ADAARN Oc1ccc2ncnc(Cl)c2c1 35569977 169458557 /nfs/dbraw/zinc/45/85/57/169458557.db2.gz DOFQCJUTUJSCOP-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 in-vitro ADAARN Oc1ccc2ncncc2c1 3163042 169458590 /nfs/dbraw/zinc/45/85/90/169458590.db2.gz BBPMVEXRMOAIKQ-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 in-vitro ADAARN Oc1ccc[nH]c1=S 1859326 169458628 /nfs/dbraw/zinc/45/86/28/169458628.db2.gz MARYDOMJDFATPK-UHFFFAOYSA-N 0 0 127.168 1.450 50 0 ADAARN Oc1ccccc1N1CCCC1 156640 169458791 /nfs/dbraw/zinc/45/87/91/169458791.db2.gz ZGSBDRFDXWRZAE-UHFFFAOYSA-N 0 0 163.220 1.992 50 0 ADAARN O=c1ccn2cc[nH]c2c1 18559358 169459104 /nfs/dbraw/zinc/45/91/04/169459104.db2.gz VIDSNQQGYGJWOU-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 in-vitro ADAARN Oc1ccccc1C1N=NC(=S)N1 16957372 169459651 /nfs/dbraw/zinc/45/96/51/169459651.db2.gz CCAJTTYNVNCKDV-UHFFFAOYSA-N 0 0 193.231 1.466 50 0 ADAARN O=c1cccc2cc[nH]cc1-2 6513210 169459747 /nfs/dbraw/zinc/45/97/47/169459747.db2.gz ZIXWTPREILQLAC-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN Oc1ccccc1[C@@H](O)C(F)(F)F 203310 169459901 /nfs/dbraw/zinc/45/99/01/169459901.db2.gz MHTGXMCWGPMOFB-SSDOTTSWSA-N 0 0 192.136 1.988 50 0 ADAARN O=c1ccn(Cc2ccccc2)[nH]1 38886308 169459926 /nfs/dbraw/zinc/45/99/26/169459926.db2.gz GDYVSJJYOYUODR-UHFFFAOYSA-N 0 0 174.203 1.637 50 0 ADAARN O=c1cc[nH]c(Cl)c1 95670834 169460046 /nfs/dbraw/zinc/46/00/46/169460046.db2.gz VBEHFOMFHUQAOW-UHFFFAOYSA-N 0 0 129.546 1.441 50 0 in-vitro ADAARN O=c1[nH][nH]c2ccccc12 153260 169460369 /nfs/dbraw/zinc/46/03/69/169460369.db2.gz SWEICGMKXPNXNU-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vivo ADAARN O=c1[nH][nH]c2cccc(Cl)c12 14985624 169460422 /nfs/dbraw/zinc/46/04/22/169460422.db2.gz KLRONPGJZULTOP-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN O=c1[nH][nH]c2ccc(Cl)cc12 14984742 169460452 /nfs/dbraw/zinc/46/04/52/169460452.db2.gz QENJUGGVVMREAK-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN Oc1cnc(NC2CCCC2)nc1 261493765 169460488 /nfs/dbraw/zinc/46/04/88/169460488.db2.gz IVSBLPWFTHHOEC-UHFFFAOYSA-N 0 0 179.223 1.537 50 0 ADAARN Oc1cnc2[nH]ccc2c1 6643323 169460537 /nfs/dbraw/zinc/46/05/37/169460537.db2.gz VUQZKLXKFUBWRP-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN Oc1cnc2[nH]ccc2c1F 39059368 169460724 /nfs/dbraw/zinc/46/07/24/169460724.db2.gz GBGMQCVLBKJRKN-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN O=c1cnc2nc(Cl)ccc2[nH]1 38540614 169460952 /nfs/dbraw/zinc/46/09/52/169460952.db2.gz GFJOTUQAVJCFEK-UHFFFAOYSA-N 0 0 181.582 1.384 50 0 ADAARN O=c1[nH]c(=S)[nH]c2[nH]ccc12 89221605 169461035 /nfs/dbraw/zinc/46/10/35/169461035.db2.gz QCZHCRBHXAFBDJ-UHFFFAOYSA-N 0 0 167.193 1.326 50 0 in-vitro ADAARN O=c1[nH][nH]c2cc(F)ccc12 14983479 169461049 /nfs/dbraw/zinc/46/10/49/169461049.db2.gz KBPHAHZMJXVUPU-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN Oc1cnc2c(O)cccc2c1 14684885 169461197 /nfs/dbraw/zinc/46/11/97/169461197.db2.gz IGDFDIZIHMFYGR-UHFFFAOYSA-N 0 0 161.160 1.646 50 0 biogenic,in-vitro ADAARN O=c1[nH][nH]c2cccc(F)c12 14983441 169461354 /nfs/dbraw/zinc/46/13/54/169461354.db2.gz IPWWMTIKWNMANU-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN S=C1O[C@H]2CC3CC(C3)C[C@H]2O1 45027935 169461686 /nfs/dbraw/zinc/46/16/86/169461686.db2.gz DZFLLTWOAYAFMG-HYNHDVCUSA-N 0 0 184.260 1.875 50 0 ADAARN S=C(NC1CC1)N1CCCCC1 13825853 169461827 /nfs/dbraw/zinc/46/18/27/169461827.db2.gz PQEVUARLLBTADD-UHFFFAOYSA-N 0 0 184.308 1.509 50 0 ADAARN S=C1O[C@@H]2CC3CC(C3)C[C@H]2O1 45027934 169461963 /nfs/dbraw/zinc/46/19/63/169461963.db2.gz DZFLLTWOAYAFMG-DWYQZRHDSA-N 0 0 184.260 1.875 50 0 ADAARN S=C(S)c1c[nH]cn1 2557033 169462030 /nfs/dbraw/zinc/46/20/30/169462030.db2.gz RAUHREXYGRKIOJ-UHFFFAOYSA-N 0 0 144.224 1.015 50 0 ADAARN S=C1SCCS1 12406190 169462398 /nfs/dbraw/zinc/46/23/98/169462398.db2.gz XCWPBWWTGHQKDR-UHFFFAOYSA-N 0 0 136.266 1.751 50 0 ADAARN S=C1NCCN1c1ccccc1 39194165 169462503 /nfs/dbraw/zinc/46/25/03/169462503.db2.gz GXBDORPZPAFTBG-UHFFFAOYSA-N 0 0 178.260 1.381 50 0 ADAARN S=c1nc(C2CC2)[nH][nH]1 12505190 169462762 /nfs/dbraw/zinc/46/27/62/169462762.db2.gz UXLAKBJTDVLSLL-UHFFFAOYSA-N 0 0 141.199 1.345 50 0 in-vitro ADAARN S=c1[nH]cc[nH]1 4529297 169462876 /nfs/dbraw/zinc/46/28/76/169462876.db2.gz OXFSTTJBVAAALW-UHFFFAOYSA-N 0 0 100.146 1.072 50 0 in-vitro ADAARN S=c1[nH]cco1 3866551 169462878 /nfs/dbraw/zinc/46/28/78/169462878.db2.gz CLEJZSNZYFJMKD-UHFFFAOYSA-N 0 0 101.130 1.337 50 0 ADAARN S=c1[nH]ccn1C[C@@H]1CCCO1 20362360 169462884 /nfs/dbraw/zinc/46/28/84/169462884.db2.gz INKYRUJQTDCGTJ-ZETCQYMHSA-N 0 0 184.264 1.725 50 0 ADAARN S=c1cc[nH]cc1 19486821 169462887 /nfs/dbraw/zinc/46/28/87/169462887.db2.gz FHTDDANQIMVWKZ-UHFFFAOYSA-N 0 0 111.169 1.744 50 0 in-vitro ADAARN S=c1[nH]ccn2ccnc12 95883565 169462889 /nfs/dbraw/zinc/46/28/89/169462889.db2.gz CVZWEMLOWNFSIM-UHFFFAOYSA-N 0 0 151.194 1.392 50 0 in-vitro ADAARN S=c1cc[nH]c(=S)[nH]1 2023508 169462974 /nfs/dbraw/zinc/46/29/74/169462974.db2.gz ZEQIWKHCJWRNTH-UHFFFAOYSA-N 0 0 144.224 1.428 50 0 ADAARN S=c1[nH]c2cccnc2[nH]1 4786354 169463087 /nfs/dbraw/zinc/46/30/87/169463087.db2.gz ZLYRPVTXHARSPL-UHFFFAOYSA-N 0 0 151.194 1.620 50 0 ADAARN S=C1N=NC(N2CCCC2)S1 38342156 169463654 /nfs/dbraw/zinc/46/36/54/169463654.db2.gz JZJHGTCUTANFKS-UHFFFAOYSA-N 0 0 187.293 1.427 50 0 in-vitro ADAARN ON1C2CC3CC(C2)CC1C3 103617146 169469582 /nfs/dbraw/zinc/46/95/82/169469582.db2.gz BCJCJALHNXSXKE-UHFFFAOYSA-N 0 0 152.217 1.595 50 0 ADAARN c1cc(-c2ncc[nH]2)ccn1 13283576 169469754 /nfs/dbraw/zinc/46/97/54/169469754.db2.gz QWZSAEUNIBEKIZ-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN c1cc(-c2nnc3n2CCC3)ccn1 389425 169469765 /nfs/dbraw/zinc/46/97/65/169469765.db2.gz RLYSYDWUVIKALU-UHFFFAOYSA-N 0 0 186.218 1.286 50 0 ADAARN c1cc(-c2n[nH]c(C3CC3)n2)ccn1 41057618 169469847 /nfs/dbraw/zinc/46/98/47/169469847.db2.gz JISOGPUDSSIQHX-UHFFFAOYSA-N 0 0 186.218 1.744 50 0 ADAARN c1cc(-c2nc3n(n2)CCC3)ccn1 28527035 169470082 /nfs/dbraw/zinc/47/00/82/169470082.db2.gz XYHKUKYDCWQLPK-UHFFFAOYSA-N 0 0 186.218 1.286 50 0 ADAARN c1cc([C@@H]2CCCO2)n[nH]1 242723168 169471915 /nfs/dbraw/zinc/47/19/15/169471915.db2.gz YFEXGHZLWGJCQF-ZETCQYMHSA-N 0 0 138.170 1.261 50 0 ADAARN c1ccc(-c2ccnc3nncn23)nc1 31818027 169473847 /nfs/dbraw/zinc/47/38/47/169473847.db2.gz RILHHERIOOIQTH-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN c1ccc(-c2ccc3nnnn3n2)cc1 87782 169473852 /nfs/dbraw/zinc/47/38/52/169473852.db2.gz BWUQHQFBZJWTPB-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN c1ccc(-c2cnco2)nc1 165059 169473949 /nfs/dbraw/zinc/47/39/49/169473949.db2.gz LUMKXMDGONYZHO-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN c1cc2ncsc2cn1 34342599 169473957 /nfs/dbraw/zinc/47/39/57/169473957.db2.gz FHIMYVFGWKCROK-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN c1ccc(-c2cn[nH]c2)nc1 1502377 169474000 /nfs/dbraw/zinc/47/40/00/169474000.db2.gz ZXOXPYYAVFDCDK-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN c1ccc(-c2cc[nH]n2)nc1 165461 169474156 /nfs/dbraw/zinc/47/41/56/169474156.db2.gz HKEWOTUTAYJWQJ-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN c1ccc(-c2cn[nH]n2)cc1 27320 169474172 /nfs/dbraw/zinc/47/41/72/169474172.db2.gz LUEYUHCBBXWTQT-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vivo ADAARN c1cc2nccnc2cn1 331900 169474368 /nfs/dbraw/zinc/47/43/68/169474368.db2.gz TYLGVQVJCVFREB-UHFFFAOYSA-N 0 0 131.138 1.025 50 0 in-vitro ADAARN c1cc2n(n1)CCCC2 34154777 169474467 /nfs/dbraw/zinc/47/44/67/169474467.db2.gz IDHRHHLXBFGLSE-UHFFFAOYSA-N 0 0 122.171 1.219 50 0 ADAARN c1cc2ocnc2cn1 34342594 169474530 /nfs/dbraw/zinc/47/45/30/169474530.db2.gz ZATXVRSLQDRAHZ-UHFFFAOYSA-N 0 0 120.111 1.223 50 0 ADAARN c1cc2cnccn2c1 5771137 169474678 /nfs/dbraw/zinc/47/46/78/169474678.db2.gz QSLLFYVBWXWUQT-UHFFFAOYSA-N 0 0 118.139 1.334 50 0 endogenous,in-man ADAARN c1ccc(-c2csnn2)nc1 3844531 169474859 /nfs/dbraw/zinc/47/48/59/169474859.db2.gz SOYISIZZTHPRSO-UHFFFAOYSA-N 0 0 163.205 1.600 50 0 in-vitro ADAARN c1ccc(-c2nnco2)cc1 529072 169474900 /nfs/dbraw/zinc/47/49/00/169474900.db2.gz ZEOMRHKTIYBETG-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN c1ccc(-n2nnc3cnccc32)cc1 554892 169474946 /nfs/dbraw/zinc/47/49/46/169474946.db2.gz PFELYOBDSJCMAM-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 in-vitro ADAARN c1ccc(-n2ccnn2)cc1 1703406 169475121 /nfs/dbraw/zinc/47/51/21/169475121.db2.gz KINVSCCCUSCXTA-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN c1ccc(-n2cncn2)cc1 1611276 169475149 /nfs/dbraw/zinc/47/51/49/169475149.db2.gz CGRLXLHYYDSTKR-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN c1ccc(Cn2ccnn2)cc1 1756184 169475457 /nfs/dbraw/zinc/47/54/57/169475457.db2.gz VRDSRXVCRBMZOD-UHFFFAOYSA-N 0 0 159.192 1.326 50 0 ADAARN c1ccc(CNc2nnns2)cc1 515498 169475524 /nfs/dbraw/zinc/47/55/24/169475524.db2.gz WPKQBYNPMCKCLA-UHFFFAOYSA-N 0 0 192.247 1.545 50 0 ADAARN c1ccc(COc2cn[nH]c2)cc1 141923598 169476096 /nfs/dbraw/zinc/47/60/96/169476096.db2.gz HBVMBRQAFKCEHE-UHFFFAOYSA-N 0 0 174.203 1.989 50 0 ADAARN c1ccc(Nc2nc[nH]n2)cc1 1742045 169476580 /nfs/dbraw/zinc/47/65/80/169476580.db2.gz IDAXEDQVCSLSEM-UHFFFAOYSA-N 0 0 160.180 1.548 50 0 ADAARN c1ccc(NCc2cn[nH]n2)cc1 41050774 169476945 /nfs/dbraw/zinc/47/69/45/169476945.db2.gz HRBWQOHSFYQKOI-UHFFFAOYSA-N 0 0 174.207 1.417 50 0 in-vitro ADAARN c1ccc2n[nH]cc2c1 16052862 169477668 /nfs/dbraw/zinc/47/76/68/169477668.db2.gz BAXOFTOLAUCFNW-UHFFFAOYSA-N 0 0 118.139 1.563 50 0 investigational ADAARN c1ccc2c(c1)CC2 1845807 169479355 /nfs/dbraw/zinc/47/93/55/169479355.db2.gz UMIVXZPTRXBADB-UHFFFAOYSA-N 0 0 104.152 1.785 50 0 biogenic,in-vitro ADAARN c1ccc2c(c1)C[C@H]1OCOC[C@H]21 64427 169479420 /nfs/dbraw/zinc/47/94/20/169479420.db2.gz PAWMBLGFZJZYDI-GHMZBOCLSA-N 0 0 176.215 1.699 50 0 ADAARN c1ccc2c(c1)COC2 2040452 169479437 /nfs/dbraw/zinc/47/94/37/169479437.db2.gz SFLGSKRGOWRGBR-UHFFFAOYSA-N 0 0 120.151 1.717 50 0 in-vitro ADAARN c1ccc2c(c1)cnn1cnnc21 1705678 169479616 /nfs/dbraw/zinc/47/96/16/169479616.db2.gz JVJPJKLSGUJUJK-UHFFFAOYSA-N 0 0 170.175 1.278 50 0 in-vitro ADAARN c1ccc2c(c1)ncc1nncn12 8592596 169479800 /nfs/dbraw/zinc/47/98/00/169479800.db2.gz QNSRYVDGWDXBHV-UHFFFAOYSA-N 0 0 170.175 1.278 50 0 ADAARN c1ccc2c(c1)NCCO2 4051098 169479876 /nfs/dbraw/zinc/47/98/76/169479876.db2.gz YRLORWPBJZEGBX-UHFFFAOYSA-N 0 0 135.166 1.491 50 0 in-vitro ADAARN c1ccc2c(c1)sc1nncn12 173203 169479936 /nfs/dbraw/zinc/47/99/36/169479936.db2.gz BGFURDBGMRKOTL-UHFFFAOYSA-N 0 0 175.216 1.944 50 0 in-vitro ADAARN c1ccc2c(c1)sc1nnnn12 392783 169480562 /nfs/dbraw/zinc/48/05/62/169480562.db2.gz IUMRBKDMFRMZFM-UHFFFAOYSA-N 0 0 176.204 1.339 50 0 ADAARN c1ccc2ncc(-n3cnnn3)cc2c1 87826 169480809 /nfs/dbraw/zinc/48/08/09/169480809.db2.gz SECOUIRYEHHHFS-UHFFFAOYSA-N 0 0 197.201 1.211 50 0 ADAARN c1ccc2nsnc2c1 151237 169480994 /nfs/dbraw/zinc/48/09/94/169480994.db2.gz PDQRQJVPEFGVRK-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN c1ccn(-c2cn[nH]c2)c1 35764344 169481055 /nfs/dbraw/zinc/48/10/55/169481055.db2.gz DQDUQVNVJVNJDZ-UHFFFAOYSA-N 0 0 133.154 1.200 50 0 in-vitro ADAARN c1ccc2ocnc2c1 404297 169481061 /nfs/dbraw/zinc/48/10/61/169481061.db2.gz BCMCBBGGLRIHSE-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN c1ccn2cc(-c3ncc[nH]3)nc2c1 390822152 169481133 /nfs/dbraw/zinc/48/11/33/169481133.db2.gz MCYSSERTQXPOLB-UHFFFAOYSA-N 0 0 184.202 1.724 50 0 ADAARN c1ccn(Cn2cccc2)c1 2571307 169481350 /nfs/dbraw/zinc/48/13/50/169481350.db2.gz JXEPVIHYPKEDMA-UHFFFAOYSA-N 0 0 146.193 1.795 50 0 in-vitro ADAARN c1ccn(-c2nncs2)c1 4235167 169481423 /nfs/dbraw/zinc/48/14/23/169481423.db2.gz ADKXCTIVOZKHAD-UHFFFAOYSA-N 0 0 151.194 1.329 50 0 in-vitro ADAARN c1ccn(Cc2ccncc2)c1 159252 169481507 /nfs/dbraw/zinc/48/15/07/169481507.db2.gz RMCRMKZIVXSMLL-UHFFFAOYSA-N 0 0 158.204 1.931 50 0 in-vitro ADAARN c1ccc2nc3[nH]cnc3nc2c1 4058553 169481626 /nfs/dbraw/zinc/48/16/26/169481626.db2.gz FCTIZUUFUMDWEH-UHFFFAOYSA-N 0 0 170.175 1.506 50 0 ADAARN c1ccncc1 895354 169481740 /nfs/dbraw/zinc/48/17/40/169481740.db2.gz JUJWROOIHBZHMG-UHFFFAOYSA-N 0 0 79.102 1.082 50 0 in-man,metabolite ADAARN c1ccc2oc(C3=NCCN3)cc2c1 2567727 169481798 /nfs/dbraw/zinc/48/17/98/169481798.db2.gz YTJOHEUHUVBKSB-UHFFFAOYSA-N 0 0 186.214 1.783 50 0 in-vivo ADAARN c1ccc2oncc2c1 4521187 169481830 /nfs/dbraw/zinc/48/18/30/169481830.db2.gz KTZQTRPPVKQPFO-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN c1ccsc1 1597767 169481833 /nfs/dbraw/zinc/48/18/33/169481833.db2.gz YTPLMLYBLZKORZ-UHFFFAOYSA-N 0 0 84.143 1.748 50 0 endogenous,in-man ADAARN c1cnc(NC2CCCC2)nc1 336241 169482209 /nfs/dbraw/zinc/48/22/09/169482209.db2.gz OTPXNHRKTKAFCD-UHFFFAOYSA-N 0 0 163.224 1.831 50 0 ADAARN c1cnc(C2CC2)nc1 39053080 169482456 /nfs/dbraw/zinc/48/24/56/169482456.db2.gz CPCVDCYAKMUIKW-UHFFFAOYSA-N 0 0 120.155 1.354 50 0 ADAARN c1cnc(NCC2CCC2)nc1 34653175 169482519 /nfs/dbraw/zinc/48/25/19/169482519.db2.gz OVZJNXSSIRNLCI-UHFFFAOYSA-N 0 0 163.224 1.689 50 0 ADAARN c1cnc(NC2CCCC2)cn1 21795205 169482602 /nfs/dbraw/zinc/48/26/02/169482602.db2.gz CIVQJYQRQWLZDX-UHFFFAOYSA-N 0 0 163.224 1.831 50 0 ADAARN c1cnc(-n2cnc3ccccc32)nc1 135710164 169482645 /nfs/dbraw/zinc/48/26/45/169482645.db2.gz HDOBJIMEEMWZSU-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN c1cnc2ncoc2c1 36155470 169483370 /nfs/dbraw/zinc/48/33/70/169483370.db2.gz QNNHQVPFZIFNFK-UHFFFAOYSA-N 0 0 120.111 1.223 50 0 in-vitro ADAARN c1cncc(-c2ncco2)c1 58517555 169483487 /nfs/dbraw/zinc/48/34/87/169483487.db2.gz AWNUFCKXIZAWBG-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 ADAARN c1cnc2nc3c(nc2c1)CCCC3 39115077 169483530 /nfs/dbraw/zinc/48/35/30/169483530.db2.gz ZNWCHHPJMBRABA-UHFFFAOYSA-N 0 0 185.230 1.904 50 0 ADAARN c1cnc2scnc2c1 40448249 169483650 /nfs/dbraw/zinc/48/36/50/169483650.db2.gz WFIHKLWVLPBMIQ-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 ADAARN c1cncc(-c2ncon2)c1 493973 169483707 /nfs/dbraw/zinc/48/37/07/169483707.db2.gz LNWPAUJTTQZVKC-UHFFFAOYSA-N 0 0 147.137 1.132 50 0 ADAARN c1cncc([C@H]2NCCS2)c1 31391989 169483898 /nfs/dbraw/zinc/48/38/98/169483898.db2.gz SMYGUEYUDFIZCL-QMMMGPOBSA-N 0 0 166.249 1.417 50 0 ADAARN c1cnnc(NC2CC2)c1 18857986 169483952 /nfs/dbraw/zinc/48/39/52/169483952.db2.gz BCEXJBBRZBXFNM-UHFFFAOYSA-N 0 0 135.170 1.051 50 0 in-vitro ADAARN c1cnsc1 1847600 169483954 /nfs/dbraw/zinc/48/39/54/169483954.db2.gz ZLTPDFXIESTBQG-UHFFFAOYSA-N 0 0 85.131 1.143 50 0 in-vitro ADAARN c1n[nH]cc1C1CCC1 334163818 169486630 /nfs/dbraw/zinc/48/66/30/169486630.db2.gz JKZYXRFQHRMMKY-UHFFFAOYSA-N 0 0 122.171 1.677 50 0 ADAARN c1nc2c(s1)COCC2 39134679 169488068 /nfs/dbraw/zinc/48/80/68/169488068.db2.gz HCJNMIIEYLJYGH-UHFFFAOYSA-N 0 0 141.195 1.216 50 0 ADAARN c1ncc(C2OCCO2)s1 44231170 169489585 /nfs/dbraw/zinc/48/95/85/169489585.db2.gz RAJAQBUOYQZUEW-UHFFFAOYSA-N 0 0 157.194 1.189 50 0 in-vitro ADAARN c1nc2sc3c(n2n1)CCCC3 1399599 169489625 /nfs/dbraw/zinc/48/96/25/169489625.db2.gz GKYNUESSPLBUJZ-UHFFFAOYSA-N 0 0 179.248 1.670 50 0 ADAARN c1ncn(C2CCCC2)n1 84728355 169490676 /nfs/dbraw/zinc/49/06/76/169490676.db2.gz ZOCNEMZVMBEANK-UHFFFAOYSA-N 0 0 137.186 1.393 50 0 ADAARN O=S1(=O)Cc2ccc(F)cc2N1 141258105 344004824 /nfs/dbraw/zinc/00/48/24/344004824.db2.gz ZPSHATZVADDRFC-UHFFFAOYSA-N 0 0 187.195 1.081 50 0 ADAARN COC(=O)c1ccc(C(C)=O)cc1C 140395305 344000077 /nfs/dbraw/zinc/00/00/77/344000077.db2.gz JPGRRURDXMILEX-UHFFFAOYSA-N 0 0 192.214 1.984 50 0 ADAARN CN1C(=O)CCCc2ccccc21 39284994 171078474 /nfs/dbraw/zinc/07/84/74/171078474.db2.gz ZWFBAQAIVGHQLF-UHFFFAOYSA-N 0 0 175.231 1.986 50 0 in-vitro ADAARN NC(=O)c1cc2ccccc2o1 54923 170990544 /nfs/dbraw/zinc/99/05/44/170990544.db2.gz QHKJIJXBJCOABP-UHFFFAOYSA-N 0 0 161.160 1.532 50 0 ADAARN COc1ccc(O)cc1 1684 170990595 /nfs/dbraw/zinc/99/05/95/170990595.db2.gz NWVVVBRKAWDGAB-UHFFFAOYSA-N 0 0 124.139 1.401 50 0 endogenous,world ADAARN CC(=O)Nc1ccccc1N 39703 170990976 /nfs/dbraw/zinc/99/09/76/170990976.db2.gz MPXAYYWSDIKNTP-UHFFFAOYSA-N 0 0 150.181 1.227 50 0 in-vitro ADAARN NC(=O)c1cc2cc(F)ccc2[nH]1 142486 170991384 /nfs/dbraw/zinc/99/13/84/170991384.db2.gz UHLRXRARAVQXRV-UHFFFAOYSA-N 0 0 178.166 1.406 50 0 ADAARN CC(=O)CCC(=O)c1ccco1 112645 170991437 /nfs/dbraw/zinc/99/14/37/170991437.db2.gz VUPORCYUDRXENX-UHFFFAOYSA-N 0 0 166.176 1.832 50 0 ADAARN NC(=O)c1sccc1Cl 82222 170991501 /nfs/dbraw/zinc/99/15/01/170991501.db2.gz PUKKVMZZENXNSR-UHFFFAOYSA-N 0 0 161.613 1.500 50 0 ADAARN CC1(C)OC(=O)N(C2CC2)[C@@]1(C)O 90617 170991619 /nfs/dbraw/zinc/99/16/19/170991619.db2.gz DTKDDIWZQYVBNB-VIFPVBQESA-N 0 0 185.223 1.088 50 0 ADAARN c1cncc(Cn2cccc2)c1 74128 170991636 /nfs/dbraw/zinc/99/16/36/170991636.db2.gz PJVWPGGKILHMKW-UHFFFAOYSA-N 0 0 158.204 1.931 50 0 in-vitro ADAARN O=c1oc(-c2cccs2)ns1 76468 170991646 /nfs/dbraw/zinc/99/16/46/170991646.db2.gz IIXKCGMYZMLVGU-UHFFFAOYSA-N 0 0 185.229 1.825 50 0 ADAARN Cc1ccccc1C(=O)NC#N 101448 170991733 /nfs/dbraw/zinc/99/17/33/170991733.db2.gz OARPGCYYKTZRCW-UHFFFAOYSA-N 0 0 160.176 1.206 50 0 ADAARN Cc1ccnc(N2C(=O)CCC2=O)c1 104021 170991738 /nfs/dbraw/zinc/99/17/38/170991738.db2.gz VQXOORJPIMINNV-UHFFFAOYSA-N 0 0 190.202 1.043 50 0 ADAARN NC(=O)c1ccccc1Cl 152952 170991966 /nfs/dbraw/zinc/99/19/66/170991966.db2.gz RBGDLYUEXLWQBZ-UHFFFAOYSA-N 0 0 155.584 1.439 50 0 in-vitro ADAARN Cc1ccccc1NC(N)=O 156493 170991981 /nfs/dbraw/zinc/99/19/81/170991981.db2.gz BLSVCHHBHKGCSQ-UHFFFAOYSA-N 0 0 150.181 1.486 50 0 in-vitro ADAARN CC(=O)Nc1cccc(C)c1 153024 170992070 /nfs/dbraw/zinc/99/20/70/170992070.db2.gz ALMHSXDYCFOZQD-UHFFFAOYSA-N 0 0 149.193 1.953 50 0 in-vitro ADAARN CC(=O)Nc1cc(N)ccc1C 152510 170992132 /nfs/dbraw/zinc/99/21/32/170992132.db2.gz UAZGSMMESOKKQZ-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 ADAARN Nc1ccc(F)cc1F 157573 170992146 /nfs/dbraw/zinc/99/21/46/170992146.db2.gz CEPCPXLLFXPZGW-UHFFFAOYSA-N 0 0 129.109 1.547 50 0 in-vitro ADAARN O=Cc1ccccc1F 157161 170992295 /nfs/dbraw/zinc/99/22/95/170992295.db2.gz ZWDVQMVZZYIAHO-UHFFFAOYSA-N 0 0 124.114 1.638 50 0 ADAARN [O-][n+]1cccc2ccccc21 157019 170992379 /nfs/dbraw/zinc/99/23/79/170992379.db2.gz GIIWGCBLYNDKBO-UHFFFAOYSA-N 0 0 145.161 1.473 50 0 in-vitro ADAARN NC(=O)c1cccc(F)c1F 156163 170992414 /nfs/dbraw/zinc/99/24/14/170992414.db2.gz DDAINDMVKSETGF-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN CCOC(=O)Cc1ccncc1 157105 170992427 /nfs/dbraw/zinc/99/24/27/170992427.db2.gz QVLJLWHOILVHJJ-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 in-vitro ADAARN COc1ccccc1NC(N)=O 160903 170992717 /nfs/dbraw/zinc/99/27/17/170992717.db2.gz IABLBGQNBFMFFZ-UHFFFAOYSA-N 0 0 166.180 1.186 50 0 in-vitro ADAARN CC(=O)OC(OC(C)=O)c1ccco1 165446 170992790 /nfs/dbraw/zinc/99/27/90/170992790.db2.gz NHOCEIKFQXQFMX-UHFFFAOYSA-N 0 0 198.174 1.404 50 0 ADAARN [S-]c1ccccc1C1=[NH+]CCCN1 168927 170992807 /nfs/dbraw/zinc/99/28/07/170992807.db2.gz DUHDUYRXLGSMLQ-UHFFFAOYSA-N 0 0 192.287 1.715 50 0 ADAARN COc1ccc(O)c(C(C)=O)c1 160317 170992875 /nfs/dbraw/zinc/99/28/75/170992875.db2.gz MLIBGOFSXXWRIY-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 biogenic ADAARN Cc1ccccc1[C@H]([NH3+])CC(=O)[O-] 170072 170992889 /nfs/dbraw/zinc/99/28/89/170992889.db2.gz GORGZFRGYDIRJA-SECBINFHSA-N 0 0 179.219 1.470 50 0 ADAARN COC(=O)c1c(C)cc(=O)oc1C 175087 170992931 /nfs/dbraw/zinc/99/29/31/170992931.db2.gz VLYBFLKIZIACQH-UHFFFAOYSA-N 0 0 182.175 1.043 50 0 biogenic,in-vitro ADAARN NC(=S)c1cccc(Cl)c1 166071 170992951 /nfs/dbraw/zinc/99/29/51/170992951.db2.gz OQEBJXXIPHYYEG-UHFFFAOYSA-N 0 0 171.652 1.974 50 0 in-vitro ADAARN Cc1ccccc1[C@@H]1CNC(=O)C1 178844 170992976 /nfs/dbraw/zinc/99/29/76/170992976.db2.gz SULSTGCMRTVOSL-VIFPVBQESA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN NC(=O)c1cc(Cl)cnc1Cl 166668 170993007 /nfs/dbraw/zinc/99/30/07/170993007.db2.gz ZFKLQPMSJKTZDR-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN Oc1ccc(F)cc1F 164410 170993078 /nfs/dbraw/zinc/99/30/78/170993078.db2.gz NVWVWEWVLBKPSM-UHFFFAOYSA-N 0 0 130.093 1.670 50 0 in-vitro ADAARN NC(=S)C1=Cc2ccccc2OC1 159003 170993082 /nfs/dbraw/zinc/99/30/82/170993082.db2.gz KANWCAMIRWAFHH-UHFFFAOYSA-N 0 0 191.255 1.749 50 0 ADAARN Cc1ccccc1NC(=O)NC(N)=O 217637 170993406 /nfs/dbraw/zinc/99/34/06/170993406.db2.gz DMKYBRDYPRYDCF-UHFFFAOYSA-N 0 0 193.206 1.195 50 0 ADAARN [O-][n+]1ccc2ccccc2c1 331728 170993488 /nfs/dbraw/zinc/99/34/88/170993488.db2.gz RZIAABRFQASVSW-UHFFFAOYSA-N 0 0 145.161 1.473 50 0 in-vitro ADAARN CC(=O)Nc1ccc2nsnc2c1 258308 170993492 /nfs/dbraw/zinc/99/34/92/170993492.db2.gz DCJCIZAANYCYFG-UHFFFAOYSA-N 0 0 193.231 1.650 50 0 ADAARN Cc1ccccc1C(N)=S 330198 170993510 /nfs/dbraw/zinc/99/35/10/170993510.db2.gz DEFUMLHLEJNWIO-UHFFFAOYSA-N 0 0 151.234 1.629 50 0 in-vitro ADAARN Cc1ccc(Br)c[n+]1[O-] 330886 170993629 /nfs/dbraw/zinc/99/36/29/170993629.db2.gz NEEHOROWKICRQK-UHFFFAOYSA-N 0 0 188.024 1.391 50 0 in-vitro ADAARN O=c1c2ccccc2nc2n1CCC2 226366 170993658 /nfs/dbraw/zinc/99/36/58/170993658.db2.gz VARHXCYGZKSOOO-UHFFFAOYSA-N 0 0 186.214 1.343 50 0 biogenic,in-vitro ADAARN CC(=O)Nc1cccc(N(C)C)c1 288823 170993720 /nfs/dbraw/zinc/99/37/20/170993720.db2.gz MHGIJXSAUHOIDU-UHFFFAOYSA-N 0 0 178.235 1.711 50 0 ADAARN COc1ccc2[nH]cc(C=O)c2c1 286557 170993721 /nfs/dbraw/zinc/99/37/21/170993721.db2.gz TUWARWGEOHQXCO-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 biogenic,in-vitro ADAARN CC(=O)Nc1c(C)ccc(N)c1C 381908 170993892 /nfs/dbraw/zinc/99/38/92/170993892.db2.gz XBXZREDVMSYCOS-UHFFFAOYSA-N 0 0 178.235 1.844 50 0 in-vitro ADAARN CC(=O)Nc1cccc(C(C)=O)c1 363261 170994057 /nfs/dbraw/zinc/99/40/57/170994057.db2.gz AFZTYHRVDOKRKV-UHFFFAOYSA-N 0 0 177.203 1.848 50 0 in-vitro ADAARN Nc1ccc(Cl)c(N)c1 388158 170994082 /nfs/dbraw/zinc/99/40/82/170994082.db2.gz ZWUBBMDHSZDNTA-UHFFFAOYSA-N 0 0 142.589 1.504 50 0 in-vitro ADAARN CC(=O)Nc1cccc(NC(N)=O)c1 349236 170994137 /nfs/dbraw/zinc/99/41/37/170994137.db2.gz GVNXANNAMKHSRF-UHFFFAOYSA-N 0 0 193.206 1.136 50 0 ADAARN COc1ccc(OC#N)cc1 369358 170994148 /nfs/dbraw/zinc/99/41/48/170994148.db2.gz RFXSQXFVJCZAMW-UHFFFAOYSA-N 0 0 149.149 1.555 50 0 in-vitro ADAARN [O-][n+]1ccc(C2CC2)cc1 369302 170994251 /nfs/dbraw/zinc/99/42/51/170994251.db2.gz YXJKPNWMVRQFAN-UHFFFAOYSA-N 0 0 135.166 1.197 50 0 ADAARN C[S@@](=O)c1cccc(N)c1 336010 170994326 /nfs/dbraw/zinc/99/43/26/170994326.db2.gz TUAYUJJUGBNFHP-JTQLQIEISA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN CC(=O)OCC(=O)c1ccccc1 394924 170994636 /nfs/dbraw/zinc/99/46/36/170994636.db2.gz BGAXCPSNMHVHJC-UHFFFAOYSA-N 0 0 178.187 1.432 50 0 ADAARN O=c1oc(-c2ccccc2)ns1 389752 170994707 /nfs/dbraw/zinc/99/47/07/170994707.db2.gz NDAURKDIFHXVHE-UHFFFAOYSA-N 0 0 179.200 1.763 50 0 ADAARN CCOC(=O)Cc1cccs1 409164 170995053 /nfs/dbraw/zinc/99/50/53/170995053.db2.gz QSUANHXENVRFDN-UHFFFAOYSA-N 0 0 170.233 1.854 50 0 in-vitro ADAARN CCOC(=O)Cc1ccsc1 409165 170995248 /nfs/dbraw/zinc/99/52/48/170995248.db2.gz FZBNQIWPYCUPAP-UHFFFAOYSA-N 0 0 170.233 1.854 50 0 ADAARN c1cc(C2CCOCC2)ccn1 410243 170995376 /nfs/dbraw/zinc/99/53/76/170995376.db2.gz AKUXCQRVEFNNCG-UHFFFAOYSA-N 0 0 163.220 1.976 50 0 ADAARN NC(=O)c1ccc(Cl)c(N)c1 404097 170995619 /nfs/dbraw/zinc/99/56/19/170995619.db2.gz QHMDKGRWJVOUFU-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN O=c1sc2ccccc2n1CO 405675 170995623 /nfs/dbraw/zinc/99/56/23/170995623.db2.gz QGEJJONTBKAEKC-UHFFFAOYSA-N 0 0 181.216 1.013 50 0 ADAARN CC(=O)NC1C(=O)Nc2ccccc21 406646 170995658 /nfs/dbraw/zinc/99/56/58/170995658.db2.gz DZEWJTIGRJWVQG-UHFFFAOYSA-N 0 0 190.202 1.832 50 0 in-vitro ADAARN COc1ccccc1C[C@H](C)O 407063 170995662 /nfs/dbraw/zinc/99/56/62/170995662.db2.gz ROVATSABYKBNCG-QMMMGPOBSA-N 0 0 166.220 1.619 50 0 in-vitro ADAARN O=c1cc(-c2ccc(F)cc2)[nH][nH]1 969452 170995694 /nfs/dbraw/zinc/99/56/94/170995694.db2.gz JNAVDEVLXWZSMI-UHFFFAOYSA-N 0 0 178.166 1.921 50 0 ADAARN NC(=O)c1cnccc1C(F)(F)F 1042901 170995715 /nfs/dbraw/zinc/99/57/15/170995715.db2.gz JUIWZYBJXUPIKF-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 ADAARN Brc1cc[nH]n1 967346 170996008 /nfs/dbraw/zinc/99/60/08/170996008.db2.gz XHZWFUVEKDDQPF-UHFFFAOYSA-N 0 0 146.975 1.172 50 0 ADAARN O=Cc1cccn1-c1ccc(O)cc1 780209 170996074 /nfs/dbraw/zinc/99/60/74/170996074.db2.gz NROKDIKTPVGYEO-UHFFFAOYSA-N 0 0 187.198 1.995 50 0 ADAARN Cc1ccccc1C=O 896726 170996318 /nfs/dbraw/zinc/99/63/18/170996318.db2.gz BTFQKIATRPGRBS-UHFFFAOYSA-N 0 0 120.151 1.808 50 0 endogenous,in-man ADAARN Nc1n[nH]cc1-c1ccsc1 1390239 170996573 /nfs/dbraw/zinc/99/65/73/170996573.db2.gz NFNFJQYDRLAREK-UHFFFAOYSA-N 0 0 165.221 1.720 50 0 ADAARN CC1(C)COC1 1420535 170996624 /nfs/dbraw/zinc/99/66/24/170996624.db2.gz RVGLUKRYMXEQAH-UHFFFAOYSA-N 0 0 86.134 1.043 50 0 ADAARN CC1(C)[C@H]2CC(=O)[C@@](C)(O)[C@@H]1C2 1081168 170996729 /nfs/dbraw/zinc/99/67/29/170996729.db2.gz VZRRCQOUNSHSGB-XSSZXYGBSA-N 0 0 168.236 1.373 50 0 in-vitro ADAARN O=c1oc2ccccc2o1 1090559 170996749 /nfs/dbraw/zinc/99/67/49/170996749.db2.gz NZPSDGIEKAQVEZ-UHFFFAOYSA-N 0 0 136.106 1.386 50 0 ADAARN O=S1(=O)C=C[C@@H](c2ccccc2)C1 1236546 170997164 /nfs/dbraw/zinc/99/71/64/170997164.db2.gz GMEWRVSTRDCOQR-SNVBAGLBSA-N 0 0 194.255 1.712 50 0 in-vitro ADAARN O=c1c(=O)c2cccc3cccc1c32 1529526 170997306 /nfs/dbraw/zinc/99/73/06/170997306.db2.gz AFPRJLBZLPBTPZ-UHFFFAOYSA-N 0 0 182.178 1.589 50 0 in-vivo ADAARN NC(=O)c1ccc2cccc(O)c2n1 1510406 170997370 /nfs/dbraw/zinc/99/73/70/170997370.db2.gz SDLPADBAAMHWQB-UHFFFAOYSA-N 0 0 188.186 1.039 50 0 in-vitro ADAARN CCSCC 1529401 170997569 /nfs/dbraw/zinc/99/75/69/170997569.db2.gz LJSQFQKUNVCTIA-UHFFFAOYSA-N 0 0 90.191 1.759 50 0 endogenous,in-man ADAARN OC/C=C/c1ccccc1 1529427 170997721 /nfs/dbraw/zinc/99/77/21/170997721.db2.gz OOCCDEMITAIZTP-QPJJXVBHSA-N 0 0 134.178 1.692 50 0 endogenous,in-man ADAARN C[C@H]1CC(c2ccccc2)=NN1C=O 1514969 170997751 /nfs/dbraw/zinc/99/77/51/170997751.db2.gz AALJVZPRLNCKCD-VIFPVBQESA-N 0 0 188.230 1.641 50 0 ADAARN c1ccc(CCC2OCCO2)cc1 1595722 170998389 /nfs/dbraw/zinc/99/83/89/170998389.db2.gz LEBHHJDUAJKLKG-UHFFFAOYSA-N 0 0 178.231 1.992 50 0 ADAARN CCCOC(=O)C(C)C 1599379 170998400 /nfs/dbraw/zinc/99/84/00/170998400.db2.gz AZFUASHXSOTBNU-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CC(=O)C(C)(C)Br 1594581 170998548 /nfs/dbraw/zinc/99/85/48/170998548.db2.gz XHCWDDGZFBAXRT-UHFFFAOYSA-N 0 0 165.030 1.749 50 0 in-vitro ADAARN COc1ccccc1C(C)=O 1602584 170998588 /nfs/dbraw/zinc/99/85/88/170998588.db2.gz DWPLEOPKBWNPQV-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 endogenous,in-man ADAARN c1ccc(C2=NCCCO2)cc1 1619114 170998840 /nfs/dbraw/zinc/99/88/40/170998840.db2.gz GUXASSGFGULBAX-UHFFFAOYSA-N 0 0 161.204 1.854 50 0 ADAARN O=C(OCC1CC1)C(F)(F)F 1638461 170999082 /nfs/dbraw/zinc/99/90/82/170999082.db2.gz RLIMBTWAKZSVBW-UHFFFAOYSA-N 0 0 168.114 1.502 50 0 ADAARN CCOC(=O)Cc1ccc(OC)cc1 1615238 170999132 /nfs/dbraw/zinc/99/91/32/170999132.db2.gz DOCCDOCIYYDLGJ-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 in-vitro ADAARN c1cncc(C2OCCO2)c1 1644761 170999154 /nfs/dbraw/zinc/99/91/54/170999154.db2.gz JOABOGUAKIFOQA-UHFFFAOYSA-N 0 0 151.165 1.127 50 0 ADAARN CC(C)(O)C(F)(F)F 1666904 170999619 /nfs/dbraw/zinc/99/96/19/170999619.db2.gz OCGWWLDZAFOHGD-UHFFFAOYSA-N 0 0 128.093 1.320 50 0 in-vitro ADAARN OCCCOc1ccccc1 1674315 170999941 /nfs/dbraw/zinc/99/99/41/170999941.db2.gz AWVDYRFLCAZENH-UHFFFAOYSA-N 0 0 152.193 1.448 50 0 in-vitro ADAARN C/C=C/C(=O)OC(C)C 1683526 171000075 /nfs/dbraw/zinc/00/00/75/171000075.db2.gz AABBHSMFGKYLKE-SNAWJCMRSA-N 0 0 128.171 1.514 50 0 in-vitro ADAARN C/C=C(/C)C(=O)OC 1685701 171000121 /nfs/dbraw/zinc/00/01/21/171000121.db2.gz YYJWBYNQJLBIGS-PLNGDYQASA-N 0 0 114.144 1.126 50 0 ADAARN COc1ccc(OC(C)=O)cc1 1675907 171000154 /nfs/dbraw/zinc/00/01/54/171000154.db2.gz YAPCNXGBNRDBIW-UHFFFAOYSA-N 0 0 166.176 1.621 50 0 in-vitro ADAARN CC(C)C(=O)C(F)(F)F 1675528 171000169 /nfs/dbraw/zinc/00/01/69/171000169.db2.gz NLCCAFQWEKMQLM-UHFFFAOYSA-N 0 0 140.104 1.774 50 0 in-vitro ADAARN CC(=O)C(=C(C)O)C(C)(C)C 1680183 171000228 /nfs/dbraw/zinc/00/02/28/171000228.db2.gz YTSTYSFZVKPLAT-UHFFFAOYSA-N 0 0 156.225 1.827 50 0 ADAARN CCCOC(=O)CCC(C)=O 1680431 171000289 /nfs/dbraw/zinc/00/02/89/171000289.db2.gz QOSMNYMQXIVWKY-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 endogenous,in-man ADAARN C/C=C/C(=O)OCC 1680395 171000325 /nfs/dbraw/zinc/00/03/25/171000325.db2.gz ZFDIRQKJPRINOQ-HWKANZROSA-N 0 0 114.144 1.126 50 0 in-vitro ADAARN CC(=O)OC1CCCC1 1686420 171000382 /nfs/dbraw/zinc/00/03/82/171000382.db2.gz YFPCLQKFNXUAAK-UHFFFAOYSA-N 0 0 128.171 1.492 50 0 ADAARN CC(=O)Nc1cccc(NC(C)=O)c1 1683366 171000433 /nfs/dbraw/zinc/00/04/33/171000433.db2.gz UQVKNKXDSWRQJE-UHFFFAOYSA-N 0 0 192.218 1.603 50 0 ADAARN CC(C)(O)C1CCCC1 1676554 171000438 /nfs/dbraw/zinc/00/04/38/171000438.db2.gz PEYUSJVZHOLNDG-UHFFFAOYSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC(C)(O)C1(O)CCCC1 1674675 171000530 /nfs/dbraw/zinc/00/05/30/171000530.db2.gz DMPFIPJASXNDQL-UHFFFAOYSA-N 0 0 144.214 1.062 50 0 ADAARN Fc1cc(F)c2n[nH]nc2c1 1678906 171000542 /nfs/dbraw/zinc/00/05/42/171000542.db2.gz WWDQELZQQFCUOG-UHFFFAOYSA-N 0 0 155.107 1.236 50 0 in-vitro ADAARN CC(=O)OCCCCCOC(C)=O 1684713 171000553 /nfs/dbraw/zinc/00/05/53/171000553.db2.gz PIJBVCVBCQOWMM-UHFFFAOYSA-N 0 0 188.223 1.283 50 0 ADAARN CCSCCC(=O)OC 1678135 171000573 /nfs/dbraw/zinc/00/05/73/171000573.db2.gz HKZAEFYOTHDMNN-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 in-vitro ADAARN Nc1c(Cl)nc[nH]c1=S 1682353 171000575 /nfs/dbraw/zinc/00/05/75/171000575.db2.gz VEHPZWYCFFRGFK-UHFFFAOYSA-N 0 0 161.617 1.375 50 0 in-vitro ADAARN CC(=O)OCCOc1ccccc1 1693603 171000815 /nfs/dbraw/zinc/00/08/15/171000815.db2.gz WHFKYDMBUMLWDA-UHFFFAOYSA-N 0 0 180.203 1.629 50 0 in-vitro ADAARN OCCSc1ccccc1 1688726 171000873 /nfs/dbraw/zinc/00/08/73/171000873.db2.gz KWWZHCSQVRVQGF-UHFFFAOYSA-N 0 0 154.234 1.771 50 0 in-vitro ADAARN CCCCOC(=O)C(F)(F)F 1713566 171001204 /nfs/dbraw/zinc/00/12/04/171001204.db2.gz CLDYDTBRUJPBGU-UHFFFAOYSA-N 0 0 170.130 1.892 50 0 in-vitro ADAARN Cc1ccccc1N 1706910 171001589 /nfs/dbraw/zinc/00/15/89/171001589.db2.gz RNVCVTLRINQCPJ-UHFFFAOYSA-N 0 0 107.156 1.577 50 0 biogenic,in-man ADAARN COC(=O)[C@@H]1CCN1C(C)(C)C 1709787 171001602 /nfs/dbraw/zinc/00/16/02/171001602.db2.gz ZNMJVYVCCXSTAT-ZETCQYMHSA-N 0 0 171.240 1.032 50 0 in-vitro ADAARN Cc1ccccc1C(=O)C=O 1716587 171001669 /nfs/dbraw/zinc/00/16/69/171001669.db2.gz ILRFLXHICGHRIN-UHFFFAOYSA-N 0 0 148.161 1.377 50 0 in-vitro ADAARN CCCCOC(=O)CCC(C)=O 1718840 171001929 /nfs/dbraw/zinc/00/19/29/171001929.db2.gz ISBWNEKJSSLXOD-UHFFFAOYSA-N 0 0 172.224 1.699 50 0 endogenous,in-man ADAARN O=S1(=O)C2CCCC1CCC2 1721988 171001932 /nfs/dbraw/zinc/00/19/32/171001932.db2.gz ZGPMRVKNTCKLBF-UHFFFAOYSA-N 0 0 174.265 1.506 50 0 ADAARN CC(C)(O)C1CC1 1730028 171002132 /nfs/dbraw/zinc/00/21/32/171002132.db2.gz ITQVACMQJLOIDS-UHFFFAOYSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CCOC(=O)Cc1cccc(C)n1 1734557 171002163 /nfs/dbraw/zinc/00/21/63/171002163.db2.gz AJXKDBXXGPKKPN-UHFFFAOYSA-N 0 0 179.219 1.496 50 0 in-vitro ADAARN CCOC(=O)Cc1ccnc(C)c1 1734555 171002169 /nfs/dbraw/zinc/00/21/69/171002169.db2.gz CXFBWADZFNIQMP-UHFFFAOYSA-N 0 0 179.219 1.496 50 0 ADAARN CC(=O)Nc1cccc(CO)c1 1730696 171002360 /nfs/dbraw/zinc/00/23/60/171002360.db2.gz WIXYDGUCWPQDPW-UHFFFAOYSA-N 0 0 165.192 1.137 50 0 in-vitro ADAARN CCC/C=C/CO 1726893 171002393 /nfs/dbraw/zinc/00/23/93/171002393.db2.gz ZCHHRLHTBGRGOT-SNAWJCMRSA-N 0 0 100.161 1.335 50 0 endogenous,in-man ADAARN O=Cc1ccc(C=O)cc1 1729595 171002397 /nfs/dbraw/zinc/00/23/97/171002397.db2.gz KUCOHFSKRZZVRO-UHFFFAOYSA-N 0 0 134.134 1.312 50 0 in-vitro ADAARN O=Cc1ccccc1C=O 1729594 171002403 /nfs/dbraw/zinc/00/24/03/171002403.db2.gz ZWLUXSQADUDCSB-UHFFFAOYSA-N 0 0 134.134 1.312 50 0 in-man ADAARN CC(=O)Nc1ccccc1C(C)=O 1724530 171002425 /nfs/dbraw/zinc/00/24/25/171002425.db2.gz YSZGCNKBKQQPAH-UHFFFAOYSA-N 0 0 177.203 1.848 50 0 in-vitro ADAARN CC(=O)Nc1cccc(C=O)c1 1736774 171002428 /nfs/dbraw/zinc/00/24/28/171002428.db2.gz KBKWZUVMKBNTFP-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 in-vitro ADAARN CNc1ccc(F)cc1 1847398 171002538 /nfs/dbraw/zinc/00/25/38/171002538.db2.gz VLWRKVBQUANIGI-UHFFFAOYSA-N 0 0 125.146 1.867 50 0 in-vitro ADAARN CC/C=C/CCOC(=O)[C@@H](C)O 1850250 171002587 /nfs/dbraw/zinc/00/25/87/171002587.db2.gz NNLLMULULOBXBY-WTSVBCDHSA-N 0 0 172.224 1.267 50 0 ADAARN CC(=O)C(=O)Nc1ccccc1 1767847 171002618 /nfs/dbraw/zinc/00/26/18/171002618.db2.gz VOKLUGVCKPXDJE-UHFFFAOYSA-N 0 0 163.176 1.214 50 0 ADAARN O=C1NC(=O)C2(CCCCCCC2)N1 1848201 171002673 /nfs/dbraw/zinc/00/26/73/171002673.db2.gz NMKBJKPVCZJVTI-UHFFFAOYSA-N 0 0 196.250 1.309 50 0 in-vitro ADAARN Cc1ccccc1C(=O)N(C)C 1768444 171002725 /nfs/dbraw/zinc/00/27/25/171002725.db2.gz LVALCNRQGAWRFC-UHFFFAOYSA-N 0 0 163.220 1.697 50 0 ADAARN CCC/C=C/CCO 1841420 171002747 /nfs/dbraw/zinc/00/27/47/171002747.db2.gz SDZQUCJFTUULJX-SNAWJCMRSA-N 0 0 114.188 1.725 50 0 biogenic,in-vitro ADAARN CC/C=C/CCOC(=O)[C@H](C)O 1850257 171002751 /nfs/dbraw/zinc/00/27/51/171002751.db2.gz NNLLMULULOBXBY-ZJELKQJVSA-N 0 0 172.224 1.267 50 0 ADAARN O=c1oc(Cl)c(Cl)o1 1760794 171002758 /nfs/dbraw/zinc/00/27/58/171002758.db2.gz ZOMMNILHOVWSGP-UHFFFAOYSA-N 0 0 154.936 1.540 50 0 ADAARN Oc1cccc2c1CCC2 1847232 171002772 /nfs/dbraw/zinc/00/27/72/171002772.db2.gz DPHNJPUOMLRELT-UHFFFAOYSA-N 0 0 134.178 1.881 50 0 in-vitro ADAARN CC(C)(O)C(F)(F)C(F)F 1760800 171002787 /nfs/dbraw/zinc/00/27/87/171002787.db2.gz NCMPMCXQKBZXGI-UHFFFAOYSA-N 0 0 160.110 1.658 50 0 ADAARN OC[C@@H]1C[C@@H]1c1ccccc1 1767920 171002834 /nfs/dbraw/zinc/00/28/34/171002834.db2.gz CEZOORGGKZLLAO-VHSXEESVSA-N 0 0 148.205 1.782 50 0 ADAARN COC1=CCC=CC1 1840966 171002947 /nfs/dbraw/zinc/00/29/47/171002947.db2.gz RGXIXVNKYUAKHS-UHFFFAOYSA-N 0 0 110.156 1.867 50 0 in-vitro ADAARN CC1(C)COCOC1 1845608 171002962 /nfs/dbraw/zinc/00/29/62/171002962.db2.gz QDCJIPFNVBDLRH-UHFFFAOYSA-N 0 0 116.160 1.017 50 0 in-vitro ADAARN CCN1C(=O)C(=O)c2ccccc21 1764478 171003001 /nfs/dbraw/zinc/00/30/01/171003001.db2.gz ORYSFKVWQQMDAX-UHFFFAOYSA-N 0 0 175.187 1.236 50 0 in-vitro ADAARN c1cnc2c(c1)CCC2 1846564 171003035 /nfs/dbraw/zinc/00/30/35/171003035.db2.gz KRNSYSYRLQDHDK-UHFFFAOYSA-N 0 0 119.167 1.570 50 0 in-vitro ADAARN CC(C)=C1C(=O)OC(C)(C)OC1=O 1841353 171003112 /nfs/dbraw/zinc/00/31/12/171003112.db2.gz XPGWFAZUEHWZIR-UHFFFAOYSA-N 0 0 184.191 1.159 50 0 ADAARN O=C(OCC(F)(F)F)C(F)(F)F 1847450 171003124 /nfs/dbraw/zinc/00/31/24/171003124.db2.gz ZKUJOCJJXCPCFS-UHFFFAOYSA-N 0 0 196.046 1.654 50 0 in-vitro ADAARN CCCCOC(=O)CF 1847502 171003126 /nfs/dbraw/zinc/00/31/26/171003126.db2.gz FZXXGBGMLALCIH-UHFFFAOYSA-N 0 0 134.150 1.299 50 0 in-vitro ADAARN O=C([O-])C[C@@H]1[NH2+]CCc2ccccc21 1792748 171003128 /nfs/dbraw/zinc/00/31/28/171003128.db2.gz BUAVPRGEIAVFBF-JTQLQIEISA-N 0 0 191.230 1.348 50 0 in-vitro ADAARN c1cc(C2OCCO2)cs1 1763594 171003132 /nfs/dbraw/zinc/00/31/32/171003132.db2.gz VOJKCZSSUHBMKS-UHFFFAOYSA-N 0 0 156.206 1.794 50 0 in-vitro ADAARN C[NH+](C)[C@@H](C(=O)[O-])c1ccccc1 1763541 171003140 /nfs/dbraw/zinc/00/31/40/171003140.db2.gz MLOBRLOZPSSKKO-SECBINFHSA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN ClC1(Cl)CC1 1841434 171003148 /nfs/dbraw/zinc/00/31/48/171003148.db2.gz MZJYQXPULRLGCA-UHFFFAOYSA-N 0 0 110.971 1.954 50 0 ADAARN COC1=CC=CCC1 1841394 171003151 /nfs/dbraw/zinc/00/31/51/171003151.db2.gz LNRUJSUKKBJFOM-UHFFFAOYSA-N 0 0 110.156 1.867 50 0 ADAARN CC1(C)OC(=O)OC1(C)C 2016732 171003224 /nfs/dbraw/zinc/00/32/24/171003224.db2.gz DYPGZYRIXGVXRD-UHFFFAOYSA-N 0 0 144.170 1.710 50 0 ADAARN Cc1ccccc1S(=O)(=O)N(C)C 1872797 171003352 /nfs/dbraw/zinc/00/33/52/171003352.db2.gz IGJZFKODGSWBBQ-UHFFFAOYSA-N 0 0 199.275 1.245 50 0 ADAARN C/C=C/C(=O)OCC(C)C 1850965 171003374 /nfs/dbraw/zinc/00/33/74/171003374.db2.gz XDOWKOALJBOBBL-SNAWJCMRSA-N 0 0 142.198 1.762 50 0 ADAARN CC/C=C/CCOC=O 2010172 171003463 /nfs/dbraw/zinc/00/34/63/171003463.db2.gz XJHQVZQZUGLZLS-ONEGZZNKSA-N 0 0 128.171 1.516 50 0 ADAARN CC/C=C/CC(=O)OC 1850851 171003564 /nfs/dbraw/zinc/00/35/64/171003564.db2.gz XEAIHUDTEINXFG-SNAWJCMRSA-N 0 0 128.171 1.516 50 0 ADAARN C[C@@H]1OC(=O)c2ccccc21 2026697 171003590 /nfs/dbraw/zinc/00/35/90/171003590.db2.gz XJVDIMLQFRPIMP-LURJTMIESA-N 0 0 148.161 1.918 50 0 ADAARN CCO/C=C/C(=O)OCC 1867008 171003712 /nfs/dbraw/zinc/00/37/12/171003712.db2.gz ITQFPVUDTFABDH-AATRIKPKSA-N 0 0 144.170 1.100 50 0 in-vitro ADAARN C[C@H]1OC(=O)c2ccccc21 2026702 171003729 /nfs/dbraw/zinc/00/37/29/171003729.db2.gz XJVDIMLQFRPIMP-ZCFIWIBFSA-N 0 0 148.161 1.918 50 0 ADAARN CC/C=C/CC(=O)OCC 1850847 171003735 /nfs/dbraw/zinc/00/37/35/171003735.db2.gz VTSFIPHRNAESED-AATRIKPKSA-N 0 0 142.198 1.906 50 0 in-man,metabolite ADAARN NC(=S)CC(=O)Nc1ccccc1 2001314 171003753 /nfs/dbraw/zinc/00/37/53/171003753.db2.gz DDBQKNUNQJKLNS-UHFFFAOYSA-N 0 0 194.259 1.301 50 0 in-vitro ADAARN N#COc1ccccc1 2004401 171003767 /nfs/dbraw/zinc/00/37/67/171003767.db2.gz CWHFDTWZHFRTAB-UHFFFAOYSA-N 0 0 119.123 1.546 50 0 in-vitro ADAARN CC(C)OC(=O)C(C)C 2034380 171003892 /nfs/dbraw/zinc/00/38/92/171003892.db2.gz WVRPFQGZHKZCEB-UHFFFAOYSA-N 0 0 130.187 1.594 50 0 endogenous,in-man ADAARN NC(=O)c1ccc2ccccc2n1 2047701 171003962 /nfs/dbraw/zinc/00/39/62/171003962.db2.gz ZEXKKIXCRDTKBF-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 ADAARN CCCCOC 2031625 171004053 /nfs/dbraw/zinc/00/40/53/171004053.db2.gz CXBDYQVECUFKRK-UHFFFAOYSA-N 0 0 88.150 1.433 50 0 in-vitro ADAARN c1ccc(C2=NCCO2)cc1 2046049 171004075 /nfs/dbraw/zinc/00/40/75/171004075.db2.gz ZXTHWIZHGLNEPG-UHFFFAOYSA-N 0 0 147.177 1.463 50 0 in-vitro ADAARN C/C=C/Br 2034620 171004085 /nfs/dbraw/zinc/00/40/85/171004085.db2.gz NNQDMQVWOWCVEM-NSCUHMNNSA-N 0 0 120.977 1.915 50 0 in-vitro ADAARN CCCCOC(=O)C(C)C 2041165 171004098 /nfs/dbraw/zinc/00/40/98/171004098.db2.gz JSLCOZYBKYHZNL-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN c1cnc2cc[nH]c2c1 2040899 171004103 /nfs/dbraw/zinc/00/41/03/171004103.db2.gz XWIYUCRMWCHYJR-UHFFFAOYSA-N 0 0 118.139 1.563 50 0 in-vitro ADAARN CCCOC 2034778 171004130 /nfs/dbraw/zinc/00/41/30/171004130.db2.gz VNKYTQGIUYNRMY-UHFFFAOYSA-N 0 0 74.123 1.043 50 0 in-vitro ADAARN CN(C)c1nc(Cl)nc(Cl)n1 2038657 171004143 /nfs/dbraw/zinc/00/41/43/171004143.db2.gz ITRGRVVBODKGCW-UHFFFAOYSA-N 0 0 193.037 1.244 50 0 ADAARN CCCOC(=O)CCC 2041123 171004218 /nfs/dbraw/zinc/00/42/18/171004218.db2.gz HUAZGNHGCJGYNP-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN CC(=O)C[C@@H]1C=CCC1 2036659 171004223 /nfs/dbraw/zinc/00/42/23/171004223.db2.gz LHAJIBPLECWWQP-MRVPVSSYSA-N 0 0 124.183 1.932 50 0 in-vitro ADAARN CCC/C=C/COC(C)=O 2036101 171004247 /nfs/dbraw/zinc/00/42/47/171004247.db2.gz HRHOWZHRCRZVCU-AATRIKPKSA-N 0 0 142.198 1.906 50 0 endogenous,in-man ADAARN CC(=O)OCC(Cl)(Cl)Cl 2031655 171004267 /nfs/dbraw/zinc/00/42/67/171004267.db2.gz XHAXVDWUMCHTCY-UHFFFAOYSA-N 0 0 191.441 1.920 50 0 ADAARN CC/C=C/CCOC(C)=O 2038539 171004421 /nfs/dbraw/zinc/00/44/21/171004421.db2.gz NPFVOOAXDOBMCE-SNAWJCMRSA-N 0 0 142.198 1.906 50 0 endogenous,in-man ADAARN CC(=O)OCC=C(C)C 2039792 171004453 /nfs/dbraw/zinc/00/44/53/171004453.db2.gz XXIKYCPRDXIMQM-UHFFFAOYSA-N 0 0 128.171 1.516 50 0 endogenous,in-man ADAARN CN1C(=O)C(=O)c2cc(Cl)ccc21 2182546 171004515 /nfs/dbraw/zinc/00/45/15/171004515.db2.gz NJOPQQPDPYWFFA-UHFFFAOYSA-N 0 0 195.605 1.499 50 0 in-vitro ADAARN [O-][n+]1cccc2c1CCCC2 2243763 171004561 /nfs/dbraw/zinc/00/45/61/171004561.db2.gz FGGBJUOJAKQFRD-UHFFFAOYSA-N 0 0 149.193 1.199 50 0 in-vitro ADAARN OCCSc1ccc(Cl)cn1 2170051 171004589 /nfs/dbraw/zinc/00/45/89/171004589.db2.gz KLOJLJIHCJJDCT-UHFFFAOYSA-N 0 0 189.667 1.819 50 0 in-vitro ADAARN CCCCOC(=O)C(F)F 2242928 171004645 /nfs/dbraw/zinc/00/46/45/171004645.db2.gz GVBWFXWJTVAKMW-UHFFFAOYSA-N 0 0 152.140 1.595 50 0 in-vitro ADAARN CN(C)C(=O)C(Cl)(Cl)Cl 2168753 171004699 /nfs/dbraw/zinc/00/46/99/171004699.db2.gz WGBMKQSRUSKSOM-UHFFFAOYSA-N 0 0 190.457 1.445 50 0 in-vitro ADAARN CN(C)C(=O)C(C)(C)C 2168743 171004725 /nfs/dbraw/zinc/00/47/25/171004725.db2.gz RLVGHTRVYWUWSH-UHFFFAOYSA-N 0 0 129.203 1.121 50 0 in-vitro ADAARN CN(C)c1nc(Cl)ncc1F 2310790 171004730 /nfs/dbraw/zinc/00/47/30/171004730.db2.gz KFHFDFGUSBMVOF-UHFFFAOYSA-N 0 0 175.594 1.335 50 0 in-vitro ADAARN OC[C@@H]1C[C@@H]2C=C[C@H]1C2 2237155 171004765 /nfs/dbraw/zinc/00/47/65/171004765.db2.gz LUMNWCHHXDUKFI-CSMHCCOUSA-N 0 0 124.183 1.191 50 0 ADAARN OC(C1CC1)C1CC1 2162270 171004835 /nfs/dbraw/zinc/00/48/35/171004835.db2.gz PIXLZMHERIHLJL-UHFFFAOYSA-N 0 0 112.172 1.167 50 0 in-vitro ADAARN Oc1cccc([S-])c1 2244168 171004925 /nfs/dbraw/zinc/00/49/25/171004925.db2.gz DOFIAZGYBIBEGI-UHFFFAOYSA-N 0 0 126.180 1.681 50 0 in-vitro ADAARN CC(C)N(C(C)C)[N+](=O)[O-] 2173725 171005002 /nfs/dbraw/zinc/00/50/02/171005002.db2.gz NNTWPXAZILBWAG-UHFFFAOYSA-N 0 0 146.190 1.297 50 0 ADAARN O=S1(=O)CC=C(c2ccccc2)C1 2242333 171005012 /nfs/dbraw/zinc/00/50/12/171005012.db2.gz AFSYLFPQPSYRKC-UHFFFAOYSA-N 0 0 194.255 1.498 50 0 ADAARN CC(=O)Nc1cc(F)cc(F)c1 2243414 171005092 /nfs/dbraw/zinc/00/50/92/171005092.db2.gz LRIQXIIPEIRJRO-UHFFFAOYSA-N 0 0 171.146 1.923 50 0 in-vitro ADAARN CCCOC(=O)CC(=O)OCCC 2169589 171005112 /nfs/dbraw/zinc/00/51/12/171005112.db2.gz LWIWFCDNJNZEKB-UHFFFAOYSA-N 0 0 188.223 1.283 50 0 in-vitro ADAARN Cc1ccccc1C[C@@H]([NH3+])CC(=O)[O-] 2385816 171005256 /nfs/dbraw/zinc/00/52/56/171005256.db2.gz PBGLTHUKEHCADU-SNVBAGLBSA-N 0 0 193.246 1.340 50 0 ADAARN COc1ccc(O)c(F)c1F 2382173 171005268 /nfs/dbraw/zinc/00/52/68/171005268.db2.gz CKKAZWYLHGNVDZ-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 in-vitro ADAARN NC(=S)c1ccccc1O 2383090 171005318 /nfs/dbraw/zinc/00/53/18/171005318.db2.gz JFYIBFCXQUDFQE-UHFFFAOYSA-N 0 0 153.206 1.026 50 0 in-vitro ADAARN Cc1ccccc1Cn1ccc(N)n1 2388741 171005412 /nfs/dbraw/zinc/00/54/12/171005412.db2.gz FGAPFXJHJIFIOO-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN O=C1C=C(OCc2ccccc2)CN1 2473866 171005434 /nfs/dbraw/zinc/00/54/34/171005434.db2.gz FIPLVTFTJOOADU-UHFFFAOYSA-N 0 0 189.214 1.217 50 0 ADAARN CC(=O)c1ccc(C=O)cc1 2389314 171005487 /nfs/dbraw/zinc/00/54/87/171005487.db2.gz KTFKRVMXIVSARW-UHFFFAOYSA-N 0 0 148.161 1.702 50 0 ADAARN CNc1ccc(Cl)nn1 2391440 171005494 /nfs/dbraw/zinc/00/54/94/171005494.db2.gz IHSYIVAZIINDFR-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN COc1ccc(OC)c(C(N)=S)c1 2390820 171005549 /nfs/dbraw/zinc/00/55/49/171005549.db2.gz XQBSOMICYVLAMS-UHFFFAOYSA-N 0 0 197.259 1.338 50 0 in-vitro ADAARN O=Cc1cccc(F)n1 2384033 171005552 /nfs/dbraw/zinc/00/55/52/171005552.db2.gz HENWRHPVXMPQNF-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 in-vitro ADAARN On1cnnc1-c1ccccc1 2447570 171005581 /nfs/dbraw/zinc/00/55/81/171005581.db2.gz ZKZDIHSYTZBNGV-UHFFFAOYSA-N 0 0 161.164 1.182 50 0 ADAARN Nc1ccc(Cl)cc1C=O 2389379 171005617 /nfs/dbraw/zinc/00/56/17/171005617.db2.gz KUIFMGITZFDQMP-UHFFFAOYSA-N 0 0 155.584 1.735 50 0 in-vitro ADAARN OCCSCCc1ccncc1 2495466 171005647 /nfs/dbraw/zinc/00/56/47/171005647.db2.gz RVSLGHONXIRODY-UHFFFAOYSA-N 0 0 183.276 1.350 50 0 in-vitro ADAARN NC(=O)c1cc(Cl)ccc1F 2382084 171005669 /nfs/dbraw/zinc/00/56/69/171005669.db2.gz VTSILFLCXIRODM-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN Cc1ccccc1C[C@H]([NH3+])CC(=O)[O-] 2385945 171005682 /nfs/dbraw/zinc/00/56/82/171005682.db2.gz PBGLTHUKEHCADU-JTQLQIEISA-N 0 0 193.246 1.340 50 0 ADAARN CC(C)(O)CCC(C)(C)O 2504411 171005692 /nfs/dbraw/zinc/00/56/92/171005692.db2.gz ZWNMRZQYWRLGMM-UHFFFAOYSA-N 0 0 146.230 1.308 50 0 in-vitro ADAARN CCC/C=C/C(=O)OCC 2384556 171005714 /nfs/dbraw/zinc/00/57/14/171005714.db2.gz SJRXWMQZUAOMRJ-VOTSOKGWSA-N 0 0 142.198 1.906 50 0 endogenous,in-man ADAARN Nc1ccc(Cl)cc1O 2389348 171005736 /nfs/dbraw/zinc/00/57/36/171005736.db2.gz FZCQMIRJCGWWCL-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN NC(=O)c1cc(F)c(F)c(F)c1F 2382112 171005740 /nfs/dbraw/zinc/00/57/40/171005740.db2.gz XMFMIKSWEJRJQE-UHFFFAOYSA-N 0 0 193.099 1.342 50 0 ADAARN NC(=O)c1cc(F)ccc1Cl 2382122 171005747 /nfs/dbraw/zinc/00/57/47/171005747.db2.gz UKUUZRYASPJJOI-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN CC(=O)OCCOc1ccc(C)cc1 2522781 171005899 /nfs/dbraw/zinc/00/58/99/171005899.db2.gz ZJMLZGKLUMJGSL-UHFFFAOYSA-N 0 0 194.230 1.937 50 0 ADAARN C/C=C/C(=O)OC(C)(C)C 2522733 171005919 /nfs/dbraw/zinc/00/59/19/171005919.db2.gz QHSPZGZEUDEIQM-AATRIKPKSA-N 0 0 142.198 1.904 50 0 ADAARN c1c[nH]c(Cc2ccc[nH]2)c1 2519489 171005940 /nfs/dbraw/zinc/00/59/40/171005940.db2.gz PBTPREHATAFBEN-UHFFFAOYSA-N 0 0 146.193 1.934 50 0 in-vitro ADAARN COc1ccc(O)c2c1CCC2 2525558 171005965 /nfs/dbraw/zinc/00/59/65/171005965.db2.gz MUYRQNYFMUEYKP-UHFFFAOYSA-N 0 0 164.204 1.890 50 0 in-vitro ADAARN C/C=C/C(=O)OCC(F)(F)F 2525291 171005981 /nfs/dbraw/zinc/00/59/81/171005981.db2.gz ONXSXFVUGJKVRW-NSCUHMNNSA-N 0 0 168.114 1.668 50 0 in-vitro ADAARN NC(=O)c1cccc(F)c1Cl 2513561 171005988 /nfs/dbraw/zinc/00/59/88/171005988.db2.gz DNVHMQCMCUGHMJ-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 ADAARN Fc1cc(Cl)ccn1 2526715 171005993 /nfs/dbraw/zinc/00/59/93/171005993.db2.gz GNJKJKBURMCLOR-UHFFFAOYSA-N 0 0 131.537 1.874 50 0 in-vitro ADAARN Fc1cc(Br)ccn1 2526716 171006026 /nfs/dbraw/zinc/00/60/26/171006026.db2.gz PTPTZLXZHPPVKG-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN Nc1ccc(F)c(F)c1N 2526225 171006050 /nfs/dbraw/zinc/00/60/50/171006050.db2.gz QILZDWMMWFCBPW-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 in-vitro ADAARN COc1ccccc1SCCO 2511122 171006056 /nfs/dbraw/zinc/00/60/56/171006056.db2.gz RCFKBAONIIUPAU-UHFFFAOYSA-N 0 0 184.260 1.780 50 0 ADAARN NC(=O)c1cnc(Cl)c(Cl)c1 2510255 171006061 /nfs/dbraw/zinc/00/60/61/171006061.db2.gz MPXFKNFJVCEHKV-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN S=C1N=NC(c2cccnc2)S1 2511076 171006098 /nfs/dbraw/zinc/00/60/98/171006098.db2.gz JKGZFPMDTJXQEC-UHFFFAOYSA-N 0 0 195.272 1.889 50 0 ADAARN Cc1ccnc(Br)n1 2525097 171006104 /nfs/dbraw/zinc/00/61/04/171006104.db2.gz UZIJEBOLOXOVFY-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN OCCSc1ccc(F)cc1 2511058 171006123 /nfs/dbraw/zinc/00/61/23/171006123.db2.gz FWKSXVPFRPLQPN-UHFFFAOYSA-N 0 0 172.224 1.910 50 0 ADAARN COc1ccc(O)cc1C(C)=O 2525267 171006169 /nfs/dbraw/zinc/00/61/69/171006169.db2.gz CVJPJXMHVXRICL-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 in-vitro ADAARN CCOC(=O)C[C@@H]([NH3+])c1cccnc1 2521309 171006175 /nfs/dbraw/zinc/00/61/75/171006175.db2.gz SUOOQSWLTJJSDK-SECBINFHSA-N 0 0 194.234 1.035 50 0 in-vitro ADAARN NC(=O)c1cc(F)cc(Cl)c1 2513562 171006214 /nfs/dbraw/zinc/00/62/14/171006214.db2.gz HPEPVQWUBBPJNL-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN Cc1ccnc(F)c1N 2526738 171006245 /nfs/dbraw/zinc/00/62/45/171006245.db2.gz ZKQQKPXTKXTEQR-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1ccnc(Cl)n1 2515987 171006253 /nfs/dbraw/zinc/00/62/53/171006253.db2.gz BHAKRVSCGILCEW-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN OCCSc1ccccc1F 2511056 171006298 /nfs/dbraw/zinc/00/62/98/171006298.db2.gz RRDIRFYMPUIMAU-UHFFFAOYSA-N 0 0 172.224 1.910 50 0 ADAARN C/C=C/C(=O)O[C@H](C)CC 2522732 171006310 /nfs/dbraw/zinc/00/63/10/171006310.db2.gz KAKJZWSUVDRWQU-PTYLAXBQSA-N 0 0 142.198 1.904 50 0 ADAARN OCCSc1cccc(F)c1 2511055 171006318 /nfs/dbraw/zinc/00/63/18/171006318.db2.gz DEPCYGQRHGQQEU-UHFFFAOYSA-N 0 0 172.224 1.910 50 0 ADAARN COc1ccccc1[C@@H]([NH3+])CC(=O)[O-] 2511662 171006342 /nfs/dbraw/zinc/00/63/42/171006342.db2.gz UAZGIQATDPCZHH-QMMMGPOBSA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN O=c1ncn(-c2ccc(F)cc2)[n-]1 2523069 171006361 /nfs/dbraw/zinc/00/63/61/171006361.db2.gz SGAGRILLVCBRPN-UHFFFAOYSA-N 0 0 179.154 1.112 50 0 ADAARN CC(C)CC(=O)C[NH2+]C(C)(C)C 2522351 171006389 /nfs/dbraw/zinc/00/63/89/171006389.db2.gz ZNRTXDWCHUQAOF-UHFFFAOYSA-N 0 0 171.284 1.990 50 0 ADAARN Fc1ccc(CC2OCCO2)cc1 2529076 171006585 /nfs/dbraw/zinc/00/65/85/171006585.db2.gz ZCVWZQFTPHOULH-UHFFFAOYSA-N 0 0 182.194 1.741 50 0 ADAARN CC(C)OC(=O)C1CC1 2540002 171006624 /nfs/dbraw/zinc/00/66/24/171006624.db2.gz QEYGAMYURHNUMI-UHFFFAOYSA-N 0 0 128.171 1.348 50 0 ADAARN FC(F)(F)[C@@H]1CCNc2ccnn21 2537085 171006701 /nfs/dbraw/zinc/00/67/01/171006701.db2.gz YIPHHUWPOZZPOU-YFKPBYRVSA-N 0 0 191.156 1.802 50 0 ADAARN CC(C)(C)C(=O)Cn1cccn1 2549422 171006756 /nfs/dbraw/zinc/00/67/56/171006756.db2.gz ZUDDNIPZNDNELB-UHFFFAOYSA-N 0 0 166.224 1.498 50 0 ADAARN O=Cc1cccc(F)c1F 2539336 171006821 /nfs/dbraw/zinc/00/68/21/171006821.db2.gz WDBAXYQUOZDFOJ-UHFFFAOYSA-N 0 0 142.104 1.777 50 0 in-vitro ADAARN NC(=O)c1ccc(F)c(Cl)c1F 2528387 171006831 /nfs/dbraw/zinc/00/68/31/171006831.db2.gz QCFGVBOHFVXPDU-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN NC(=S)c1cccc(F)c1 2540604 171006833 /nfs/dbraw/zinc/00/68/33/171006833.db2.gz JWJGEQSGAYIZRD-UHFFFAOYSA-N 0 0 155.197 1.460 50 0 in-vitro ADAARN C/C=C/CCC(=O)CC(=O)OC 2545355 171006858 /nfs/dbraw/zinc/00/68/58/171006858.db2.gz KEFBZRDCTCSBIN-ONEGZZNKSA-N 0 0 170.208 1.475 50 0 ADAARN NC(=S)c1ccccc1F 2540597 171006862 /nfs/dbraw/zinc/00/68/62/171006862.db2.gz IEMYDFIJEIAQCO-UHFFFAOYSA-N 0 0 155.197 1.460 50 0 in-vitro ADAARN COc1ccccc1CC1OCCO1 2529077 171006865 /nfs/dbraw/zinc/00/68/65/171006865.db2.gz AXULXOLGXYVIOO-UHFFFAOYSA-N 0 0 194.230 1.611 50 0 in-vitro ADAARN NC(=O)c1ccc(Cl)cc1F 2527879 171006908 /nfs/dbraw/zinc/00/69/08/171006908.db2.gz ISXNTFNVBYPXMO-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 ADAARN COc1ccccc1CC(C)=O 2534746 171006947 /nfs/dbraw/zinc/00/69/47/171006947.db2.gz GMBFNZCPZFVKAT-UHFFFAOYSA-N 0 0 164.204 1.827 50 0 in-vitro ADAARN COc1ccc(O)c(F)c1 2545252 171006952 /nfs/dbraw/zinc/00/69/52/171006952.db2.gz FCJHBXCQIOVMEM-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 in-vitro ADAARN CCC/C=C/COC(=O)[C@@H](C)O 2527910 171006985 /nfs/dbraw/zinc/00/69/85/171006985.db2.gz CLRYHPFNHRAPPN-HQZHTGGTSA-N 0 0 172.224 1.267 50 0 ADAARN NC(=S)NCCCc1ccccc1 2528139 171006989 /nfs/dbraw/zinc/00/69/89/171006989.db2.gz AGWZOAHAJCELJQ-UHFFFAOYSA-N 0 0 194.303 1.452 50 0 in-vitro ADAARN O=Cc1ccc(Br)nc1 2527534 171007004 /nfs/dbraw/zinc/00/70/04/171007004.db2.gz PVUKGNBRJFTFNJ-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN Cc1ccccc1CC1OCCO1 2529080 171007030 /nfs/dbraw/zinc/00/70/30/171007030.db2.gz QADVZMKBTKAEEW-UHFFFAOYSA-N 0 0 178.231 1.910 50 0 ADAARN O=Cc1ccccc1-n1ccnc1 2563698 171007212 /nfs/dbraw/zinc/00/72/12/171007212.db2.gz LTTDLYLKYXGCBJ-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 ADAARN Oc1cccc(OC(F)F)c1 2560136 171007229 /nfs/dbraw/zinc/00/72/29/171007229.db2.gz NETVQEPAYWXLPM-UHFFFAOYSA-N 0 0 160.119 1.994 50 0 in-vitro ADAARN C/C=C/C(=O)n1nnc2ccccc21 2566712 171007238 /nfs/dbraw/zinc/00/72/38/171007238.db2.gz QYJRVRUTXXZMAD-GORDUTHDSA-N 0 0 187.202 1.648 50 0 ADAARN CC(=O)C(=O)OCCC(C)C 2561201 171007246 /nfs/dbraw/zinc/00/72/46/171007246.db2.gz LBKWGGFVEDOVEP-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 endogenous,in-man ADAARN CC(C)C(=O)C=C(O)C(C)C 2560568 171007256 /nfs/dbraw/zinc/00/72/56/171007256.db2.gz CEGGECULKVTYMM-UHFFFAOYSA-N 0 0 156.225 1.827 50 0 ADAARN Fc1ccc(Br)nc1 2559898 171007271 /nfs/dbraw/zinc/00/72/71/171007271.db2.gz UODINHBLNPPDPD-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN C/C=C/CC(=O)OC 2556897 171007327 /nfs/dbraw/zinc/00/73/27/171007327.db2.gz KJALUUCEMMPKAC-ONEGZZNKSA-N 0 0 114.144 1.126 50 0 ADAARN CC(=O)OCC(F)(F)F 2557127 171007351 /nfs/dbraw/zinc/00/73/51/171007351.db2.gz ZOWSJJBOQDKOHI-UHFFFAOYSA-N 0 0 142.076 1.112 50 0 in-vitro ADAARN CC/C=C/C=C/CO 2560463 171007382 /nfs/dbraw/zinc/00/73/82/171007382.db2.gz MDRZSADXFOPYOC-VNKDHWASSA-N 0 0 112.172 1.501 50 0 endogenous,in-man ADAARN NC(=O)c1ccnc2ccccc12 2567797 171007390 /nfs/dbraw/zinc/00/73/90/171007390.db2.gz LEWDKQKVAFOMPI-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 ADAARN CCCOC(=O)C(C)(C)C 2569242 171007412 /nfs/dbraw/zinc/00/74/12/171007412.db2.gz QMKUYPGVVVLYSR-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 in-vitro ADAARN CCC/C=C/C=C/CO 2560464 171007420 /nfs/dbraw/zinc/00/74/20/171007420.db2.gz LMBAOEUOOJDUBP-YTXTXJHMSA-N 0 0 126.199 1.891 50 0 ADAARN COc1ccccc1OC[C@@H](C)O 2556877 171007426 /nfs/dbraw/zinc/00/74/26/171007426.db2.gz CUJJTCXPBXHBTJ-MRVPVSSYSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN O=Cc1ccc(C2OCCO2)o1 2567290 171007442 /nfs/dbraw/zinc/00/74/42/171007442.db2.gz XTPZCGOSUHCSQZ-UHFFFAOYSA-N 0 0 168.148 1.138 50 0 in-vitro ADAARN NC(=O)c1cc(F)ccc1F 2560634 171007447 /nfs/dbraw/zinc/00/74/47/171007447.db2.gz BJKWHAILFUUIRT-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN CCOC(=O)CSC(=O)OCC 2567016 171007451 /nfs/dbraw/zinc/00/74/51/171007451.db2.gz YZAKTJAACUTISQ-UHFFFAOYSA-N 0 0 192.236 1.439 50 0 in-vitro ADAARN Cc1ccccc1Cn1cnc(N)n1 2558433 171007454 /nfs/dbraw/zinc/00/74/54/171007454.db2.gz OVXMGVHCYCVRGA-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 in-vitro ADAARN Oc1cccc2c1CC=C2 2569568 171007490 /nfs/dbraw/zinc/00/74/90/171007490.db2.gz FUQUKRRRVQQRRX-UHFFFAOYSA-N 0 0 132.162 1.962 50 0 in-vitro ADAARN Nc1ccc(F)cc1O 2567357 171007495 /nfs/dbraw/zinc/00/74/95/171007495.db2.gz IIDUNAVOCYMUFB-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN Cc1ccnc(Cl)c1N 2568142 171007497 /nfs/dbraw/zinc/00/74/97/171007497.db2.gz UOBCYTOUXLAABU-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Nc1ccc(Cl)c(O)c1 2567235 171007631 /nfs/dbraw/zinc/00/76/31/171007631.db2.gz JSCNCRWPXOTDDZ-UHFFFAOYSA-N 0 0 143.573 1.628 50 0 in-vitro ADAARN O=Cc1cccc2c1OC(F)(F)O2 2569258 171007686 /nfs/dbraw/zinc/00/76/86/171007686.db2.gz NIBFJPXGNVPNHK-UHFFFAOYSA-N 0 0 186.113 1.821 50 0 in-vitro ADAARN NC(=O)c1oc2ccccc2c1N 2565589 171007689 /nfs/dbraw/zinc/00/76/89/171007689.db2.gz FXOYSSLDDDZIJN-UHFFFAOYSA-N 0 0 176.175 1.114 50 0 in-vitro ADAARN O=Cc1cccc(OC(=O)C2CC2)c1 2558341 171007693 /nfs/dbraw/zinc/00/76/93/171007693.db2.gz KGUFZNHBUQFUNA-UHFFFAOYSA-N 0 0 190.198 1.815 50 0 ADAARN CC(C)OC(=O)C(F)(F)F 2560391 171007717 /nfs/dbraw/zinc/00/77/17/171007717.db2.gz ASAXRKSDVDALDT-UHFFFAOYSA-N 0 0 156.103 1.500 50 0 in-vitro ADAARN CCSC(SCC)C(N)=O 2581978 171007955 /nfs/dbraw/zinc/00/79/55/171007955.db2.gz JUFUELCVDPUDFK-UHFFFAOYSA-N 0 0 179.310 1.304 50 0 ADAARN c1ccc(C2OCCO2)cc1 2571426 171008003 /nfs/dbraw/zinc/00/80/03/171008003.db2.gz LYINTWKRUWVLBA-UHFFFAOYSA-N 0 0 150.177 1.732 50 0 ADAARN O=Cc1cccc2c1CCO2 2580841 171008027 /nfs/dbraw/zinc/00/80/27/171008027.db2.gz MKWRRGVTYBMERJ-UHFFFAOYSA-N 0 0 148.161 1.434 50 0 ADAARN FC(F)(F)[C@@H]1CCCN1 2582568 171008029 /nfs/dbraw/zinc/00/80/29/171008029.db2.gz VINAMCOZNJHNIH-BYPYZUCNSA-N 0 0 139.120 1.301 50 0 in-vitro ADAARN Fc1cc(F)c2c(c1)CCN2 2572578 171008174 /nfs/dbraw/zinc/00/81/74/171008174.db2.gz GYAAWNDWZKKUIR-UHFFFAOYSA-N 0 0 155.147 1.933 50 0 in-vitro ADAARN CC1(C)O[C@H](CF)[C@@H](CF)O1 2572424 171008207 /nfs/dbraw/zinc/00/82/07/171008207.db2.gz LFHJRQWZIPGXAM-PHDIDXHHSA-N 0 0 166.167 1.446 50 0 ADAARN NC(=O)c1cc(F)c(F)c(F)c1 2575050 171008225 /nfs/dbraw/zinc/00/82/25/171008225.db2.gz NCMVOBYFZPFCOH-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 in-vitro ADAARN CC/C=C/OCC 2581149 171008237 /nfs/dbraw/zinc/00/82/37/171008237.db2.gz AQTYNINXYJFSHD-AATRIKPKSA-N 0 0 100.161 1.947 50 0 ADAARN O=C([O-])C[C@H]1Cc2ccccc2C[NH2+]1 2575626 171008248 /nfs/dbraw/zinc/00/82/48/171008248.db2.gz QYYIBCOJRFOBDJ-SNVBAGLBSA-N 0 0 191.230 1.176 50 0 in-vitro ADAARN Cc1ccccc1Cn1cc(N)cn1 2576723 171008260 /nfs/dbraw/zinc/00/82/60/171008260.db2.gz WBQGANWPTDYTBU-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Fc1cc(F)c(F)c(F)n1 2585566 171008590 /nfs/dbraw/zinc/00/85/90/171008590.db2.gz NOQFPTRRIPJRMG-UHFFFAOYSA-N 0 0 151.062 1.638 50 0 in-vitro ADAARN O=Cc1ccccc1-c1cncnc1 2583835 171008633 /nfs/dbraw/zinc/00/86/33/171008633.db2.gz JPSJBEALHNYNBL-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN CCOC(=O)CSC(F)F 2646155 171008677 /nfs/dbraw/zinc/00/86/77/171008677.db2.gz BHSGCNVBTNXNDF-UHFFFAOYSA-N 0 0 170.180 1.505 50 0 ADAARN O=Cc1cccc(Br)n1 2583620 171008722 /nfs/dbraw/zinc/00/87/22/171008722.db2.gz QWFHFNGMCPMOCD-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN NC(=O)c1ccc(Cl)s1 2753342 171008725 /nfs/dbraw/zinc/00/87/25/171008725.db2.gz OMOBWMBJNNCUFO-UHFFFAOYSA-N 0 0 161.613 1.500 50 0 in-vitro ADAARN C[C@H]1CN=C(N2CCCC2)S1 2769503 171008728 /nfs/dbraw/zinc/00/87/28/171008728.db2.gz KJAFYTLNCBJBPM-ZETCQYMHSA-N 0 0 170.281 1.574 50 0 ADAARN CCOC(=O)Cc1ccc(Cl)nc1 2598034 171008738 /nfs/dbraw/zinc/00/87/38/171008738.db2.gz HNMKCAOYIPYXRD-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 in-vitro ADAARN C[C@@H]1CN=C(N2CCCC2)S1 2769504 171008772 /nfs/dbraw/zinc/00/87/72/171008772.db2.gz KJAFYTLNCBJBPM-SSDOTTSWSA-N 0 0 170.281 1.574 50 0 ADAARN Oc1ccc(Br)nc1 2599016 171008802 /nfs/dbraw/zinc/00/88/02/171008802.db2.gz PTEFNEALEPSHLC-UHFFFAOYSA-N 0 0 173.997 1.550 50 0 in-vitro ADAARN CCCCCC(=O)N(C)C 2584508 171008805 /nfs/dbraw/zinc/00/88/05/171008805.db2.gz OAERLTPBKQBWHJ-UHFFFAOYSA-N 0 0 143.230 1.655 50 0 ADAARN CCOC=C1SC(=S)NC1=O 2799761 171008828 /nfs/dbraw/zinc/00/88/28/171008828.db2.gz BPNCBJFIFVKUAA-ONEGZZNKSA-N 0 0 189.261 1.853 50 0 ADAARN CC(C)(C)C(=N)NC#N 3212505 171009125 /nfs/dbraw/zinc/00/91/25/171009125.db2.gz WSDCPPVGNSPFMD-UHFFFAOYSA-N 0 0 125.175 1.080 50 0 ADAARN O=c1[nH]oc2ccccc12 3588816 171009232 /nfs/dbraw/zinc/00/92/32/171009232.db2.gz QLDQYRDCPNBPII-UHFFFAOYSA-N 0 0 135.122 1.533 50 0 in-vitro ADAARN O=C1O[C@H](CO)CN1c1ccccc1 3627880 171009233 /nfs/dbraw/zinc/00/92/33/171009233.db2.gz WHXUEJAEOKJMAD-VIFPVBQESA-N 0 0 193.202 1.004 50 0 ADAARN CC(=O)OCC(=O)c1ccc(C)cc1 3163371 171009302 /nfs/dbraw/zinc/00/93/02/171009302.db2.gz GMGKFZCRKFZPMC-UHFFFAOYSA-N 0 0 192.214 1.741 50 0 in-vitro ADAARN COc1ccccc1CNC(N)=S 3316281 171009375 /nfs/dbraw/zinc/00/93/75/171009375.db2.gz GSRPPAKIJBKMEY-UHFFFAOYSA-N 0 0 196.275 1.028 50 0 ADAARN CCN1C(=O)C(=O)c2cc(C)ccc21 3354131 171009497 /nfs/dbraw/zinc/00/94/97/171009497.db2.gz LDHAHZVNUDXOIM-UHFFFAOYSA-N 0 0 189.214 1.544 50 0 in-vitro ADAARN COc1ccc(NN)cc1Cl 3676536 171009503 /nfs/dbraw/zinc/00/95/03/171009503.db2.gz GJUNJVKCSTWNJG-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 in-vitro ADAARN O=C1O[C@@H](CO)CN1c1ccccc1 3627882 171009559 /nfs/dbraw/zinc/00/95/59/171009559.db2.gz WHXUEJAEOKJMAD-SECBINFHSA-N 0 0 193.202 1.004 50 0 ADAARN NC(=O)c1cc(F)c(F)cc1Cl 3184357 171009570 /nfs/dbraw/zinc/00/95/70/171009570.db2.gz MOEBPPAZJWHWLD-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN O=C1N=NC(c2ccc(F)cc2)O1 3416017 171009605 /nfs/dbraw/zinc/00/96/05/171009605.db2.gz GJHOBBCSKKRRBE-UHFFFAOYSA-N 0 0 180.138 1.581 50 0 in-vitro ADAARN O=Cc1cccc2c1CCOC2=O 3652723 171009686 /nfs/dbraw/zinc/00/96/86/171009686.db2.gz TUADBWMDDLWUME-UHFFFAOYSA-N 0 0 176.171 1.212 50 0 biogenic,in-vitro ADAARN Oc1cccc2c1CCC[C@H]2O 3860882 171010057 /nfs/dbraw/zinc/01/00/57/171010057.db2.gz MYIDTCFDQGAVFL-SNVBAGLBSA-N 0 0 164.204 1.762 50 0 in-vitro ADAARN COC(=O)[C@@H]1CCOC(C)(C)C1 3881535 171010116 /nfs/dbraw/zinc/01/01/16/171010116.db2.gz CURCEXAQWJZVMS-SSDOTTSWSA-N 0 0 172.224 1.365 50 0 ADAARN [S-]c1ccccc1C1=[NH+]CCN1 3883928 171010190 /nfs/dbraw/zinc/01/01/90/171010190.db2.gz YDPWBCYJZWQKDD-UHFFFAOYSA-N 0 0 178.260 1.325 50 0 in-vitro ADAARN c1cnc2c(c1)CCCC2 3852740 171010212 /nfs/dbraw/zinc/01/02/12/171010212.db2.gz YQDGQEKUTLYWJU-UHFFFAOYSA-N 0 0 133.194 1.960 50 0 in-vitro ADAARN C[S@@](=O)c1ccccc1 3787942 171010261 /nfs/dbraw/zinc/01/02/61/171010261.db2.gz JXTGICXCHWMCPM-VIFPVBQESA-N 0 0 140.207 1.424 50 0 in-vitro ADAARN OC(C(F)(F)F)C(F)(F)F 3860857 171010269 /nfs/dbraw/zinc/01/02/69/171010269.db2.gz BYEAHWXPCBROCE-UHFFFAOYSA-N 0 0 168.036 1.472 50 0 world ADAARN Cc1ccc2[nH]c(=O)c(C=O)cc2c1 3865124 171010283 /nfs/dbraw/zinc/01/02/83/171010283.db2.gz ULNTVPBXVATJMS-UHFFFAOYSA-N 0 0 187.198 1.649 50 0 in-vitro ADAARN NC(=S)Cc1nc2ccccc2[nH]1 3888430 171010298 /nfs/dbraw/zinc/01/02/98/171010298.db2.gz KMURXFMBQTXIRR-UHFFFAOYSA-N 0 0 191.259 1.392 50 0 in-vitro ADAARN COC(=N)C(Cl)(Cl)Cl 3861085 171010339 /nfs/dbraw/zinc/01/03/39/171010339.db2.gz OGBINJLTBZWRRB-UHFFFAOYSA-N 0 0 176.430 1.980 50 0 in-vitro ADAARN Brc1noc2ncccc12 3852685 171010347 /nfs/dbraw/zinc/01/03/47/171010347.db2.gz BMMIPTCIKNLMOV-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 ADAARN NC(=O)c1cccc(N=O)c1 3870956 171010393 /nfs/dbraw/zinc/01/03/93/171010393.db2.gz OZUBORKYZRYLSQ-UHFFFAOYSA-N 0 0 150.137 1.183 50 0 ADAARN Oc1cccc2c1CCC[C@@H]2O 3860881 171010435 /nfs/dbraw/zinc/01/04/35/171010435.db2.gz MYIDTCFDQGAVFL-JTQLQIEISA-N 0 0 164.204 1.762 50 0 in-vitro ADAARN O=S1(=O)CC[C@@H]2CC=CC[C@@H]21 3866033 171010440 /nfs/dbraw/zinc/01/04/40/171010440.db2.gz NTHADLFTOIMHGB-YUMQZZPRSA-N 0 0 172.249 1.140 50 0 ADAARN CC(=O)Nc1cccc(N)c1 3874021 171010471 /nfs/dbraw/zinc/01/04/71/171010471.db2.gz PEMGGJDINLGTON-UHFFFAOYSA-N 0 0 150.181 1.227 50 0 in-vitro ADAARN OCCCc1c[nH]nc1C(F)(F)F 3883550 171010500 /nfs/dbraw/zinc/01/05/00/171010500.db2.gz MAJMCQXRRMHIEJ-UHFFFAOYSA-N 0 0 194.156 1.353 50 0 in-vitro ADAARN S=c1nc2[nH]cccc-2o1 3884046 171010511 /nfs/dbraw/zinc/01/05/11/171010511.db2.gz BRSZJWYJYOGBGK-UHFFFAOYSA-N 0 0 152.178 1.512 50 0 in-vitro ADAARN COC(=O)[C@H]1CCOC(C)(C)C1 3881536 171010578 /nfs/dbraw/zinc/01/05/78/171010578.db2.gz CURCEXAQWJZVMS-ZETCQYMHSA-N 0 0 172.224 1.365 50 0 ADAARN Cc1ccccc1[C@H]([NH3+])C(=O)[O-] 4202377 171010729 /nfs/dbraw/zinc/01/07/29/171010729.db2.gz FLYIRERUSAMCDQ-QMMMGPOBSA-N 0 0 165.192 1.079 50 0 in-vivo ADAARN [NH3+]C1(C(=O)[O-])CCCCCC1 4202420 171010742 /nfs/dbraw/zinc/01/07/42/171010742.db2.gz IINRZEIPFQHEAP-UHFFFAOYSA-N 0 0 157.213 1.123 50 0 biogenic,in-vitro ADAARN O=c1ccc(Cc2ccccc2)n[nH]1 4023608 171010755 /nfs/dbraw/zinc/01/07/55/171010755.db2.gz RFSIPGSAAMQSNF-UHFFFAOYSA-N 0 0 186.214 1.773 50 0 ADAARN CC(=O)Nc1ccc2c(c1)OCO2 3897646 171010788 /nfs/dbraw/zinc/01/07/88/171010788.db2.gz CGLCDOZYDURWIG-UHFFFAOYSA-N 0 0 179.175 1.374 50 0 in-vitro ADAARN O=Cc1ccc(Br)cn1 4208988 171010791 /nfs/dbraw/zinc/01/07/91/171010791.db2.gz ZQVLPMNLLKGGIU-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN O=C([O-])[C@]1(c2ccccc2)CCC[NH2+]1 4063568 171010801 /nfs/dbraw/zinc/01/08/01/171010801.db2.gz CQAXKUDMMFGQDY-LLVKDONJSA-N 0 0 191.230 1.350 50 0 in-vitro ADAARN C[S@@](=O)c1ccc(O)cc1 4015385 171010965 /nfs/dbraw/zinc/01/09/65/171010965.db2.gz ZCQSJUGIZGMDDA-JTQLQIEISA-N 0 0 156.206 1.130 50 0 in-vitro ADAARN Cc1ccccc1COn1ccnc1 4003085 171011023 /nfs/dbraw/zinc/01/10/23/171011023.db2.gz CBEFVZZKCNSWPV-UHFFFAOYSA-N 0 0 188.230 1.820 50 0 ADAARN NC(=S)COc1ccc(F)cc1 4218332 171011035 /nfs/dbraw/zinc/01/10/35/171011035.db2.gz BXLASEYJOHOIMH-UHFFFAOYSA-N 0 0 185.223 1.491 50 0 in-vitro ADAARN O=C([O-])c1ccc2c(c1)C[NH2+]CC2 4203850 171011113 /nfs/dbraw/zinc/01/11/13/171011113.db2.gz CQNSOIKACZHLHP-UHFFFAOYSA-N 0 0 177.203 1.031 50 0 in-vitro ADAARN Cc1ccccc1NC(=O)C(N)=S 4205926 171011243 /nfs/dbraw/zinc/01/12/43/171011243.db2.gz ODYSKZAFWFAFFO-UHFFFAOYSA-N 0 0 194.259 1.220 50 0 ADAARN O=C([O-])[C@@]1(c2ccccc2)CCC[NH2+]1 4063567 171011257 /nfs/dbraw/zinc/01/12/57/171011257.db2.gz CQAXKUDMMFGQDY-NSHDSACASA-N 0 0 191.230 1.350 50 0 in-vitro ADAARN O=S1(=O)CC[C@@H](c2ccccc2)C1 4017412 171011272 /nfs/dbraw/zinc/01/12/72/171011272.db2.gz LKPQZMTWAPOZMV-SNVBAGLBSA-N 0 0 196.271 1.589 50 0 ADAARN CC(=O)Nc1ccc2c(c1)OCCO2 3895567 171011336 /nfs/dbraw/zinc/01/13/36/171011336.db2.gz WGRBXYNOOMXHSY-UHFFFAOYSA-N 0 0 193.202 1.416 50 0 ADAARN Cc1ccccc1[C@@H]([NH3+])C(=O)[O-] 4204150 171011393 /nfs/dbraw/zinc/01/13/93/171011393.db2.gz FLYIRERUSAMCDQ-MRVPVSSYSA-N 0 0 165.192 1.079 50 0 in-vitro ADAARN Oc1cccc2n[nH]cc12 4204272 171011404 /nfs/dbraw/zinc/01/14/04/171011404.db2.gz MPFDHICUUKUXLG-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN CN(C)c1ccc(C(=O)C=O)cc1 4204392 171011411 /nfs/dbraw/zinc/01/14/11/171011411.db2.gz GYJRXNGNKOTYOR-UHFFFAOYSA-N 0 0 177.203 1.134 50 0 in-vitro ADAARN [O-][n+]1ccccc1SC(F)F 4091716 171011415 /nfs/dbraw/zinc/01/14/15/171011415.db2.gz RFNWPPCZUQNIHT-UHFFFAOYSA-N 0 0 177.175 1.635 50 0 ADAARN NC(=O)c1ccc(C(F)(F)F)cn1 4291510 171011724 /nfs/dbraw/zinc/01/17/24/171011724.db2.gz JUNJVRHWOHOSKU-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 ADAARN O=Cc1cccn1-c1cccnc1 4237522 171011882 /nfs/dbraw/zinc/01/18/82/171011882.db2.gz LNJLQAHCCSBMCK-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN O=Cc1cccc2c1OCCO2 4277239 171011987 /nfs/dbraw/zinc/01/19/87/171011987.db2.gz BJXUCBAQZJITKD-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 in-vitro ADAARN Fc1cc(F)c2c(c1)CCO2 4255033 171012002 /nfs/dbraw/zinc/01/20/02/171012002.db2.gz UTACBIJGRPIWCG-UHFFFAOYSA-N 0 0 156.131 1.900 50 0 ADAARN O=C([O-])C[C@@H]1Cc2ccccc2C[NH2+]1 4240519 171012006 /nfs/dbraw/zinc/01/20/06/171012006.db2.gz QYYIBCOJRFOBDJ-JTQLQIEISA-N 0 0 191.230 1.176 50 0 in-vitro ADAARN O=C([O-])[C@]1(Cc2ccco2)CCC[NH2+]1 4241264 171012028 /nfs/dbraw/zinc/01/20/28/171012028.db2.gz UZSKEZVGMIUIDY-SNVBAGLBSA-N 0 0 195.218 1.029 50 0 ADAARN c1cc(C2CC2)n[nH]1 4291288 171012032 /nfs/dbraw/zinc/01/20/32/171012032.db2.gz TXWDVWSJMDFNQY-UHFFFAOYSA-N 0 0 108.144 1.287 50 0 in-vitro ADAARN OC[C@@H]1COc2ccccc2C1 4271751 171012038 /nfs/dbraw/zinc/01/20/38/171012038.db2.gz UPDSWAQIQZFOLF-MRVPVSSYSA-N 0 0 164.204 1.230 50 0 in-vitro ADAARN S=c1ncc(Cl)c[nH]1 4228198 171012074 /nfs/dbraw/zinc/01/20/74/171012074.db2.gz YQPFSEFXQRQMHG-UHFFFAOYSA-N 0 0 146.602 1.419 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C(C)=O)cc1O 4218899 171012115 /nfs/dbraw/zinc/01/21/15/171012115.db2.gz XCANEMZIBXOIIZ-UHFFFAOYSA-N 0 0 193.202 1.553 50 0 ADAARN O=C([O-])[C@@]1(Cc2ccco2)CCC[NH2+]1 4241268 171012126 /nfs/dbraw/zinc/01/21/26/171012126.db2.gz UZSKEZVGMIUIDY-JTQLQIEISA-N 0 0 195.218 1.029 50 0 ADAARN NC(=O)c1cc(F)cc(F)c1F 4290145 171012158 /nfs/dbraw/zinc/01/21/58/171012158.db2.gz CHWOHKUVNHFOML-UHFFFAOYSA-N 0 0 175.109 1.203 50 0 in-vitro ADAARN O=Cc1cccc2c1OCCCO2 4277228 171012180 /nfs/dbraw/zinc/01/21/80/171012180.db2.gz VXDUBVRFTGUJCJ-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN OC[C@H]1COc2ccccc2C1 4271753 171012199 /nfs/dbraw/zinc/01/21/99/171012199.db2.gz UPDSWAQIQZFOLF-QMMMGPOBSA-N 0 0 164.204 1.230 50 0 in-vitro ADAARN O=Cc1cccc2c1OCC2 4277231 171012213 /nfs/dbraw/zinc/01/22/13/171012213.db2.gz CLXXUGOCVBQNAI-UHFFFAOYSA-N 0 0 148.161 1.434 50 0 in-vitro ADAARN O=C1N=NC(c2cccs2)O1 4218371 171012249 /nfs/dbraw/zinc/01/22/49/171012249.db2.gz CDCGUELILIFLTA-UHFFFAOYSA-N 0 0 168.177 1.504 50 0 in-vitro ADAARN NC(=S)c1ccc2c(c1)CCO2 4284725 171012306 /nfs/dbraw/zinc/01/23/06/171012306.db2.gz SOAROQIQNPHLJX-UHFFFAOYSA-N 0 0 179.244 1.256 50 0 in-vitro ADAARN Clc1nc(Br)ns1 4241473 171012336 /nfs/dbraw/zinc/01/23/36/171012336.db2.gz CXUWGEWQRCXJDC-UHFFFAOYSA-N 0 0 199.460 1.954 50 0 in-vitro ADAARN Nc1n[nH]cc1-c1ccccc1 4234984 171012406 /nfs/dbraw/zinc/01/24/06/171012406.db2.gz QEHKQNYBBLCFIJ-UHFFFAOYSA-N 0 0 159.192 1.659 50 0 in-vitro ADAARN CN1CCCCCC1=O 4283847 171012420 /nfs/dbraw/zinc/01/24/20/171012420.db2.gz ZWXPDGCFMMFNRW-UHFFFAOYSA-N 0 0 127.187 1.019 50 0 in-vitro ADAARN CC(C)OC(=O)CC(=O)C(F)(F)F 4348182 171012610 /nfs/dbraw/zinc/01/26/10/171012610.db2.gz XLBGYZLICFMDDS-UHFFFAOYSA-N 0 0 198.140 1.460 50 0 in-vitro ADAARN C[C@@H]1CC(O)C[C@@H](C)C1 4501401 171012739 /nfs/dbraw/zinc/01/27/39/171012739.db2.gz WIYNOPYNRFPWNB-BQBZGAKWSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN COC(=O)c1[nH]c(C)c(C=O)c1C 4343023 171012756 /nfs/dbraw/zinc/01/27/56/171012756.db2.gz GQONSFBVZIROQL-UHFFFAOYSA-N 0 0 181.191 1.231 50 0 ADAARN C/C=C\CCCCO 4533109 171012759 /nfs/dbraw/zinc/01/27/59/171012759.db2.gz ZUHYIBBOAOBYDJ-IHWYPQMZSA-N 0 0 114.188 1.725 50 0 ADAARN C[C@H]1CC(O)C[C@H](C)C1 4501402 171012804 /nfs/dbraw/zinc/01/28/04/171012804.db2.gz WIYNOPYNRFPWNB-RNFRBKRXSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN OC/C=C\COCc1ccccc1 4521207 171012903 /nfs/dbraw/zinc/01/29/03/171012903.db2.gz CGLJRLXTVXHOLX-PLNGDYQASA-N 0 0 178.231 1.752 50 0 ADAARN O=S=Nc1ccccc1 4521868 171012957 /nfs/dbraw/zinc/01/29/57/171012957.db2.gz FIOJWGRGPONADF-UHFFFAOYSA-N 0 0 139.179 1.715 50 0 ADAARN OC[C@H]1COC2(CCCCC2)O1 4521342 171012982 /nfs/dbraw/zinc/01/29/82/171012982.db2.gz XUGYZVQSZWPABZ-QMMMGPOBSA-N 0 0 172.224 1.055 50 0 in-vitro ADAARN CN(C)C(=[NH2+])c1ccc(C(=O)[O-])cc1 4343571 171012989 /nfs/dbraw/zinc/01/29/89/171012989.db2.gz SGNVDUFAYWYCAY-UHFFFAOYSA-N 0 0 192.218 1.272 50 0 in-vitro ADAARN COC(=O)c1[nH]c2ccccc2c1N 4343189 171013021 /nfs/dbraw/zinc/01/30/21/171013021.db2.gz ZHQZMSFQHYXWBW-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN OC[C@@H]1COC2(CCCCC2)O1 4537953 171013183 /nfs/dbraw/zinc/01/31/83/171013183.db2.gz XUGYZVQSZWPABZ-MRVPVSSYSA-N 0 0 172.224 1.055 50 0 ADAARN [O-][n+]1cccc(F)c1Cl 4343570 171013231 /nfs/dbraw/zinc/01/32/31/171013231.db2.gz DPLJAKHIJWQGJM-UHFFFAOYSA-N 0 0 147.536 1.113 50 0 ADAARN CNc1ccc(NC)cc1 4353329 171013308 /nfs/dbraw/zinc/01/33/08/171013308.db2.gz PVRZMTHMPKVOBP-UHFFFAOYSA-N 0 0 136.198 1.770 50 0 in-vitro ADAARN CCCc1ncc(C=O)cn1 4487042 171013330 /nfs/dbraw/zinc/01/33/30/171013330.db2.gz GLQPRYHEYJHVJX-UHFFFAOYSA-N 0 0 150.181 1.242 50 0 ADAARN Cc1ccnc(-n2cccc2C=O)c1 4538030 171013334 /nfs/dbraw/zinc/01/33/34/171013334.db2.gz WGNIPPLJCMCISL-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN OC/C=C\c1ccccc1 4623761 171013475 /nfs/dbraw/zinc/01/34/75/171013475.db2.gz OOCCDEMITAIZTP-DAXSKMNVSA-N 0 0 134.178 1.692 50 0 endogenous,in-man ADAARN c1cc(C2CC2)ccn1 4716447 171013493 /nfs/dbraw/zinc/01/34/93/171013493.db2.gz WLQVBFDHWAVUJN-UHFFFAOYSA-N 0 0 119.167 1.959 50 0 in-vitro ADAARN CC(=O)c1cc(C)ccc1[S@](C)=O 4794638 171013655 /nfs/dbraw/zinc/01/36/55/171013655.db2.gz HRAWKZRPJBYTSP-CYBMUJFWSA-N 0 0 196.271 1.935 50 0 ADAARN CC(=O)c1cc(C)ccc1[S@@](C)=O 4794640 171013745 /nfs/dbraw/zinc/01/37/45/171013745.db2.gz HRAWKZRPJBYTSP-ZDUSSCGKSA-N 0 0 196.271 1.935 50 0 ADAARN CC(=O)Nc1ccc2nc(N)oc2c1 4703992 171013758 /nfs/dbraw/zinc/01/37/58/171013758.db2.gz BJQZRIWUNUFRCW-UHFFFAOYSA-N 0 0 191.190 1.368 50 0 ADAARN O=C1NC(=O)[C@@H]2CC(Cl)=CC[C@H]12 4772870 171013941 /nfs/dbraw/zinc/01/39/41/171013941.db2.gz YPANFBQXIBCTJS-NTSWFWBYSA-N 0 0 185.610 1.632 50 0 ADAARN c1cnc2cc3[nH]cnc3cc2n1 4721781 171014037 /nfs/dbraw/zinc/01/40/37/171014037.db2.gz HACVZSFAMUMUMY-UHFFFAOYSA-N 0 0 170.175 1.506 50 0 ADAARN Nc1ccc(Cl)c2nsnc12 4722175 171014061 /nfs/dbraw/zinc/01/40/61/171014061.db2.gz NQOQXUUAJLXBGH-UHFFFAOYSA-N 0 0 185.639 1.927 50 0 in-vitro ADAARN C[C@H]1CC[C@@H](C)C[C@H]1O 4743561 171014140 /nfs/dbraw/zinc/01/41/40/171014140.db2.gz RUADGOLRFXTMCY-GJMOJQLCSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1CCO[C@H](C)O1 4577295 171014238 /nfs/dbraw/zinc/01/42/38/171014238.db2.gz VREPYGYMOSZTKJ-WDSKDSINSA-N 0 0 116.160 1.158 50 0 in-vitro ADAARN COC(=O)[C@H]1CCN1C(C)(C)C 4982859 171014490 /nfs/dbraw/zinc/01/44/90/171014490.db2.gz ZNMJVYVCCXSTAT-SSDOTTSWSA-N 0 0 171.240 1.032 50 0 in-vitro ADAARN C[C@@H]1CCOC1 4918919 171014886 /nfs/dbraw/zinc/01/48/86/171014886.db2.gz LJPCNSSTRWGCMZ-RXMQYKEDSA-N 0 0 86.134 1.043 50 0 ADAARN OCCSc1nc2ccccc2o1 4853711 171014916 /nfs/dbraw/zinc/01/49/16/171014916.db2.gz HRYXZHYVWWYFPY-UHFFFAOYSA-N 0 0 195.243 1.912 50 0 ADAARN Nc1ccc2[nH]c(=O)sc2c1 4999818 171014972 /nfs/dbraw/zinc/01/49/72/171014972.db2.gz CLYCLRFHPKKUBR-UHFFFAOYSA-N 0 0 166.205 1.172 50 0 in-vitro ADAARN OC1(Cc2cc[nH]n2)CCCCC1 5075288 171014984 /nfs/dbraw/zinc/01/49/84/171014984.db2.gz DGNAHCIJNLXVFK-UHFFFAOYSA-N 0 0 180.251 1.647 50 0 ADAARN CC(=O)Nc1cc(C(C)(C)C)nn1C 5001331 171015002 /nfs/dbraw/zinc/01/50/02/171015002.db2.gz QGGPRRFHNQJPRO-UHFFFAOYSA-N 0 0 195.266 1.676 50 0 ADAARN CC(=O)CCC(C(C)=O)C(C)=O 4878395 171015052 /nfs/dbraw/zinc/01/50/52/171015052.db2.gz RQZJIXZNJBCGQC-UHFFFAOYSA-N 0 0 170.208 1.150 50 0 ADAARN O=c1cc(Br)cc[nH]1 5037781 171015125 /nfs/dbraw/zinc/01/51/25/171015125.db2.gz SSLMGOKTIUIZLY-UHFFFAOYSA-N 0 0 173.997 1.137 50 0 in-vitro ADAARN C[C@@H]1CC2(CCC1=O)OCCO2 4995207 171015131 /nfs/dbraw/zinc/01/51/31/171015131.db2.gz AFCOTJOAYFEMMV-SSDOTTSWSA-N 0 0 170.208 1.119 50 0 in-vitro ADAARN CC(=O)Nc1cccc(N)c1C 5159706 171015579 /nfs/dbraw/zinc/01/55/79/171015579.db2.gz TZEOVCYRUCGICH-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 in-vitro ADAARN Oc1cccc(N2CCCC2)c1 5161791 171015672 /nfs/dbraw/zinc/01/56/72/171015672.db2.gz BMTDPXOFINIBGC-UHFFFAOYSA-N 0 0 163.220 1.992 50 0 in-vitro ADAARN Cc1ccccc1OCC(N)=S 5175355 171015728 /nfs/dbraw/zinc/01/57/28/171015728.db2.gz JPNRYHKCACAJNG-UHFFFAOYSA-N 0 0 181.260 1.660 50 0 ADAARN CNc1ccc(NC(C)=O)cc1 5138004 171015742 /nfs/dbraw/zinc/01/57/42/171015742.db2.gz KFOAZAKXCKGMHP-UHFFFAOYSA-N 0 0 164.208 1.687 50 0 ADAARN Oc1ccc(O)cc1 5133378 171015809 /nfs/dbraw/zinc/01/58/09/171015809.db2.gz QIGBRXMKCJKVMJ-UHFFFAOYSA-N 0 0 110.112 1.098 50 0 endogenous,fda ADAARN S=C1N[C@@H]2CCCC[C@H]2N1 5133957 171015826 /nfs/dbraw/zinc/01/58/26/171015826.db2.gz INYFNNKRGLROQV-PHDIDXHHSA-N 0 0 156.254 1.187 50 0 in-vitro ADAARN O=c1[nH]c(=O)c2cc(Cl)ccc2o1 5117264 171015853 /nfs/dbraw/zinc/01/58/53/171015853.db2.gz QYCPYRXDUHFORA-UHFFFAOYSA-N 0 0 197.577 1.135 50 0 ADAARN CO[C@@H](C(C)=O)c1ccccc1 5283723 171016050 /nfs/dbraw/zinc/01/60/50/171016050.db2.gz JBZKUMYCNPNIJF-JTQLQIEISA-N 0 0 164.204 1.963 50 0 in-vitro ADAARN COc1ccccc1CNC(C)=O 5283502 171016106 /nfs/dbraw/zinc/01/61/06/171016106.db2.gz UKDWIXWBWBKHRG-UHFFFAOYSA-N 0 0 179.219 1.331 50 0 ADAARN Cc1ccccc1NS(C)(=O)=O 5332515 171016130 /nfs/dbraw/zinc/01/61/30/171016130.db2.gz KSWJWTKGCHLIIX-UHFFFAOYSA-N 0 0 185.248 1.367 50 0 ADAARN COc1ccccc1NCCO 5319644 171016166 /nfs/dbraw/zinc/01/61/66/171016166.db2.gz CWDMDQXDGXFQFX-UHFFFAOYSA-N 0 0 167.208 1.099 50 0 in-vitro ADAARN C/C=C/C(=O)N1CCCCCC1 5223386 171016201 /nfs/dbraw/zinc/01/62/01/171016201.db2.gz ZPOCONUOZPXTGD-FARCUNLSSA-N 0 0 167.252 1.965 50 0 ADAARN COC(=O)[C@@H]1CCc2ccccc21 5354758 171016254 /nfs/dbraw/zinc/01/62/54/171016254.db2.gz JQCVEFYPCNDKFW-SNVBAGLBSA-N 0 0 176.215 1.889 50 0 in-vitro ADAARN CCOC(=O)Cc1ccccc1F 5240456 171016323 /nfs/dbraw/zinc/01/63/23/171016323.db2.gz OFWMNCYZASDVSS-UHFFFAOYSA-N 0 0 182.194 1.931 50 0 in-vitro ADAARN Cc1ccc2[nH]cc(CO)c(=O)c2c1 5350151 171016336 /nfs/dbraw/zinc/01/63/36/171016336.db2.gz BRNXLMHMXUEFTG-UHFFFAOYSA-N 0 0 189.214 1.329 50 0 ADAARN C/C=C\CCCO 5225098 171016346 /nfs/dbraw/zinc/01/63/46/171016346.db2.gz VTIODUHBZHNXFP-IHWYPQMZSA-N 0 0 100.161 1.335 50 0 endogenous,in-man ADAARN c1ccc(C2=NCCC2)nc1 5181547 171016384 /nfs/dbraw/zinc/01/63/84/171016384.db2.gz NVYOSBQIPCBNNK-UHFFFAOYSA-N 0 0 146.193 1.665 50 0 in-vitro ADAARN CN1CCCC1=S 5343201 171016449 /nfs/dbraw/zinc/01/64/49/171016449.db2.gz OQILOJRSIWGQSM-UHFFFAOYSA-N 0 0 115.201 1.039 50 0 in-vitro ADAARN C[S@@](=O)C(C)(C)C 5227340 171016477 /nfs/dbraw/zinc/01/64/77/171016477.db2.gz YPRPSRLQZMDWFO-ZETCQYMHSA-N 0 0 120.217 1.163 50 0 ADAARN COC(=O)[C@H]1CCc2ccccc21 5355105 171016483 /nfs/dbraw/zinc/01/64/83/171016483.db2.gz JQCVEFYPCNDKFW-JTQLQIEISA-N 0 0 176.215 1.889 50 0 in-vitro ADAARN O=C1C=C(Nc2ccccc2)CN1 5336663 171016496 /nfs/dbraw/zinc/01/64/96/171016496.db2.gz MOWJANFHQZZWCI-UHFFFAOYSA-N 0 0 174.203 1.112 50 0 ADAARN COC1=CCC=C(OC)C1 5355673 171016520 /nfs/dbraw/zinc/01/65/20/171016520.db2.gz MDBSJHGNFNKPTA-UHFFFAOYSA-N 0 0 140.182 1.841 50 0 ADAARN COc1ccc(NN)c(C)c1 5239410 171016580 /nfs/dbraw/zinc/01/65/80/171016580.db2.gz CLTUZVAQYOUQDJ-UHFFFAOYSA-N 0 0 152.197 1.289 50 0 ADAARN CCC/C=C\CCO 5225091 171016654 /nfs/dbraw/zinc/01/66/54/171016654.db2.gz SDZQUCJFTUULJX-PLNGDYQASA-N 0 0 114.188 1.725 50 0 ADAARN CC(=O)Nc1ccc2c[nH]nc2c1 5291601 171016661 /nfs/dbraw/zinc/01/66/61/171016661.db2.gz HOQHKYACTYMRFK-UHFFFAOYSA-N 0 0 175.191 1.521 50 0 ADAARN COc1ccccc1C(=O)C=O 5240944 171016698 /nfs/dbraw/zinc/01/66/98/171016698.db2.gz FOEJETVWOFOEDE-UHFFFAOYSA-N 0 0 164.160 1.077 50 0 ADAARN O=C1C=C(NCc2ccccc2)CO1 5646811 171017092 /nfs/dbraw/zinc/01/70/92/171017092.db2.gz JVDKXMKPYLYITQ-UHFFFAOYSA-N 0 0 189.214 1.217 50 0 ADAARN CC(C)CC(=O)N(C)C 5497443 171017240 /nfs/dbraw/zinc/01/72/40/171017240.db2.gz LVQDLURAEDSMES-UHFFFAOYSA-N 0 0 129.203 1.121 50 0 in-vitro ADAARN Cc1ccccc1C(=O)NC1CC1 5620203 171017249 /nfs/dbraw/zinc/01/72/49/171017249.db2.gz UTJOZVQZEZJWFR-UHFFFAOYSA-N 0 0 175.231 1.887 50 0 ADAARN Cc1ccccc1CNS(C)(=O)=O 5549116 171017659 /nfs/dbraw/zinc/01/76/59/171017659.db2.gz RASWFUWSHFRUSX-UHFFFAOYSA-N 0 0 199.275 1.044 50 0 ADAARN Nc1n[nH]c2nc3ccccc3nc12 5543794 171017666 /nfs/dbraw/zinc/01/76/66/171017666.db2.gz DWHVZCLBMTZRQM-UHFFFAOYSA-N 0 0 185.190 1.088 50 0 in-vitro ADAARN CC(=O)C(=O)Nc1ccc(Cl)cc1 5517933 171017678 /nfs/dbraw/zinc/01/76/78/171017678.db2.gz NXVUOSCKVKOPDF-UHFFFAOYSA-N 0 0 197.621 1.868 50 0 ADAARN NC(=S)COc1ccccc1 5647051 171017688 /nfs/dbraw/zinc/01/76/88/171017688.db2.gz XORPVBXCJIPCBQ-UHFFFAOYSA-N 0 0 167.233 1.352 50 0 in-vitro ADAARN S=C1N=NC(c2ccco2)N1 5731209 171017888 /nfs/dbraw/zinc/01/78/88/171017888.db2.gz PQFBWTHPDGFZBD-UHFFFAOYSA-N 0 0 167.193 1.353 50 0 in-vitro ADAARN Oc1cccc(O)c1Cl 5784422 171017891 /nfs/dbraw/zinc/01/78/91/171017891.db2.gz SWZVJOLLQTWFCW-UHFFFAOYSA-N 0 0 144.557 1.751 50 0 in-vitro ADAARN COC(=N)C(C)C 5715333 171017941 /nfs/dbraw/zinc/01/79/41/171017941.db2.gz BPMGFNCDRVFXEG-UHFFFAOYSA-N 0 0 101.149 1.266 50 0 in-vitro ADAARN CC/C=C/C(=O)OCC 5761823 171018005 /nfs/dbraw/zinc/01/80/05/171018005.db2.gz AGMKVZDPATUSMS-AATRIKPKSA-N 0 0 128.171 1.516 50 0 in-vitro ADAARN CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O 5765391 171018046 /nfs/dbraw/zinc/01/80/46/171018046.db2.gz YVCUGZBVCHODNB-WEDXCCLWSA-N 0 0 170.252 1.715 50 0 biogenic,in-vitro ADAARN S=C1N=NC(c2ccccn2)O1 5771478 171018092 /nfs/dbraw/zinc/01/80/92/171018092.db2.gz KXNWRPICZLNODY-UHFFFAOYSA-N 0 0 179.204 1.420 50 0 in-vitro ADAARN COc1ccccc1NC(N)=S 5734281 171018153 /nfs/dbraw/zinc/01/81/53/171018153.db2.gz HXCHZMHFZXNFIX-UHFFFAOYSA-N 0 0 182.248 1.351 50 0 in-vitro ADAARN Oc1cccc2c1OCCO2 5784864 171018232 /nfs/dbraw/zinc/01/82/32/171018232.db2.gz IGXSSRPZRAIXQF-UHFFFAOYSA-N 0 0 152.149 1.163 50 0 in-vitro ADAARN FC(F)(F)c1n[nH]c2c1CCC2 5799093 171018386 /nfs/dbraw/zinc/01/83/86/171018386.db2.gz STVFXOQFVSGNKN-UHFFFAOYSA-N 0 0 176.141 1.917 50 0 ADAARN Cc1ccc2[nH]c3c(=O)[nH]ncc3c2c1 5818458 171018454 /nfs/dbraw/zinc/01/84/54/171018454.db2.gz VBWJMUHVGCOFHX-UHFFFAOYSA-N 0 0 199.213 1.713 50 0 ADAARN C[C@H]1CCOC1 6037606 171018555 /nfs/dbraw/zinc/01/85/55/171018555.db2.gz LJPCNSSTRWGCMZ-YFKPBYRVSA-N 0 0 86.134 1.043 50 0 ADAARN N#[N+]c1ccc(S(=O)(=O)[O-])cc1 5842269 171018655 /nfs/dbraw/zinc/01/86/55/171018655.db2.gz UEUIKXVPXLWUDU-UHFFFAOYSA-O 0 0 185.184 1.418 50 0 in-vitro ADAARN NC(=O)c1ccc2c(c1)CCCC2 5844293 171018663 /nfs/dbraw/zinc/01/86/63/171018663.db2.gz QMYMOARPAJVXDF-UHFFFAOYSA-N 0 0 175.231 1.664 50 0 in-vitro ADAARN OCCSC(F)(F)F 6021252 171018696 /nfs/dbraw/zinc/01/86/96/171018696.db2.gz KRRYVMQCWOCSCG-UHFFFAOYSA-N 0 0 146.133 1.232 50 0 in-vitro ADAARN NC1=NC(=O)[C@@H](c2ccccc2)S1 6061849 171018774 /nfs/dbraw/zinc/01/87/74/171018774.db2.gz YAMZDYXKCLQXKP-SSDOTTSWSA-N 0 0 192.243 1.316 50 0 ADAARN C/C=C/C(=O)O[C@@H](C)CC 5924972 171018816 /nfs/dbraw/zinc/01/88/16/171018816.db2.gz KAKJZWSUVDRWQU-KNIZRNDPSA-N 0 0 142.198 1.904 50 0 ADAARN CC1(C)OCC=CCO1 5850415 171018881 /nfs/dbraw/zinc/01/88/81/171018881.db2.gz ATZGUXPLGMKHOR-UHFFFAOYSA-N 0 0 128.171 1.326 50 0 in-vitro ADAARN NC(=S)CCc1ccccc1 5900088 171018910 /nfs/dbraw/zinc/01/89/10/171018910.db2.gz LDFXFTLANQXFQF-UHFFFAOYSA-N 0 0 165.261 1.905 50 0 in-vitro ADAARN CCCC1N=NC(=S)S1 5925040 171018914 /nfs/dbraw/zinc/01/89/14/171018914.db2.gz PYVUFGZVZNBZRY-UHFFFAOYSA-N 0 0 160.267 1.779 50 0 ADAARN C[C@@H]1OC(=O)c2cccc(N)c21 5930171 171018942 /nfs/dbraw/zinc/01/89/42/171018942.db2.gz OLARWMMQYDRQHZ-YFKPBYRVSA-N 0 0 163.176 1.500 50 0 ADAARN C[C@H]1CCSC1 6037619 171019057 /nfs/dbraw/zinc/01/90/57/171019057.db2.gz DLABLFPCTXRQMY-YFKPBYRVSA-N 0 0 102.202 1.759 50 0 in-vitro ADAARN CCOC(=O)Cc1ccc(O)cc1O 5856007 171019112 /nfs/dbraw/zinc/01/91/12/171019112.db2.gz GADHUKQASVRNQF-UHFFFAOYSA-N 0 0 196.202 1.203 50 0 biogenic ADAARN c1csc(C2OCCO2)c1 5945338 171019144 /nfs/dbraw/zinc/01/91/44/171019144.db2.gz FHPFDCRNWLVVHD-UHFFFAOYSA-N 0 0 156.206 1.794 50 0 in-vitro ADAARN C[C@H]1OC(=O)c2cccc(N)c21 5929783 171019263 /nfs/dbraw/zinc/01/92/63/171019263.db2.gz OLARWMMQYDRQHZ-RXMQYKEDSA-N 0 0 163.176 1.500 50 0 ADAARN CCCC1N=NC(=S)N1C1CC1 5855366 171019264 /nfs/dbraw/zinc/01/92/64/171019264.db2.gz GCPFABLWTAJFMO-UHFFFAOYSA-N 0 0 183.280 1.854 50 0 ADAARN [O-][n+]1ccc(C(F)(F)F)cc1 6091543 171019364 /nfs/dbraw/zinc/01/93/64/171019364.db2.gz WDUUZHQOZHEULL-UHFFFAOYSA-N 0 0 163.098 1.339 50 0 ADAARN COc1ccccc1C(=O)NC1CC1 6248891 171019423 /nfs/dbraw/zinc/01/94/23/171019423.db2.gz HPZLVTIFFJXHOP-UHFFFAOYSA-N 0 0 191.230 1.587 50 0 ADAARN COc1ccc2[nH]cc(CO)c2c1 6258895 171019497 /nfs/dbraw/zinc/01/94/97/171019497.db2.gz CMHPTCVFDZJNBG-UHFFFAOYSA-N 0 0 177.203 1.669 50 0 ADAARN CCCC1N=NC(=S)N1CCC 6400076 171019615 /nfs/dbraw/zinc/01/96/15/171019615.db2.gz QJDURWGBLJAZHA-UHFFFAOYSA-N 0 0 185.296 1.929 50 0 ADAARN NC(=S)c1ccccc1Cl 6095155 171019672 /nfs/dbraw/zinc/01/96/72/171019672.db2.gz FLQYOORLPNYQEV-UHFFFAOYSA-N 0 0 171.652 1.974 50 0 ADAARN O=c1[nH]c(-c2ccccc2)co1 6116795 171019733 /nfs/dbraw/zinc/01/97/33/171019733.db2.gz FXJBHVJHXKVCQM-UHFFFAOYSA-N 0 0 161.160 1.635 50 0 ADAARN Cc1ccnc(C)n1 6071990 171019736 /nfs/dbraw/zinc/01/97/36/171019736.db2.gz PMCOWOCKUQWYRL-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 ADAARN CC(=O)Nc1ccc(=S)[nH]c1 6293789 171019770 /nfs/dbraw/zinc/01/97/70/171019770.db2.gz NFNSLAPHFZORDL-UHFFFAOYSA-N 0 0 168.221 1.703 50 0 ADAARN NC(=O)c1cccc2cccnc12 6095019 171019789 /nfs/dbraw/zinc/01/97/89/171019789.db2.gz HPQRQAOVNXWEEQ-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 in-vivo ADAARN CCOC(=O)C[C@@H]1CCC(=O)C1 139045235 171019812 /nfs/dbraw/zinc/01/98/12/171019812.db2.gz SAOBKJVHYFWLEL-SSDOTTSWSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN NC1=NC(=O)[C@H](c2ccccc2)S1 6112216 171019820 /nfs/dbraw/zinc/01/98/20/171019820.db2.gz YAMZDYXKCLQXKP-ZETCQYMHSA-N 0 0 192.243 1.316 50 0 ADAARN O=C(/C=C/c1ccco1)n1cccn1 6333929 171019833 /nfs/dbraw/zinc/01/98/33/171019833.db2.gz BHQDGWGLAIFBKL-SNAWJCMRSA-N 0 0 188.186 1.830 50 0 ADAARN N#[N+]c1ccc(C(=O)[O-])cc1 6092727 171019844 /nfs/dbraw/zinc/01/98/44/171019844.db2.gz JYIPBOWHXAOZII-UHFFFAOYSA-O 0 0 149.129 1.869 50 0 in-vitro ADAARN Cc1ccccc1[C@H]1CCC(=O)NC1 6719004 171020286 /nfs/dbraw/zinc/02/02/86/171020286.db2.gz YIIVRXWZYPONEV-JTQLQIEISA-N 0 0 189.258 1.989 50 0 ADAARN NC(=S)c1cccc(O)c1 6511741 171020295 /nfs/dbraw/zinc/02/02/95/171020295.db2.gz IDIHGRWUQGTNKS-UHFFFAOYSA-N 0 0 153.206 1.026 50 0 in-vitro ADAARN Nc1n[nH]cc1-c1ccc(F)cc1 6737397 171020334 /nfs/dbraw/zinc/02/03/34/171020334.db2.gz SIXWIUJQBBANGK-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 in-vitro ADAARN c1cnc2c(c1)NCCS2 6750293 171020336 /nfs/dbraw/zinc/02/03/36/171020336.db2.gz DQOOELMGDDSIBB-UHFFFAOYSA-N 0 0 152.222 1.599 50 0 in-vitro ADAARN CCOC(=O)C[C@@H]1CCCCO1 6658115 171020418 /nfs/dbraw/zinc/02/04/18/171020418.db2.gz ODBPUDIQDAAIJC-QMMMGPOBSA-N 0 0 172.224 1.509 50 0 ADAARN CCOC(=O)CSc1ccccn1 6698756 171020485 /nfs/dbraw/zinc/02/04/85/171020485.db2.gz HSXSCFBUTNCJFR-UHFFFAOYSA-N 0 0 197.259 1.737 50 0 ADAARN O=c1[nH]c(=S)[nH]cc1Cl 6565555 171020495 /nfs/dbraw/zinc/02/04/95/171020495.db2.gz PPZCMIFVHYZLQV-UHFFFAOYSA-N 0 0 162.601 1.124 50 0 ADAARN Nc1n[nH]cc1-c1cccs1 6740902 171020514 /nfs/dbraw/zinc/02/05/14/171020514.db2.gz AYROYQBHFFRDPV-UHFFFAOYSA-N 0 0 165.221 1.720 50 0 ADAARN NC(=S)Cc1cccs1 6668132 171020601 /nfs/dbraw/zinc/02/06/01/171020601.db2.gz LUKDARXVJHRFMQ-UHFFFAOYSA-N 0 0 157.263 1.577 50 0 ADAARN Nc1n[nH]cc1-c1cccnc1 6733666 171020633 /nfs/dbraw/zinc/02/06/33/171020633.db2.gz XFTJTKIDLRCJBT-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 ADAARN Cc1ccccc1[C@@H]1CCC(=O)NC1 6719003 171020739 /nfs/dbraw/zinc/02/07/39/171020739.db2.gz YIIVRXWZYPONEV-SNVBAGLBSA-N 0 0 189.258 1.989 50 0 ADAARN CCOC(=O)CSc1ncccn1 6699911 171020763 /nfs/dbraw/zinc/02/07/63/171020763.db2.gz IPVXVPWQCQMKII-UHFFFAOYSA-N 0 0 198.247 1.132 50 0 ADAARN Cn1nccc1C(=O)N1CCCCC1 6727193 171020771 /nfs/dbraw/zinc/02/07/71/171020771.db2.gz VEEMQOUXLYJBTC-UHFFFAOYSA-N 0 0 193.250 1.046 50 0 ADAARN CN(C)c1nc(Cl)c(C=O)s1 7989011 171020962 /nfs/dbraw/zinc/02/09/62/171020962.db2.gz WQEAFACWNKVEMO-UHFFFAOYSA-N 0 0 190.655 1.675 50 0 ADAARN Brc1c[nH]cn1 8294972 171021047 /nfs/dbraw/zinc/02/10/47/171021047.db2.gz FHZALEJIENDROK-UHFFFAOYSA-N 0 0 146.975 1.172 50 0 in-vitro ADAARN Cc1ccnc(C)c1 8294954 171021050 /nfs/dbraw/zinc/02/10/50/171021050.db2.gz JYYNAJVZFGKDEQ-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 endogenous,in-man ADAARN Cc1ccccc1CNc1nn[nH]n1 7039492 171021179 /nfs/dbraw/zinc/02/11/79/171021179.db2.gz XHIGRGYSKLCXAF-UHFFFAOYSA-N 0 0 189.222 1.120 50 0 ADAARN NC(=O)c1csc2c1CCCC2 6857810 171021197 /nfs/dbraw/zinc/02/11/97/171021197.db2.gz VTJUDAHMLJPMOG-UHFFFAOYSA-N 0 0 181.260 1.726 50 0 ADAARN COc1ccc2[nH]c(C(N)=O)cc2c1 8494118 171021248 /nfs/dbraw/zinc/02/12/48/171021248.db2.gz DVXWLUUAUIACMF-UHFFFAOYSA-N 0 0 190.202 1.275 50 0 ADAARN O=c1[nH]ncc(Cl)c1Cl 8612671 171021345 /nfs/dbraw/zinc/02/13/45/171021345.db2.gz VJWXIRQLLGYIDI-UHFFFAOYSA-N 0 0 164.979 1.077 50 0 in-vitro ADAARN Nc1ccc2[nH]c(=S)[nH]c2c1 8581373 171021417 /nfs/dbraw/zinc/02/14/17/171021417.db2.gz BXDMTLVCACMNJO-UHFFFAOYSA-N 0 0 165.221 1.808 50 0 in-vitro ADAARN O[C@@H](C[C@@H]1CO1)c1ccccc1 38338441 171021592 /nfs/dbraw/zinc/02/15/92/171021592.db2.gz RFRDVDYYALLWRW-ZJUUUORDSA-N 0 0 164.204 1.509 50 0 ADAARN CCN1C(=O)C(=O)c2cc(F)ccc21 8226970 171021594 /nfs/dbraw/zinc/02/15/94/171021594.db2.gz FKXXSAUARGEYGP-UHFFFAOYSA-N 0 0 193.177 1.375 50 0 in-vitro ADAARN COc1ccc2[nH]c(=O)cc(C)c2c1 8579655 171021598 /nfs/dbraw/zinc/02/15/98/171021598.db2.gz VGQWDNJRHAWUNX-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 ADAARN CC(C)(C)C(=O)CSc1nc[nH]n1 8332718 171021601 /nfs/dbraw/zinc/02/16/01/171021601.db2.gz GPUJIXSHTOHJNU-UHFFFAOYSA-N 0 0 199.279 1.512 50 0 ADAARN CCN1C(=O)C(=O)c2cccc(C)c21 8226961 171021612 /nfs/dbraw/zinc/02/16/12/171021612.db2.gz CZJDGMHPYAMRDF-UHFFFAOYSA-N 0 0 189.214 1.544 50 0 ADAARN Cc1ccnc(C=O)c1 8698222 171021705 /nfs/dbraw/zinc/02/17/05/171021705.db2.gz UAKMHSRHDUBNJR-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN COc1ccccc1C(N)=S 8685363 171021847 /nfs/dbraw/zinc/02/18/47/171021847.db2.gz YNEHBLLUZJTDOL-UHFFFAOYSA-N 0 0 167.233 1.329 50 0 in-vitro ADAARN S=c1ccc(Cl)n[nH]1 8616233 171021891 /nfs/dbraw/zinc/02/18/91/171021891.db2.gz ABQHEWLZYZQXHY-UHFFFAOYSA-N 0 0 146.602 1.419 50 0 in-vitro ADAARN O=c1cc(-c2ccccc2)nc[nH]1 8700022 171021901 /nfs/dbraw/zinc/02/19/01/171021901.db2.gz OATNBMJACLEOTB-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN COc1ccc2c(C)cc(=O)[nH]c2c1 8828686 171021916 /nfs/dbraw/zinc/02/19/16/171021916.db2.gz MXLWDNBRJGOMLA-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN NC(=O)c1ccc(N)cc1Cl 8732462 171021939 /nfs/dbraw/zinc/02/19/39/171021939.db2.gz XTCHLLLRWDYHRD-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN NC(=O)c1cc(N)ccc1Cl 8732435 171021959 /nfs/dbraw/zinc/02/19/59/171021959.db2.gz KBIUWISITKJWTA-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN CC(C)(O)C(F)(F)C(F)(F)F 8698341 171021966 /nfs/dbraw/zinc/02/19/66/171021966.db2.gz VZNSVWKHKHDGCM-UHFFFAOYSA-N 0 0 178.100 1.955 50 0 in-vitro ADAARN CCCCc1c(C)nc(N)[nH]c1=O 8648785 171022005 /nfs/dbraw/zinc/02/20/05/171022005.db2.gz VYCNDBQWMCGZAA-UHFFFAOYSA-N 0 0 181.239 1.003 50 0 in-vitro ADAARN O=Cc1cccn1-c1cccc(O)c1 8701920 171022034 /nfs/dbraw/zinc/02/20/34/171022034.db2.gz MTEZMSVKBFEPHH-UHFFFAOYSA-N 0 0 187.198 1.995 50 0 ADAARN Oc1ccc(Cn2cncn2)cc1 8731313 171022043 /nfs/dbraw/zinc/02/20/43/171022043.db2.gz DHGHMNOUPYIXRU-UHFFFAOYSA-N 0 0 175.191 1.032 50 0 ADAARN Fc1c[nH]cc1F 8700552 171022064 /nfs/dbraw/zinc/02/20/64/171022064.db2.gz BMJOPWQYDZAFDZ-UHFFFAOYSA-N 0 0 103.071 1.293 50 0 ADAARN Nc1n[nH]cc1-c1cccc(F)c1 9238294 171022078 /nfs/dbraw/zinc/02/20/78/171022078.db2.gz AONYBEHEKIRSMN-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN COc1ccc2[nH]c(C)cc(=O)c2c1 8673128 171022101 /nfs/dbraw/zinc/02/21/01/171022101.db2.gz JEFIWGFOCYLOLA-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN C[C@H]1CC2(CCC1=O)OCCO2 8649778 171022146 /nfs/dbraw/zinc/02/21/46/171022146.db2.gz AFCOTJOAYFEMMV-ZETCQYMHSA-N 0 0 170.208 1.119 50 0 in-vitro ADAARN Cc1ccnc(F)c1C=O 8698250 171022229 /nfs/dbraw/zinc/02/22/29/171022229.db2.gz BUGTZTDZFFHVEN-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 ADAARN COc1ccc2[nH]ccc2n1 8700518 171022274 /nfs/dbraw/zinc/02/22/74/171022274.db2.gz WTIFEVSWZUSXQL-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 ADAARN COc1ccc2[nH]nc(C=O)c2c1 8698532 171022302 /nfs/dbraw/zinc/02/23/02/171022302.db2.gz MUSWNKMMIYVNJY-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 in-vitro ADAARN COc1ccc2[nH]ccc(=O)c2c1 8616248 171022308 /nfs/dbraw/zinc/02/23/08/171022308.db2.gz RVTLXJLNIDCHKT-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN Cc1ccc(Br)c(=O)[nH]1 8698092 171022368 /nfs/dbraw/zinc/02/23/68/171022368.db2.gz NYYSVYAQWWOZFG-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN c1cncc(NCC2CC2)c1 8699762 171022408 /nfs/dbraw/zinc/02/24/08/171022408.db2.gz OCUWBOKLVYIWDC-UHFFFAOYSA-N 0 0 148.209 1.904 50 0 in-vitro ADAARN O=c1sc2ccccc2nc1NO 8730044 171022411 /nfs/dbraw/zinc/02/24/11/171022411.db2.gz XGDUYBWNEVQFRU-UHFFFAOYSA-N 0 0 194.215 1.458 50 0 in-vitro ADAARN COC(=O)c1c(C)nc2ccccn12 9238473 171022422 /nfs/dbraw/zinc/02/24/22/171022422.db2.gz LRDHMQIRNWVJTH-UHFFFAOYSA-N 0 0 190.202 1.429 50 0 ADAARN Cc1ccnc(C=O)c1Cl 8698244 171022447 /nfs/dbraw/zinc/02/24/47/171022447.db2.gz WRNWASKGNIVGFK-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 ADAARN Fc1c(Cl)ncnc1Cl 8698232 171022451 /nfs/dbraw/zinc/02/24/51/171022451.db2.gz DGMIGAHDDPJOPN-UHFFFAOYSA-N 0 0 166.970 1.923 50 0 in-vitro ADAARN S=c1[nH]nc(C2CCCC2)[nH]1 9458269 171022785 /nfs/dbraw/zinc/02/27/85/171022785.db2.gz HGDXTQPSTSDWCC-UHFFFAOYSA-N 0 0 169.253 1.751 50 0 ADAARN CC(=O)Nc1cc(C)ccc1N 9879501 171022946 /nfs/dbraw/zinc/02/29/46/171022946.db2.gz CDOUPQQJGFCACL-UHFFFAOYSA-N 0 0 164.208 1.536 50 0 ADAARN c1cnc2c(c1)NCCC2 9738327 171023120 /nfs/dbraw/zinc/02/31/20/171023120.db2.gz OALXTMWCXNPUKJ-UHFFFAOYSA-N 0 0 134.182 1.440 50 0 in-vitro ADAARN CCOC(=O)Cc1c(C)nn(C)c1C 9306771 171023224 /nfs/dbraw/zinc/02/32/24/171023224.db2.gz KPADBJAWODCXTR-UHFFFAOYSA-N 0 0 196.250 1.143 50 0 ADAARN c1cc(C2OCCO2)ccn1 11535855 171023629 /nfs/dbraw/zinc/02/36/29/171023629.db2.gz SVJPYQRPFAAEJF-UHFFFAOYSA-N 0 0 151.165 1.127 50 0 ADAARN COc1ccccc1[C@@H]1COCCN1 11803320 171023640 /nfs/dbraw/zinc/02/36/40/171023640.db2.gz YRWHPTGNKPPZDT-JTQLQIEISA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN OCCSc1ccccn1 11535633 171023690 /nfs/dbraw/zinc/02/36/90/171023690.db2.gz VKXCZEICJYQFIT-UHFFFAOYSA-N 0 0 155.222 1.166 50 0 in-vitro ADAARN Cc1ccnc(C(F)(F)F)n1 11804113 171023717 /nfs/dbraw/zinc/02/37/17/171023717.db2.gz JHOQVQSTUMAGNQ-UHFFFAOYSA-N 0 0 162.114 1.804 50 0 ADAARN Cc1ccnc(-n2nc(C)cc2N)c1 11568461 171023740 /nfs/dbraw/zinc/02/37/40/171023740.db2.gz ZKPDBCSUDFMIBG-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 in-vitro ADAARN COC(=O)c1[nH]ccc1C 11804038 171023855 /nfs/dbraw/zinc/02/38/55/171023855.db2.gz YYBQAWKPLZMZEU-UHFFFAOYSA-N 0 0 139.154 1.110 50 0 in-vitro ADAARN COc1ccc2c(=O)cc(C)[nH]c2c1 11731145 171024226 /nfs/dbraw/zinc/02/42/26/171024226.db2.gz VXLZVELXYBOECH-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 in-vitro ADAARN CN(C)C(=O)/C=C/c1ccccc1 12341214 171024357 /nfs/dbraw/zinc/02/43/57/171024357.db2.gz AGTDAKUUKGHNCK-CMDGGOBGSA-N 0 0 175.231 1.788 50 0 in-vitro ADAARN CC(=O)OCC(=O)c1ccc(F)cc1 12336462 171024368 /nfs/dbraw/zinc/02/43/68/171024368.db2.gz NWWVLMFYYZBSGA-UHFFFAOYSA-N 0 0 196.177 1.572 50 0 in-vitro ADAARN Nc1ccc(Cl)c2nonc12 12243772 171024400 /nfs/dbraw/zinc/02/44/00/171024400.db2.gz YUOLFOGXRSCCNE-UHFFFAOYSA-N 0 0 169.571 1.458 50 0 in-vitro ADAARN O=S1(=O)CCC=C1Br 12173590 171024427 /nfs/dbraw/zinc/02/44/27/171024427.db2.gz IXIQTIKATBUZNM-UHFFFAOYSA-N 0 0 197.053 1.041 50 0 in-vitro ADAARN CN1C(=O)C(=O)c2cccc(Cl)c21 11919905 171024444 /nfs/dbraw/zinc/02/44/44/171024444.db2.gz JRICJMZRQHSQKB-UHFFFAOYSA-N 0 0 195.605 1.499 50 0 in-vitro ADAARN CC(=O)Nc1cccc2nsnc12 12341223 171024567 /nfs/dbraw/zinc/02/45/67/171024567.db2.gz HVBDCQSQTXJVJS-UHFFFAOYSA-N 0 0 193.231 1.650 50 0 ADAARN CCC/C=C\CO 12358736 171024583 /nfs/dbraw/zinc/02/45/83/171024583.db2.gz ZCHHRLHTBGRGOT-PLNGDYQASA-N 0 0 100.161 1.335 50 0 biogenic,in-vitro ADAARN O=c1[nH]c(=S)[nH]c2c1CCCC2 12173578 171024596 /nfs/dbraw/zinc/02/45/96/171024596.db2.gz BRCPOVNFTXLBPI-UHFFFAOYSA-N 0 0 182.248 1.311 50 0 in-vitro ADAARN NC(=O)c1ccccc1OC(F)F 36962703 171024603 /nfs/dbraw/zinc/02/46/03/171024603.db2.gz FZUSBOGONMYVAH-UHFFFAOYSA-N 0 0 187.145 1.387 50 0 ADAARN O=c1[nH]ncc2c1[nH]c1ccccc12 12249838 171024660 /nfs/dbraw/zinc/02/46/60/171024660.db2.gz PPZLFMXDTOJEPB-UHFFFAOYSA-N 0 0 185.186 1.404 50 0 ADAARN Cc1ccccc1C[C@@H](C[NH3+])C(=O)[O-] 11979059 171024812 /nfs/dbraw/zinc/02/48/12/171024812.db2.gz KZZXSXBPTLTOFP-JTQLQIEISA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN O=C1CC[C@@H](C(=O)c2cccs2)O1 11999650 171024903 /nfs/dbraw/zinc/02/49/03/171024903.db2.gz PAACCVKWVSDZDC-LURJTMIESA-N 0 0 196.227 1.636 50 0 ADAARN FC(F)(F)c1nnc2cc[nH]cc1-2 11919527 171025002 /nfs/dbraw/zinc/02/50/02/171025002.db2.gz QVHPHQMHLWQWFX-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 in-vitro ADAARN NC(=O)c1cncc2c1CCCC2 11919478 171025010 /nfs/dbraw/zinc/02/50/10/171025010.db2.gz PQEQICRYUKPYNS-UHFFFAOYSA-N 0 0 176.219 1.059 50 0 ADAARN Cc1ccccc1C[C@H](C[NH3+])C(=O)[O-] 11979070 171025043 /nfs/dbraw/zinc/02/50/43/171025043.db2.gz KZZXSXBPTLTOFP-SNVBAGLBSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN O=Cc1ccccc1Cn1cncn1 12370348 171025261 /nfs/dbraw/zinc/02/52/61/171025261.db2.gz XPXZXSFDTOZFQQ-UHFFFAOYSA-N 0 0 187.202 1.139 50 0 in-vitro ADAARN CN1CCc2cc(C=O)ccc21 12370601 171025369 /nfs/dbraw/zinc/02/53/69/171025369.db2.gz OZQGVTARHLDSTI-UHFFFAOYSA-N 0 0 161.204 1.491 50 0 in-vitro ADAARN C[S@@](=N)(=O)c1ccccc1 12402895 171025371 /nfs/dbraw/zinc/02/53/71/171025371.db2.gz YFYIDTVGWCYSEO-SNVBAGLBSA-N 0 0 155.222 1.722 50 0 in-vitro ADAARN O=Cc1cccc(Cn2cccn2)c1 12370541 171025413 /nfs/dbraw/zinc/02/54/13/171025413.db2.gz VKSSMLBTEXYZDT-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN CCO/C=C\Br 12359516 171025477 /nfs/dbraw/zinc/02/54/77/171025477.db2.gz BCFCTTHZFYZOHT-ARJAWSKDSA-N 0 0 151.003 1.889 50 0 in-vitro ADAARN O=Cc1cccc2ccnn12 12359564 171025514 /nfs/dbraw/zinc/02/55/14/171025514.db2.gz SGNBVQKSJWCGOJ-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN CN1CCC/C(=C\Cl)C1=O 12416743 171025517 /nfs/dbraw/zinc/02/55/17/171025517.db2.gz JLDOAZHTDVIZJR-AATRIKPKSA-N 0 0 159.616 1.361 50 0 ADAARN FC(F)(F)[C@@H]1CCCCN1 12404965 171025547 /nfs/dbraw/zinc/02/55/47/171025547.db2.gz NAXDEFXCCITWEU-YFKPBYRVSA-N 0 0 153.147 1.691 50 0 in-vitro ADAARN O=Cc1cccc(Cn2ccnc2)c1 12370273 171025552 /nfs/dbraw/zinc/02/55/52/171025552.db2.gz JMKQKKQFLYPQDD-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN Cn1nccc1C1CC1 12396656 171025568 /nfs/dbraw/zinc/02/55/68/171025568.db2.gz STJGYRNNFVLOBF-UHFFFAOYSA-N 0 0 122.171 1.298 50 0 ADAARN Cc1ccnc(Br)c1N 12496049 171025581 /nfs/dbraw/zinc/02/55/81/171025581.db2.gz RQGNAHOAQQVKDE-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN CC(=O)Nc1cc(N)ccc1Cl 12379570 171025628 /nfs/dbraw/zinc/02/56/28/171025628.db2.gz KVTQSFAUWXNUGN-UHFFFAOYSA-N 0 0 184.626 1.881 50 0 in-vitro ADAARN COC(=O)c1c(C)nc(C)[nH]c1=S 12505308 171025664 /nfs/dbraw/zinc/02/56/64/171025664.db2.gz TZQAZKCDGQTMKW-UHFFFAOYSA-N 0 0 198.247 1.169 50 0 ADAARN O=c1nccc(C(F)(F)F)[nH]1 12360665 171025669 /nfs/dbraw/zinc/02/56/69/171025669.db2.gz WCEBFEVZTGLOHC-UHFFFAOYSA-N 0 0 164.086 1.201 50 0 in-vitro ADAARN CC(=O)Nc1cc(C(C)(C)C)on1 12379583 171025753 /nfs/dbraw/zinc/02/57/53/171025753.db2.gz IVSPXHDALVJYAJ-UHFFFAOYSA-N 0 0 182.223 1.931 50 0 ADAARN O=c1cc(C(F)F)n2nccc2[nH]1 12394382 171025770 /nfs/dbraw/zinc/02/57/70/171025770.db2.gz BIVSFLOGGTUYFO-UHFFFAOYSA-N 0 0 185.133 1.373 50 0 ADAARN O=Cc1cccc(Cn2cncn2)c1 12370298 171025824 /nfs/dbraw/zinc/02/58/24/171025824.db2.gz IBVURYHFXBPNCW-UHFFFAOYSA-N 0 0 187.202 1.139 50 0 in-vitro ADAARN c1ccc(C2OCCO2)nc1 13283088 171026079 /nfs/dbraw/zinc/02/60/79/171026079.db2.gz FPSCKCFSKOKOHC-UHFFFAOYSA-N 0 0 151.165 1.127 50 0 ADAARN S=c1cn[nH]c2ccccc12 13060587 171026139 /nfs/dbraw/zinc/02/61/39/171026139.db2.gz AAFXYAXUEFJBJF-UHFFFAOYSA-N 0 0 162.217 1.919 50 0 ADAARN CC(=O)Nc1cc(N)ccc1F 12505819 171026207 /nfs/dbraw/zinc/02/62/07/171026207.db2.gz IKJGIOJFOJSYLD-UHFFFAOYSA-N 0 0 168.171 1.366 50 0 ADAARN COc1ccccc1C(=O)N1CCC1 12973376 171026235 /nfs/dbraw/zinc/02/62/35/171026235.db2.gz UTDIJVKRDBGDES-UHFFFAOYSA-N 0 0 191.230 1.541 50 0 ADAARN CCCCC1C(=O)N=C(C)NC1=O 12652968 171026298 /nfs/dbraw/zinc/02/62/98/171026298.db2.gz XXRJTAFWNLQUCI-UHFFFAOYSA-N 0 0 182.223 1.539 50 0 ADAARN O=C([O-])C(C[C@@H]1CCC[NH2+]1)=C(F)F 12955342 171026456 /nfs/dbraw/zinc/02/64/56/171026456.db2.gz AADSEYMFBPZLJU-YFKPBYRVSA-N 0 0 191.177 1.364 50 0 ADAARN Cc1ccccc1O[C@@H](C)C(N)=O 12979356 171026486 /nfs/dbraw/zinc/02/64/86/171026486.db2.gz ZFLRLHTVCSZKID-QMMMGPOBSA-N 0 0 179.219 1.248 50 0 ADAARN CNc1ccc(C(C)=O)cc1 12956355 171026517 /nfs/dbraw/zinc/02/65/17/171026517.db2.gz GDBAYICEBDZUNM-UHFFFAOYSA-N 0 0 149.193 1.931 50 0 in-vitro ADAARN O=C([O-])C(C[C@H]1CCC[NH2+]1)=C(F)F 12955347 171026550 /nfs/dbraw/zinc/02/65/50/171026550.db2.gz AADSEYMFBPZLJU-RXMQYKEDSA-N 0 0 191.177 1.364 50 0 ADAARN CC1(C)OC(=O)C=C1N1CCCC1 12860073 171026574 /nfs/dbraw/zinc/02/65/74/171026574.db2.gz VYEIQIMHHODCNT-UHFFFAOYSA-N 0 0 181.235 1.302 50 0 ADAARN O=c1[nH]c(=S)[n-]c2sccc12 13143977 171026634 /nfs/dbraw/zinc/02/66/34/171026634.db2.gz SJFBCDCLMGDIRN-UHFFFAOYSA-N 0 0 184.245 1.647 50 0 in-vitro ADAARN Cc1ccccc1O[C@H](C)C(N)=O 12979354 171026650 /nfs/dbraw/zinc/02/66/50/171026650.db2.gz ZFLRLHTVCSZKID-MRVPVSSYSA-N 0 0 179.219 1.248 50 0 ADAARN NC(=S)Cc1cn2ccccc2n1 12506035 171026700 /nfs/dbraw/zinc/02/67/00/171026700.db2.gz VTGAXJHIDZMNEU-UHFFFAOYSA-N 0 0 191.259 1.163 50 0 in-vitro ADAARN O=[N+]([O-])/C=C/c1cccnc1 13227015 171026787 /nfs/dbraw/zinc/02/67/87/171026787.db2.gz HIXBXAXEKNYDHU-HWKANZROSA-N 0 0 150.137 1.329 50 0 in-vitro ADAARN Oc1ccc(O)c(F)c1 13539164 171026965 /nfs/dbraw/zinc/02/69/65/171026965.db2.gz GIMXWZYFIFOCBJ-UHFFFAOYSA-N 0 0 128.102 1.237 50 0 ADAARN C[NH+](C)[C@@H](C(=O)[O-])c1ccc(F)cc1 13483631 171027165 /nfs/dbraw/zinc/02/71/65/171027165.db2.gz HPWYTTSVBAFXAB-SECBINFHSA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN Clc1nc(Cl)c2nc[nH]c2n1 13516915 171027409 /nfs/dbraw/zinc/02/74/09/171027409.db2.gz RMFWVOLULURGJI-UHFFFAOYSA-N 0 0 189.005 1.660 50 0 in-vitro ADAARN Nc1ccc(F)c(O)c1 13542618 171027410 /nfs/dbraw/zinc/02/74/10/171027410.db2.gz XQYICHLOAMMXKE-UHFFFAOYSA-N 0 0 127.118 1.114 50 0 in-vitro ADAARN On1ccccc1=S 13524343 171027478 /nfs/dbraw/zinc/02/74/78/171027478.db2.gz YBBJKCMMCRQZMA-UHFFFAOYSA-N 0 0 127.168 1.455 50 0 in-man ADAARN C/C=C\CC(=O)OC 13509394 171027510 /nfs/dbraw/zinc/02/75/10/171027510.db2.gz KJALUUCEMMPKAC-ARJAWSKDSA-N 0 0 114.144 1.126 50 0 ADAARN O=c1[nH]ncc(N2CCCC2)c1Cl 13544032 171027535 /nfs/dbraw/zinc/02/75/35/171027535.db2.gz CMQXAJVJQMYVQC-UHFFFAOYSA-N 0 0 199.641 1.024 50 0 ADAARN Brc1c[nH]c2ncncc12 13379822 171027585 /nfs/dbraw/zinc/02/75/85/171027585.db2.gz CMXNUWNEWCACQH-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Oc1ccc(Cn2ccnc2)cc1 13549136 171027621 /nfs/dbraw/zinc/02/76/21/171027621.db2.gz ZEFROCQEWXHIEP-UHFFFAOYSA-N 0 0 174.203 1.637 50 0 in-vivo ADAARN COc1ccccc1O 13512224 171027680 /nfs/dbraw/zinc/02/76/80/171027680.db2.gz LHGVFZTZFXWLCP-UHFFFAOYSA-N 0 0 124.139 1.401 50 0 endogenous,world ADAARN O=Cc1ccc(Cl)c(O)c1 13386179 171027724 /nfs/dbraw/zinc/02/77/24/171027724.db2.gz UJAFGNAOINNEKQ-UHFFFAOYSA-N 0 0 156.568 1.858 50 0 in-vitro ADAARN [NH3+]C[C@@]1(C(=O)[O-])CC12CCCCC2 13643089 171027959 /nfs/dbraw/zinc/02/79/59/171027959.db2.gz NZSUXZDGKUBVPB-SNVBAGLBSA-N 0 0 183.251 1.370 50 0 ADAARN c1cnc2c(c1)CCN2 14007942 171027971 /nfs/dbraw/zinc/02/79/71/171027971.db2.gz ZFFYPGZDXUPKNK-UHFFFAOYSA-N 0 0 120.155 1.050 50 0 ADAARN [NH3+]C[C@]1(C(=O)[O-])CC12CCCCC2 13643092 171028054 /nfs/dbraw/zinc/02/80/54/171028054.db2.gz NZSUXZDGKUBVPB-JTQLQIEISA-N 0 0 183.251 1.370 50 0 ADAARN CCc1[nH]c(=S)[nH]c(=O)c1C 13998047 171028096 /nfs/dbraw/zinc/02/80/96/171028096.db2.gz DAWYXMLSWCGCEP-UHFFFAOYSA-N 0 0 170.237 1.303 50 0 ADAARN COc1ccc(OC(F)F)c(N)c1 14001787 171028320 /nfs/dbraw/zinc/02/83/20/171028320.db2.gz GJTGLFLORLUWRM-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 in-vitro ADAARN O=c1[nH][nH]c(=S)n1C1CCCCC1 13658470 171028472 /nfs/dbraw/zinc/02/84/72/171028472.db2.gz XLRPFBACBJJYFG-UHFFFAOYSA-N 0 0 199.279 1.739 50 0 ADAARN c1csc(C2=NCCN2)c1 13805946 171028488 /nfs/dbraw/zinc/02/84/88/171028488.db2.gz WKJSKRCSMISIOY-UHFFFAOYSA-N 0 0 152.222 1.098 50 0 in-vitro ADAARN O=c1cc(-c2ccco2)[nH]c(=S)[nH]1 13642549 171028580 /nfs/dbraw/zinc/02/85/80/171028580.db2.gz JBTDYJPIFGGRNA-UHFFFAOYSA-N 0 0 194.215 1.692 50 0 ADAARN CN(C)C(=O)C1CCCCC1 13716879 171028604 /nfs/dbraw/zinc/02/86/04/171028604.db2.gz JBCOYDRQCPJFHJ-UHFFFAOYSA-N 0 0 155.241 1.655 50 0 ADAARN NC(=S)CCc1ccccn1 14988561 171028699 /nfs/dbraw/zinc/02/86/99/171028699.db2.gz DTBYSYRKPJPTJH-UHFFFAOYSA-N 0 0 166.249 1.300 50 0 ADAARN Cc1ccc2[nH]c(=O)sc2c1 14984959 171028701 /nfs/dbraw/zinc/02/87/01/171028701.db2.gz ZJFQBNCCRYZGSL-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN O=c1[nH]oc2cc(F)ccc12 14980235 171028709 /nfs/dbraw/zinc/02/87/09/171028709.db2.gz IKEBFZVFBZYVLM-UHFFFAOYSA-N 0 0 153.112 1.673 50 0 ADAARN CC(=O)Nc1cc(Cl)ccn1 14983329 171028743 /nfs/dbraw/zinc/02/87/43/171028743.db2.gz WIPAEYIAUBBKRC-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 in-vitro ADAARN Nc1c(C(=O)[O-])c[nH+]c2ccccc12 14982158 171028831 /nfs/dbraw/zinc/02/88/31/171028831.db2.gz UEFKMJWKPVAVND-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN Nc1ccc2c(Cl)n[nH]c2c1 14983595 171028891 /nfs/dbraw/zinc/02/88/91/171028891.db2.gz DRRARKIFTNKQDW-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN COc1ccc2c(N)n[nH]c2c1 14985013 171028915 /nfs/dbraw/zinc/02/89/15/171028915.db2.gz HNOSKPXFWPKCPP-UHFFFAOYSA-N 0 0 163.180 1.154 50 0 in-vitro ADAARN O=Cc1cccc(Cl)n1 14982470 171028992 /nfs/dbraw/zinc/02/89/92/171028992.db2.gz XTRLIKXVRGWTKW-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN FC(F)(F)c1nc2cccnc2[nH]1 15042094 171029008 /nfs/dbraw/zinc/02/90/08/171029008.db2.gz ZARGVGOKPZAHDY-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 ADAARN COc1ccc2[nH]c(=O)sc2c1 14985077 171029060 /nfs/dbraw/zinc/02/90/60/171029060.db2.gz NMPYQLRSABFZAG-UHFFFAOYSA-N 0 0 181.216 1.598 50 0 in-vitro ADAARN COc1ccc2n[nH]cc2c1 14983627 171029096 /nfs/dbraw/zinc/02/90/96/171029096.db2.gz GZWWDKIVVTXLFL-UHFFFAOYSA-N 0 0 148.165 1.572 50 0 in-vitro ADAARN CNc1ccc(Cl)cc1CO 15021380 171029100 /nfs/dbraw/zinc/02/91/00/171029100.db2.gz PGGLZXOZUUVRJO-UHFFFAOYSA-N 0 0 171.627 1.874 50 0 in-vitro ADAARN Fc1cc(F)c2c[nH]nc2c1 14983967 171029155 /nfs/dbraw/zinc/02/91/55/171029155.db2.gz IVIBUEIPYSZJAI-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN Nc1ccc(Cl)c2c[nH]nc12 14985738 171029200 /nfs/dbraw/zinc/02/92/00/171029200.db2.gz ZKJOFZAKOCJTDQ-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN COc1ccc2c(C=O)[nH]nc2c1 14984582 171029265 /nfs/dbraw/zinc/02/92/65/171029265.db2.gz FURSDLDDYXMLBU-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 in-vitro ADAARN O=c1[nH]oc2cccc(F)c12 14980224 171029287 /nfs/dbraw/zinc/02/92/87/171029287.db2.gz LAMXJMFSONZHOP-UHFFFAOYSA-N 0 0 153.112 1.673 50 0 ADAARN C[NH+](C)[C@@H](C(=O)[O-])c1cccc(F)c1 15635571 171029440 /nfs/dbraw/zinc/02/94/40/171029440.db2.gz XQASWZXVXUKBDJ-SECBINFHSA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN C=C=CCCCO 15809780 171029467 /nfs/dbraw/zinc/02/94/67/171029467.db2.gz BJDLCEQTPOPUNP-UHFFFAOYSA-N 0 0 98.145 1.100 50 0 ADAARN Fc1cc(Cl)ncn1 15444568 171029475 /nfs/dbraw/zinc/02/94/75/171029475.db2.gz DLAFWIYXXOBITQ-UHFFFAOYSA-N 0 0 132.525 1.269 50 0 ADAARN C[NH+](C)[C@@H](C(=O)[O-])c1ccccc1F 15635568 171029531 /nfs/dbraw/zinc/02/95/31/171029531.db2.gz JCWUTEGWHABTTF-SECBINFHSA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN CC1(C)COC(c2ccccn2)=N1 15780126 171029656 /nfs/dbraw/zinc/02/96/56/171029656.db2.gz ZANPCQHDEUORJP-UHFFFAOYSA-N 0 0 176.219 1.637 50 0 ADAARN c1ccc(C2CCOCC2)nc1 15781579 171029747 /nfs/dbraw/zinc/02/97/47/171029747.db2.gz BVBHDYYQFLIXRS-UHFFFAOYSA-N 0 0 163.220 1.976 50 0 ADAARN O=c1cc(Br)c(F)c[nH]1 15684419 171029909 /nfs/dbraw/zinc/02/99/09/171029909.db2.gz JKVHUEUQXAQBQR-UHFFFAOYSA-N 0 0 191.987 1.277 50 0 ADAARN O=C([O-])c1ccc2c(c1)CC[NH2+]C2 16698348 171030166 /nfs/dbraw/zinc/03/01/66/171030166.db2.gz QEMYLDYQDFRTRT-UHFFFAOYSA-N 0 0 177.203 1.031 50 0 in-vitro ADAARN CC(=O)OCC(F)(F)C(F)(F)F 16158746 171030190 /nfs/dbraw/zinc/03/01/90/171030190.db2.gz VGXWWKJBLFEJLZ-UHFFFAOYSA-N 0 0 192.083 1.747 50 0 in-vitro ADAARN CC(=O)Nc1cccc([C@H](C)O)c1 16576689 171030267 /nfs/dbraw/zinc/03/02/67/171030267.db2.gz YFXFFCPMIMZRNE-ZETCQYMHSA-N 0 0 179.219 1.698 50 0 in-vitro ADAARN Cc1ccccc1[C@@H](C(=O)[O-])[NH+](C)C 16745759 171030293 /nfs/dbraw/zinc/03/02/93/171030293.db2.gz OKWSBWZEAAPYOZ-JTQLQIEISA-N 0 0 193.246 1.682 50 0 ADAARN OC/C=C/c1cc(F)cc(F)c1 16697784 171030295 /nfs/dbraw/zinc/03/02/95/171030295.db2.gz LTGHGWDPLZTILW-OWOJBTEDSA-N 0 0 170.158 1.970 50 0 in-vitro ADAARN NC(=S)C1CCCCC1 16137785 171030298 /nfs/dbraw/zinc/03/02/98/171030298.db2.gz JMMKXVYQBRGGJF-UHFFFAOYSA-N 0 0 143.255 1.853 50 0 in-vitro ADAARN Oc1ccc(F)c(O)c1 16158134 171030388 /nfs/dbraw/zinc/03/03/88/171030388.db2.gz XPOIJNIQXJYQOV-UHFFFAOYSA-N 0 0 128.102 1.237 50 0 in-vitro ADAARN COc1ccccc1OC(N)=O 16248155 171030469 /nfs/dbraw/zinc/03/04/69/171030469.db2.gz GAIKMRZQIUTWPW-UHFFFAOYSA-N 0 0 167.164 1.153 50 0 ADAARN O=C1CCSCC1 16046250 171030545 /nfs/dbraw/zinc/03/05/45/171030545.db2.gz OVRJVKCZJCNSOW-UHFFFAOYSA-N 0 0 116.185 1.083 50 0 in-vitro ADAARN Fc1cc(F)c2c(c1)NCC2 16083048 171030550 /nfs/dbraw/zinc/03/05/50/171030550.db2.gz SPLRNYJYNJAJHJ-UHFFFAOYSA-N 0 0 155.147 1.933 50 0 in-vitro ADAARN Cc1ccnc(C)c1O 16125312 171030561 /nfs/dbraw/zinc/03/05/61/171030561.db2.gz YOLWXYGTOQALFW-UHFFFAOYSA-N 0 0 123.155 1.404 50 0 in-vitro ADAARN NC(=O)c1csc(-c2ccco2)n1 37389958 171030571 /nfs/dbraw/zinc/03/05/71/171030571.db2.gz IVCOTJQUEYYHCU-UHFFFAOYSA-N 0 0 194.215 1.502 50 0 ADAARN COc1ccc2c(=O)cc[nH]c2c1 16124986 171030580 /nfs/dbraw/zinc/03/05/80/171030580.db2.gz NQUPXNZWBGZRQX-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 ADAARN O=c1[nH]snc1Cc1ccccc1 16125338 171030606 /nfs/dbraw/zinc/03/06/06/171030606.db2.gz URHDRLWOGCTEKL-UHFFFAOYSA-N 0 0 192.243 1.835 50 0 ADAARN Cc1ccccc1[C@H](C(=O)[O-])[NH+](C)C 16745756 171030611 /nfs/dbraw/zinc/03/06/11/171030611.db2.gz OKWSBWZEAAPYOZ-SNVBAGLBSA-N 0 0 193.246 1.682 50 0 ADAARN CNc1ccc(F)cc1OC 16159545 171030651 /nfs/dbraw/zinc/03/06/51/171030651.db2.gz XFBVWHXMTJVYSQ-UHFFFAOYSA-N 0 0 155.172 1.876 50 0 in-vitro ADAARN COc1ccc2c(C)n[nH]c2c1 16677928 171030654 /nfs/dbraw/zinc/03/06/54/171030654.db2.gz VDRWFBGSDLRPLK-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 in-vitro ADAARN CC(=O)Nc1cccc2[nH]c(C)nc12 16249015 171030674 /nfs/dbraw/zinc/03/06/74/171030674.db2.gz IZKKANAFMSXTOR-UHFFFAOYSA-N 0 0 189.218 1.830 50 0 ADAARN Cc1ccc2[nH]cc(CO)c2c1 16698232 171030697 /nfs/dbraw/zinc/03/06/97/171030697.db2.gz MLNSONWCLQMISN-UHFFFAOYSA-N 0 0 161.204 1.969 50 0 ADAARN CC(=O)Nc1cccc([C@@H](C)O)c1 16576687 171030725 /nfs/dbraw/zinc/03/07/25/171030725.db2.gz YFXFFCPMIMZRNE-SSDOTTSWSA-N 0 0 179.219 1.698 50 0 in-vitro ADAARN O=c1nc(-c2ccccc2)cc[nH]1 17111095 171030958 /nfs/dbraw/zinc/03/09/58/171030958.db2.gz LDORHCBMWSQLIU-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN COc1ccc2[nH]c(=O)ccc2c1 16969486 171031045 /nfs/dbraw/zinc/03/10/45/171031045.db2.gz MLHXCMWXUMCLNK-UHFFFAOYSA-N 0 0 175.187 1.537 50 0 in-vitro ADAARN CC(C)C(=O)C[C@H]1CCCO1 37464085 171031155 /nfs/dbraw/zinc/03/11/55/171031155.db2.gz YCMDQIOSDZRHLZ-MRVPVSSYSA-N 0 0 156.225 1.781 50 0 ADAARN O=[N+]([O-])/C=C/C(F)(F)F 16889905 171031309 /nfs/dbraw/zinc/03/13/09/171031309.db2.gz FCKHHHXXJZMXBH-OWOJBTEDSA-N 0 0 141.048 1.339 50 0 ADAARN Cc1ccc2[nH]c3c(=O)[nH]cnc3c2c1 17044481 171031315 /nfs/dbraw/zinc/03/13/15/171031315.db2.gz ZOMUHEYFQYFKOB-UHFFFAOYSA-N 0 0 199.213 1.713 50 0 biogenic ADAARN CC(C)C(=O)C[C@@H]1CCCO1 37464083 171031403 /nfs/dbraw/zinc/03/14/03/171031403.db2.gz YCMDQIOSDZRHLZ-QMMMGPOBSA-N 0 0 156.225 1.781 50 0 ADAARN O=c1[nH]nnc2cc(Cl)ccc12 16968920 171031467 /nfs/dbraw/zinc/03/14/67/171031467.db2.gz HGUMEYYQEBMJOW-UHFFFAOYSA-N 0 0 181.582 1.384 50 0 ADAARN C[C@H]1CC[C@@H](C)O1 17146431 171031473 /nfs/dbraw/zinc/03/14/73/171031473.db2.gz OXMIDRBAFOEOQT-OLQVQODUSA-N 0 0 100.161 1.574 50 0 in-vitro ADAARN CCCCc1cc(=O)[nH]c(=S)[nH]1 16857690 171031480 /nfs/dbraw/zinc/03/14/80/171031480.db2.gz IDHIMFNQCHMJTF-UHFFFAOYSA-N 0 0 184.264 1.775 50 0 ADAARN C[C@H]1CC[C@@H](C)C1=O 17375846 171031765 /nfs/dbraw/zinc/03/17/65/171031765.db2.gz MKLARKDYEBNZFK-OLQVQODUSA-N 0 0 112.172 1.622 50 0 ADAARN C[NH+](C)[C@@H](C(=O)[O-])C(C)(C)C 17406554 171032311 /nfs/dbraw/zinc/03/23/11/171032311.db2.gz IXSYUULNYWPWNY-LURJTMIESA-N 0 0 159.229 1.047 50 0 ADAARN O=[N+]([O-])C=C1SCCS1 18193639 171032554 /nfs/dbraw/zinc/03/25/54/171032554.db2.gz XMZJJLHHTJLEMK-UHFFFAOYSA-N 0 0 163.223 1.542 50 0 ADAARN S=c1[nH]nc(-c2cccnc2)[nH]1 18177370 171032657 /nfs/dbraw/zinc/03/26/57/171032657.db2.gz GAYWCADKXYCKCG-UHFFFAOYSA-N 0 0 178.220 1.155 50 0 ADAARN CC1(C)OC(=O)C=C1N1CCCCC1 18217595 171032668 /nfs/dbraw/zinc/03/26/68/171032668.db2.gz WGWHGOVQSUAWDA-UHFFFAOYSA-N 0 0 195.262 1.692 50 0 ADAARN O=c1[nH][nH]c(=S)n1-c1ccccc1 18176271 171032671 /nfs/dbraw/zinc/03/26/71/171032671.db2.gz RAOXPTJDYMBTGU-UHFFFAOYSA-N 0 0 193.231 1.223 50 0 ADAARN S=C1N=NC(c2cccs2)N1 17946045 171032674 /nfs/dbraw/zinc/03/26/74/171032674.db2.gz XTBUTLWCIJDTLU-UHFFFAOYSA-N 0 0 183.261 1.822 50 0 in-vitro ADAARN O=C1N=NC(c2ccccc2)O1 18272321 171032697 /nfs/dbraw/zinc/03/26/97/171032697.db2.gz RFJQGIYJJLWZJP-UHFFFAOYSA-N 0 0 162.148 1.442 50 0 ADAARN S=c1[nH]nc(-c2ccccc2)[nH]1 18128984 171032719 /nfs/dbraw/zinc/03/27/19/171032719.db2.gz JRLMMJNORORYPO-UHFFFAOYSA-N 0 0 177.232 1.760 50 0 ADAARN Cc1ccnc(=S)[nH]1 18099313 171032817 /nfs/dbraw/zinc/03/28/17/171032817.db2.gz BVPHXTUEZOQIBS-UHFFFAOYSA-N 0 0 126.184 1.448 50 0 in-vitro ADAARN CCCC1N=NC(=S)N1 17957857 171032849 /nfs/dbraw/zinc/03/28/49/171032849.db2.gz ZAHAMKQVODCJTO-UHFFFAOYSA-N 0 0 143.215 1.046 50 0 in-vitro ADAARN Nc1ccc2[nH]ccc2n1 18617164 171032859 /nfs/dbraw/zinc/03/28/59/171032859.db2.gz NOEYQOAKBMZXFX-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN S=c1[nH]nc(-c2ccncc2)[nH]1 18125930 171032919 /nfs/dbraw/zinc/03/29/19/171032919.db2.gz PBTAXYKMCKLQSM-UHFFFAOYSA-N 0 0 178.220 1.155 50 0 in-vitro ADAARN O=c1cc(C(F)(F)F)[nH]c(=S)[nH]1 18217620 171032943 /nfs/dbraw/zinc/03/29/43/171032943.db2.gz YZAOETRYQWFEOY-UHFFFAOYSA-N 0 0 196.153 1.490 50 0 in-vitro ADAARN c1cncc(NC2CC2)c1 18859069 171033101 /nfs/dbraw/zinc/03/31/01/171033101.db2.gz LNLVZXZUZATLGG-UHFFFAOYSA-N 0 0 134.182 1.656 50 0 ADAARN NC(=S)Cc1ccc(F)cc1 19270234 171033341 /nfs/dbraw/zinc/03/33/41/171033341.db2.gz NXWUFNHIHOKJBV-UHFFFAOYSA-N 0 0 169.224 1.654 50 0 ADAARN c1cc(C2N3CCCN2CC3)ccn1 19322683 171033366 /nfs/dbraw/zinc/03/33/66/171033366.db2.gz JIKHJTHQLORZIX-UHFFFAOYSA-N 0 0 189.262 1.102 50 0 in-vitro ADAARN O=C([O-])C1([NH+]2CCCC2)CCCC1 19093612 171033371 /nfs/dbraw/zinc/03/33/71/171033371.db2.gz RKEFYANFQKIQCV-UHFFFAOYSA-N 0 0 183.251 1.480 50 0 ADAARN CC1(C)C[C@H]1CO 19093377 171033374 /nfs/dbraw/zinc/03/33/74/171033374.db2.gz HCRFKZNNRFJHKW-YFKPBYRVSA-N 0 0 100.161 1.025 50 0 in-vitro ADAARN C[N@@H+]1CCCC[C@@H]1CCC(=O)[O-] 19090688 171033408 /nfs/dbraw/zinc/03/34/08/171033408.db2.gz ZYWHDXBOSGFUFC-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN CO[C@@H](C)C(=O)Nc1cccc(N)c1 19261841 171033420 /nfs/dbraw/zinc/03/34/20/171033420.db2.gz OTLYPNREDIHLLO-ZETCQYMHSA-N 0 0 194.234 1.242 50 0 in-vitro ADAARN c1ccc(C2N3CCCN23)cc1 19169332 171033445 /nfs/dbraw/zinc/03/34/45/171033445.db2.gz RDVKGBAGAJEUAP-UHFFFAOYSA-N 0 0 160.220 1.622 50 0 ADAARN NC(=S)C1CCCC1 19275589 171033471 /nfs/dbraw/zinc/03/34/71/171033471.db2.gz WJWCBZIJPAIHLU-UHFFFAOYSA-N 0 0 129.228 1.463 50 0 ADAARN O=Cc1cccc2nonc12 19088483 171033492 /nfs/dbraw/zinc/03/34/92/171033492.db2.gz YBBRQAXNTWMMFZ-UHFFFAOYSA-N 0 0 148.121 1.035 50 0 in-vitro ADAARN Fc1ccc(C2N3CCCN23)cc1 19169237 171033499 /nfs/dbraw/zinc/03/34/99/171033499.db2.gz VAJNOCXPXNUTBB-UHFFFAOYSA-N 0 0 178.210 1.761 50 0 ADAARN CCCCCCNN 19167351 171033516 /nfs/dbraw/zinc/03/35/16/171033516.db2.gz VKYBUEJAQKBUFU-UHFFFAOYSA-N 0 0 116.208 1.030 50 0 ADAARN NC(=S)CC(F)(F)F 19264935 171033518 /nfs/dbraw/zinc/03/35/18/171033518.db2.gz MOHVUNKPSQGYFW-UHFFFAOYSA-N 0 0 143.133 1.225 50 0 in-vitro ADAARN CC1(C)C[C@@H]1CO 19093374 171033569 /nfs/dbraw/zinc/03/35/69/171033569.db2.gz HCRFKZNNRFJHKW-RXMQYKEDSA-N 0 0 100.161 1.025 50 0 in-vitro ADAARN Nc1ccc(Cl)cn1 19143849 171033576 /nfs/dbraw/zinc/03/35/76/171033576.db2.gz MAXBVGJEFDMHNV-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 in-vitro ADAARN NC(=O)c1cc2c(nc1Cl)CCC2 19089899 171033586 /nfs/dbraw/zinc/03/35/86/171033586.db2.gz ACISBGYPISZSHX-UHFFFAOYSA-N 0 0 196.637 1.323 50 0 in-vitro ADAARN CNc1ccc(Cl)cn1 19230648 171033615 /nfs/dbraw/zinc/03/36/15/171033615.db2.gz KSISYWKRGRATSK-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN NC(=S)N1CCc2ccccc2C1 19089032 171033656 /nfs/dbraw/zinc/03/36/56/171033656.db2.gz JZQZVILRSLXZCO-UHFFFAOYSA-N 0 0 192.287 1.288 50 0 in-vitro ADAARN O=C([O-])C1([NH+]2CCCC2)CCCCC1 19093616 171033677 /nfs/dbraw/zinc/03/36/77/171033677.db2.gz SRNXKDPXXNZGFC-UHFFFAOYSA-N 0 0 197.278 1.870 50 0 in-vitro ADAARN c1cc(C2N3CCCN23)ccn1 19170896 171033679 /nfs/dbraw/zinc/03/36/79/171033679.db2.gz VITHJQUDERGERS-UHFFFAOYSA-N 0 0 161.208 1.017 50 0 ADAARN O=Cc1ccccc1Cn1cccn1 19089386 171033722 /nfs/dbraw/zinc/03/37/22/171033722.db2.gz GTXQNNIQUDFPEJ-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN OCCSCCc1ccccn1 19094123 171033757 /nfs/dbraw/zinc/03/37/57/171033757.db2.gz VMAUVSVPIBKMGM-UHFFFAOYSA-N 0 0 183.276 1.350 50 0 in-vitro ADAARN C[N@@H+]1CCCC[C@H]1CCC(=O)[O-] 19090692 171033770 /nfs/dbraw/zinc/03/37/70/171033770.db2.gz ZYWHDXBOSGFUFC-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN NC(=O)c1ccc2c(c1)CCCN2 19408145 171034029 /nfs/dbraw/zinc/03/40/29/171034029.db2.gz YLPNAIOOSLKUHD-UHFFFAOYSA-N 0 0 176.219 1.144 50 0 in-vitro ADAARN CC(=O)c1ccc(C)nc1C 19414045 171034043 /nfs/dbraw/zinc/03/40/43/171034043.db2.gz QICFGQJIWDJROU-UHFFFAOYSA-N 0 0 149.193 1.901 50 0 in-vitro ADAARN CC(C)(C)C(=O)N1CCC(=O)CC1 19478499 171034105 /nfs/dbraw/zinc/03/41/05/171034105.db2.gz GAKRFXBXTBSAOJ-UHFFFAOYSA-N 0 0 183.251 1.224 50 0 in-vitro ADAARN NC(=O)c1cccc2c1CCCN2 19408143 171034110 /nfs/dbraw/zinc/03/41/10/171034110.db2.gz VGOSHSFVBSXTOZ-UHFFFAOYSA-N 0 0 176.219 1.144 50 0 in-vitro ADAARN NC(=S)Cc1ccccc1F 19397932 171034300 /nfs/dbraw/zinc/03/43/00/171034300.db2.gz KBXVSUKQGBMVDU-UHFFFAOYSA-N 0 0 169.224 1.654 50 0 ADAARN Cc1ccccc1CC(N)=S 19385791 171034356 /nfs/dbraw/zinc/03/43/56/171034356.db2.gz XARPLOUJCCVEJY-UHFFFAOYSA-N 0 0 165.261 1.824 50 0 ADAARN CC(=O)Nc1cccc(C(N)=S)c1 19479531 171034571 /nfs/dbraw/zinc/03/45/71/171034571.db2.gz BAKXWEATJHSISZ-UHFFFAOYSA-N 0 0 194.259 1.279 50 0 in-vitro ADAARN CCOC(=O)Cc1cccc(N)c1 19726664 171034841 /nfs/dbraw/zinc/03/48/41/171034841.db2.gz JEVUURMJLRJOSG-UHFFFAOYSA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN c1ccc(CCN2CCOCC2)cc1 19635153 171034844 /nfs/dbraw/zinc/03/48/44/171034844.db2.gz VNCMOWDOKGTAMH-UHFFFAOYSA-N 0 0 191.274 1.561 50 0 ADAARN NC(=S)COCc1ccccc1 19510009 171034873 /nfs/dbraw/zinc/03/48/73/171034873.db2.gz LROCVRUZMNKOTO-UHFFFAOYSA-N 0 0 181.260 1.489 50 0 in-vitro ADAARN Oc1ccc(CN2CCOCC2)cc1 19634435 171034966 /nfs/dbraw/zinc/03/49/66/171034966.db2.gz QTBUQGNJOPTFNW-UHFFFAOYSA-N 0 0 193.246 1.224 50 0 ADAARN c1csc(CN2CCOCC2)c1 19642331 171035122 /nfs/dbraw/zinc/03/51/22/171035122.db2.gz WUURQTRNCPVWAU-UHFFFAOYSA-N 0 0 183.276 1.580 50 0 in-vitro ADAARN COc1ccc(O)cc1F 19616308 171035154 /nfs/dbraw/zinc/03/51/54/171035154.db2.gz ORECFXMTZQZHSP-UHFFFAOYSA-N 0 0 142.129 1.540 50 0 ADAARN Cc1ccccc1CN1CCOCC1 19633810 171035172 /nfs/dbraw/zinc/03/51/72/171035172.db2.gz PPMUIPNPFXLGLZ-UHFFFAOYSA-N 0 0 191.274 1.827 50 0 ADAARN Fc1ccc(CN2CCOCC2)cc1 19635010 171035339 /nfs/dbraw/zinc/03/53/39/171035339.db2.gz ALDOZKXIKPFFOY-UHFFFAOYSA-N 0 0 195.237 1.658 50 0 in-vitro ADAARN Cc1ccccc1CCCO 19729343 171035381 /nfs/dbraw/zinc/03/53/81/171035381.db2.gz LZVRTEKMCCIWRU-UHFFFAOYSA-N 0 0 150.221 1.920 50 0 in-vitro ADAARN O=Cc1cccc(C(F)(F)F)n1 19615791 171035386 /nfs/dbraw/zinc/03/53/86/171035386.db2.gz OMFVRHWVFINADV-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 in-vitro ADAARN c1ccc(CN2CCOCC2)cc1 19642328 171035400 /nfs/dbraw/zinc/03/54/00/171035400.db2.gz GVWBJJLCTWNTRU-UHFFFAOYSA-N 0 0 177.247 1.519 50 0 in-vitro ADAARN CC(C)(C)C(=O)N1CCC(CO)CC1 19780841 171035704 /nfs/dbraw/zinc/03/57/04/171035704.db2.gz WCFIIKPYVOBJEQ-UHFFFAOYSA-N 0 0 199.294 1.263 50 0 ADAARN Nc1ccc(F)c2ncccc12 19772626 171035710 /nfs/dbraw/zinc/03/57/10/171035710.db2.gz VALHPDKWQSAKAA-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN Cc1ccc(Br)c(N)n1 19798390 171035719 /nfs/dbraw/zinc/03/57/19/171035719.db2.gz JYWWGZAAXTYNRN-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1ccccc1C[NH2+][C@@H](C)C(=O)[O-] 19787689 171035724 /nfs/dbraw/zinc/03/57/24/171035724.db2.gz WLPYJZDWLPIASA-VIFPVBQESA-N 0 0 193.246 1.558 50 0 ADAARN Nc1ccc(F)c(NC(=O)C2CC2)c1 19736576 171035743 /nfs/dbraw/zinc/03/57/43/171035743.db2.gz HFZKCCMFQDRQJQ-UHFFFAOYSA-N 0 0 194.209 1.756 50 0 in-vitro ADAARN OCCCOc1ccc(F)cc1 19786135 171035767 /nfs/dbraw/zinc/03/57/67/171035767.db2.gz WRQULXUPZRAOHW-UHFFFAOYSA-N 0 0 170.183 1.587 50 0 in-vitro ADAARN Brc1ccc2n[nH]nc2c1 19859472 171035968 /nfs/dbraw/zinc/03/59/68/171035968.db2.gz BQCIJWPKDPZNHD-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN OCCCOc1ccc2c(c1)OCO2 19786167 171035992 /nfs/dbraw/zinc/03/59/92/171035992.db2.gz DETIXCLFDUOEGJ-UHFFFAOYSA-N 0 0 196.202 1.177 50 0 ADAARN Cc1ccccc1CON 19733267 171035995 /nfs/dbraw/zinc/03/59/95/171035995.db2.gz MCNWHNCNFXEFLN-UHFFFAOYSA-N 0 0 137.182 1.385 50 0 ADAARN O=C1CC[C@@H](C(F)(F)F)CN1 19770118 171036004 /nfs/dbraw/zinc/03/60/04/171036004.db2.gz YRKCLUZAQCBIII-SCSAIBSYSA-N 0 0 167.130 1.075 50 0 in-vitro ADAARN CCNc1ccc(C(N)=S)cc1 19866594 171036039 /nfs/dbraw/zinc/03/60/39/171036039.db2.gz WPPRYWUREBBZDG-UHFFFAOYSA-N 0 0 180.276 1.753 50 0 ADAARN O=c1[nH]c(=S)[nH]cc1C1CC1 19738638 171036060 /nfs/dbraw/zinc/03/60/60/171036060.db2.gz QDZCJOQOJDJXCQ-UHFFFAOYSA-N 0 0 168.221 1.310 50 0 in-vitro ADAARN Cc1ccccc1C[NH2+]CC(=O)[O-] 19787680 171036083 /nfs/dbraw/zinc/03/60/83/171036083.db2.gz FSHQMEULJGMJPU-UHFFFAOYSA-N 0 0 179.219 1.169 50 0 in-vitro ADAARN CC(=O)CCC(=O)Nc1ccccc1 19801693 171036096 /nfs/dbraw/zinc/03/60/96/171036096.db2.gz WQHISVSCPPPQMY-UHFFFAOYSA-N 0 0 191.230 1.994 50 0 ADAARN O=Cc1ccc(C(F)(F)F)cn1 19738649 171036099 /nfs/dbraw/zinc/03/60/99/171036099.db2.gz JJDDVGAESNBKMY-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 in-vitro ADAARN Cc1ccccc1C[NH2+][C@H](C)C(=O)[O-] 19787688 171036140 /nfs/dbraw/zinc/03/61/40/171036140.db2.gz WLPYJZDWLPIASA-SECBINFHSA-N 0 0 193.246 1.558 50 0 ADAARN Cc1ccccc1C[NH2+]CCC(=O)[O-] 19787883 171036176 /nfs/dbraw/zinc/03/61/76/171036176.db2.gz YOKKQGRAACVXIO-UHFFFAOYSA-N 0 0 193.246 1.559 50 0 ADAARN NC(=O)c1ccc(Cl)cc1O 19837709 171036271 /nfs/dbraw/zinc/03/62/71/171036271.db2.gz NXRFMWBOQWRGFW-UHFFFAOYSA-N 0 0 171.583 1.145 50 0 in-vitro ADAARN CC(=O)Nc1c(C)cc(N)cc1C 19801625 171036279 /nfs/dbraw/zinc/03/62/79/171036279.db2.gz HODSKRCNOQNBAA-UHFFFAOYSA-N 0 0 178.235 1.844 50 0 in-vitro ADAARN Cc1ccc(Br)[n+]([O-])c1 19873066 171036432 /nfs/dbraw/zinc/03/64/32/171036432.db2.gz PJPYKXAQHIYIFY-UHFFFAOYSA-N 0 0 188.024 1.391 50 0 in-vitro ADAARN Cc1ccc(Br)nn1 19872637 171036472 /nfs/dbraw/zinc/03/64/72/171036472.db2.gz RACIHBXDZONTQJ-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN CCNc1ccc(C(N)=O)cc1 19911662 171036795 /nfs/dbraw/zinc/03/67/95/171036795.db2.gz QCOKLWDLTZBWLA-UHFFFAOYSA-N 0 0 164.208 1.217 50 0 ADAARN CCCCc1cc(=O)[nH]c(SC)n1 19942594 171036822 /nfs/dbraw/zinc/03/68/22/171036822.db2.gz NUMZKMRKKWGWAP-UHFFFAOYSA-N 0 0 198.291 1.834 50 0 ADAARN Fc1c[nH]c(=S)nc1N1CCCC1 20004247 171037251 /nfs/dbraw/zinc/03/72/51/171037251.db2.gz IUPISTUXNYSRFD-UHFFFAOYSA-N 0 0 199.254 1.878 50 0 ADAARN CCC/C=C\COC(C)=O 20230653 171037456 /nfs/dbraw/zinc/03/74/56/171037456.db2.gz HRHOWZHRCRZVCU-WAYWQWQTSA-N 0 0 142.198 1.906 50 0 ADAARN O=Cc1cccc(N2CCCC2)n1 20230765 171037481 /nfs/dbraw/zinc/03/74/81/171037481.db2.gz SZOZYXCTOMKVTL-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 in-vitro ADAARN CC(=O)Nc1cc(C)c(C)cc1N 20157494 171037607 /nfs/dbraw/zinc/03/76/07/171037607.db2.gz WKEUMFIOEAKELW-UHFFFAOYSA-N 0 0 178.235 1.844 50 0 in-vitro ADAARN Nc1ccc(F)c(N2CCOC2=O)c1 20213172 171037833 /nfs/dbraw/zinc/03/78/33/171037833.db2.gz ILCLQIPYJYHMLK-UHFFFAOYSA-N 0 0 196.181 1.365 50 0 in-vitro ADAARN C[NH+](C)[C@@H](CC(=O)[O-])c1ccccc1 20216466 171038044 /nfs/dbraw/zinc/03/80/44/171038044.db2.gz JTKDHNKYUPVADI-JTQLQIEISA-N 0 0 193.246 1.764 50 0 in-vitro ADAARN OCC1(F)CCCCC1 20358127 171038328 /nfs/dbraw/zinc/03/83/28/171038328.db2.gz CLRVUZYFZVVVBC-UHFFFAOYSA-N 0 0 132.178 1.651 50 0 in-vitro ADAARN Nc1n[nH]cc1C1=CCCCC1 20357592 171038357 /nfs/dbraw/zinc/03/83/57/171038357.db2.gz LZTCNQCKTIQETN-UHFFFAOYSA-N 0 0 163.224 1.949 50 0 ADAARN CC(=O)CSc1nncs1 20281754 171038420 /nfs/dbraw/zinc/03/84/20/171038420.db2.gz NAXIMFOXPSFYEN-UHFFFAOYSA-N 0 0 174.250 1.219 50 0 ADAARN O=Cc1ccc(C(=O)NC2CC2)cc1 20281290 171038431 /nfs/dbraw/zinc/03/84/31/171038431.db2.gz BBBUUEDBJUBFJI-UHFFFAOYSA-N 0 0 189.214 1.391 50 0 ADAARN O=C([O-])CC12CCC[NH+]1CCC2 20357956 171038452 /nfs/dbraw/zinc/03/84/52/171038452.db2.gz VNCIGXSNWMPXKF-UHFFFAOYSA-N 0 0 169.224 1.090 50 0 in-vitro ADAARN Nc1n[nH]cc1C1=CCCC1 20357593 171038549 /nfs/dbraw/zinc/03/85/49/171038549.db2.gz GQEZDMWRZPBIFX-UHFFFAOYSA-N 0 0 149.197 1.559 50 0 ADAARN NC(=S)C(=O)c1ccccc1 20283205 171038585 /nfs/dbraw/zinc/03/85/85/171038585.db2.gz IAROJBKRFGRRPT-UHFFFAOYSA-N 0 0 165.217 1.155 50 0 in-vitro ADAARN CN(C)c1nc2ccc(N)cc2o1 20285560 171038619 /nfs/dbraw/zinc/03/86/19/171038619.db2.gz BOBRIJKDIDHPAB-UHFFFAOYSA-N 0 0 177.207 1.476 50 0 in-vitro ADAARN CCOC(=O)Cc1ccc(NN)cc1 20357981 171038734 /nfs/dbraw/zinc/03/87/34/171038734.db2.gz QNUMWVBHRJVVGE-UHFFFAOYSA-N 0 0 194.234 1.078 50 0 ADAARN Cc1ccnc(-n2ccnc2)c1N 20357588 171038764 /nfs/dbraw/zinc/03/87/64/171038764.db2.gz JUSFSRNWXMUTEC-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN OCCCOC1CCCC1 20283474 171038910 /nfs/dbraw/zinc/03/89/10/171038910.db2.gz DLDHSVKYOQURCS-UHFFFAOYSA-N 0 0 144.214 1.328 50 0 in-vitro ADAARN OCCCOC1CCCCC1 20283477 171038922 /nfs/dbraw/zinc/03/89/22/171038922.db2.gz JZISPFMRVBHTCH-UHFFFAOYSA-N 0 0 158.241 1.718 50 0 in-vitro ADAARN Cc1ccnc(C[C@H](C)O)c1 20412697 171039172 /nfs/dbraw/zinc/03/91/72/171039172.db2.gz AQHQTBJJUXPLMA-QMMMGPOBSA-N 0 0 151.209 1.313 50 0 in-vitro ADAARN Cc1ccccc1CC(N)=O 20448008 171039257 /nfs/dbraw/zinc/03/92/57/171039257.db2.gz AZWFNQKHHGQCET-UHFFFAOYSA-N 0 0 149.193 1.023 50 0 in-vitro ADAARN CC(C)c1cccc(NC(=O)CO)c1 36757566 171039500 /nfs/dbraw/zinc/03/95/00/171039500.db2.gz LUISSLQHLUDFIH-UHFFFAOYSA-N 0 0 193.246 1.741 50 0 ADAARN Cc1ccnc(C[C@@H](C)O)c1 20412695 171039522 /nfs/dbraw/zinc/03/95/22/171039522.db2.gz AQHQTBJJUXPLMA-MRVPVSSYSA-N 0 0 151.209 1.313 50 0 in-vitro ADAARN COc1ccc2[nH]c(C=O)cc2n1 20445794 171039545 /nfs/dbraw/zinc/03/95/45/171039545.db2.gz CRYWKVXCWDXHPQ-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 ADAARN NCC(F)(F)c1ccccn1 20446555 171039694 /nfs/dbraw/zinc/03/96/94/171039694.db2.gz TYKNQWWXUIYRSZ-UHFFFAOYSA-N 0 0 158.151 1.132 50 0 in-vitro ADAARN CC(=O)Nc1ccc2n[nH]cc2c1 20495645 171039722 /nfs/dbraw/zinc/03/97/22/171039722.db2.gz XGVHKKOLBJMLLQ-UHFFFAOYSA-N 0 0 175.191 1.521 50 0 in-vivo ADAARN CC(C)(C)C(=O)C=C(O)C1CC1 20429379 171039724 /nfs/dbraw/zinc/03/97/24/171039724.db2.gz RTEXCQDRISITOR-UHFFFAOYSA-N 0 0 168.236 1.971 50 0 in-vitro ADAARN CC[NH+](CC)[C@@H](C(=O)[O-])C(C)C 21514121 171039925 /nfs/dbraw/zinc/03/99/25/171039925.db2.gz XUWHRJBRJWTAPR-MRVPVSSYSA-N 0 0 173.256 1.437 50 0 biogenic ADAARN O=c1oncc2ccccc12 20984716 171039979 /nfs/dbraw/zinc/03/99/79/171039979.db2.gz XBBMTLDJZXQHKN-UHFFFAOYSA-N 0 0 147.133 1.188 50 0 ADAARN CNc1ccc(Br)cn1 21516533 171040255 /nfs/dbraw/zinc/04/02/55/171040255.db2.gz KHPPOPZLVCZUPV-UHFFFAOYSA-N 0 0 187.040 1.886 50 0 in-vitro ADAARN CNc1ccc(C)cn1 21505277 171040327 /nfs/dbraw/zinc/04/03/27/171040327.db2.gz ASYFGSIOATXWJA-UHFFFAOYSA-N 0 0 122.171 1.432 50 0 ADAARN COc1ccc(NN)c(Cl)c1 21304716 171040335 /nfs/dbraw/zinc/04/03/35/171040335.db2.gz BPPRDFGZMHHMJG-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 ADAARN COC(=O)c1c(C)cccc1F 21304692 171040343 /nfs/dbraw/zinc/04/03/43/171040343.db2.gz CTCSAWGFOPOVEU-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN NC(=O)c1ccc2cccc(F)c2n1 20601168 171040588 /nfs/dbraw/zinc/04/05/88/171040588.db2.gz VKFHILMRVINKAV-UHFFFAOYSA-N 0 0 190.177 1.473 50 0 ADAARN O=c1[nH]c2cc3[nH]c(=O)oc3cc2o1 21298291 171040620 /nfs/dbraw/zinc/04/06/20/171040620.db2.gz ZVKJHQJOCJIZGQ-UHFFFAOYSA-N 0 0 192.130 1.380 50 0 ADAARN CC(C)/C=C/[N+](=O)[O-] 21304287 171040687 /nfs/dbraw/zinc/04/06/87/171040687.db2.gz ARGNGGCUTGQKIA-ONEGZZNKSA-N 0 0 115.132 1.433 50 0 in-vitro ADAARN FC(F)(F)c1ncccn1 21297509 171040693 /nfs/dbraw/zinc/04/06/93/171040693.db2.gz BQDJLAWUTBCDHK-UHFFFAOYSA-N 0 0 148.087 1.495 50 0 ADAARN Nc1ccc(F)c(N2CCCC2=O)c1 21957466 171040992 /nfs/dbraw/zinc/04/09/92/171040992.db2.gz CMESHIWWYRXULU-UHFFFAOYSA-N 0 0 194.209 1.535 50 0 in-vitro ADAARN NC(=S)COC(=O)c1ccccc1 21985702 171040998 /nfs/dbraw/zinc/04/09/98/171040998.db2.gz LYBOTVJZCONKDN-UHFFFAOYSA-N 0 0 195.243 1.130 50 0 ADAARN CCOC(=O)C[C@@H](O)c1cccnc1 21952262 171041093 /nfs/dbraw/zinc/04/10/93/171041093.db2.gz YHUNNSMSEATGJD-SECBINFHSA-N 0 0 195.218 1.068 50 0 in-vitro ADAARN FC(F)(F)c1nnc2cnccn12 21987114 171041114 /nfs/dbraw/zinc/04/11/14/171041114.db2.gz HHRYGAGDPASJQP-UHFFFAOYSA-N 0 0 188.112 1.143 50 0 in-vitro ADAARN CCC[NH2+][C@@H](C(=O)[O-])C(C)C 21951539 171041213 /nfs/dbraw/zinc/04/12/13/171041213.db2.gz SXDSPQBVBYCOKT-SSDOTTSWSA-N 0 0 159.229 1.095 50 0 ADAARN Nc1ccc(F)c(F)c1CO 21985431 171041328 /nfs/dbraw/zinc/04/13/28/171041328.db2.gz GWSVVTULQNFWAU-UHFFFAOYSA-N 0 0 159.135 1.039 50 0 ADAARN NC(=S)Cc1ccc(O)cc1 21954101 171041336 /nfs/dbraw/zinc/04/13/36/171041336.db2.gz MWZWRVQQBCIXIU-UHFFFAOYSA-N 0 0 167.233 1.221 50 0 ADAARN Cc1ccnc(N)c1Br 21981811 171041370 /nfs/dbraw/zinc/04/13/70/171041370.db2.gz PDFCXUVNUUYYOI-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Nc1ccc(F)c(F)c1CCO 21985425 171041457 /nfs/dbraw/zinc/04/14/57/171041457.db2.gz BRPOPHUWIWJPIY-UHFFFAOYSA-N 0 0 173.162 1.082 50 0 ADAARN Cc1ccccc1S(C)(=O)=O 21990881 171041508 /nfs/dbraw/zinc/04/15/08/171041508.db2.gz KZBQJUIDAWPMJQ-UHFFFAOYSA-N 0 0 170.233 1.399 50 0 ADAARN Cc1ccnc(N)c1F 21981826 171041516 /nfs/dbraw/zinc/04/15/16/171041516.db2.gz GMRCETURKYMUNO-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN CCOC(=O)Cc1ccc(CC)cn1 22058930 171041658 /nfs/dbraw/zinc/04/16/58/171041658.db2.gz GNXRZBGHRCPLKI-UHFFFAOYSA-N 0 0 193.246 1.750 50 0 in-vitro ADAARN OC/C=C/c1cccnc1 22066196 171041842 /nfs/dbraw/zinc/04/18/42/171041842.db2.gz RSFCHWDTMRVOJD-DUXPYHPUSA-N 0 0 135.166 1.087 50 0 in-vitro ADAARN c1cc(C2=NCCC2)ccn1 22115611 171041887 /nfs/dbraw/zinc/04/18/87/171041887.db2.gz PGUPWKBFABLBCH-UHFFFAOYSA-N 0 0 146.193 1.665 50 0 ADAARN Clc1n[nH]c2ncccc12 22054899 171041894 /nfs/dbraw/zinc/04/18/94/171041894.db2.gz BGPRRDAIUYNVDJ-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN NC(=S)N1CCc2sccc2C1 22171002 171042073 /nfs/dbraw/zinc/04/20/73/171042073.db2.gz JCDUZQVUBGLYKV-UHFFFAOYSA-N 0 0 198.316 1.350 50 0 in-vitro ADAARN Clc1nc2c([nH]1)CCCC2 22126212 171042074 /nfs/dbraw/zinc/04/20/74/171042074.db2.gz XSQBUKGVVNZCRS-UHFFFAOYSA-N 0 0 156.616 1.942 50 0 ADAARN CC(=O)Nc1cc(Cl)ccc1N 22141924 171042150 /nfs/dbraw/zinc/04/21/50/171042150.db2.gz IYTMUKDCYMGZDQ-UHFFFAOYSA-N 0 0 184.626 1.881 50 0 in-vitro ADAARN c1cnc(=NN2CCCCC2)[nH]c1 22034750 171042201 /nfs/dbraw/zinc/04/22/01/171042201.db2.gz DHCYGFQRSLATNK-UHFFFAOYSA-N 0 0 178.239 1.289 50 0 ADAARN c1cnc2c(c1)CCCCN2 23664536 171042598 /nfs/dbraw/zinc/04/25/98/171042598.db2.gz TYUNYXYPNUPGGI-UHFFFAOYSA-N 0 0 148.209 1.830 50 0 in-vitro ADAARN c1cnc2c(c1)OCCC2 24190228 171042688 /nfs/dbraw/zinc/04/26/88/171042688.db2.gz XNARZJQXBMWIQU-UHFFFAOYSA-N 0 0 135.166 1.407 50 0 in-vitro ADAARN Cc1ccc2[nH]c(C(N)=O)cc2c1 22863356 171042766 /nfs/dbraw/zinc/04/27/66/171042766.db2.gz LZIXRUNVHDTCCB-UHFFFAOYSA-N 0 0 174.203 1.575 50 0 ADAARN c1cnc2c(c1)CCCN2 24190180 171043097 /nfs/dbraw/zinc/04/30/97/171043097.db2.gz ZCZVGQCBSJLDDS-UHFFFAOYSA-N 0 0 134.182 1.440 50 0 in-vitro ADAARN c1cnc2c(c1)NCCCC2 23670983 171043217 /nfs/dbraw/zinc/04/32/17/171043217.db2.gz ILVDDECKGYUWPI-UHFFFAOYSA-N 0 0 148.209 1.830 50 0 in-vitro ADAARN c1cnc2c(c1)CCCO2 24190213 171043405 /nfs/dbraw/zinc/04/34/05/171043405.db2.gz VXFMNHKLXSDLKL-UHFFFAOYSA-N 0 0 135.166 1.407 50 0 in-vitro ADAARN Nc1n[nH]cc1C1CCC1 23905976 171043429 /nfs/dbraw/zinc/04/34/29/171043429.db2.gz LQOQLQCZVPGBSX-UHFFFAOYSA-N 0 0 137.186 1.259 50 0 ADAARN O=c1c2ccccc2nnn1C1CC1 24002981 171043449 /nfs/dbraw/zinc/04/34/49/171043449.db2.gz IZWJXAJUIVSNJB-UHFFFAOYSA-N 0 0 187.202 1.126 50 0 ADAARN O=c1occc2cccnc12 24601109 171043723 /nfs/dbraw/zinc/04/37/23/171043723.db2.gz AXBWDXPPABRKEG-UHFFFAOYSA-N 0 0 147.133 1.188 50 0 in-vitro ADAARN O=C1N=NC(c2ccccc2F)O1 38538359 171043861 /nfs/dbraw/zinc/04/38/61/171043861.db2.gz GRLMQTZJXSLUBV-UHFFFAOYSA-N 0 0 180.138 1.581 50 0 ADAARN Fc1c[nH]c2ncccc12 26050452 171043864 /nfs/dbraw/zinc/04/38/64/171043864.db2.gz PASBFEOKJALVMO-UHFFFAOYSA-N 0 0 136.129 1.702 50 0 in-vitro ADAARN OC[C@H]1COc2ccccc21 24320053 171043866 /nfs/dbraw/zinc/04/38/66/171043866.db2.gz TYALRRRJZSULDN-ZETCQYMHSA-N 0 0 150.177 1.155 50 0 in-vitro ADAARN Oc1cccc2c1CCCN2 24624671 171043892 /nfs/dbraw/zinc/04/38/92/171043892.db2.gz AACROBBFQRNFHE-UHFFFAOYSA-N 0 0 149.193 1.750 50 0 in-vitro ADAARN CN(C)c1nc(Cl)nc2nc[nH]c12 12344006 171043985 /nfs/dbraw/zinc/04/39/85/171043985.db2.gz BJAYANZFEQNNDV-UHFFFAOYSA-N 0 0 197.629 1.072 50 0 ADAARN ClC(Cl)(Cl)[C@@H]1NCCO1 25624492 171044113 /nfs/dbraw/zinc/04/41/13/171044113.db2.gz YFZMDNJBQWEQRG-GSVOUGTGSA-N 0 0 190.457 1.303 50 0 ADAARN ClC(Cl)(Cl)[C@H]1NCCO1 25624500 171044138 /nfs/dbraw/zinc/04/41/38/171044138.db2.gz YFZMDNJBQWEQRG-VKHMYHEASA-N 0 0 190.457 1.303 50 0 ADAARN CO[C@@H]1OCc2ccccc21 24318423 171044273 /nfs/dbraw/zinc/04/42/73/171044273.db2.gz HHFOTZJVYJNYJC-SECBINFHSA-N 0 0 150.177 1.862 50 0 in-vitro ADAARN CC(=O)C[C@@H]1CCCC1=O 25695762 171044353 /nfs/dbraw/zinc/04/43/53/171044353.db2.gz BFMCCQBOSWKYPC-ZETCQYMHSA-N 0 0 140.182 1.335 50 0 ADAARN OC[C@@H]1COc2ccccc21 24320048 171044445 /nfs/dbraw/zinc/04/44/45/171044445.db2.gz TYALRRRJZSULDN-SSDOTTSWSA-N 0 0 150.177 1.155 50 0 in-vitro ADAARN CC(C)=C/C=C(\C)C(N)=O 3075351 171044617 /nfs/dbraw/zinc/04/46/17/171044617.db2.gz UALZMMWPLKKGDS-FNORWQNLSA-N 0 0 139.198 1.384 50 0 ADAARN CCCCc1cc(N)on1 26515336 171044648 /nfs/dbraw/zinc/04/46/48/171044648.db2.gz PPJWTTNPKXVXCK-UHFFFAOYSA-N 0 0 140.186 1.599 50 0 in-vitro ADAARN O=c1ccc(C(F)(F)F)n[nH]1 26441238 171044688 /nfs/dbraw/zinc/04/46/88/171044688.db2.gz JREBKHOGWUWIOB-UHFFFAOYSA-N 0 0 164.086 1.201 50 0 in-vitro ADAARN CNc1ccc(N)cc1Cl 26515516 171044697 /nfs/dbraw/zinc/04/46/97/171044697.db2.gz XCGOCWBIFFICFZ-UHFFFAOYSA-N 0 0 156.616 1.964 50 0 in-vitro ADAARN O=c1cc(-c2ccco2)nc[nH]1 26420690 171044705 /nfs/dbraw/zinc/04/47/05/171044705.db2.gz LJYSHWWASHJJSL-UHFFFAOYSA-N 0 0 162.148 1.030 50 0 ADAARN NC(=S)c1cccc2c1CCC2=O 26272383 171044801 /nfs/dbraw/zinc/04/48/01/171044801.db2.gz ZIYOOACGYIHUKV-UHFFFAOYSA-N 0 0 191.255 1.450 50 0 ADAARN O=c1cc(-c2ccc(F)cc2)nc[nH]1 26420672 171044818 /nfs/dbraw/zinc/04/48/18/171044818.db2.gz UWDUMRWLLYZYBY-UHFFFAOYSA-N 0 0 190.177 1.576 50 0 ADAARN CNc1ccc(N)cc1F 26515334 171045068 /nfs/dbraw/zinc/04/50/68/171045068.db2.gz NOJQTIRBEURDRA-UHFFFAOYSA-N 0 0 140.161 1.450 50 0 in-vitro ADAARN CNc1ccc(F)cc1N 26515332 171045149 /nfs/dbraw/zinc/04/51/49/171045149.db2.gz KCHBRCYJSKZXHY-UHFFFAOYSA-N 0 0 140.161 1.450 50 0 in-vitro ADAARN O=c1cc(-c2cccs2)nc[nH]1 26420694 171045297 /nfs/dbraw/zinc/04/52/97/171045297.db2.gz BDPBCAUQPGNSHX-UHFFFAOYSA-N 0 0 178.216 1.498 50 0 in-vitro ADAARN CCCCc1cc(=O)[nH]cn1 26420665 171045340 /nfs/dbraw/zinc/04/53/40/171045340.db2.gz MQYCUOZXEJXUNU-UHFFFAOYSA-N 0 0 152.197 1.113 50 0 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/nfs/dbraw/zinc/05/30/67/171053067.db2.gz QCXIFBNFVHBKCI-UHFFFAOYSA-N 0 0 180.203 1.796 50 0 ADAARN CN(C)CC(=O)Cc1ccccc1 34171989 171053153 /nfs/dbraw/zinc/05/31/53/171053153.db2.gz ZADZABOQFDCRPL-UHFFFAOYSA-N 0 0 177.247 1.360 50 0 ADAARN CC(=O)OCC(=O)C(C)(C)C 34156415 171053255 /nfs/dbraw/zinc/05/32/55/171053255.db2.gz WRHRPYRPXMFKJG-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 in-vitro ADAARN CC1(C)[C@H]2CC(=O)C[C@H]21 34235873 171053581 /nfs/dbraw/zinc/05/35/81/171053581.db2.gz WECIOCZLOBJQBE-KNVOCYPGSA-N 0 0 124.183 1.622 50 0 ADAARN S=c1nc2cc[nH]cc-2s1 34215874 171053774 /nfs/dbraw/zinc/05/37/74/171053774.db2.gz VHVPVAPCPMORFK-UHFFFAOYSA-N 0 0 168.246 1.980 50 0 ADAARN COC(=N)C1CCCC1 34189611 171053788 /nfs/dbraw/zinc/05/37/88/171053788.db2.gz ZWFBNNNANATSGE-UHFFFAOYSA-N 0 0 127.187 1.800 50 0 in-vitro ADAARN NC(=O)c1ccc2cc(O)ccc2c1 34273477 171053794 /nfs/dbraw/zinc/05/37/94/171053794.db2.gz AHOQHQUHLVKLNU-UHFFFAOYSA-N 0 0 187.198 1.644 50 0 ADAARN COC(=N)C1CC1 34189610 171053892 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34411843 171055194 /nfs/dbraw/zinc/05/51/94/171055194.db2.gz QSEALXFPOAYSEI-UHFFFAOYSA-N 0 0 176.175 1.366 50 0 ADAARN c1cncc(C2=NCCS2)c1 34515356 171055333 /nfs/dbraw/zinc/05/53/33/171055333.db2.gz JHAYFTUUPMLPCS-UHFFFAOYSA-N 0 0 164.233 1.575 50 0 ADAARN S=c1[n-]c2cnccc2s1 34498803 171055350 /nfs/dbraw/zinc/05/53/50/171055350.db2.gz WWMAXWYCUREYBE-UHFFFAOYSA-N 0 0 168.246 1.980 50 0 in-vitro ADAARN NC(=O)c1snc(Cl)c1Cl 34484748 171055355 /nfs/dbraw/zinc/05/53/55/171055355.db2.gz MSPVBHUHEVRNBH-UHFFFAOYSA-N 0 0 197.046 1.549 50 0 ADAARN CC(=O)CCC(=O)C(C)C 34454826 171055375 /nfs/dbraw/zinc/05/53/75/171055375.db2.gz GQOZVBVPTAONFU-UHFFFAOYSA-N 0 0 142.198 1.581 50 0 in-vitro ADAARN NC(=O)c1coc(Br)c1 34500707 171055390 /nfs/dbraw/zinc/05/53/90/171055390.db2.gz FNECAFSHVILFAZ-UHFFFAOYSA-N 0 0 189.996 1.141 50 0 in-vitro ADAARN C[S@@](=O)c1nc2cccnc2s1 34439764 171055394 /nfs/dbraw/zinc/05/53/94/171055394.db2.gz GRDKVKRPSCUXJS-LBPRGKRZSA-N 0 0 198.272 1.429 50 0 ADAARN O=C([O-])c1ncn2ccccc12 34492107 171055448 /nfs/dbraw/zinc/05/54/48/171055448.db2.gz POWQZFXZDXTXIO-UHFFFAOYSA-N 0 0 162.148 1.033 50 0 in-vitro ADAARN CN(C)C(=O)CC(F)(F)F 34467219 171055733 /nfs/dbraw/zinc/05/57/33/171055733.db2.gz OWFVFBOEBWJIIA-UHFFFAOYSA-N 0 0 155.119 1.027 50 0 in-vitro ADAARN C[C@H]1CC(C)(C)OC1=O 34448133 171055760 /nfs/dbraw/zinc/05/57/60/171055760.db2.gz MERKSIJKRHUJNG-YFKPBYRVSA-N 0 0 128.171 1.348 50 0 in-vitro ADAARN C=CC(=O)N(C)Cc1ccccc1 34484470 171055917 /nfs/dbraw/zinc/05/59/17/171055917.db2.gz SXMHECGYSOUMFN-UHFFFAOYSA-N 0 0 175.231 1.831 50 0 ADAARN c1csc(C2OCCO2)n1 34497280 171055981 /nfs/dbraw/zinc/05/59/81/171055981.db2.gz OIRJZETZODTGOD-UHFFFAOYSA-N 0 0 157.194 1.189 50 0 in-vitro ADAARN C[S@@](=O)c1ccc(N)cc1 34596375 171056335 /nfs/dbraw/zinc/05/63/35/171056335.db2.gz SULNLNVYOGZGNK-JTQLQIEISA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN NC(=O)c1ccc2ncccc2c1 34618121 171056377 /nfs/dbraw/zinc/05/63/77/171056377.db2.gz YMNAJWHTELQUJU-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 in-vitro ADAARN c1c2c(cc3c1OCC3)OCC2 34588895 171056433 /nfs/dbraw/zinc/05/64/33/171056433.db2.gz YQBBCPKSALSCAP-UHFFFAOYSA-N 0 0 162.188 1.556 50 0 in-vitro ADAARN COC(=O)[C@H]1CCc2ccccc2O1 34589895 171056473 /nfs/dbraw/zinc/05/64/73/171056473.db2.gz CLPFQFDVPGZONF-SNVBAGLBSA-N 0 0 192.214 1.553 50 0 in-vitro ADAARN CNc1ccc(Cl)nc1 34575127 171056616 /nfs/dbraw/zinc/05/66/16/171056616.db2.gz LFRYVKXHKZPNED-UHFFFAOYSA-N 0 0 142.589 1.777 50 0 in-vitro ADAARN Cn1nccc1C(F)(F)F 34552443 171056624 /nfs/dbraw/zinc/05/66/24/171056624.db2.gz UQLANBZLKVLADA-UHFFFAOYSA-N 0 0 150.103 1.439 50 0 in-vitro ADAARN NC(=O)c1cncc(-c2ccccc2)c1 34580269 171056626 /nfs/dbraw/zinc/05/66/26/171056626.db2.gz NKMMJBMWTNPJCV-UHFFFAOYSA-N 0 0 198.225 1.848 50 0 ADAARN COc1ccc(O)c2c1C(=O)CCC2 34596958 171056684 /nfs/dbraw/zinc/05/66/84/171056684.db2.gz CXBOBGNSONTXMV-UHFFFAOYSA-N 0 0 192.214 1.920 50 0 ADAARN CC(=O)CCC1(C)C(=O)CCC1=O 34622163 171056693 /nfs/dbraw/zinc/05/66/93/171056693.db2.gz 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/nfs/dbraw/zinc/05/82/04/171058204.db2.gz PCRDXLQMKAJOMZ-UHFFFAOYSA-N 0 0 182.194 1.931 50 0 ADAARN CC(C)(C)SCCCO 35101758 171058232 /nfs/dbraw/zinc/05/82/32/171058232.db2.gz GDDMGWCYODCSIR-UHFFFAOYSA-N 0 0 148.271 1.901 50 0 in-vitro ADAARN CC(=O)CSCC(C)C 35183311 171058349 /nfs/dbraw/zinc/05/83/49/171058349.db2.gz JCBCXJLZLMQZNE-UHFFFAOYSA-N 0 0 146.255 1.965 50 0 in-vitro ADAARN Brc1cc2c[nH]nc2cn1 35270075 171058447 /nfs/dbraw/zinc/05/84/47/171058447.db2.gz AVTKMQORQDZRPF-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Brc1ccc2nc[nH]c2n1 35269962 171058472 /nfs/dbraw/zinc/05/84/72/171058472.db2.gz INKJIWXVLWIENL-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN Cc1ccnc(Cl)c1C(N)=O 35567256 171058674 /nfs/dbraw/zinc/05/86/74/171058674.db2.gz HMUCCFLZRSIZGK-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 in-vitro ADAARN OCCCSc1ccccn1 35650376 171058684 /nfs/dbraw/zinc/05/86/84/171058684.db2.gz PEGJUTOPVJLXFZ-UHFFFAOYSA-N 0 0 169.249 1.556 50 0 ADAARN CC(=O)c1ccc(C)cn1 35653780 171058815 /nfs/dbraw/zinc/05/88/15/171058815.db2.gz SBFBKLLKNHMBOH-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 endogenous,in-man ADAARN CNc1ccc(N)c2cccnc12 35341849 171058899 /nfs/dbraw/zinc/05/88/99/171058899.db2.gz YWKIOWVTEJNYBK-UHFFFAOYSA-N 0 0 173.219 1.859 50 0 ADAARN NCC(F)(F)C(F)(F)F 35598495 171058935 /nfs/dbraw/zinc/05/89/35/171058935.db2.gz DPQNQLKPUVWGHE-UHFFFAOYSA-N 0 0 149.062 1.143 50 0 in-vitro ADAARN Nc1ccc2[nH]c(=O)ccc2c1 35343976 171059060 /nfs/dbraw/zinc/05/90/60/171059060.db2.gz BXXSCBCILYHKRB-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN CN1C(=O)CCCc2cc(N)ccc21 35323099 171059127 /nfs/dbraw/zinc/05/91/27/171059127.db2.gz ZFEPNHZKFHMDPN-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 ADAARN O=Cc1cccc2[nH]cnc12 35569648 171059189 /nfs/dbraw/zinc/05/91/89/171059189.db2.gz UNGJRTXGRUDJGM-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN NCC(F)(F)c1ccccc1 35570143 171059206 /nfs/dbraw/zinc/05/92/06/171059206.db2.gz FZUZAXBAUSXGAV-UHFFFAOYSA-N 0 0 157.163 1.737 50 0 in-vitro ADAARN OCCSCc1ccccn1 35611755 171059290 /nfs/dbraw/zinc/05/92/90/171059290.db2.gz JXIVUVCIBGRJQU-UHFFFAOYSA-N 0 0 169.249 1.307 50 0 ADAARN Cc1ccnc(C)c1C=O 35569882 171059296 /nfs/dbraw/zinc/05/92/96/171059296.db2.gz CRDOBBKBXSEULR-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 ADAARN O=Cc1cccc2c[nH]nc12 35569702 171059366 /nfs/dbraw/zinc/05/93/66/171059366.db2.gz WSCAEUWXSVHQJM-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN Nc1ccc(F)c(C(=O)NC2CC2)c1 35651232 171059418 /nfs/dbraw/zinc/05/94/18/171059418.db2.gz MPPKHBUETMQGJN-UHFFFAOYSA-N 0 0 194.209 1.300 50 0 ADAARN CC[NH+](CC)[C@@H](C)CC(=O)[O-] 35751198 171059695 /nfs/dbraw/zinc/05/96/95/171059695.db2.gz CIXVSNIDDROFGR-ZETCQYMHSA-N 0 0 159.229 1.191 50 0 ADAARN c1c[nH]c(-c2cc[nH]n2)c1 36047668 171059717 /nfs/dbraw/zinc/05/97/17/171059717.db2.gz FYVOJZAKVSEZOA-UHFFFAOYSA-N 0 0 133.154 1.405 50 0 ADAARN O=C1C=C(O)C12CCCCC2 35923531 171060006 /nfs/dbraw/zinc/06/00/06/171060006.db2.gz OEMGLLFSPJRDNX-UHFFFAOYSA-N 0 0 152.193 1.479 50 0 in-vitro 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50 0 ADAARN c1[nH]cc2c1CCCC2 36436730 171060813 /nfs/dbraw/zinc/06/08/13/171060813.db2.gz JSHOAZBZHHEGHI-UHFFFAOYSA-N 0 0 121.183 1.894 50 0 ADAARN COCC(=O)Cc1ccccc1 36404232 171060822 /nfs/dbraw/zinc/06/08/22/171060822.db2.gz FPCXPDHNUJIBHZ-UHFFFAOYSA-N 0 0 164.204 1.445 50 0 in-vitro ADAARN CC1(C)[C@H]2CCC(=O)[C@H]21 36419602 171060826 /nfs/dbraw/zinc/06/08/26/171060826.db2.gz ZRKSYTSBZMCHBI-FSPLSTOPSA-N 0 0 124.183 1.622 50 0 ADAARN CC(=O)C(=O)OCc1ccccc1 36420051 171060991 /nfs/dbraw/zinc/06/09/91/171060991.db2.gz CNNBRFOPQDCGFV-UHFFFAOYSA-N 0 0 178.187 1.319 50 0 ADAARN COc1ccccc1C(=O)CF 36455874 171061463 /nfs/dbraw/zinc/06/14/63/171061463.db2.gz QYFIWKFQTBFJKD-UHFFFAOYSA-N 0 0 168.167 1.847 50 0 ADAARN CN(C)c1nccc(Cl)c1C=O 36532784 171061523 /nfs/dbraw/zinc/06/15/23/171061523.db2.gz XRSVRLABKGGZCB-UHFFFAOYSA-N 0 0 184.626 1.614 50 0 ADAARN NC(=S)CC1CC1 36765346 171061535 /nfs/dbraw/zinc/06/15/35/171061535.db2.gz HRTVZACNFUMRCK-UHFFFAOYSA-N 0 0 115.201 1.073 50 0 in-vitro ADAARN COc1ccccc1C(=O)N(C)C 36559383 171061679 /nfs/dbraw/zinc/06/16/79/171061679.db2.gz ZBWYZLANPMFDMN-UHFFFAOYSA-N 0 0 179.219 1.397 50 0 in-vitro ADAARN NC(=S)c1ccc(O)c(F)c1 36887612 171062228 /nfs/dbraw/zinc/06/22/28/171062228.db2.gz NJLAXIAWOZBWNN-UHFFFAOYSA-N 0 0 171.196 1.166 50 0 ADAARN CC(C)c1cccc(S(N)(=O)=O)c1 36984600 171062299 /nfs/dbraw/zinc/06/22/99/171062299.db2.gz BNWXZHIYRPWHDT-UHFFFAOYSA-N 0 0 199.275 1.457 50 0 in-vitro ADAARN c1cncc(NCc2csnn2)c1 36901808 171062301 /nfs/dbraw/zinc/06/23/01/171062301.db2.gz ZBRMULPEHIYEKZ-UHFFFAOYSA-N 0 0 192.247 1.545 50 0 ADAARN NC(=O)c1cc2c(s1)CCCC2 36962702 171062528 /nfs/dbraw/zinc/06/25/28/171062528.db2.gz MDTDPEHJGYVJHS-UHFFFAOYSA-N 0 0 181.260 1.726 50 0 ADAARN COc1ccc(NN)cc1F 37290593 171062864 /nfs/dbraw/zinc/06/28/64/171062864.db2.gz XIQYMYMQKMEVOZ-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 in-vitro ADAARN NC(=O)c1ccc2ncsc2c1 37387411 171064334 /nfs/dbraw/zinc/06/43/34/171064334.db2.gz IQFCJGFQUZORLM-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 in-vitro ADAARN CC(=O)C[C@@H]1CCCO1 37464099 171064372 /nfs/dbraw/zinc/06/43/72/171064372.db2.gz LHYVBWMBMGJLLI-ZETCQYMHSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC(=O)Nc1cc(N)c(F)cc1F 37408920 171064420 /nfs/dbraw/zinc/06/44/20/171064420.db2.gz NFYRSQRTACVHAZ-UHFFFAOYSA-N 0 0 186.161 1.505 50 0 ADAARN COC(=O)c1c(C)ccc(F)c1N 37475460 171064689 /nfs/dbraw/zinc/06/46/89/171064689.db2.gz DTDYEYUKTBXHOC-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN CCOC(=N)CC 37628376 171064877 /nfs/dbraw/zinc/06/48/77/171064877.db2.gz VBZCVIBBTVSYSO-UHFFFAOYSA-N 0 0 101.149 1.410 50 0 in-vitro ADAARN Oc1cccc(Oc2ncccn2)c1 37674649 171065493 /nfs/dbraw/zinc/06/54/93/171065493.db2.gz DKJBLDSOEVCZJQ-UHFFFAOYSA-N 0 0 188.186 1.975 50 0 in-vitro ADAARN O=C([O-])CC1CC[NH+](C2CC2)CC1 71499372 171065597 /nfs/dbraw/zinc/06/55/97/171065597.db2.gz UMMSPTZPJLGDAM-UHFFFAOYSA-N 0 0 183.251 1.336 50 0 ADAARN COc1ccccc1CNC1COC1 71792167 171065765 /nfs/dbraw/zinc/06/57/65/171065765.db2.gz 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171072266 /nfs/dbraw/zinc/07/22/66/171072266.db2.gz FPJXNCKSPFGQGC-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN CNc1ccc(C)cc1C=O 39061903 171072291 /nfs/dbraw/zinc/07/22/91/171072291.db2.gz HKIOILVVCFTJTI-UHFFFAOYSA-N 0 0 149.193 1.849 50 0 in-vitro ADAARN O=Cc1ccc(CCO)s1 39063038 171072473 /nfs/dbraw/zinc/07/24/73/171072473.db2.gz MCVLKDVDRVRWMJ-UHFFFAOYSA-N 0 0 156.206 1.095 50 0 ADAARN O=Cc1ccc(C2CC2)nc1 39061675 171072625 /nfs/dbraw/zinc/07/26/25/171072625.db2.gz VZPQVEBWGXXTOC-UHFFFAOYSA-N 0 0 147.177 1.772 50 0 ADAARN O=Cc1cccc(C(F)F)n1 39063072 171072667 /nfs/dbraw/zinc/07/26/67/171072667.db2.gz IUXXMSYHFUPWFT-UHFFFAOYSA-N 0 0 157.119 1.832 50 0 ADAARN O=C([O-])c1cccn2c[nH+]cc12 39081630 171073282 /nfs/dbraw/zinc/07/32/82/171073282.db2.gz ZGKISOIXEAIYMJ-UHFFFAOYSA-N 0 0 162.148 1.033 50 0 in-vitro ADAARN O=C([O-])c1ccc2c[nH+]cn2c1 39081735 171073343 /nfs/dbraw/zinc/07/33/43/171073343.db2.gz JUDANXSOGJLMJU-UHFFFAOYSA-N 0 0 162.148 1.033 50 0 in-vitro ADAARN CCNc1ccc(C(=O)OC)cc1N 39084003 171073543 /nfs/dbraw/zinc/07/35/43/171073543.db2.gz ZDKQABRPOCPNBI-UHFFFAOYSA-N 0 0 194.234 1.487 50 0 in-vitro ADAARN O=c1[nH]ccc2cccn12 39078092 171073760 /nfs/dbraw/zinc/07/37/60/171073760.db2.gz BQTWGGGLMLASSY-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 ADAARN CC(C)c1cn(C)cn1 39073755 171073866 /nfs/dbraw/zinc/07/38/66/171073866.db2.gz PKWDSORGGFNLJY-UHFFFAOYSA-N 0 0 124.187 1.544 50 0 ADAARN Oc1ccc(F)c(O)c1F 39088244 171074042 /nfs/dbraw/zinc/07/40/42/171074042.db2.gz IBNBFQFUGXNAKU-UHFFFAOYSA-N 0 0 146.092 1.376 50 0 in-vitro ADAARN O=c1[nH]c2cccc(F)c2o1 39088539 171074106 /nfs/dbraw/zinc/07/41/06/171074106.db2.gz CHWRMLDDKQDGEP-UHFFFAOYSA-N 0 0 153.112 1.673 50 0 ADAARN Cn1nccc1Br 39088886 171074115 /nfs/dbraw/zinc/07/41/15/171074115.db2.gz TZARUEALSRVVHC-UHFFFAOYSA-N 0 0 161.002 1.183 50 0 in-vitro ADAARN Nc1ccc(F)c2cccnc12 39088977 171074167 /nfs/dbraw/zinc/07/41/67/171074167.db2.gz QDWQDAXFVALXGP-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN 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159.188 1.837 50 0 in-vitro ADAARN O=c1[nH]ncc2cc(Cl)ccc12 39204145 171077061 /nfs/dbraw/zinc/07/70/61/171077061.db2.gz XDECIMXTYLBMFQ-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN OC1(c2ccccc2)CC1 39189043 171077139 /nfs/dbraw/zinc/07/71/39/171077139.db2.gz NZSQYBUQMZYZPK-UHFFFAOYSA-N 0 0 134.178 1.668 50 0 in-vitro ADAARN O=C1O[C@H](O)c2cccc(Cl)c21 39242137 171077329 /nfs/dbraw/zinc/07/73/29/171077329.db2.gz OPBSRGHVNRSYSR-ZETCQYMHSA-N 0 0 184.578 1.501 50 0 in-vitro ADAARN Cc1ccccc1C[C@H]1CNC(=O)O1 39222409 171077426 /nfs/dbraw/zinc/07/74/26/171077426.db2.gz OCEUPBDBRDISOW-JTQLQIEISA-N 0 0 191.230 1.646 50 0 in-vitro ADAARN NC(=O)c1cc2ccccc2cc1N 39234321 171077431 /nfs/dbraw/zinc/07/74/31/171077431.db2.gz FAHCDVQMLWBDSF-UHFFFAOYSA-N 0 0 186.214 1.521 50 0 ADAARN O=S=Nc1ccccc1F 39251596 171077473 /nfs/dbraw/zinc/07/74/73/171077473.db2.gz KNBYRWXVCCCYLZ-UHFFFAOYSA-N 0 0 157.169 1.854 50 0 ADAARN CC(=O)Nc1cc(C=O)ccc1C 39213689 171077498 /nfs/dbraw/zinc/07/74/98/171077498.db2.gz 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/nfs/dbraw/zinc/07/76/59/171077659.db2.gz WKXORKKJCWCLDO-UHFFFAOYSA-N 0 0 167.208 1.429 50 0 ADAARN c1c[nH]c(-c2nnco2)c1 39250240 171077676 /nfs/dbraw/zinc/07/76/76/171077676.db2.gz KEFCLQRNEYMVHB-UHFFFAOYSA-N 0 0 135.126 1.065 50 0 ADAARN O=Cc1cccc(C2OCCO2)c1 39238796 171077695 /nfs/dbraw/zinc/07/76/95/171077695.db2.gz LVHULPFZAXZJBD-UHFFFAOYSA-N 0 0 178.187 1.545 50 0 ADAARN COc1ccc2c(=O)c(N)coc2c1 39218922 171077726 /nfs/dbraw/zinc/07/77/26/171077726.db2.gz OGHLYDLAKNGYQK-UHFFFAOYSA-N 0 0 191.186 1.384 50 0 in-vitro ADAARN O=c1nncc(-c2cccs2)[nH]1 39234944 171077758 /nfs/dbraw/zinc/07/77/58/171077758.db2.gz XQLWGTLXNULQIC-UHFFFAOYSA-N 0 0 179.204 1.306 50 0 ADAARN C[C@H]1CNC(=O)C[C@H](C)C1 39268979 171077938 /nfs/dbraw/zinc/07/79/38/171077938.db2.gz HWTDNNYOAGWISL-RNFRBKRXSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN CN1CCCC(Cl)(Cl)C1=O 39262028 171078271 /nfs/dbraw/zinc/07/82/71/171078271.db2.gz CBCAUGVIPLIJAM-UHFFFAOYSA-N 0 0 182.050 1.413 50 0 in-vitro ADAARN COC(=O)c1c(C)cc(N)cc1C 39282888 171078300 /nfs/dbraw/zinc/07/83/00/171078300.db2.gz XSDROOHFZHGXIX-UHFFFAOYSA-N 0 0 179.219 1.672 50 0 in-vitro ADAARN CC(C)=C(C)CO 39262986 171078325 /nfs/dbraw/zinc/07/83/25/171078325.db2.gz CKWZHPCVVYXYEZ-UHFFFAOYSA-N 0 0 100.161 1.335 50 0 in-vitro ADAARN C[C@@H]1CNC(=O)C[C@H](C)C1 39268977 171078394 /nfs/dbraw/zinc/07/83/94/171078394.db2.gz HWTDNNYOAGWISL-RQJHMYQMSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN C[C@@H]1CNC(=O)C[C@@H](C)C1 39268978 171078416 /nfs/dbraw/zinc/07/84/16/171078416.db2.gz HWTDNNYOAGWISL-BQBZGAKWSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN C[C@@H]1CC(C)(C)OC1=O 39367725 171078878 /nfs/dbraw/zinc/07/88/78/171078878.db2.gz MERKSIJKRHUJNG-RXMQYKEDSA-N 0 0 128.171 1.348 50 0 in-vitro ADAARN C[S@@](=O)c1ccccc1N 39339466 171078967 /nfs/dbraw/zinc/07/89/67/171078967.db2.gz OGUIFELBZNMXGH-JTQLQIEISA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN Brc1cc[nH]c1 39408264 171079029 /nfs/dbraw/zinc/07/90/29/171079029.db2.gz ZZHFDFIWLDELCX-UHFFFAOYSA-N 0 0 145.987 1.777 50 0 in-vitro ADAARN COCC(=O)CC(C)C 39398104 171079060 /nfs/dbraw/zinc/07/90/60/171079060.db2.gz GWPZOSJFNMQZFQ-UHFFFAOYSA-N 0 0 130.187 1.248 50 0 in-vitro ADAARN NC(=O)c1cccc2cc[nH]c12 39644329 171079238 /nfs/dbraw/zinc/07/92/38/171079238.db2.gz OXCXIABGNNQZOF-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 in-vitro ADAARN Oc1ccc(C2=NCCS2)cc1 39646216 171079252 /nfs/dbraw/zinc/07/92/52/171079252.db2.gz JDBUEZWQOCUAJT-UHFFFAOYSA-N 0 0 179.244 1.886 50 0 ADAARN NC(=O)c1ccc(Cl)c(F)c1 39712895 171079259 /nfs/dbraw/zinc/07/92/59/171079259.db2.gz HRPBCNQKPJKETN-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 ADAARN CC(C)=CC(=O)N[C@@H](C)[C@@H]1CCCO1 40074095 171079348 /nfs/dbraw/zinc/07/93/48/171079348.db2.gz CANDQEPCKSIAFR-UWVGGRQHSA-N 0 0 197.278 1.636 50 0 ADAARN CC(C)=CC(=O)N[C@H](C)[C@H]1CCCO1 40074098 171079371 /nfs/dbraw/zinc/07/93/71/171079371.db2.gz CANDQEPCKSIAFR-NXEZZACHSA-N 0 0 197.278 1.636 50 0 ADAARN C[S@@](=O)Cc1ccccc1N 39616743 171079414 /nfs/dbraw/zinc/07/94/14/171079414.db2.gz 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[O-][n+]1cc(Cl)cc(C(F)(F)F)c1 40435382 171080733 /nfs/dbraw/zinc/08/07/33/171080733.db2.gz FBVKZKSPBWVXGQ-UHFFFAOYSA-N 0 0 197.543 1.992 50 0 ADAARN CC(C)c1cccc(N)n1 40448826 171080975 /nfs/dbraw/zinc/08/09/75/171080975.db2.gz HAHXPMFFMRTIJV-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 in-vitro ADAARN Cc1ccnc(C(N)=S)c1 40448170 171081049 /nfs/dbraw/zinc/08/10/49/171081049.db2.gz JWYMGFVHPMVUNQ-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 ADAARN S=C1N=C2CCCC2S1 40448252 171081061 /nfs/dbraw/zinc/08/10/61/171081061.db2.gz PLOKMYNAYRKCND-UHFFFAOYSA-N 0 0 157.263 1.921 50 0 ADAARN O=C1CC(=O)CC(c2cccnc2)C1 40448125 171081064 /nfs/dbraw/zinc/08/10/64/171081064.db2.gz YJIGAOKAHPKIJP-UHFFFAOYSA-N 0 0 189.214 1.487 50 0 ADAARN O=C([O-])c1cccc2c[nH+]cn12 40448601 171081084 /nfs/dbraw/zinc/08/10/84/171081084.db2.gz AWWQOKTUOLEQGD-UHFFFAOYSA-N 0 0 162.148 1.033 50 0 in-vitro ADAARN O=c1nc2c(c[nH]1)CCc1ccccc1-2 40449734 171081094 /nfs/dbraw/zinc/08/10/94/171081094.db2.gz GFKPHFVPAHMSPN-UHFFFAOYSA-N 0 0 198.225 1.536 50 0 ADAARN O=C1CC(=O)CC(c2ccoc2)C1 40448139 171081099 /nfs/dbraw/zinc/08/10/99/171081099.db2.gz NMPOXKDKNJQVPU-UHFFFAOYSA-N 0 0 178.187 1.685 50 0 ADAARN Cc1ccc2[nH]c(=O)[nH]c2c1C 40448212 171081158 /nfs/dbraw/zinc/08/11/58/171081158.db2.gz MNAAVHWPNAIDDG-UHFFFAOYSA-N 0 0 162.192 1.473 50 0 ADAARN O=Cc1cccc(F)c1-n1cccn1 40448997 171081168 /nfs/dbraw/zinc/08/11/68/171081168.db2.gz WOGUYRVJKYRLIH-UHFFFAOYSA-N 0 0 190.177 1.824 50 0 in-vitro ADAARN Oc1cccc(Oc2ccncn2)c1 40863590 171081408 /nfs/dbraw/zinc/08/14/08/171081408.db2.gz JVGPIEBXDUKZNU-UHFFFAOYSA-N 0 0 188.186 1.975 50 0 in-vitro ADAARN CN(C)c1nccc(Cl)n1 40887696 171081477 /nfs/dbraw/zinc/08/14/77/171081477.db2.gz CJKPZNGEVQSIND-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN COCC(=O)N(C)Cc1ccccc1 40870146 171081695 /nfs/dbraw/zinc/08/16/95/171081695.db2.gz KMLLKUXGWMVYHN-UHFFFAOYSA-N 0 0 193.246 1.291 50 0 in-vitro ADAARN C[NH+]1CCC(c2n[n-]c(=S)o2)CC1 40847812 171081850 /nfs/dbraw/zinc/08/18/50/171081850.db2.gz DXKVSQPYUWEQNJ-UHFFFAOYSA-N 0 0 199.279 1.168 50 0 ADAARN C[S@@](=O)Cc1cc(F)ccc1N 40971956 171081857 /nfs/dbraw/zinc/08/18/57/171081857.db2.gz UMQHALUXFRQOHS-LBPRGKRZSA-N 0 0 187.239 1.286 50 0 in-vitro ADAARN [NH3+]C1(c2nccs2)CCC1 41059908 171082253 /nfs/dbraw/zinc/08/22/53/171082253.db2.gz STIYJFSVCNEVGJ-UHFFFAOYSA-N 0 0 154.238 1.481 50 0 ADAARN CCNc1ccc(C)nn1 41045017 171082337 /nfs/dbraw/zinc/08/23/37/171082337.db2.gz RNOJUWVVUNEZSV-UHFFFAOYSA-N 0 0 137.186 1.217 50 0 in-vitro ADAARN CNc1ccc(F)cn1 41045293 171082701 /nfs/dbraw/zinc/08/27/01/171082701.db2.gz OCGSWBKMWFTHND-UHFFFAOYSA-N 0 0 126.134 1.262 50 0 in-vitro ADAARN [NH3+]C1(c2nccs2)CCCC1 41059612 171082788 /nfs/dbraw/zinc/08/27/88/171082788.db2.gz CGOSXNDYZHUTJZ-UHFFFAOYSA-N 0 0 168.265 1.871 50 0 in-vitro ADAARN Nc1ccc(F)c(-c2nnc[nH]2)c1 42040768 171084558 /nfs/dbraw/zinc/08/45/58/171084558.db2.gz ADMKFTXMJOONOP-UHFFFAOYSA-N 0 0 178.170 1.193 50 0 in-vitro ADAARN O=[N+]([O-])/C=C/c1ccc[nH]1 39184579 171084660 /nfs/dbraw/zinc/08/46/60/171084660.db2.gz AWJJLHQYZNNPOL-HWKANZROSA-N 0 0 138.126 1.262 50 0 ADAARN CN1C(=O)C=C(c2ccccc2)C1=O 39250203 171084927 /nfs/dbraw/zinc/08/49/27/171084927.db2.gz IYBPIDAYDPNCTP-UHFFFAOYSA-N 0 0 187.198 1.069 50 0 ADAARN [O-][n+]1c(Cl)cncc1Cl 39216040 171085242 /nfs/dbraw/zinc/08/52/42/171085242.db2.gz ONTRHJAWFXBKPO-UHFFFAOYSA-N 0 0 164.979 1.022 50 0 ADAARN CN(C)c1cncc(Cl)n1 42384080 171085541 /nfs/dbraw/zinc/08/55/41/171085541.db2.gz IEITVVMHFLZNPZ-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN CNc1ccc(Br)nn1 42384017 171085653 /nfs/dbraw/zinc/08/56/53/171085653.db2.gz WXAUZVBERHOGOC-UHFFFAOYSA-N 0 0 188.028 1.281 50 0 in-vitro ADAARN CCNc1ccc(C=O)cc1 13346695 171085660 /nfs/dbraw/zinc/08/56/60/171085660.db2.gz QBGRAELMPIMNON-UHFFFAOYSA-N 0 0 149.193 1.931 50 0 ADAARN C[S@@](=O)Cc1cccc(N)c1 42372906 171085996 /nfs/dbraw/zinc/08/59/96/171085996.db2.gz DGNXUJQUNDWVAK-NSHDSACASA-N 0 0 169.249 1.147 50 0 in-vitro ADAARN Clc1nc(Cl)c2cnoc2n1 42684435 171086317 /nfs/dbraw/zinc/08/63/17/171086317.db2.gz CVFZEUAWGRBDRV-UHFFFAOYSA-N 0 0 189.989 1.925 50 0 ADAARN Nc1ccc2n[nH]cc2c1Cl 42689608 171086385 /nfs/dbraw/zinc/08/63/85/171086385.db2.gz BLWKYVXJPMQSPE-UHFFFAOYSA-N 0 0 167.599 1.799 50 0 in-vitro ADAARN Nc1ccc2n[nH]cc2c1F 42689616 171086837 /nfs/dbraw/zinc/08/68/37/171086837.db2.gz ATTXXRHGYLNFRT-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN O=[N+]([O-])/C=C/c1ccccn1 42905183 171086862 /nfs/dbraw/zinc/08/68/62/171086862.db2.gz NENONAVUOMQKMC-GQCTYLIASA-N 0 0 150.137 1.329 50 0 in-vitro ADAARN O[C@@H](C1CC1)C(F)(F)F 43368008 171087069 /nfs/dbraw/zinc/08/70/69/171087069.db2.gz PQHMFPNCDSFTAV-BYPYZUCNSA-N 0 0 140.104 1.320 50 0 in-vitro ADAARN Oc1cccc([C@@H](O)C(F)(F)F)c1 43367900 171087262 /nfs/dbraw/zinc/08/72/62/171087262.db2.gz YEQGRTUMODEXBO-SSDOTTSWSA-N 0 0 192.136 1.988 50 0 ADAARN CC(=O)c1ccc(C2OCCO2)s1 43210323 171087360 /nfs/dbraw/zinc/08/73/60/171087360.db2.gz LAIHVGSSTHOJLC-UHFFFAOYSA-N 0 0 198.243 1.996 50 0 ADAARN CC(C)(O)C1=N[C@@H](C(C)(C)C)CO1 43220839 171087375 /nfs/dbraw/zinc/08/73/75/171087375.db2.gz MNKXLAJVKRUKAN-SSDOTTSWSA-N 0 0 185.267 1.601 50 0 ADAARN OC1(C(F)(F)F)CCOCC1 43367982 171087537 /nfs/dbraw/zinc/08/75/37/171087537.db2.gz MLILQWLEIJLQNC-UHFFFAOYSA-N 0 0 170.130 1.090 50 0 in-vitro ADAARN O=c1cc(-c2ccccc2)cn[nH]1 39319461 171087551 /nfs/dbraw/zinc/08/75/51/171087551.db2.gz LXUBSTAJRVVVTJ-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 ADAARN O=Cc1ccc(C2OCCCO2)cc1 43214513 171087615 /nfs/dbraw/zinc/08/76/15/171087615.db2.gz SDUIMUSDSWDYOT-UHFFFAOYSA-N 0 0 192.214 1.935 50 0 ADAARN Oc1cccc([C@H](O)C(F)(F)F)c1 43367899 171087690 /nfs/dbraw/zinc/08/76/90/171087690.db2.gz YEQGRTUMODEXBO-ZETCQYMHSA-N 0 0 192.136 1.988 50 0 ADAARN O=C([O-])C1(C(F)(F)F)CC[NH2+]CC1 82909800 171087716 /nfs/dbraw/zinc/08/77/16/171087716.db2.gz ZWNUDRHRKAZUCQ-UHFFFAOYSA-N 0 0 197.156 1.003 50 0 ADAARN CC(=O)CCCC(=O)c1ncco1 43210520 171087719 /nfs/dbraw/zinc/08/77/19/171087719.db2.gz ZBBGCKTXJWBFPH-UHFFFAOYSA-N 0 0 181.191 1.617 50 0 ADAARN Nc1ccc(F)c2cc[nH]c12 43220562 171087723 /nfs/dbraw/zinc/08/77/23/171087723.db2.gz UHJCYETYVMSJAF-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 in-vitro ADAARN OC1(C(F)(F)F)CCC1 43367975 171087758 /nfs/dbraw/zinc/08/77/58/171087758.db2.gz LAVGIFVKTRAAKV-UHFFFAOYSA-N 0 0 140.104 1.464 50 0 in-vitro ADAARN COCC(=O)C1CCCC1 43504767 171087829 /nfs/dbraw/zinc/08/78/29/171087829.db2.gz PYPUDSQLJBSGCQ-UHFFFAOYSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN CCCCc1cc(C(=O)OCC)n[nH]1 83186741 171088335 /nfs/dbraw/zinc/08/83/35/171088335.db2.gz ABVBXYCVSKUFHO-UHFFFAOYSA-N 0 0 196.250 1.929 50 0 ADAARN COc1ccccc1OC[C@H](C)O 43422551 171088340 /nfs/dbraw/zinc/08/83/40/171088340.db2.gz CUJJTCXPBXHBTJ-QMMMGPOBSA-N 0 0 182.219 1.455 50 0 in-vitro ADAARN OC[C@@H]1C[C@@H]2CC[C@H]1C2 44076328 171088645 /nfs/dbraw/zinc/08/86/45/171088645.db2.gz LWHKUVOYICRGGR-CSMHCCOUSA-N 0 0 126.199 1.415 50 0 ADAARN NC(=O)c1cc(Cl)ncc1Cl 43827612 171088875 /nfs/dbraw/zinc/08/88/75/171088875.db2.gz 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COc1ccccc1CC(OC)OC 44784114 171091487 /nfs/dbraw/zinc/09/14/87/171091487.db2.gz IAUOVMNXNAEWSV-UHFFFAOYSA-N 0 0 196.246 1.857 50 0 ADAARN COc1ccc2[nH]cc(C)c2n1 44712860 171091490 /nfs/dbraw/zinc/09/14/90/171091490.db2.gz VMULISRTALNYDG-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN O=c1cc(C(F)F)[nH]c(=S)[nH]1 44831872 171091661 /nfs/dbraw/zinc/09/16/61/171091661.db2.gz RPFVUMOHGFOCGJ-UHFFFAOYSA-N 0 0 178.163 1.782 50 0 in-vitro ADAARN O=c1nc(Cl)cc2[nH]ccn12 44606568 171091783 /nfs/dbraw/zinc/09/17/83/171091783.db2.gz MORDDYJPVSRHAG-UHFFFAOYSA-N 0 0 169.571 1.088 50 0 in-vitro ADAARN COc1ccc2[nH]ccc2c1N 45823782 171093116 /nfs/dbraw/zinc/09/31/16/171093116.db2.gz YTRLGXQPTYRYKK-UHFFFAOYSA-N 0 0 162.192 1.759 50 0 in-vitro ADAARN CCOC(=O)Cc1cccc(NC)n1 21987251 171213476 /nfs/dbraw/zinc/21/34/76/171213476.db2.gz HLVIMVSZRPVEPN-UHFFFAOYSA-N 0 0 194.234 1.229 50 0 ADAARN CC(=O)Nc1cc(N)c(C)cc1F 48513509 171093736 /nfs/dbraw/zinc/09/37/36/171093736.db2.gz ADJFZLMGLJSYGW-UHFFFAOYSA-N 0 0 182.198 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/nfs/dbraw/zinc/09/68/03/171096803.db2.gz XAWMGAAMNBWTLB-VIFPVBQESA-N 0 0 181.260 1.727 50 0 ADAARN NC(=O)c1cccc2c1NCCC2 50957580 171096928 /nfs/dbraw/zinc/09/69/28/171096928.db2.gz HHYCRGTZCHOLFP-UHFFFAOYSA-N 0 0 176.219 1.144 50 0 ADAARN Oc1cccc([C@@H]2NCCS2)c1 50522793 171097082 /nfs/dbraw/zinc/09/70/82/171097082.db2.gz XAWMGAAMNBWTLB-SECBINFHSA-N 0 0 181.260 1.727 50 0 ADAARN O=C([O-])C1([NH2+]C2CCCCC2)CCC1 52140499 171097483 /nfs/dbraw/zinc/09/74/83/171097483.db2.gz IAYPHQFVBKVZSS-UHFFFAOYSA-N 0 0 197.278 1.916 50 0 ADAARN FC(F)(F)c1[nH]nc2ncccc12 51971898 171097609 /nfs/dbraw/zinc/09/76/09/171097609.db2.gz TVDKAMJFPZJIKB-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 in-vitro ADAARN Clc1nc(Cl)c2c(n1)COC2 51943248 171097763 /nfs/dbraw/zinc/09/77/63/171097763.db2.gz WRAAHQVXMZLMQR-UHFFFAOYSA-N 0 0 191.017 1.814 50 0 in-vitro ADAARN O=C([O-])C1([NH+]2CCCC2)CCC1 52140559 171097948 /nfs/dbraw/zinc/09/79/48/171097948.db2.gz IXCKLZGHNOOORM-UHFFFAOYSA-N 0 0 169.224 1.090 50 0 in-vitro ADAARN CCc1[nH]c(C)nc1C(=O)OC 51971894 171097983 /nfs/dbraw/zinc/09/79/83/171097983.db2.gz BRWMAPAQXFOWFV-UHFFFAOYSA-N 0 0 168.196 1.067 50 0 ADAARN Nc1ccc(F)cc1NC1CC1 52119047 171098122 /nfs/dbraw/zinc/09/81/22/171098122.db2.gz SBVLTGPZMAEVQO-UHFFFAOYSA-N 0 0 166.199 1.982 50 0 in-vitro ADAARN CCC1=CCC=C1 53682357 171098494 /nfs/dbraw/zinc/09/84/94/171098494.db2.gz DYIPSYFMBOEWDW-UHFFFAOYSA-N 0 0 93.149 1.968 50 0 in-vitro ADAARN CC1(C)COC(=O)C2(CCCC2)N1 54008311 171098641 /nfs/dbraw/zinc/09/86/41/171098641.db2.gz QAKAFSCPYIZFAC-UHFFFAOYSA-N 0 0 183.251 1.224 50 0 ADAARN Cc1ccccc1CNC#N 52832477 171098670 /nfs/dbraw/zinc/09/86/70/171098670.db2.gz VJZAEENNIHROPH-UHFFFAOYSA-N 0 0 146.193 1.566 50 0 ADAARN [NH3+]C1(c2ccco2)CC1 54456671 171099330 /nfs/dbraw/zinc/09/93/30/171099330.db2.gz BLKLFVBDULKZET-UHFFFAOYSA-N 0 0 123.155 1.227 50 0 in-vitro ADAARN OC1(Cc2ccc(F)cc2)CC1 54346139 171099340 /nfs/dbraw/zinc/09/93/40/171099340.db2.gz BMMNWBSUCKETFJ-UHFFFAOYSA-N 0 0 166.195 1.893 50 0 in-vitro 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188.255 1.869 50 0 ADAARN CCOC(=O)Cc1ccc(C)nc1 57893741 171100163 /nfs/dbraw/zinc/10/01/63/171100163.db2.gz VRZNDLSLVBGHLX-UHFFFAOYSA-N 0 0 179.219 1.496 50 0 ADAARN NC(=S)c1ccc2ocnc2c1 57218808 171100230 /nfs/dbraw/zinc/10/02/30/171100230.db2.gz UZFPBCDAQZEMIY-UHFFFAOYSA-N 0 0 178.216 1.462 50 0 ADAARN COc1ccccc1NC(=O)[C@H](C)O 57489605 171100317 /nfs/dbraw/zinc/10/03/17/171100317.db2.gz AQVZYFNNQQEDHM-ZETCQYMHSA-N 0 0 195.218 1.015 50 0 ADAARN C[C@H]1CNC(=O)N1c1cccc(N)c1 57218421 171100330 /nfs/dbraw/zinc/10/03/30/171100330.db2.gz CFKGGWDGFSJGJW-ZETCQYMHSA-N 0 0 191.234 1.187 50 0 in-vitro ADAARN C[C@@H]1CNC(=O)N1c1cccc(N)c1 57218420 171100429 /nfs/dbraw/zinc/10/04/29/171100429.db2.gz CFKGGWDGFSJGJW-SSDOTTSWSA-N 0 0 191.234 1.187 50 0 in-vitro ADAARN CC(C)OC(=O)C(C)(C)Cl 55168539 171100436 /nfs/dbraw/zinc/10/04/36/171100436.db2.gz SGVQXYVASLUKIH-UHFFFAOYSA-N 0 0 164.632 1.955 50 0 ADAARN c1cncc(CN2CCSCC2)c1 55542884 171100460 /nfs/dbraw/zinc/10/04/60/171100460.db2.gz 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/nfs/dbraw/zinc/10/13/94/171101394.db2.gz DJXLUGPIETVTGK-UHFFFAOYSA-N 0 0 191.186 1.456 50 0 ADAARN c1[nH]nc2c1NCCCC2 59593593 171101504 /nfs/dbraw/zinc/10/15/04/171101504.db2.gz LUNMEOLBPBIBMZ-UHFFFAOYSA-N 0 0 137.186 1.158 50 0 ADAARN CC(=O)CCC(F)(F)F 59519292 171101526 /nfs/dbraw/zinc/10/15/26/171101526.db2.gz KSGFMCPOCNISNE-UHFFFAOYSA-N 0 0 140.104 1.918 50 0 in-vitro ADAARN CC1=CCC=C1 59064364 171101619 /nfs/dbraw/zinc/10/16/19/171101619.db2.gz ZAKSCXKVYUNNHM-UHFFFAOYSA-N 0 0 79.122 1.714 50 0 ADAARN COc1ccc(O)c(C(C)(C)O)c1 59201645 171101701 /nfs/dbraw/zinc/10/17/01/171101701.db2.gz RLEJURMONFBYGB-UHFFFAOYSA-N 0 0 182.219 1.628 50 0 ADAARN O=c1oc2ccc(O)cc2o1 59441671 171101895 /nfs/dbraw/zinc/10/18/95/171101895.db2.gz OQNUCIIXJQPBRZ-UHFFFAOYSA-N 0 0 152.105 1.092 50 0 in-vitro ADAARN NC(=O)c1nccc(Cl)c1Cl 59918006 171102165 /nfs/dbraw/zinc/10/21/65/171102165.db2.gz QEYCCTFCRIPTDO-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 ADAARN NC(=O)c1cc(Cl)cc(Cl)n1 59823232 171102305 /nfs/dbraw/zinc/10/23/05/171102305.db2.gz JGTQJDNUCOHDDS-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 ADAARN Nc1ccc2c(=O)[nH]sc2c1 60259097 171102354 /nfs/dbraw/zinc/10/23/54/171102354.db2.gz SZAVJMSBSRKTQG-UHFFFAOYSA-N 0 0 166.205 1.584 50 0 ADAARN CC1(C)OCC2(CO1)CSC2 61957989 171102523 /nfs/dbraw/zinc/10/25/23/171102523.db2.gz WLQJZDNKAAMIBA-UHFFFAOYSA-N 0 0 174.265 1.503 50 0 ADAARN COc1ccc2[nH]c(=O)c(C)cc2c1 61997525 171103170 /nfs/dbraw/zinc/10/31/70/171103170.db2.gz QCBROBWIZQNGBZ-UHFFFAOYSA-N 0 0 189.214 1.845 50 0 ADAARN Fc1c[nH]c2ncnc(Cl)c12 63110815 171103436 /nfs/dbraw/zinc/10/34/36/171103436.db2.gz OOBFPXOXHUBRDN-UHFFFAOYSA-N 0 0 171.562 1.750 50 0 in-vitro ADAARN CNc1ccc(CCO)cc1 62796910 171103490 /nfs/dbraw/zinc/10/34/90/171103490.db2.gz HHUWVKBILJVBDM-UHFFFAOYSA-N 0 0 151.209 1.263 50 0 ADAARN Nc1n[nH]c(-c2ccco2)c1F 63110833 171103500 /nfs/dbraw/zinc/10/35/00/171103500.db2.gz OVTWQTUOCBBACL-UHFFFAOYSA-N 0 0 167.143 1.391 50 0 ADAARN O=c1onc2c3ccccc3[nH]cc1-2 62719817 171103591 /nfs/dbraw/zinc/10/35/91/171103591.db2.gz VVLPJYSQNXRLJO-UHFFFAOYSA-N 0 0 186.170 1.669 50 0 ADAARN Nc1n[nH]c(-c2ccccc2)c1F 63110818 171103757 /nfs/dbraw/zinc/10/37/57/171103757.db2.gz NHMSDRGNEWRUJM-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN CC(=O)C[C@@H]1CCCCC1=O 62715765 171103861 /nfs/dbraw/zinc/10/38/61/171103861.db2.gz ZBEKDHUCMTXKAO-QMMMGPOBSA-N 0 0 154.209 1.725 50 0 ADAARN [O-][n+]1cc(F)cc(Cl)c1 65337488 171104045 /nfs/dbraw/zinc/10/40/45/171104045.db2.gz KAZGNPCUIRKMRY-UHFFFAOYSA-N 0 0 147.536 1.113 50 0 in-vitro ADAARN O=C(OCC(F)F)C(F)F 64370222 171104073 /nfs/dbraw/zinc/10/40/73/171104073.db2.gz HEYLFMWPYXSIDL-UHFFFAOYSA-N 0 0 160.066 1.060 50 0 in-vitro ADAARN Fc1cc(F)c2nsnc2c1 65337124 171104084 /nfs/dbraw/zinc/10/40/84/171104084.db2.gz GEGUVPYPLOQEHL-UHFFFAOYSA-N 0 0 172.159 1.970 50 0 in-vitro ADAARN FC(F)(F)c1n[nH]c2c1CC[NH2+]C2 40434629 171104089 /nfs/dbraw/zinc/10/40/89/171104089.db2.gz USWUQQKHXVZMAO-UHFFFAOYSA-N 0 0 191.156 1.074 50 0 ADAARN COc1ccc(OC(F)F)cc1N 64864509 171104197 /nfs/dbraw/zinc/10/41/97/171104197.db2.gz CLHQYLORQOOAPS-UHFFFAOYSA-N 0 0 189.161 1.879 50 0 in-vitro ADAARN O=c1c(Cl)c[nH]c2c1OCCO2 66054445 171104222 /nfs/dbraw/zinc/10/42/22/171104222.db2.gz ARCMLISTZUQOPF-UHFFFAOYSA-N 0 0 187.582 1.212 50 0 in-vitro ADAARN O=C(OCC(F)F)C(F)(F)F 64370224 171104259 /nfs/dbraw/zinc/10/42/59/171104259.db2.gz YHWFYLLCVNOHTN-UHFFFAOYSA-N 0 0 178.056 1.357 50 0 in-vitro ADAARN O=c1ncc(-c2ccc(O)cc2)c[nH]1 65344502 171104397 /nfs/dbraw/zinc/10/43/97/171104397.db2.gz WYENLWRZEQEGGD-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 ADAARN Fc1cc(F)c2nccnc2c1 65337125 171104453 /nfs/dbraw/zinc/10/44/53/171104453.db2.gz KCQXTFQKUGVUJI-UHFFFAOYSA-N 0 0 166.130 1.908 50 0 in-vitro ADAARN CC(=O)Nc1cc(N)c2occc2c1 65336642 171104468 /nfs/dbraw/zinc/10/44/68/171104468.db2.gz AWDNCYVIJSTDJB-UHFFFAOYSA-N 0 0 190.202 1.973 50 0 ADAARN O=Cc1ccc(C(F)(F)F)nn1 64034050 171104503 /nfs/dbraw/zinc/10/45/03/171104503.db2.gz DJEWMKQZOIZESF-UHFFFAOYSA-N 0 0 176.097 1.308 50 0 ADAARN O=Cc1ccc(Cc2ccc[nH]2)[nH]1 66322776 171104505 /nfs/dbraw/zinc/10/45/05/171104505.db2.gz ISENAACUQSHFKZ-UHFFFAOYSA-N 0 0 174.203 1.746 50 0 ADAARN CC(C)=CC(=O)NCc1ccncc1 65564221 171104515 /nfs/dbraw/zinc/10/45/15/171104515.db2.gz XQXHZCZEKGCWRK-UHFFFAOYSA-N 0 0 190.246 1.664 50 0 ADAARN [O-][n+]1cc(F)cc(Br)c1 65337487 171104556 /nfs/dbraw/zinc/10/45/56/171104556.db2.gz TUZIFJRCUWEXGP-UHFFFAOYSA-N 0 0 191.987 1.222 50 0 in-vitro ADAARN Brc1cc2[nH]cnc2cn1 66322780 171104587 /nfs/dbraw/zinc/10/45/87/171104587.db2.gz PIOVHWCIWRDULB-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN O=c1c(F)c[nH]cc1Br 66322936 171104590 /nfs/dbraw/zinc/10/45/90/171104590.db2.gz GNXBRKDCLLYOHE-UHFFFAOYSA-N 0 0 191.987 1.277 50 0 in-vitro ADAARN F[C@@H]1[C@@H](F)C(F)(F)C1(F)F 64220280 171104619 /nfs/dbraw/zinc/10/46/19/171104619.db2.gz LMSLTAIWOIYSGZ-JCYAYHJZSA-N 0 0 164.048 1.947 50 0 ADAARN OCCCc1cc(F)cnc1Cl 66054200 171104621 /nfs/dbraw/zinc/10/46/21/171104621.db2.gz KMOGHFQZGPOKEM-UHFFFAOYSA-N 0 0 189.617 1.799 50 0 in-vitro ADAARN c1c2c(cc3c1OCO3)C[NH2+]C2 66054637 171104642 /nfs/dbraw/zinc/10/46/42/171104642.db2.gz LQOCMFGDZDNZAI-UHFFFAOYSA-N 0 0 163.176 1.019 50 0 in-vitro ADAARN O[C@@H](COCc1ccccc1)C1CC1 68910512 171104742 /nfs/dbraw/zinc/10/47/42/171104742.db2.gz BIRUNEPGFYYCNW-LBPRGKRZSA-N 0 0 192.258 1.974 50 0 ADAARN Nc1ccc2c(=O)[nH]ccc2c1 66349229 171104831 /nfs/dbraw/zinc/10/48/31/171104831.db2.gz IZATWLMRJBAQAH-UHFFFAOYSA-N 0 0 160.176 1.110 50 0 in-vitro ADAARN CS(C)(=O)=Nc1cccc(O)c1 306757385 171104929 /nfs/dbraw/zinc/10/49/29/171104929.db2.gz NIHMLUHLRWOXBU-UHFFFAOYSA-N 0 0 185.248 1.751 50 0 ADAARN CC1(C)OC(C)(C)c2[nH]cnc21 67425310 171104952 /nfs/dbraw/zinc/10/49/52/171104952.db2.gz CHXXVLVJHAJNQZ-UHFFFAOYSA-N 0 0 166.224 1.910 50 0 ADAARN Fc1c[nH]c2c(Cl)ncnc12 66323437 171104955 /nfs/dbraw/zinc/10/49/55/171104955.db2.gz ROURMPCBSJROBA-UHFFFAOYSA-N 0 0 171.562 1.750 50 0 ADAARN CN1CC(C)(C)c2cc(N)ccc21 67175922 171105072 /nfs/dbraw/zinc/10/50/72/171105072.db2.gz KGKIIOQCBMYRNC-UHFFFAOYSA-N 0 0 176.263 1.996 50 0 in-vitro ADAARN CN1C(=O)CCNc2ccccc21 68576451 171105149 /nfs/dbraw/zinc/10/51/49/171105149.db2.gz IWHJGOLLYAXMLD-UHFFFAOYSA-N 0 0 176.219 1.465 50 0 ADAARN CC1(C)OC(C)(C)c2n[nH]cc21 67425319 171105215 /nfs/dbraw/zinc/10/52/15/171105215.db2.gz FKRQNABYJJVSIN-UHFFFAOYSA-N 0 0 166.224 1.910 50 0 ADAARN CN1C(=O)CCNc2ccc(F)cc21 68576722 171105261 /nfs/dbraw/zinc/10/52/61/171105261.db2.gz JBAOTJDFQDTNKM-UHFFFAOYSA-N 0 0 194.209 1.604 50 0 in-vitro ADAARN O=c1oc2n[nH]cc2c2ccccc12 67340139 171105358 /nfs/dbraw/zinc/10/53/58/171105358.db2.gz UEARMMWLXIKETN-UHFFFAOYSA-N 0 0 186.170 1.669 50 0 ADAARN CC(=O)Nc1ccccc1N(C)C 70226120 171105485 /nfs/dbraw/zinc/10/54/85/171105485.db2.gz HXOYSVJNHDLHIE-UHFFFAOYSA-N 0 0 178.235 1.711 50 0 ADAARN CCCCOC(=O)CC(=O)OCC 2173157 171213483 /nfs/dbraw/zinc/21/34/83/171213483.db2.gz IHVVZSPWQJWRDV-UHFFFAOYSA-N 0 0 188.223 1.283 50 0 endogenous,in-man ADAARN CC(C)c1cccnc1N 69841514 171105749 /nfs/dbraw/zinc/10/57/49/171105749.db2.gz GHZOLPYPAQAMKG-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 in-vitro ADAARN O=C1N=NC(c2ccc(F)cc2F)O1 70030606 171106106 /nfs/dbraw/zinc/10/61/06/171106106.db2.gz HWDCTYHFYFHAOF-UHFFFAOYSA-N 0 0 198.128 1.720 50 0 ADAARN CCOC(=O)Cc1ccco1 68978549 171106151 /nfs/dbraw/zinc/10/61/51/171106151.db2.gz HZCXBPTUYRYPPT-UHFFFAOYSA-N 0 0 154.165 1.385 50 0 in-vitro ADAARN CN(C)C(=O)/C=C/c1ccncc1 71244281 171106353 /nfs/dbraw/zinc/10/63/53/171106353.db2.gz OUJFVXCADDEZNU-ONEGZZNKSA-N 0 0 176.219 1.183 50 0 ADAARN [O-][n+]1cccc(Cl)c1Cl 71256164 171106427 /nfs/dbraw/zinc/10/64/27/171106427.db2.gz MPKISXFIMCWMLP-UHFFFAOYSA-N 0 0 163.991 1.627 50 0 ADAARN CN1CCc2c(N)cccc21 70559708 171106457 /nfs/dbraw/zinc/10/64/57/171106457.db2.gz LHOKDTHCXJUSEC-UHFFFAOYSA-N 0 0 148.209 1.261 50 0 in-vitro ADAARN O=C1CC[C@@H](C2CC2)C1 70738334 171106463 /nfs/dbraw/zinc/10/64/63/171106463.db2.gz AJEBGULHJHRRGC-SSDOTTSWSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN NC(=O)c1cccc(-c2ccccc2)n1 71255680 171106594 /nfs/dbraw/zinc/10/65/94/171106594.db2.gz DDYGWEZVMVUBOZ-UHFFFAOYSA-N 0 0 198.225 1.848 50 0 ADAARN COc1ccc2[nH]c(=O)cc(N)c2c1 71256534 171106618 /nfs/dbraw/zinc/10/66/18/171106618.db2.gz IRECAFBJOCNICR-UHFFFAOYSA-N 0 0 190.202 1.119 50 0 in-vitro ADAARN Nc1ccc(Cl)c(F)n1 71256951 171106763 /nfs/dbraw/zinc/10/67/63/171106763.db2.gz PZRARYYEEJBMGW-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 in-vitro ADAARN Nc1ccc(Cl)c(Cl)n1 71256197 171106821 /nfs/dbraw/zinc/10/68/21/171106821.db2.gz LULBBYYBHKFKBH-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN CC(C)c1cn[nH]c1 71372398 171107050 /nfs/dbraw/zinc/10/70/50/171107050.db2.gz WVMBISZHWMJNNM-UHFFFAOYSA-N 0 0 110.160 1.533 50 0 in-vitro ADAARN NC(=O)c1ccc(O)cc1Cl 71463937 171107105 /nfs/dbraw/zinc/10/71/05/171107105.db2.gz YXGBFUHYIISYSS-UHFFFAOYSA-N 0 0 171.583 1.145 50 0 in-vitro ADAARN NC(=O)c1ccc(O)c2ccccc12 71450978 171107120 /nfs/dbraw/zinc/10/71/20/171107120.db2.gz VRSVTWYELDAUTA-UHFFFAOYSA-N 0 0 187.198 1.644 50 0 in-vitro ADAARN Brc1n[nH]c2ncncc12 71257211 171107224 /nfs/dbraw/zinc/10/72/24/171107224.db2.gz OHDYDXVLQKCZRK-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 in-vitro ADAARN C[S@@](=O)c1ccc(N)cc1F 71373506 171107533 /nfs/dbraw/zinc/10/75/33/171107533.db2.gz ZKRMITDYKJNEHC-NSHDSACASA-N 0 0 173.212 1.145 50 0 in-vitro ADAARN CC1(C)COC(c2cccc(N)c2)=N1 71490214 171107585 /nfs/dbraw/zinc/10/75/85/171107585.db2.gz JCGLDNHHZQFINP-UHFFFAOYSA-N 0 0 190.246 1.824 50 0 ADAARN COc1ccccc1CN(C)N 71495946 171107806 /nfs/dbraw/zinc/10/78/06/171107806.db2.gz XIWSYGCYOZQHEU-UHFFFAOYSA-N 0 0 166.224 1.001 50 0 ADAARN CCC1(C(N)=O)CCCCC1 71774076 171108318 /nfs/dbraw/zinc/10/83/18/171108318.db2.gz ZOJNANYILVFQBD-UHFFFAOYSA-N 0 0 155.241 1.832 50 0 ADAARN Clc1nc2cccnc2o1 71863946 171108394 /nfs/dbraw/zinc/10/83/94/171108394.db2.gz ISONIAAHFNNUKU-UHFFFAOYSA-N 0 0 154.556 1.876 50 0 ADAARN CN1C(=O)CCC12CCCCC2 71769494 171108398 /nfs/dbraw/zinc/10/83/98/171108398.db2.gz KDDZDQHRZOMGJU-UHFFFAOYSA-N 0 0 167.252 1.942 50 0 ADAARN O=c1[nH]cnc2cnc(Cl)cc12 71787948 171108404 /nfs/dbraw/zinc/10/84/04/171108404.db2.gz BBPUOYYUBFLNML-UHFFFAOYSA-N 0 0 181.582 1.384 50 0 in-vitro ADAARN CC(C)OC(=O)N(F)F 71774321 171108406 /nfs/dbraw/zinc/10/84/06/171108406.db2.gz LMXCSGPOLFPKBA-UHFFFAOYSA-N 0 0 139.101 1.602 50 0 ADAARN c1c[nH]c(C2CC2)n1 71624439 171108442 /nfs/dbraw/zinc/10/84/42/171108442.db2.gz MBQKTXUCJWIHQQ-UHFFFAOYSA-N 0 0 108.144 1.287 50 0 in-vitro ADAARN F[C@H]1CC(F)(F)C1(F)F 71790178 171108464 /nfs/dbraw/zinc/10/84/64/171108464.db2.gz CCVRBOAAPJPHKL-REOHCLBHSA-N 0 0 146.058 1.999 50 0 ADAARN Nc1ccc(F)nc1Br 71863933 171108484 /nfs/dbraw/zinc/10/84/84/171108484.db2.gz QFPSGSIVZKURDU-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN CC(C)(C)[C@@H](N)C(F)(F)F 71790398 171108625 /nfs/dbraw/zinc/10/86/25/171108625.db2.gz SWDHBAMNSWXENT-SCSAIBSYSA-N 0 0 155.163 1.922 50 0 in-vitro ADAARN c1ccc(CN2CCOC2)cc1 71765656 171108649 /nfs/dbraw/zinc/10/86/49/171108649.db2.gz FQNODHUYZYLTPN-UHFFFAOYSA-N 0 0 163.220 1.476 50 0 in-vitro ADAARN C[C@H]1CC[C@@H](C)N1c1cn[nH]c1 71790726 171108680 /nfs/dbraw/zinc/10/86/80/171108680.db2.gz QAQCEUFOWQHWMY-OCAPTIKFSA-N 0 0 165.240 1.787 50 0 in-vitro ADAARN F[C@@H]1CC(F)(F)C1(F)F 71790179 171108740 /nfs/dbraw/zinc/10/87/40/171108740.db2.gz CCVRBOAAPJPHKL-UWTATZPHSA-N 0 0 146.058 1.999 50 0 ADAARN CCOC(=O)Cc1cccnc1Cl 72194089 171109095 /nfs/dbraw/zinc/10/90/95/171109095.db2.gz BOAKAIDVPSXXTO-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 in-vitro ADAARN Oc1ccc(C(F)F)nc1 72190646 171109640 /nfs/dbraw/zinc/10/96/40/171109640.db2.gz RREKSJPPDMXUMN-UHFFFAOYSA-N 0 0 145.108 1.725 50 0 ADAARN Clc1nc(Cl)c2n[nH]cc2n1 72194447 171109700 /nfs/dbraw/zinc/10/97/00/171109700.db2.gz VZKKWJMYABEAEE-UHFFFAOYSA-N 0 0 189.005 1.660 50 0 in-vitro ADAARN O=c1[n-]cnc(Cl)c1Cl 72482080 171110658 /nfs/dbraw/zinc/11/06/58/171110658.db2.gz KBPOBVJWKRFZIG-UHFFFAOYSA-N 0 0 164.979 1.489 50 0 in-vitro ADAARN O=c1cc(Br)[nH]cc1F 72265983 171110747 /nfs/dbraw/zinc/11/07/47/171110747.db2.gz FMIJSVNNAUFAAC-UHFFFAOYSA-N 0 0 191.987 1.689 50 0 in-vitro ADAARN C[S@@](=O)c1c(N)cccc1Cl 72266570 171110956 /nfs/dbraw/zinc/11/09/56/171110956.db2.gz GTVNMFWKFIBXJM-NSHDSACASA-N 0 0 189.667 1.660 50 0 in-vitro ADAARN COC(=O)c1[nH]cc2c1CCCC2=O 72416542 171111005 /nfs/dbraw/zinc/11/10/05/171111005.db2.gz OJSKFVUGYWBJKT-UHFFFAOYSA-N 0 0 193.202 1.320 50 0 ADAARN O=C1O[C@@H](O)C[C@@H]1Cc1ccccc1 72233137 171111251 /nfs/dbraw/zinc/11/12/51/171111251.db2.gz GDCBPTYCEJZHQJ-VHSXEESVSA-N 0 0 192.214 1.111 50 0 ADAARN CC(=O)C[C@@H]1CCOC1 74942270 171111464 /nfs/dbraw/zinc/11/14/64/171111464.db2.gz LITSHGFWFBROPL-ZETCQYMHSA-N 0 0 128.171 1.002 50 0 in-vitro ADAARN CCN1C(=N)C(C)(C)N(C)C1=O 74941961 171111608 /nfs/dbraw/zinc/11/16/08/171111608.db2.gz PZZBEPVUPIBDDZ-UHFFFAOYSA-N 0 0 169.228 1.130 50 0 ADAARN COC(=O)[C@@H]1CCCc2n[nH]cc21 75107602 171111699 /nfs/dbraw/zinc/11/16/99/171111699.db2.gz ZZONFVZCPOFMFW-ZCFIWIBFSA-N 0 0 180.207 1.003 50 0 in-vitro ADAARN O=Cc1cccc2c1NCCC2 74941712 171111814 /nfs/dbraw/zinc/11/18/14/171111814.db2.gz HJEYKUWXOZQEEE-UHFFFAOYSA-N 0 0 161.204 1.857 50 0 in-vitro ADAARN O=C1C=Cc2nc(=O)c3ccccc3n21 74941374 171111873 /nfs/dbraw/zinc/11/18/73/171111873.db2.gz TXTZWJRQSHRKMZ-UHFFFAOYSA-N 0 0 198.181 1.064 50 0 ADAARN COC(=O)[C@H]1CCCc2n[nH]cc21 75107605 171111897 /nfs/dbraw/zinc/11/18/97/171111897.db2.gz ZZONFVZCPOFMFW-LURJTMIESA-N 0 0 180.207 1.003 50 0 in-vitro ADAARN CCOc1ccc(F)cn1 74934329 171111989 /nfs/dbraw/zinc/11/19/89/171111989.db2.gz RMLKQVFQPMQDIH-UHFFFAOYSA-N 0 0 141.145 1.619 50 0 in-vitro ADAARN CN(C)C(=O)/C=C/c1ccc(F)cc1 75245035 171112012 /nfs/dbraw/zinc/11/20/12/171112012.db2.gz KOJWKVLQXCILPY-VMPITWQZSA-N 0 0 193.221 1.927 50 0 ADAARN Nc1ccc(Cl)n2ccnc12 74375692 171112056 /nfs/dbraw/zinc/11/20/56/171112056.db2.gz ALURKNFRJDSQLU-UHFFFAOYSA-N 0 0 167.599 1.570 50 0 in-vitro ADAARN NC(=O)c1ccc(N2CCCC2)cc1 74938066 171112071 /nfs/dbraw/zinc/11/20/71/171112071.db2.gz 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/nfs/dbraw/zinc/12/00/14/171120014.db2.gz HEILCVAZOYRMJU-UHFFFAOYSA-N 0 0 163.991 1.627 50 0 in-vitro ADAARN CCOC(=O)Cc1ccc(N)cc1F 77031995 171120239 /nfs/dbraw/zinc/12/02/39/171120239.db2.gz CKHZQBGGRYVXEB-UHFFFAOYSA-N 0 0 197.209 1.514 50 0 in-vitro ADAARN CC(C)C(=O)Cn1cccn1 77260663 171120466 /nfs/dbraw/zinc/12/04/66/171120466.db2.gz DRVFJQHOFFMVEU-UHFFFAOYSA-N 0 0 152.197 1.108 50 0 in-vitro ADAARN COc1ccc2[nH]c(C=O)nc2c1 78675696 171120626 /nfs/dbraw/zinc/12/06/26/171120626.db2.gz POZYPNUHAUMFKD-UHFFFAOYSA-N 0 0 176.175 1.384 50 0 in-vitro ADAARN c1cnc2c(c1)NCC2 82163112 171120923 /nfs/dbraw/zinc/12/09/23/171120923.db2.gz JKWQHCSGMTWRIQ-UHFFFAOYSA-N 0 0 120.155 1.050 50 0 in-vitro ADAARN O=c1[nH]oc2ccc(F)cc12 82046583 171120992 /nfs/dbraw/zinc/12/09/92/171120992.db2.gz SZEAMAWNIMHBOE-UHFFFAOYSA-N 0 0 153.112 1.260 50 0 in-vitro ADAARN Brc1cc2n[nH]cc2cn1 80441531 171121066 /nfs/dbraw/zinc/12/10/66/171121066.db2.gz PGKALOYNTWMFKJ-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN O=C([O-])[C@]1(c2ccccc2)CC[NH2+]C1 79048013 171121090 /nfs/dbraw/zinc/12/10/90/171121090.db2.gz RFPPVLWOSUDHRI-LLVKDONJSA-N 0 0 191.230 1.002 50 0 ADAARN c1cc(C2CC2)no1 79275102 171121116 /nfs/dbraw/zinc/12/11/16/171121116.db2.gz JICQIUSBYUOAED-UHFFFAOYSA-N 0 0 109.128 1.552 50 0 ADAARN O=C([O-])[C@@]1(c2ccccc2)CC[NH2+]C1 79048007 171121118 /nfs/dbraw/zinc/12/11/18/171121118.db2.gz RFPPVLWOSUDHRI-NSHDSACASA-N 0 0 191.230 1.002 50 0 ADAARN Cc1ccccc1OC[C@H](C)O 6071915 171121145 /nfs/dbraw/zinc/12/11/45/171121145.db2.gz ISIQEWJJVXFCDP-VIFPVBQESA-N 0 0 166.220 1.755 50 0 in-vitro ADAARN Nc1ccc2c(Cl)ncnc2n1 82164158 171121269 /nfs/dbraw/zinc/12/12/69/171121269.db2.gz UWJFEIGJUKIOPS-UHFFFAOYSA-N 0 0 180.598 1.260 50 0 in-vitro ADAARN C[S@@](=O)c1ccc(O)cc1F 82048635 171121348 /nfs/dbraw/zinc/12/13/48/171121348.db2.gz LRWKPXICLXHZSM-NSHDSACASA-N 0 0 174.196 1.269 50 0 ADAARN Cc1ccccc1CNC=O 78730758 171121393 /nfs/dbraw/zinc/12/13/93/171121393.db2.gz CWLVJRBLJKHWFB-UHFFFAOYSA-N 0 0 149.193 1.241 50 0 ADAARN C=Cc1c(C)nn(CCOC)c1C 82164432 171121408 /nfs/dbraw/zinc/12/14/08/171121408.db2.gz VULSPSPVQHAJOG-UHFFFAOYSA-N 0 0 180.251 1.789 50 0 ADAARN NC(=O)c1ccc2scnc2c1 82046797 171121412 /nfs/dbraw/zinc/12/14/12/171121412.db2.gz SHWZYKANRZAEAP-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 ADAARN FC(F)(F)n1cccn1 82220757 171121560 /nfs/dbraw/zinc/12/15/60/171121560.db2.gz JDCLOWORQIDWQP-UHFFFAOYSA-N 0 0 136.076 1.359 50 0 ADAARN CCOC(=O)C[C@@H]1C=CCC1 82390099 171121812 /nfs/dbraw/zinc/12/18/12/171121812.db2.gz UEPHOITVJAVVRX-MRVPVSSYSA-N 0 0 154.209 1.906 50 0 in-vitro ADAARN NC(=O)c1cccc2c1CCCC2 82212724 171121818 /nfs/dbraw/zinc/12/18/18/171121818.db2.gz GRWXJRHEMNQLLE-UHFFFAOYSA-N 0 0 175.231 1.664 50 0 ADAARN O=c1c(O)cocc1Br 82390190 171122134 /nfs/dbraw/zinc/12/21/34/171122134.db2.gz WZAIXBNVCZNFLR-UHFFFAOYSA-N 0 0 190.980 1.108 50 0 ADAARN O=Cc1ccc(C(F)(F)F)[nH]1 82404747 171122662 /nfs/dbraw/zinc/12/26/62/171122662.db2.gz GCIJMCJVUKNFEH-UHFFFAOYSA-N 0 0 163.098 1.846 50 0 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1.334 50 0 in-vitro ADAARN NC(=O)c1cc(F)cc2cccnc12 82769353 171124853 /nfs/dbraw/zinc/12/48/53/171124853.db2.gz KOJVRWUJLWKGFA-UHFFFAOYSA-N 0 0 190.177 1.473 50 0 ADAARN NC(=O)c1ccc2cnccc2c1 82769139 171124927 /nfs/dbraw/zinc/12/49/27/171124927.db2.gz MBJVWMQHKCGMLZ-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 in-vitro ADAARN O[C@@H](C1CCC1)C1CC1 83120690 171128432 /nfs/dbraw/zinc/12/84/32/171128432.db2.gz RTQYMILESADSGN-QMMMGPOBSA-N 0 0 126.199 1.557 50 0 ADAARN CN(C)c1nc(N(C)C)c(C=O)s1 83254604 171128837 /nfs/dbraw/zinc/12/88/37/171128837.db2.gz SFFQCYHFMMYWRU-UHFFFAOYSA-N 0 0 199.279 1.088 50 0 ADAARN CC1(C)C[C@@H]1C(N)=S 83339446 171130473 /nfs/dbraw/zinc/13/04/73/171130473.db2.gz ZDPBOLKHBAULGS-SCSAIBSYSA-N 0 0 129.228 1.319 50 0 ADAARN CC1(C)C[C@H]1C(N)=S 83339447 171130584 /nfs/dbraw/zinc/13/05/84/171130584.db2.gz ZDPBOLKHBAULGS-BYPYZUCNSA-N 0 0 129.228 1.319 50 0 ADAARN O=[N+]([O-])/C=C/C(F)F 83313430 171130895 /nfs/dbraw/zinc/13/08/95/171130895.db2.gz ZTGYBIKFESHPMQ-OWOJBTEDSA-N 0 0 123.058 1.042 50 0 ADAARN c1cc(C2CC2)on1 83618020 171130994 /nfs/dbraw/zinc/13/09/94/171130994.db2.gz FIGXUYQWSMOGBU-UHFFFAOYSA-N 0 0 109.128 1.552 50 0 ADAARN Brc1cc2cncnc2[nH]1 84312053 171131328 /nfs/dbraw/zinc/13/13/28/171131328.db2.gz PAQBLFIGIQEOSZ-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN CC(=O)CCC(C)(C)O 84327340 171131333 /nfs/dbraw/zinc/13/13/33/171131333.db2.gz GNNBSAPGFGNCCT-UHFFFAOYSA-N 0 0 130.187 1.127 50 0 ADAARN O=c1[nH]nc(Cl)cc1Cl 85224208 171131383 /nfs/dbraw/zinc/13/13/83/171131383.db2.gz WUEIRRXSGRRWKG-UHFFFAOYSA-N 0 0 164.979 1.489 50 0 ADAARN OC1(c2ccccc2)CSC1 84331023 171131403 /nfs/dbraw/zinc/13/14/03/171131403.db2.gz CDDHGQPGBONCCP-UHFFFAOYSA-N 0 0 166.245 1.621 50 0 ADAARN OC1(c2cc(F)cc(F)c2)COC1 84346869 171131439 /nfs/dbraw/zinc/13/14/39/171131439.db2.gz NZCUIDNMEKWIBE-UHFFFAOYSA-N 0 0 186.157 1.183 50 0 in-vitro ADAARN OC1(c2ccc(F)cc2)COC1 84331356 171131677 /nfs/dbraw/zinc/13/16/77/171131677.db2.gz NNHFJBKJNLSAKW-UHFFFAOYSA-N 0 0 168.167 1.044 50 0 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1.675 50 0 ADAARN NC(=O)c1cc(N)cc(Cl)c1 86498408 171132310 /nfs/dbraw/zinc/13/23/10/171132310.db2.gz ADAIKEDNQZYHHJ-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN CNc1ccc(N)cc1C(=O)N(C)C 85400300 171132345 /nfs/dbraw/zinc/13/23/45/171132345.db2.gz WXCOFYJFUUFPIU-UHFFFAOYSA-N 0 0 193.250 1.012 50 0 ADAARN C/C=C\Br 85479906 171132359 /nfs/dbraw/zinc/13/23/59/171132359.db2.gz NNQDMQVWOWCVEM-IHWYPQMZSA-N 0 0 120.977 1.915 50 0 ADAARN OC[C@@H]1CSc2ccccc21 86098565 171132364 /nfs/dbraw/zinc/13/23/64/171132364.db2.gz NFQJRLBCTTZPGY-SSDOTTSWSA-N 0 0 166.245 1.868 50 0 ADAARN COc1ccc(OC(C)=O)cc1C=O 85392035 171132432 /nfs/dbraw/zinc/13/24/32/171132432.db2.gz UJAMAHOJKPSLFN-UHFFFAOYSA-N 0 0 194.186 1.433 50 0 ADAARN CC(C)(C)C(=O)CC1OCCO1 85652303 171132467 /nfs/dbraw/zinc/13/24/67/171132467.db2.gz NIXGXSZZRAYENG-UHFFFAOYSA-N 0 0 172.224 1.365 50 0 ADAARN O=Cc1cccn1C(F)F 85580330 171132504 /nfs/dbraw/zinc/13/25/04/171132504.db2.gz HEFWOSFNVTXCEX-UHFFFAOYSA-N 0 0 145.108 1.696 50 0 ADAARN O=c1[nH]cnc2nc(C3CC3)ncc12 85347940 171132510 /nfs/dbraw/zinc/13/25/10/171132510.db2.gz ACAHEBYRPICMAK-UHFFFAOYSA-N 0 0 188.190 1.003 50 0 ADAARN OC[C@H]1CSc2ccccc21 86098568 171132593 /nfs/dbraw/zinc/13/25/93/171132593.db2.gz NFQJRLBCTTZPGY-ZETCQYMHSA-N 0 0 166.245 1.868 50 0 ADAARN Brc1ccc2n[nH]cc2n1 85999824 171132599 /nfs/dbraw/zinc/13/25/99/171132599.db2.gz QWLXNBNVCRSNEX-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 in-vitro ADAARN CC(C)CC(=O)CC1OCCO1 85652305 171132638 /nfs/dbraw/zinc/13/26/38/171132638.db2.gz ZLENBMMLKUXHQU-UHFFFAOYSA-N 0 0 172.224 1.365 50 0 ADAARN CC(C)O[C@@H]1CC(=O)C1(C)C 85504898 171132660 /nfs/dbraw/zinc/13/26/60/171132660.db2.gz WINWDRSVZGUFHT-MRVPVSSYSA-N 0 0 156.225 1.779 50 0 in-vitro ADAARN CCSCC(OC)OC 85351687 171132666 /nfs/dbraw/zinc/13/26/66/171132666.db2.gz OXCAMUCJJKKTQA-UHFFFAOYSA-N 0 0 150.243 1.358 50 0 in-vitro ADAARN CN(C)c1nc(Cl)ccc1C=O 85472189 171132669 /nfs/dbraw/zinc/13/26/69/171132669.db2.gz WLAKXRIJWJOYQI-UHFFFAOYSA-N 0 0 184.626 1.614 50 0 ADAARN O=C([O-])CC1CC[NH+](CCF)CC1 87776437 171132827 /nfs/dbraw/zinc/13/28/27/171132827.db2.gz OIVOIWKPFZMWBL-UHFFFAOYSA-N 0 0 189.230 1.143 50 0 ADAARN CC(=O)Nc1cc(Cl)ncn1 88189930 171132872 /nfs/dbraw/zinc/13/28/72/171132872.db2.gz JOHWCLWPKKPZRF-UHFFFAOYSA-N 0 0 171.587 1.088 50 0 in-vitro ADAARN Clc1[nH]nc2cccnc12 87493335 171133032 /nfs/dbraw/zinc/13/30/32/171133032.db2.gz VTZFXQIDOWNVDA-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 in-vitro ADAARN O=c1[nH]c(Cl)nc2[nH]ccc12 87493483 171133099 /nfs/dbraw/zinc/13/30/99/171133099.db2.gz DQKDBKDYZLIMRK-UHFFFAOYSA-N 0 0 169.571 1.317 50 0 in-vitro ADAARN C[S@@](=N)(=O)c1ccc(F)cc1 88463170 171133140 /nfs/dbraw/zinc/13/31/40/171133140.db2.gz MVTOEAWASXYEKY-LLVKDONJSA-N 0 0 173.212 1.861 50 0 in-vitro ADAARN CO[C@@H]1[C@H](C)C(=O)C12CCC2 88613774 171133167 /nfs/dbraw/zinc/13/31/67/171133167.db2.gz PJUMGKXWUAKDEI-HTRCEHHLSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN CO[C@@H]1[C@@H](C)C(=O)C12CCC2 88613773 171133203 /nfs/dbraw/zinc/13/32/03/171133203.db2.gz PJUMGKXWUAKDEI-POYBYMJQSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN CO[C@@H]1[C@H](C)C(=O)C1(C)C 88613675 171133223 /nfs/dbraw/zinc/13/32/23/171133223.db2.gz TYKLBHRYEGJSEZ-IYSWYEEDSA-N 0 0 142.198 1.246 50 0 in-vitro ADAARN CO[C@@H]1[C@@H](C)C(=O)C1(C)C 88613674 171133264 /nfs/dbraw/zinc/13/32/64/171133264.db2.gz TYKLBHRYEGJSEZ-CAHLUQPWSA-N 0 0 142.198 1.246 50 0 in-vitro ADAARN Oc1cccc2c1OCC2 90395272 171133624 /nfs/dbraw/zinc/13/36/24/171133624.db2.gz KGUQAHWDPDAUMF-UHFFFAOYSA-N 0 0 136.150 1.327 50 0 in-vitro ADAARN Clc1nc(Cl)c2c(n1)CNC2 89222987 171133801 /nfs/dbraw/zinc/13/38/01/171133801.db2.gz WJXFGDOFMONWMI-UHFFFAOYSA-N 0 0 190.033 1.387 50 0 in-vitro ADAARN ClC1=C2C=CN=C2C=NC1 90411674 171133850 /nfs/dbraw/zinc/13/38/50/171133850.db2.gz ORUVBLSSAWNCSZ-UHFFFAOYSA-N 0 0 152.584 1.532 50 0 ADAARN FC(F)(F)c1[nH]nc2cccnc12 89219705 171134013 /nfs/dbraw/zinc/13/40/13/171134013.db2.gz PVXRDHSMXOBFEC-UHFFFAOYSA-N 0 0 187.124 1.977 50 0 ADAARN FC(F)(F)c1n[nH]c2c1NCCC2 90410950 171134038 /nfs/dbraw/zinc/13/40/38/171134038.db2.gz UCPNQNVTGXEXMV-UHFFFAOYSA-N 0 0 191.156 1.787 50 0 ADAARN Nc1[nH][nH]c(=O)c1-c1ccccc1 90225641 171134125 /nfs/dbraw/zinc/13/41/25/171134125.db2.gz APZQJFXKSSBKAS-UHFFFAOYSA-N 0 0 175.191 1.365 50 0 ADAARN CCOC(=O)Cc1ccc(F)cn1 91690810 171134350 /nfs/dbraw/zinc/13/43/50/171134350.db2.gz JAGWOIBYFDAPHA-UHFFFAOYSA-N 0 0 183.182 1.326 50 0 in-vitro ADAARN Oc1ccc(F)c2c1CCO2 91690437 171134392 /nfs/dbraw/zinc/13/43/92/171134392.db2.gz AGQQMQCDEUJKHK-UHFFFAOYSA-N 0 0 154.140 1.466 50 0 ADAARN Nc1ccc(N)c2c1CCC2 90598739 171134440 /nfs/dbraw/zinc/13/44/40/171134440.db2.gz WIEMGWZRZHMNGP-UHFFFAOYSA-N 0 0 148.209 1.340 50 0 in-vitro ADAARN Fc1cc(Cl)nnc1Cl 91301257 171134449 /nfs/dbraw/zinc/13/44/49/171134449.db2.gz WRZCRLSBKBKWAP-UHFFFAOYSA-N 0 0 166.970 1.923 50 0 in-vitro ADAARN Cc1ccnc(N(C)C)c1 91297477 171134524 /nfs/dbraw/zinc/13/45/24/171134524.db2.gz WODKXQZRQNZRDW-UHFFFAOYSA-N 0 0 136.198 1.456 50 0 in-vitro ADAARN O=S1(=O)NCC[C@H]1c1ccccc1 91366464 171134593 /nfs/dbraw/zinc/13/45/93/171134593.db2.gz DXKMEVHNIYSRKM-VIFPVBQESA-N 0 0 197.259 1.051 50 0 in-vitro ADAARN O=Cc1ccc(C2CC2)cn1 91366423 171134709 /nfs/dbraw/zinc/13/47/09/171134709.db2.gz SHYODVYVWOXGML-UHFFFAOYSA-N 0 0 147.177 1.772 50 0 ADAARN O=S1(=O)NCC[C@@H]1c1ccccc1 91366465 171134721 /nfs/dbraw/zinc/13/47/21/171134721.db2.gz DXKMEVHNIYSRKM-SECBINFHSA-N 0 0 197.259 1.051 50 0 in-vitro ADAARN NC(=O)c1ccc2c(c1)CCCC2=O 90585554 171134844 /nfs/dbraw/zinc/13/48/44/171134844.db2.gz OVLTZPBVKMLQRW-UHFFFAOYSA-N 0 0 189.214 1.305 50 0 ADAARN COC(=O)c1c(C)nc(C)nc1C 91695838 171135072 /nfs/dbraw/zinc/13/50/72/171135072.db2.gz DEGFKAXBDDVIMI-UHFFFAOYSA-N 0 0 180.207 1.188 50 0 ADAARN CC(=O)Nc1cc(F)c(F)cc1O 139280443 171135303 /nfs/dbraw/zinc/13/53/03/171135303.db2.gz AVWRYZDQEIIHML-UHFFFAOYSA-N 0 0 187.145 1.629 50 0 in-vitro ADAARN CC(=O)OCCCc1cccc(N)c1 95348157 171135941 /nfs/dbraw/zinc/13/59/41/171135941.db2.gz ZRRJGTCTFHZLCU-UHFFFAOYSA-N 0 0 193.246 1.765 50 0 in-vitro ADAARN [NH3+]Cc1ccc2c(n1)CCCC2=O 95218347 171135958 /nfs/dbraw/zinc/13/59/58/171135958.db2.gz JQKHEKMMKSMRTE-UHFFFAOYSA-N 0 0 176.219 1.059 50 0 in-vitro ADAARN O=c1[nH]ncn1-c1cccc(Cl)c1 95215865 171135983 /nfs/dbraw/zinc/13/59/83/171135983.db2.gz AZYUHSFPNNTNAG-UHFFFAOYSA-N 0 0 195.609 1.214 50 0 ADAARN Oc1ccc(Cl)cc1-c1c[nH]nn1 95561226 171136041 /nfs/dbraw/zinc/13/60/41/171136041.db2.gz NBDFMTBYKCBTSW-UHFFFAOYSA-N 0 0 195.609 1.831 50 0 ADAARN CCC1(C(=O)OC)CCOCC1 95347689 171136170 /nfs/dbraw/zinc/13/61/70/171136170.db2.gz WEJKSGBCYOBGGL-UHFFFAOYSA-N 0 0 172.224 1.366 50 0 in-vitro ADAARN O=C1[N-]C(=O)C(F)(F)c2ccccc21 95347536 171136180 /nfs/dbraw/zinc/13/61/80/171136180.db2.gz CNHMPGXYLZDVCT-UHFFFAOYSA-N 0 0 197.140 1.048 50 0 in-vitro ADAARN O=c1c(Cl)nccn1C1CC1 95221165 171136199 /nfs/dbraw/zinc/13/61/99/171136199.db2.gz RKWLVTMIVKMYQF-UHFFFAOYSA-N 0 0 170.599 1.232 50 0 in-vitro ADAARN CC(=O)Nc1cc2c(cc1C)OCO2 95347950 171136218 /nfs/dbraw/zinc/13/62/18/171136218.db2.gz AQEGZDFRJZQYSE-UHFFFAOYSA-N 0 0 193.202 1.682 50 0 in-vitro ADAARN CCOC(=O)Cc1ccnc(Cl)c1 95347523 171136231 /nfs/dbraw/zinc/13/62/31/171136231.db2.gz MFDZGDBPQSJAIC-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 in-vitro ADAARN [NH3+]Cc1ccc2c(n1)CCCC2 95097348 171136264 /nfs/dbraw/zinc/13/62/64/171136264.db2.gz OROUBOHYEHBANQ-UHFFFAOYSA-N 0 0 162.236 1.419 50 0 in-vitro ADAARN FC(F)(F)c1ncc2c(n1)CNC2 95079082 171136400 /nfs/dbraw/zinc/13/64/00/171136400.db2.gz WAXINHRGKZWFCJ-UHFFFAOYSA-N 0 0 189.140 1.099 50 0 ADAARN Clc1nc2cc[nH]cc-2n1 95496281 171136408 /nfs/dbraw/zinc/13/64/08/171136408.db2.gz KDKFCDIBTRVSQH-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN CC(=O)Nc1cc(C)n(C(C)C)n1 95627546 171136501 /nfs/dbraw/zinc/13/65/01/171136501.db2.gz OZVAKZJPEPQBIZ-UHFFFAOYSA-N 0 0 181.239 1.731 50 0 ADAARN CN1C(=O)CCCc2ccc(N)cc21 95707323 171136541 /nfs/dbraw/zinc/13/65/41/171136541.db2.gz CZZLXRRTQNBYEE-UHFFFAOYSA-N 0 0 190.246 1.568 50 0 ADAARN Cc1ccc(Br)nc1N 95642678 171136546 /nfs/dbraw/zinc/13/65/46/171136546.db2.gz ANDWKDRELVPNDM-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN NC(=O)c1ccncc1C(F)(F)F 95616373 171136572 /nfs/dbraw/zinc/13/65/72/171136572.db2.gz GZQWHSYPQHQEHH-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 in-vitro ADAARN NC(=O)c1[nH]nc2cccc(Cl)c12 95704962 171136638 /nfs/dbraw/zinc/13/66/38/171136638.db2.gz NQZPNSYHYQCHAS-UHFFFAOYSA-N 0 0 195.609 1.315 50 0 ADAARN CCC1(C(C)=O)COC1 95630814 171136718 /nfs/dbraw/zinc/13/67/18/171136718.db2.gz LKPYLUBVILQTQL-UHFFFAOYSA-N 0 0 128.171 1.002 50 0 ADAARN COC(=O)[C@@H]1CCc2ccccc2O1 95704714 171136759 /nfs/dbraw/zinc/13/67/59/171136759.db2.gz CLPFQFDVPGZONF-JTQLQIEISA-N 0 0 192.214 1.553 50 0 in-vitro ADAARN NC(=O)c1cc(O)ccc1Cl 95723664 171137664 /nfs/dbraw/zinc/13/76/64/171137664.db2.gz ZWIJNHPNOWLALN-UHFFFAOYSA-N 0 0 171.583 1.145 50 0 ADAARN CNc1ccc(C=O)c(O)c1 95725167 171137869 /nfs/dbraw/zinc/13/78/69/171137869.db2.gz KDZFINPDHGLUGR-UHFFFAOYSA-N 0 0 151.165 1.246 50 0 ADAARN CC(C)OC(=O)C1(CO)CC(F)C1 95743010 171138455 /nfs/dbraw/zinc/13/84/55/171138455.db2.gz KLGGTABQUOVECI-UHFFFAOYSA-N 0 0 190.214 1.049 50 0 ADAARN O=C([O-])c1ccc2c(c1)CC[NH2+]CC2 95755833 171138479 /nfs/dbraw/zinc/13/84/79/171138479.db2.gz UQPHUXVOGUKWCJ-UHFFFAOYSA-N 0 0 191.230 1.073 50 0 in-vitro ADAARN Clc1nc2ccccn2n1 95761644 171139091 /nfs/dbraw/zinc/13/90/91/171139091.db2.gz KAMDPUMKFZCZSQ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN O=Cc1ccc(C(F)F)cn1 95763667 171139161 /nfs/dbraw/zinc/13/91/61/171139161.db2.gz WFMJTFFIAWTSRQ-UHFFFAOYSA-N 0 0 157.119 1.832 50 0 ADAARN O=Cc1ccc(C(F)F)nc1 95763666 171139225 /nfs/dbraw/zinc/13/92/25/171139225.db2.gz UBMKXPLMFMGIMS-UHFFFAOYSA-N 0 0 157.119 1.832 50 0 in-vitro ADAARN CCOC(=O)Cc1cccc(Cl)n1 95836903 171139543 /nfs/dbraw/zinc/13/95/43/171139543.db2.gz VVNIIEKVHWJFQJ-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 ADAARN CCOC(=O)Cc1ccncc1Cl 95829710 171139653 /nfs/dbraw/zinc/13/96/53/171139653.db2.gz PKHJNDLCWFYFHP-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 in-vitro ADAARN Nc1ccc2c(Cl)c[nH]c(=O)c2c1 95831117 171139705 /nfs/dbraw/zinc/13/97/05/171139705.db2.gz VATFTKTWQDTWBD-UHFFFAOYSA-N 0 0 194.621 1.764 50 0 ADAARN NC(=O)c1cc2ccccc2[nH]1 95854711 171139925 /nfs/dbraw/zinc/13/99/25/171139925.db2.gz VFHUJFBEFDVZPJ-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 in-vitro ADAARN Nc1ccc(N)c(Br)n1 95830903 171139927 /nfs/dbraw/zinc/13/99/27/171139927.db2.gz MAVOVYAOKTWFBH-UHFFFAOYSA-N 0 0 188.028 1.009 50 0 ADAARN CNc1ccc(CCC(=O)OC)cc1 95828984 171139951 /nfs/dbraw/zinc/13/99/51/171139951.db2.gz JJWVVCCSBPJYST-UHFFFAOYSA-N 0 0 193.246 1.834 50 0 ADAARN Nc1ccc(F)c(Br)n1 95835700 171139983 /nfs/dbraw/zinc/13/99/83/171139983.db2.gz WEERYBMHJWEOIU-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 in-vitro ADAARN NC(=O)c1cc(Cl)c(Cl)[nH]1 95830072 171139987 /nfs/dbraw/zinc/13/99/87/171139987.db2.gz DMJZHAPAUCCCEW-UHFFFAOYSA-N 0 0 179.006 1.420 50 0 in-vitro ADAARN Nc1ccc2c(F)c[nH]c(=O)c2c1 95831118 171140026 /nfs/dbraw/zinc/14/00/26/171140026.db2.gz PAEMWNBWAKIGLQ-UHFFFAOYSA-N 0 0 178.166 1.249 50 0 ADAARN OCC1(C2CC2)CCOCC1 95829388 171140061 /nfs/dbraw/zinc/14/00/61/171140061.db2.gz GZNWVQSKDXCLDB-UHFFFAOYSA-N 0 0 156.225 1.186 50 0 ADAARN Cc1cc(N)ccc1OCCF 148837390 344059771 /nfs/dbraw/zinc/05/97/71/344059771.db2.gz IUGZUSIUVLBTMY-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN C[S@@](=O)CCc1ccccn1 95918166 171140530 /nfs/dbraw/zinc/14/05/30/171140530.db2.gz FSDLCXBZJAANKQ-NSHDSACASA-N 0 0 169.249 1.003 50 0 ADAARN O=Cc1cccc2cncnc12 95930340 171140588 /nfs/dbraw/zinc/14/05/88/171140588.db2.gz FXROZDCKLWDZRK-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 ADAARN NC(=O)c1[nH]nc2ccc(Cl)cc12 95930430 171140691 /nfs/dbraw/zinc/14/06/91/171140691.db2.gz LDYDVRNVSHVIBN-UHFFFAOYSA-N 0 0 195.609 1.315 50 0 ADAARN COc1ccc(O)c2ncccc12 95933481 171140694 /nfs/dbraw/zinc/14/06/94/171140694.db2.gz KTVWSINPGRCGAN-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN Fc1ccc(C(F)(F)F)nn1 96308611 171140974 /nfs/dbraw/zinc/14/09/74/171140974.db2.gz TVTVLUVYRMLAMH-UHFFFAOYSA-N 0 0 166.077 1.635 50 0 ADAARN NC(=O)c1cc(F)c(Cl)c(F)c1 96029413 171140980 /nfs/dbraw/zinc/14/09/80/171140980.db2.gz GOALHIWXORTGQG-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN O=S=Nc1cc(F)cc(F)c1 96032125 171141086 /nfs/dbraw/zinc/14/10/86/171141086.db2.gz DCCUESWRSYLELE-UHFFFAOYSA-N 0 0 175.159 1.993 50 0 ADAARN O=c1occcc1Br 96024949 171141127 /nfs/dbraw/zinc/14/11/27/171141127.db2.gz UVMFAVNCKFUDRS-UHFFFAOYSA-N 0 0 174.981 1.402 50 0 ADAARN O=S=Nc1cccc(F)c1 96032122 171141247 /nfs/dbraw/zinc/14/12/47/171141247.db2.gz NEWDRMDPJIBHQY-UHFFFAOYSA-N 0 0 157.169 1.854 50 0 ADAARN c1cnc2c(c1)C1(CC1)CN2 96028828 171141261 /nfs/dbraw/zinc/14/12/61/171141261.db2.gz RZYLRQRIGBPJRR-UHFFFAOYSA-N 0 0 146.193 1.539 50 0 ADAARN Cc1ccnc(C(F)(F)F)c1N 96300516 171141291 /nfs/dbraw/zinc/14/12/91/171141291.db2.gz DDAPVBPJEIXQMZ-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 ADAARN c1cnc2c(c1)NCC21CC1 96028834 171141344 /nfs/dbraw/zinc/14/13/44/171141344.db2.gz UUWYIWXRRFFYJJ-UHFFFAOYSA-N 0 0 146.193 1.539 50 0 ADAARN CCN1C(=O)Cc2cc(C)ccc21 96026246 171141415 /nfs/dbraw/zinc/14/14/15/171141415.db2.gz ARKCHKIDOURVND-UHFFFAOYSA-N 0 0 175.231 1.904 50 0 ADAARN O=S=Nc1ccc(F)c(F)c1 96032124 171141436 /nfs/dbraw/zinc/14/14/36/171141436.db2.gz GAWQCKNXLDCYSI-UHFFFAOYSA-N 0 0 175.159 1.993 50 0 ADAARN O=S=Nc1ccc(F)cc1F 96032119 171141442 /nfs/dbraw/zinc/14/14/42/171141442.db2.gz SFCUQXMYNDOKNO-UHFFFAOYSA-N 0 0 175.159 1.993 50 0 ADAARN Oc1ccc(F)cc1-c1cc[nH]n1 98045474 171142362 /nfs/dbraw/zinc/14/23/62/171142362.db2.gz QKAHKTLLEHWJPY-UHFFFAOYSA-N 0 0 178.166 1.921 50 0 in-vitro ADAARN CC1(C)[C@H]([NH3+])C[C@H]1CCC(=O)[O-] 211156516 171142467 /nfs/dbraw/zinc/14/24/67/171142467.db2.gz IFSZZMXHEGRJAQ-RNFRBKRXSA-N 0 0 171.240 1.225 50 0 ADAARN O=C([O-])c1ncccc1OC1CCC1 98175278 171142761 /nfs/dbraw/zinc/14/27/61/171142761.db2.gz NHYULAJSLCCEKV-UHFFFAOYSA-N 0 0 193.202 1.711 50 0 ADAARN CCOC(=O)Cc1ccnc(OC)c1 97053678 171142766 /nfs/dbraw/zinc/14/27/66/171142766.db2.gz LYURBJRKWAWIDB-UHFFFAOYSA-N 0 0 195.218 1.196 50 0 in-vitro ADAARN CCOC(=N)CC(=N)OCC 100004727 171142953 /nfs/dbraw/zinc/14/29/53/171142953.db2.gz RZVGUUMNWCDIBV-UHFFFAOYSA-N 0 0 158.201 1.404 50 0 ADAARN NC(=S)c1ccc(O)cc1 100003296 171143117 /nfs/dbraw/zinc/14/31/17/171143117.db2.gz VDTNKXSVUGXUOJ-UHFFFAOYSA-N 0 0 153.206 1.026 50 0 ADAARN O=c1[nH]c2ccccc2[nH]1 100004891 171143127 /nfs/dbraw/zinc/14/31/27/171143127.db2.gz SILNNFMWIMZVEQ-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN [NH3+]C1(c2ccccc2C(=O)[O-])CC1 98213262 171143136 /nfs/dbraw/zinc/14/31/36/171143136.db2.gz HPPLBHSYBGJNCQ-UHFFFAOYSA-N 0 0 177.203 1.333 50 0 ADAARN O=Cc1cccn(C(F)F)c1=O 98210186 171143157 /nfs/dbraw/zinc/14/31/57/171143157.db2.gz BKXVCHDSFMKENH-UHFFFAOYSA-N 0 0 173.118 1.056 50 0 ADAARN COC(=N)CCCCC(=N)OC 100006525 171143180 /nfs/dbraw/zinc/14/31/80/171143180.db2.gz ZLFRJHOBQVVTOJ-UHFFFAOYSA-N 0 0 172.228 1.794 50 0 in-vitro ADAARN OCC1(C(F)F)CC1 98210259 171143193 /nfs/dbraw/zinc/14/31/93/171143193.db2.gz PPYIICYIHBXOEB-UHFFFAOYSA-N 0 0 122.114 1.024 50 0 in-vitro ADAARN NC(=O)c1cc2cccnc2s1 98210546 171143205 /nfs/dbraw/zinc/14/32/05/171143205.db2.gz RXGHULSMJIVVTA-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 ADAARN O=c1cc(-c2ccccc2)[nH]o1 100021565 171143304 /nfs/dbraw/zinc/14/33/04/171143304.db2.gz JJZNCUHIYJBAMS-UHFFFAOYSA-N 0 0 161.160 1.635 50 0 ADAARN CC(=O)C(=C(C)O)c1ccccc1 100019852 171143330 /nfs/dbraw/zinc/14/33/30/171143330.db2.gz YIWTXSVNRCWBAC-UHFFFAOYSA-N 0 0 176.215 1.948 50 0 in-vitro ADAARN O=C1CNc2ccccc21 100021178 171143370 /nfs/dbraw/zinc/14/33/70/171143370.db2.gz PCKPVGOLPKLUHR-UHFFFAOYSA-N 0 0 133.150 1.874 50 0 endogenous,in-man ADAARN O=C1O[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C3)C2 100076480 171143649 /nfs/dbraw/zinc/14/36/49/171143649.db2.gz ZSCDRSWJZRRPGN-SPJNRGJMSA-N 0 0 166.220 1.738 50 0 ADAARN CN(C)c1nc2ccccc2[nH]1 100179858 171144389 /nfs/dbraw/zinc/14/43/89/171144389.db2.gz NMTCCVZABWWGSB-UHFFFAOYSA-N 0 0 161.208 1.629 50 0 ADAARN OC[C@@H]1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2C[C@H]1CO 101192717 171145733 /nfs/dbraw/zinc/14/57/33/171145733.db2.gz ZFZDWMXUMXACHS-VXXUGFECSA-N 0 0 196.290 1.269 50 0 ADAARN C[C@H]1CC[C@@H](C)[N@@H+]1[C@H](C)C(=O)[O-] 101211007 171145755 /nfs/dbraw/zinc/14/57/55/171145755.db2.gz GQOWMXZFHLFMGN-GJMOJQLCSA-N 0 0 171.240 1.332 50 0 in-vitro ADAARN NC(=O)c1ccc(-c2ncccn2)cc1 104452387 171148234 /nfs/dbraw/zinc/14/82/34/171148234.db2.gz AKPPRJJTSLVMQL-UHFFFAOYSA-N 0 0 199.213 1.243 50 0 ADAARN COC1=NC=CCC=CC1 45069932 171152699 /nfs/dbraw/zinc/15/26/99/171152699.db2.gz AQTSGRBQOYEWOS-UHFFFAOYSA-N 0 0 137.182 1.895 50 0 ADAARN CC(=O)OCC[C@@H]1CCCCO1 45027774 171152747 /nfs/dbraw/zinc/15/27/47/171152747.db2.gz KBSBDZLQPFBVOX-VIFPVBQESA-N 0 0 172.224 1.509 50 0 ADAARN CC(=O)OCC[C@H]1CCCCO1 45027775 171152841 /nfs/dbraw/zinc/15/28/41/171152841.db2.gz KBSBDZLQPFBVOX-SECBINFHSA-N 0 0 172.224 1.509 50 0 ADAARN CO[C@@H]1[C@H]2C=CCC[C@H]21 45070451 171152864 /nfs/dbraw/zinc/15/28/64/171152864.db2.gz IMMFIXLVXBUIRX-XLPZGREQSA-N 0 0 124.183 1.597 50 0 ADAARN F[C@@H]1CCCNCC1(F)F 110915877 171153656 /nfs/dbraw/zinc/15/36/56/171153656.db2.gz IFNOCWMWJKCNRN-RXMQYKEDSA-N 0 0 153.147 1.343 50 0 ADAARN F[C@H]1CCCNCC1(F)F 110915881 171153791 /nfs/dbraw/zinc/15/37/91/171153791.db2.gz IFNOCWMWJKCNRN-YFKPBYRVSA-N 0 0 153.147 1.343 50 0 ADAARN O=c1ccc(C2CC2)c[nH]1 18854773 171154108 /nfs/dbraw/zinc/15/41/08/171154108.db2.gz FWUCDCOUFJDYLH-UHFFFAOYSA-N 0 0 135.166 1.665 50 0 in-vitro ADAARN C[S@@](=O)c1cccc(O)c1 113936663 171154395 /nfs/dbraw/zinc/15/43/95/171154395.db2.gz NYEJOIGPFQJXFY-JTQLQIEISA-N 0 0 156.206 1.130 50 0 ADAARN O=C1CC(=O)C2(CCCCCC2)N1 115269065 171155050 /nfs/dbraw/zinc/15/50/50/171155050.db2.gz AZEBNQYUSVSTOS-UHFFFAOYSA-N 0 0 181.235 1.168 50 0 ADAARN [NH3+]C12CCCC(C(=O)[O-])(CC1)CC2 238610154 171156367 /nfs/dbraw/zinc/15/63/67/171156367.db2.gz CWYKKHPAGIZOPU-UHFFFAOYSA-N 0 0 183.251 1.513 50 0 ADAARN COC(=O)[C@H]1CC[C@@H](O)CC1(C)C 238328455 171156459 /nfs/dbraw/zinc/15/64/59/171156459.db2.gz VJVIIWLPMNHABH-HTQZYQBOSA-N 0 0 186.251 1.347 50 0 ADAARN COC(=O)[C@H]1CC[C@H](O)CC1(C)C 238330019 171156488 /nfs/dbraw/zinc/15/64/88/171156488.db2.gz VJVIIWLPMNHABH-JGVFFNPUSA-N 0 0 186.251 1.347 50 0 ADAARN Nc1c(C=O)ccc(F)c1F 122664250 171156583 /nfs/dbraw/zinc/15/65/83/171156583.db2.gz IYSSZOLMHLGBSU-UHFFFAOYSA-N 0 0 157.119 1.360 50 0 in-vitro ADAARN COC(=O)[C@@H]1CC[C@@H](O)CC1(C)C 238337204 171156668 /nfs/dbraw/zinc/15/66/68/171156668.db2.gz VJVIIWLPMNHABH-SFYZADRCSA-N 0 0 186.251 1.347 50 0 ADAARN [NH3+]CC12CCCC(C(=O)[O-])(CC1)CC2 238615776 171156693 /nfs/dbraw/zinc/15/66/93/171156693.db2.gz FFCVDDHRQNGYIK-UHFFFAOYSA-N 0 0 197.278 1.760 50 0 ADAARN NC(=O)c1cncc(C(F)(F)F)c1 224361058 171156699 /nfs/dbraw/zinc/15/66/99/171156699.db2.gz ZWPCLQQKRKZJAH-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 ADAARN COC(=O)[C@@H]1CC[C@H](O)CC1(C)C 238338733 171156924 /nfs/dbraw/zinc/15/69/24/171156924.db2.gz VJVIIWLPMNHABH-YUMQZZPRSA-N 0 0 186.251 1.347 50 0 ADAARN CO[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12 247964835 171159190 /nfs/dbraw/zinc/15/91/90/171159190.db2.gz RZERIWZAQKEWNM-POWNXIGYSA-N 0 0 164.248 1.923 50 0 ADAARN CC(=O)C[C@@H](O)c1ccncc1 161874 171159211 /nfs/dbraw/zinc/15/92/11/171159211.db2.gz TVUXQVOEAFYAJC-SECBINFHSA-N 0 0 165.192 1.094 50 0 biogenic ADAARN CO[C@@H]1[C@@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@H]21 247964830 171159259 /nfs/dbraw/zinc/15/92/59/171159259.db2.gz RZERIWZAQKEWNM-OPVFVPONSA-N 0 0 164.248 1.923 50 0 ADAARN Oc1cccc2c1NCC2 34128600 171159418 /nfs/dbraw/zinc/15/94/18/171159418.db2.gz UBTQTHRBXZXHAD-UHFFFAOYSA-N 0 0 135.166 1.360 50 0 ADAARN CC(=O)OC(C)(C)CCCO 140940450 171159445 /nfs/dbraw/zinc/15/94/45/171159445.db2.gz QTDLZHXJNRYCJZ-UHFFFAOYSA-N 0 0 160.213 1.101 50 0 ADAARN O=c1nc2[nH]ccn2c2ccccc12 142090446 171159487 /nfs/dbraw/zinc/15/94/87/171159487.db2.gz JRWVZBAZGMBAMT-UHFFFAOYSA-N 0 0 185.186 1.176 50 0 in-vitro ADAARN CNc1ccc(O)cc1C 5160125 171159557 /nfs/dbraw/zinc/15/95/57/171159557.db2.gz BODIKTRHOMTUCO-UHFFFAOYSA-N 0 0 137.182 1.742 50 0 ADAARN Cc1ccccc1OC[C@@H](C)O 2556880 171159807 /nfs/dbraw/zinc/15/98/07/171159807.db2.gz ISIQEWJJVXFCDP-SECBINFHSA-N 0 0 166.220 1.755 50 0 in-vitro ADAARN CCOC(=O)Cc1ccccc1OC 5650585 171160874 /nfs/dbraw/zinc/16/08/74/171160874.db2.gz KUYZGEJNMWFBSM-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 ADAARN O=S1(=O)C=CC(=C(Cl)Cl)C1 978035 171160969 /nfs/dbraw/zinc/16/09/69/171160969.db2.gz IKTPDOACSQKZQX-UHFFFAOYSA-N 0 0 199.058 1.618 50 0 ADAARN OC[C@H]1C[C@H](OCc2ccccc2)C1 149703368 171161172 /nfs/dbraw/zinc/16/11/72/171161172.db2.gz GUMINBOCIUCMJL-TXEJJXNPSA-N 0 0 192.258 1.974 50 0 ADAARN CCOC(=O)CSC(F)(F)F 34455180 171161205 /nfs/dbraw/zinc/16/12/05/171161205.db2.gz OFWYGBPXVQQCGS-UHFFFAOYSA-N 0 0 188.170 1.803 50 0 ADAARN NC(=S)Cn1cnc2ccccc21 1101829 171161234 /nfs/dbraw/zinc/16/12/34/171161234.db2.gz URDSPZLSKHQYDQ-UHFFFAOYSA-N 0 0 191.259 1.322 50 0 ADAARN OCCCSC1CC1 146750907 171161290 /nfs/dbraw/zinc/16/12/90/171161290.db2.gz BXDKCBRSFPCUPM-UHFFFAOYSA-N 0 0 132.228 1.264 50 0 ADAARN [O-][n+]1cccc(C(F)(F)F)c1Cl 146661076 171161303 /nfs/dbraw/zinc/16/13/03/171161303.db2.gz CBLBIGVHQINGIW-UHFFFAOYSA-N 0 0 197.543 1.992 50 0 ADAARN CC(C)O[P@](C)(=O)CN(C)C=O 2303980 171161541 /nfs/dbraw/zinc/16/15/41/171161541.db2.gz GYAGUPGLEGUVMF-LBPRGKRZSA-N 0 0 193.183 1.365 50 0 ADAARN CCCCc1cc(=O)[nH][nH]1 5543105 171161606 /nfs/dbraw/zinc/16/16/06/171161606.db2.gz PHTADJJMQZWTCK-UHFFFAOYSA-N 0 0 140.186 1.458 50 0 ADAARN O=C1N=NC(c2ccccc2)S1 3614466 171161647 /nfs/dbraw/zinc/16/16/47/171161647.db2.gz WOQMZUMEAUMDOO-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 ADAARN OC1(c2ccccc2)C2CC1C2 1557511 171161672 /nfs/dbraw/zinc/16/16/72/171161672.db2.gz AITFJORBIAUXDI-UHFFFAOYSA-N 0 0 160.216 1.914 50 0 ADAARN Cc1ccccc1N1C(=O)CCC1=O 4831049 171161775 /nfs/dbraw/zinc/16/17/75/171161775.db2.gz DCDBACYZWPRROH-UHFFFAOYSA-N 0 0 189.214 1.648 50 0 ADAARN OC/C=C/c1ccc2c(c1)OCO2 1711239 171161808 /nfs/dbraw/zinc/16/18/08/171161808.db2.gz JQZASRHQYJJUCE-OWOJBTEDSA-N 0 0 178.187 1.421 50 0 biogenic,in-vitro ADAARN CN1C(=N)[C@](C)(O)c2ccccc21 4403599 171161811 /nfs/dbraw/zinc/16/18/11/171161811.db2.gz HHZOZABBHNCTBU-SNVBAGLBSA-N 0 0 176.219 1.321 50 0 ADAARN CN1C(=O)C(C)(C)c2ccccc21 5456554 171161836 /nfs/dbraw/zinc/16/18/36/171161836.db2.gz RFJITKCIMOLCNP-UHFFFAOYSA-N 0 0 175.231 1.941 50 0 ADAARN C/C=C/C(=O)NCc1ccccc1 3176896 171161895 /nfs/dbraw/zinc/16/18/95/171161895.db2.gz QLDAZEKDPMBLOR-QHHAFSJGSA-N 0 0 175.231 1.879 50 0 ADAARN CC(C)O[P@@](C)(=O)CN(C)C=O 2303981 171161924 /nfs/dbraw/zinc/16/19/24/171161924.db2.gz GYAGUPGLEGUVMF-GFCCVEGCSA-N 0 0 193.183 1.365 50 0 ADAARN CN1C(=N)[C@@](C)(O)c2ccccc21 4419442 171162020 /nfs/dbraw/zinc/16/20/20/171162020.db2.gz HHZOZABBHNCTBU-JTQLQIEISA-N 0 0 176.219 1.321 50 0 ADAARN O=c1/c(=N/[O-])c2cccc3cccc1c32 100039133 171162553 /nfs/dbraw/zinc/16/25/53/171162553.db2.gz CALLKFAYYAULSN-ACCUITESSA-N 0 0 197.193 1.519 50 0 ADAARN c1ccc(CCOn2ccnc2)cc1 1406282 171162918 /nfs/dbraw/zinc/16/29/18/171162918.db2.gz YOXKWAWZKIDXSP-UHFFFAOYSA-N 0 0 188.230 1.554 50 0 ADAARN CC(=O)CCC(=O)OCC(C)C 1672376 171162923 /nfs/dbraw/zinc/16/29/23/171162923.db2.gz WETOYPNHZMSVFZ-UHFFFAOYSA-N 0 0 172.224 1.555 50 0 ADAARN COc1ccccc1NCCCO 1684561 171163072 /nfs/dbraw/zinc/16/30/72/171163072.db2.gz LDHWJQJKJJBZIL-UHFFFAOYSA-N 0 0 181.235 1.490 50 0 ADAARN CCOC(=O)C[C@@H](C)C(=O)OCC 2166427 171163508 /nfs/dbraw/zinc/16/35/08/171163508.db2.gz XHLXMRJWRKQMCP-SSDOTTSWSA-N 0 0 188.223 1.139 50 0 in-man ADAARN CCCCCCNS(C)(=O)=O 3165205 171163526 /nfs/dbraw/zinc/16/35/26/171163526.db2.gz ZOALXEWJBXQMSQ-UHFFFAOYSA-N 0 0 179.285 1.116 50 0 ADAARN O=C1CC(=O)CC(C(F)(F)F)C1 103709007 171163587 /nfs/dbraw/zinc/16/35/87/171163587.db2.gz RECFBOFLRZHLSU-UHFFFAOYSA-N 0 0 180.125 1.487 50 0 ADAARN O=C(OC[C@@H]1CCCO1)C(F)(F)F 2155892 171163963 /nfs/dbraw/zinc/16/39/63/171163963.db2.gz GOKZENBYBLZEGU-YFKPBYRVSA-N 0 0 198.140 1.271 50 0 ADAARN CC(C)c1ccccc1OCC(N)=O 6307557 171164617 /nfs/dbraw/zinc/16/46/17/171164617.db2.gz GEFAKBHGBWNSCU-UHFFFAOYSA-N 0 0 193.246 1.674 50 0 ADAARN O=c1c(Cl)nccn1C(F)F 165093986 171164735 /nfs/dbraw/zinc/16/47/35/171164735.db2.gz XMRFDVAMBVVXGQ-UHFFFAOYSA-N 0 0 180.541 1.292 50 0 ADAARN CC1(C)COCC(=O)C1 204901216 171164787 /nfs/dbraw/zinc/16/47/87/171164787.db2.gz XFHZACLUDXFJSN-UHFFFAOYSA-N 0 0 128.171 1.002 50 0 ADAARN CC(=O)OCC(=O)C1CCCCC1 6186321 171164798 /nfs/dbraw/zinc/16/47/98/171164798.db2.gz PUCQQLYULNUHJO-UHFFFAOYSA-N 0 0 184.235 1.699 50 0 ADAARN COc1ccccc1CC(=O)N(C)C 5508855 171165146 /nfs/dbraw/zinc/16/51/46/171165146.db2.gz HFAAIQTVYTUPRW-UHFFFAOYSA-N 0 0 193.246 1.326 50 0 ADAARN CCS/C=C\C(=O)OC 168190351 171165551 /nfs/dbraw/zinc/16/55/51/171165551.db2.gz HPXPBKCQLFPGCE-PLNGDYQASA-N 0 0 146.211 1.426 50 0 ADAARN CCOC(=O)Cc1cccc(N)c1O 168895706 171165570 /nfs/dbraw/zinc/16/55/70/171165570.db2.gz ZBSJIMGVVZEQBK-UHFFFAOYSA-N 0 0 195.218 1.080 50 0 ADAARN C[Si](C)(C)[C@]1(O)CCCC[C@@H]1O 169950679 171165836 /nfs/dbraw/zinc/16/58/36/171165836.db2.gz JRLPOENERKAGHC-DTWKUNHWSA-N 0 0 188.343 1.530 50 0 ADAARN CCOC(=O)C[C@@H](C)CCCCO 169795834 171165838 /nfs/dbraw/zinc/16/58/38/171165838.db2.gz XKAKCQMESSYBHJ-VIFPVBQESA-N 0 0 188.267 1.738 50 0 ADAARN Nc1ccc(Cl)c(F)c1N 169797812 171165900 /nfs/dbraw/zinc/16/59/00/171165900.db2.gz PWYTVGWBHGZPTG-UHFFFAOYSA-N 0 0 160.579 1.644 50 0 ADAARN CCOC(=O)C[Si](C)(C)C 169746693 171165930 /nfs/dbraw/zinc/16/59/30/171165930.db2.gz QQFBQBDINHJDMN-UHFFFAOYSA-N 0 0 160.289 1.888 50 0 ADAARN O=C(OCC(F)F)n1ccnc1 169804765 171165952 /nfs/dbraw/zinc/16/59/52/171165952.db2.gz LDSBPOFJBICNEO-UHFFFAOYSA-N 0 0 176.122 1.133 50 0 ADAARN C[Si](C)(C)c1ccc(O)cc1 169814084 171165961 /nfs/dbraw/zinc/16/59/61/171165961.db2.gz ZOMMEPFDNFYOHO-UHFFFAOYSA-N 0 0 166.296 1.937 50 0 in-vitro ADAARN C[Si](C)(C)N1CCCCC1=O 169811458 171165968 /nfs/dbraw/zinc/16/59/68/171165968.db2.gz PMQNJTKTWDVUNY-UHFFFAOYSA-N 0 0 171.316 1.834 50 0 ADAARN C[Si](C)(C)N1CCCC1=O 169746899 171166077 /nfs/dbraw/zinc/16/60/77/171166077.db2.gz LUBVCBITQHEVCJ-UHFFFAOYSA-N 0 0 157.289 1.444 50 0 ADAARN C[Si](C)(C)[C@]1(O)CCCC[C@H]1O 169950687 171166105 /nfs/dbraw/zinc/16/61/05/171166105.db2.gz JRLPOENERKAGHC-RKDXNWHRSA-N 0 0 188.343 1.530 50 0 ADAARN C[Si](C)(C)/C=C/CO 169837040 171166194 /nfs/dbraw/zinc/16/61/94/171166194.db2.gz BRTBTJVSPJZQIT-GQCTYLIASA-N 0 0 130.263 1.412 50 0 ADAARN CCCCCCC(=O)NCCO 11638641 171166629 /nfs/dbraw/zinc/16/66/29/171166629.db2.gz GZNSXQUYLMMDLX-UHFFFAOYSA-N 0 0 173.256 1.065 50 0 ADAARN CCCCCCNc1cnnc(=O)[nH]1 11903608 171166772 /nfs/dbraw/zinc/16/67/72/171166772.db2.gz CXIRXMMLVAZARL-UHFFFAOYSA-N 0 0 196.254 1.157 50 0 ADAARN CNc1ccc(C(=O)NC(C)C)cc1 12249908 171166805 /nfs/dbraw/zinc/16/68/05/171166805.db2.gz UJYPCGVTDFZCGD-UHFFFAOYSA-N 0 0 192.262 1.867 50 0 ADAARN [NH3+]CC(=O)CCc1ccccc1 13540648 171166860 /nfs/dbraw/zinc/16/68/60/171166860.db2.gz WGOUFXUXJZZIIB-UHFFFAOYSA-N 0 0 163.220 1.147 50 0 ADAARN CC(=O)Nc1ccc2nonc2c1 11638199 171166912 /nfs/dbraw/zinc/16/69/12/171166912.db2.gz KDZWZIWJWRXFHJ-UHFFFAOYSA-N 0 0 177.163 1.181 50 0 ADAARN CC(=O)OCCSC(F)(F)F 12618875 171167050 /nfs/dbraw/zinc/16/70/50/171167050.db2.gz ARFNGVGQLZSRMO-UHFFFAOYSA-N 0 0 188.170 1.803 50 0 ADAARN Cc1ccccc1CSCC(N)=O 14166109 171167364 /nfs/dbraw/zinc/16/73/64/171167364.db2.gz RAFJBILHZRGMBC-UHFFFAOYSA-N 0 0 195.287 1.714 50 0 ADAARN NC(=O)c1cc2cc(Cl)ccc2[nH]1 9483475 171167385 /nfs/dbraw/zinc/16/73/85/171167385.db2.gz GZILZCCGDNKAAV-UHFFFAOYSA-N 0 0 194.621 1.920 50 0 ADAARN CO[C@@H](C(=O)N(C)C)c1ccccc1 14502854 171167405 /nfs/dbraw/zinc/16/74/05/171167405.db2.gz TWNJLDPMTXFIPR-SNVBAGLBSA-N 0 0 193.246 1.462 50 0 ADAARN N=C1Nc2ccccc2CS1 16954434 171167800 /nfs/dbraw/zinc/16/78/00/171167800.db2.gz FGKBJMGTDSEDBJ-UHFFFAOYSA-N 0 0 164.233 1.880 50 0 ADAARN OCCCOc1ccc2c(c1)CCC2 19786163 171168499 /nfs/dbraw/zinc/16/84/99/171168499.db2.gz VKHPSYSSXHKAJY-UHFFFAOYSA-N 0 0 192.258 1.937 50 0 ADAARN COc1ccccc1OCCCO 19786141 171168534 /nfs/dbraw/zinc/16/85/34/171168534.db2.gz XDEINICVRABBOL-UHFFFAOYSA-N 0 0 182.219 1.456 50 0 ADAARN Cc1ccccc1C(=O)NCCCO 19780768 171168544 /nfs/dbraw/zinc/16/85/44/171168544.db2.gz GPBYWHWPLICHOC-UHFFFAOYSA-N 0 0 193.246 1.107 50 0 ADAARN C[N@@H+]1CCc2cc(C(=O)[O-])sc2C1 82385066 171168669 /nfs/dbraw/zinc/16/86/69/171168669.db2.gz ZNPUIIBWQUGLQQ-UHFFFAOYSA-N 0 0 197.259 1.434 50 0 ADAARN Cc1ccccc1OCC(=O)N(C)C 20117146 171168928 /nfs/dbraw/zinc/16/89/28/171168928.db2.gz QTVILMLWBQTJNT-UHFFFAOYSA-N 0 0 193.246 1.462 50 0 ADAARN C/C=C\C(=O)NCc1ccccc1 4582586 171169421 /nfs/dbraw/zinc/16/94/21/171169421.db2.gz QLDAZEKDPMBLOR-KXFIGUGUSA-N 0 0 175.231 1.879 50 0 ADAARN NC(=O)c1cc2cc(C=O)ccc2[nH]1 82391510 171169770 /nfs/dbraw/zinc/16/97/70/171169770.db2.gz UMNAHFVVEYZBSQ-UHFFFAOYSA-N 0 0 188.186 1.079 50 0 ADAARN C[Si](C)(C)CCON 195891568 171170101 /nfs/dbraw/zinc/17/01/01/171170101.db2.gz GWCBVFMHGHMALR-UHFFFAOYSA-N 0 0 133.267 1.215 50 0 ADAARN CC[Si](C)(C)n1ccnc1 195763071 171170389 /nfs/dbraw/zinc/17/03/89/171170389.db2.gz HMMXVNBTJZQGTI-UHFFFAOYSA-N 0 0 154.289 1.956 50 0 ADAARN CSC(=C[N+](=O)[O-])NCC(C)C 20444638 171170469 /nfs/dbraw/zinc/17/04/69/171170469.db2.gz VHLMFCRBKTZDCX-ALCCZGGFSA-N 0 0 190.268 1.671 50 0 ADAARN Cc1oc(=O)c2ccc[nH]c1-2 196017215 171171007 /nfs/dbraw/zinc/17/10/07/171171007.db2.gz WCBNMIZQIWRCCE-YFKPBYRVSA-N 0 0 149.149 1.313 50 0 ADAARN C[Si](C)(C)[C@H]1CCNC1=O 195991371 171171014 /nfs/dbraw/zinc/17/10/14/171171014.db2.gz GCAPFOGCIHDXQL-LURJTMIESA-N 0 0 157.289 1.215 50 0 ADAARN C[Si](C)(C)CCOCn1cncn1 196527625 171171227 /nfs/dbraw/zinc/17/12/27/171171227.db2.gz DHWQQVXDRKXOCV-UHFFFAOYSA-N 0 0 199.330 1.590 50 0 ADAARN O=Cc1cccc2c1CCOC2 82404891 171171857 /nfs/dbraw/zinc/17/18/57/171171857.db2.gz PYDURGONWJHTRT-UHFFFAOYSA-N 0 0 162.188 1.572 50 0 ADAARN Nc1ccc2c(C(=O)[O-])cccc2n1 26507198 171172180 /nfs/dbraw/zinc/17/21/80/171172180.db2.gz HSEMCEKQBCNCGC-UHFFFAOYSA-N 0 0 188.186 1.515 50 0 in-vitro ADAARN CC(C)O[C@@H]1CCCC[C@H]1O 397503 171172255 /nfs/dbraw/zinc/17/22/55/171172255.db2.gz DEKLMTVOQOWFOL-RKDXNWHRSA-N 0 0 158.241 1.715 50 0 ADAARN O=Cc1cccc2c1COC2 82408804 171172278 /nfs/dbraw/zinc/17/22/78/171172278.db2.gz MEJDETFUHZQRDV-UHFFFAOYSA-N 0 0 148.161 1.529 50 0 ADAARN CC(C)O[C@H]1CCCC[C@@H]1O 397504 171172335 /nfs/dbraw/zinc/17/23/35/171172335.db2.gz DEKLMTVOQOWFOL-IUCAKERBSA-N 0 0 158.241 1.715 50 0 ADAARN c1ccc(C2COC2)cc1 23894265 171172383 /nfs/dbraw/zinc/17/23/83/171172383.db2.gz ROAGGVYFIYBKOY-UHFFFAOYSA-N 0 0 134.178 1.800 50 0 ADAARN CC(C)O[C@H]1CCCC[C@H]1O 397502 171172554 /nfs/dbraw/zinc/17/25/54/171172554.db2.gz DEKLMTVOQOWFOL-BDAKNGLRSA-N 0 0 158.241 1.715 50 0 ADAARN CC(=O)OC1CCC(=O)CC1 21994755 171172586 /nfs/dbraw/zinc/17/25/86/171172586.db2.gz YBMRTOLIRJUOPL-UHFFFAOYSA-N 0 0 156.181 1.061 50 0 ADAARN CC(C)O[C@@H]1CCCC[C@@H]1O 397505 171172625 /nfs/dbraw/zinc/17/26/25/171172625.db2.gz DEKLMTVOQOWFOL-DTWKUNHWSA-N 0 0 158.241 1.715 50 0 ADAARN C[C@@H]1CC=C2C(=O)OC[C@@H]2CC(=O)C1 38434819 171173905 /nfs/dbraw/zinc/17/39/05/171173905.db2.gz TZTZRJZEBOPRSA-SFYZADRCSA-N 0 0 194.230 1.475 50 0 ADAARN Fc1c[nH]c2ncc(Cl)nc12 206022475 171175085 /nfs/dbraw/zinc/17/50/85/171175085.db2.gz MOFRYIYEWUUXKL-UHFFFAOYSA-N 0 0 171.562 1.750 50 0 ADAARN O=Cc1ccccc1-c1cc[nH]n1 82867650 171176270 /nfs/dbraw/zinc/17/62/70/171176270.db2.gz FPQQDNCVVIQQDZ-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN O=C([O-])C1(C2CC[NH2+]CC2)CCC1 82875993 171176431 /nfs/dbraw/zinc/17/64/31/171176431.db2.gz OVVHTMWGWJQCIU-UHFFFAOYSA-N 0 0 183.251 1.241 50 0 ADAARN CN1CCc2cc(C=O)c(O)cc21 82869412 171176527 /nfs/dbraw/zinc/17/65/27/171176527.db2.gz JGBTYLPOFPHBHN-UHFFFAOYSA-N 0 0 177.203 1.197 50 0 ADAARN CS(C)(=O)=Nc1ccc(O)cc1 307450080 171178695 /nfs/dbraw/zinc/17/86/95/171178695.db2.gz NZHKRALTGNTRBA-UHFFFAOYSA-N 0 0 185.248 1.751 50 0 ADAARN Brc1cc2cc[nH]c2nn1 211517620 171178959 /nfs/dbraw/zinc/17/89/59/171178959.db2.gz RXFMAGXEQDMBML-UHFFFAOYSA-N 0 0 198.023 1.720 50 0 ADAARN CC1(C)[C@H](O)[C@@H]2CCCO[C@H]21 216330216 171180836 /nfs/dbraw/zinc/18/08/36/171180836.db2.gz OGUSPLVPTTWVRC-XLPZGREQSA-N 0 0 156.225 1.182 50 0 in-vitro ADAARN NC(=S)c1cccc(Cl)n1 83340143 171181133 /nfs/dbraw/zinc/18/11/33/171181133.db2.gz ZSJWSHXTYQXOKB-UHFFFAOYSA-N 0 0 172.640 1.369 50 0 ADAARN C/C=C\C 215831272 171181218 /nfs/dbraw/zinc/18/12/18/171181218.db2.gz IAQRGUVFOMOMEM-ARJAWSKDSA-N 0 0 56.108 1.582 50 0 in-vitro ADAARN CC1(C)[C@H](O)[C@H]2CCCO[C@H]21 216330317 171181243 /nfs/dbraw/zinc/18/12/43/171181243.db2.gz OGUSPLVPTTWVRC-BWZBUEFSSA-N 0 0 156.225 1.182 50 0 in-vitro ADAARN Cc1ccnc(N)c1Cl 21981816 171181952 /nfs/dbraw/zinc/18/19/52/171181952.db2.gz ATBLRRXUGPZNKX-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 ADAARN C/C=C/C(=O)O[C@@H](C)COCCC 25624363 171183155 /nfs/dbraw/zinc/18/31/55/171183155.db2.gz CWQGZCDGEMKQAA-DNQSNQRASA-N 0 0 186.251 1.921 50 0 ADAARN C/C=C/C(=O)O[C@H](C)COCCC 25624357 171183201 /nfs/dbraw/zinc/18/32/01/171183201.db2.gz CWQGZCDGEMKQAA-OTQAPUNGSA-N 0 0 186.251 1.921 50 0 ADAARN Cc1ccccc1C(=O)N(C)CCO 32008665 171183513 /nfs/dbraw/zinc/18/35/13/171183513.db2.gz RCBRFGLDOCWMHS-UHFFFAOYSA-N 0 0 193.246 1.059 50 0 ADAARN CCNc1ccc(C(=O)OC)cc1O 224681214 171183537 /nfs/dbraw/zinc/18/35/37/171183537.db2.gz ZRMXHPDUWHZVLT-UHFFFAOYSA-N 0 0 195.218 1.611 50 0 ADAARN COc1ccccc1C(C)(C)C(N)=O 31773401 171183753 /nfs/dbraw/zinc/18/37/53/171183753.db2.gz RHLJVEXNHHWBGM-UHFFFAOYSA-N 0 0 193.246 1.458 50 0 ADAARN CC(=O)CSC(C)C 34216108 171184187 /nfs/dbraw/zinc/18/41/87/171184187.db2.gz TZSDHLJUTCSOIY-UHFFFAOYSA-N 0 0 132.228 1.717 50 0 ADAARN C[NH+](C)CCOc1ccc(O)cc1 34092228 171184291 /nfs/dbraw/zinc/18/42/91/171184291.db2.gz FEKLXZOYEQJIBC-UHFFFAOYSA-N 0 0 181.235 1.333 50 0 ADAARN CC(C)C(=O)N(C)Cc1cccnc1 32967297 171184558 /nfs/dbraw/zinc/18/45/58/171184558.db2.gz AECSJWXDBUORRC-UHFFFAOYSA-N 0 0 192.262 1.696 50 0 ADAARN CC(C)C(=O)N(C)Cc1ccco1 32668056 171184647 /nfs/dbraw/zinc/18/46/47/171184647.db2.gz ZGFADOWBAOFKSL-UHFFFAOYSA-N 0 0 181.235 1.894 50 0 ADAARN COCC(=O)N(C)c1ccccc1 33019593 171184699 /nfs/dbraw/zinc/18/46/99/171184699.db2.gz SWUXCSNUHDRKFF-UHFFFAOYSA-N 0 0 179.219 1.296 50 0 ADAARN O=c1[nH][nH]c(=O)c2cc(Cl)ccc12 34414985 171184980 /nfs/dbraw/zinc/18/49/80/171184980.db2.gz AZSJCDVRSNMBLM-UHFFFAOYSA-N 0 0 196.593 1.282 50 0 ADAARN CCOC(=O)Cc1cccc(NC)c1 95401406 171185703 /nfs/dbraw/zinc/18/57/03/171185703.db2.gz OWCZLEHZJPOLBO-UHFFFAOYSA-N 0 0 193.246 1.834 50 0 ADAARN CCOC(=O)Cc1ccc(Cl)cn1 95642352 171185874 /nfs/dbraw/zinc/18/58/74/171185874.db2.gz MAFCWRXNUIZGKW-UHFFFAOYSA-N 0 0 199.637 1.841 50 0 in-vitro ADAARN NC(=O)c1cc2sccc2[nH]1 13535403 171186024 /nfs/dbraw/zinc/18/60/24/171186024.db2.gz UWCXAOBUHXRFEM-UHFFFAOYSA-N 0 0 166.205 1.328 50 0 ADAARN C[S@@](=N)(=O)c1cccc(F)c1 238853544 171186328 /nfs/dbraw/zinc/18/63/28/171186328.db2.gz JYNYOKMYFVAGNO-LLVKDONJSA-N 0 0 173.212 1.861 50 0 in-vitro ADAARN C[S@@](=O)c1cnc(N)c(Cl)c1 238500493 171186338 /nfs/dbraw/zinc/18/63/38/171186338.db2.gz DNNNINRBFVLHKR-LLVKDONJSA-N 0 0 190.655 1.055 50 0 ADAARN O=C1O[C@@H]2CCC[C@@H]2[C@H]2COCCN12 238852621 171186511 /nfs/dbraw/zinc/18/65/11/171186511.db2.gz GPDIDFNANQPPKY-IWSPIJDZSA-N 0 0 197.234 1.006 50 0 in-vitro ADAARN O=C1O[C@@H]2CCC[C@H]2[C@H]2COCCN12 238852619 171186629 /nfs/dbraw/zinc/18/66/29/171186629.db2.gz GPDIDFNANQPPKY-DJLDLDEBSA-N 0 0 197.234 1.006 50 0 in-vitro ADAARN O=C1O[C@@H]2CCC[C@@H]2[C@@H]2COCCN12 238852620 171186641 /nfs/dbraw/zinc/18/66/41/171186641.db2.gz GPDIDFNANQPPKY-HRDYMLBCSA-N 0 0 197.234 1.006 50 0 in-vitro ADAARN C=CC(=O)N(C)c1cc(N)ccc1F 238284723 171186666 /nfs/dbraw/zinc/18/66/66/171186666.db2.gz ZFGNAUDLKKAVJC-UHFFFAOYSA-N 0 0 194.209 1.557 50 0 ADAARN O=C1O[C@@H]2CCC[C@H]2[C@@H]2COCCN12 238852622 171186678 /nfs/dbraw/zinc/18/66/78/171186678.db2.gz GPDIDFNANQPPKY-XHNCKOQMSA-N 0 0 197.234 1.006 50 0 in-vitro ADAARN [O-]c1c(F)ccnc1Cl 238724152 171186756 /nfs/dbraw/zinc/18/67/56/171186756.db2.gz QVGIUOWWUSXAMF-UHFFFAOYSA-N 0 0 147.536 1.580 50 0 ADAARN CS(C)(=O)=Nc1ccccc1N 299805431 171187912 /nfs/dbraw/zinc/18/79/12/171187912.db2.gz NXAGVAIGJYQOIO-UHFFFAOYSA-N 0 0 184.264 1.628 50 0 ADAARN CCOC(=O)C[C@@H]1CC1(F)F 95774555 171187939 /nfs/dbraw/zinc/18/79/39/171187939.db2.gz ZRMMDRGFJWCHMN-RXMQYKEDSA-N 0 0 164.151 1.595 50 0 in-vitro ADAARN [O-][n+]1ccc(-c2ccccc2)cc1 391879 171187941 /nfs/dbraw/zinc/18/79/41/171187941.db2.gz VZOPVKZLLGMDDG-UHFFFAOYSA-N 0 0 171.199 1.987 50 0 ADAARN CCOC(=O)Cc1cc(O)ccc1O 410213 171187992 /nfs/dbraw/zinc/18/79/92/171187992.db2.gz QTMILHTUDCGNJF-UHFFFAOYSA-N 0 0 196.202 1.203 50 0 ADAARN COc1ccccc1C[NH3+] 164573 171188034 /nfs/dbraw/zinc/18/80/34/171188034.db2.gz PXJACNDVRNAFHD-UHFFFAOYSA-N 0 0 137.182 1.154 50 0 in-vitro ADAARN O=C([O-])c1ccc2cccc(O)c2n1 66137 171188098 /nfs/dbraw/zinc/18/80/98/171188098.db2.gz UHBIKXOBLZWFKM-UHFFFAOYSA-N 0 0 189.170 1.639 50 0 biogenic,in-vitro ADAARN COc1ccc(OC)c(C(C)=O)c1 164090 171188120 /nfs/dbraw/zinc/18/81/20/171188120.db2.gz FAXUIYJKGGUCBO-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 in-vitro ADAARN COc1ccc(O)cc1C 1673680 171188165 /nfs/dbraw/zinc/18/81/65/171188165.db2.gz ILASIIGKRFKNQC-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 in-vitro ADAARN COc1ccc(OC(=O)N(C)C)cc1 152064 171188289 /nfs/dbraw/zinc/18/82/89/171188289.db2.gz PNEKGBNXUVVVSG-UHFFFAOYSA-N 0 0 195.218 1.756 50 0 ADAARN Nc1ccc(F)nc1Cl 263623751 171188344 /nfs/dbraw/zinc/18/83/44/171188344.db2.gz KKNQAVCUIGRBSO-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN CC(C)/C=C/C=C/CO 39253733 171188832 /nfs/dbraw/zinc/18/88/32/171188832.db2.gz YRNFKLLSHCOTBF-GGWOSOGESA-N 0 0 126.199 1.747 50 0 ADAARN O=c1c(Cl)c(-c2ccccc2)c1=O 39190298 171188869 /nfs/dbraw/zinc/18/88/69/171188869.db2.gz GVQBQBNWUZHGSH-UHFFFAOYSA-N 0 0 192.601 1.603 50 0 ADAARN C[C@@H]1OC(=O)C2=C1CCCC2 43198792 171189270 /nfs/dbraw/zinc/18/92/70/171189270.db2.gz XTXZFZGKCKAJIJ-LURJTMIESA-N 0 0 152.193 1.802 50 0 ADAARN C/C=C/C(=O)NCCC 43761614 171189350 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1.650 50 0 ADAARN OCCC[C@@H](O)c1ccc(F)cc1 49805899 171192728 /nfs/dbraw/zinc/19/27/28/171192728.db2.gz LUTUTNRRNQQBIC-SNVBAGLBSA-N 0 0 184.210 1.632 50 0 ADAARN CO[C@@H]1[C@@H](C)C[C@H]2C(=O)[C@H](C)C[C@H]21 71786419 171194775 /nfs/dbraw/zinc/19/47/75/171194775.db2.gz LJOZGZCCXBBJQX-WNPHYYBUSA-N 0 0 182.263 1.883 50 0 ADAARN C/C1=C/C/C=C\C=C/[C@@H]2NC(=O)[C@@H]12 71785470 171194819 /nfs/dbraw/zinc/19/48/19/171194819.db2.gz JBRNCZNAWJEWOA-UAOMEXMNSA-N 0 0 175.231 1.563 50 0 ADAARN C/C1=C/[C@@H]2C(=O)N[C@H]2/C=C\C=C/C1 71785447 171194832 /nfs/dbraw/zinc/19/48/32/171194832.db2.gz HFUTVQMAIXIQOP-CRPPWEQLSA-N 0 0 175.231 1.563 50 0 ADAARN C/C1=C/C/C=C\C=C/[C@H]2NC(=O)[C@@H]12 71785469 171195065 /nfs/dbraw/zinc/19/50/65/171195065.db2.gz JBRNCZNAWJEWOA-NZBFJXPSSA-N 0 0 175.231 1.563 50 0 ADAARN C/C1=C/C=C\C/C=C\[C@@H]2C(=O)N[C@H]12 71785479 171195116 /nfs/dbraw/zinc/19/51/16/171195116.db2.gz ZTFAXPYTZQSIFV-PEOFYQTGSA-N 0 0 175.231 1.563 50 0 ADAARN C/C1=C/[C@@H]2C(=O)N[C@@H]2/C=C\C=C/C1 71785446 171195117 /nfs/dbraw/zinc/19/51/17/171195117.db2.gz HFUTVQMAIXIQOP-WGODNTAXSA-N 0 0 175.231 1.563 50 0 ADAARN C/C1=C/C=C\C/C=C\[C@@H]2C(=O)N[C@@H]12 71785480 171195177 /nfs/dbraw/zinc/19/51/77/171195177.db2.gz ZTFAXPYTZQSIFV-VRCYMDRCSA-N 0 0 175.231 1.563 50 0 ADAARN O=c1nc2sccc2c2n1CCC2 94992682 171196702 /nfs/dbraw/zinc/19/67/02/171196702.db2.gz POAXLBSLJVRONN-UHFFFAOYSA-N 0 0 192.243 1.404 50 0 ADAARN O=S1(=O)C=C(c2ccccc2)C1 1764186 171196812 /nfs/dbraw/zinc/19/68/12/171196812.db2.gz KJFRXAAXPFSUGY-UHFFFAOYSA-N 0 0 180.228 1.456 50 0 ADAARN NC(=O)c1cccc(-n2cccc2)c1 3164283 171196841 /nfs/dbraw/zinc/19/68/41/171196841.db2.gz GGOHBCPSMXYXLF-UHFFFAOYSA-N 0 0 186.214 1.576 50 0 ADAARN COc1ccccc1CCCO 1724286 171196893 /nfs/dbraw/zinc/19/68/93/171196893.db2.gz KCJSIKPCRQDRNX-UHFFFAOYSA-N 0 0 166.220 1.620 50 0 in-vitro ADAARN O=S1(=O)CCCN1c1ccccc1 1725407 171196906 /nfs/dbraw/zinc/19/69/06/171196906.db2.gz BWJFQHYJOQVWGX-UHFFFAOYSA-N 0 0 197.259 1.227 50 0 ADAARN CCOC(=O)CSCC 1603334 171196941 /nfs/dbraw/zinc/19/69/41/171196941.db2.gz NXPMXDWMIGAPCN-UHFFFAOYSA-N 0 0 148.227 1.303 50 0 ADAARN Fc1ccc(C2COC2)cc1 90558253 171196943 /nfs/dbraw/zinc/19/69/43/171196943.db2.gz RKIIFJNGVLKJMD-UHFFFAOYSA-N 0 0 152.168 1.940 50 0 ADAARN O=c1[nH]c(=O)c2cc(F)ccc2o1 59072810 171196968 /nfs/dbraw/zinc/19/69/68/171196968.db2.gz SLGAPWSWRLDIMS-UHFFFAOYSA-N 0 0 181.122 1.033 50 0 in-vitro ADAARN NC(=O)c1nsc(Cl)c1Cl 978058 171197038 /nfs/dbraw/zinc/19/70/38/171197038.db2.gz IVSPEDPJSQZQOB-UHFFFAOYSA-N 0 0 197.046 1.549 50 0 ADAARN NC(=O)c1ccc(-c2ccccn2)cc1 61997403 171197484 /nfs/dbraw/zinc/19/74/84/171197484.db2.gz JZHSNWDNRXLMND-UHFFFAOYSA-N 0 0 198.225 1.848 50 0 ADAARN O=c1c2c([nH]c3ccccc13)OCC2 5323752 171197934 /nfs/dbraw/zinc/19/79/34/171197934.db2.gz IIRMFJWKJCSXFP-UHFFFAOYSA-N 0 0 187.198 1.875 50 0 ADAARN O=C(OCC(F)(F)F)n1ccnc1 5117641 171197940 /nfs/dbraw/zinc/19/79/40/171197940.db2.gz VHSLGTPKFRBITL-UHFFFAOYSA-N 0 0 194.112 1.430 50 0 in-vitro ADAARN O=c1c(CO)coc2ccccc12 62718777 171198157 /nfs/dbraw/zinc/19/81/57/171198157.db2.gz CCUIZOSFSPCGLS-UHFFFAOYSA-N 0 0 176.171 1.285 50 0 ADAARN C=Cc1ccccc1CO 6158564 171198425 /nfs/dbraw/zinc/19/84/25/171198425.db2.gz UXOFRFPVWFJROK-UHFFFAOYSA-N 0 0 134.178 1.822 50 0 ADAARN CCO/C=C\C(=O)OCC 8614345 171199060 /nfs/dbraw/zinc/19/90/60/171199060.db2.gz ITQFPVUDTFABDH-WAYWQWQTSA-N 0 0 144.170 1.100 50 0 ADAARN COc1ccccc1C1=NCCO1 137101046 171199152 /nfs/dbraw/zinc/19/91/52/171199152.db2.gz UABFDXDSFKGWJM-UHFFFAOYSA-N 0 0 177.203 1.472 50 0 in-vitro ADAARN O=C1C=C(Nc2ccc(F)cc2)CO1 96191663 171199204 /nfs/dbraw/zinc/19/92/04/171199204.db2.gz PCDVNPPKFRKXDR-UHFFFAOYSA-N 0 0 193.177 1.678 50 0 ADAARN CC[C@@H](C)C(=O)N1CCN(CC)CC1 32895415 171201276 /nfs/dbraw/zinc/20/12/76/171201276.db2.gz VNOSSUBWTRBXAP-SNVBAGLBSA-N 0 0 198.310 1.197 50 0 ADAARN C[C@@H]1Cc2cc(O)ccc2O1 149161542 344062940 /nfs/dbraw/zinc/06/29/40/344062940.db2.gz MCNGSWCPJVSXDN-ZCFIWIBFSA-N 0 0 150.177 1.716 50 0 ADAARN NC(=O)c1cnc2ccsc2c1 34211409 171202532 /nfs/dbraw/zinc/20/25/32/171202532.db2.gz UHADCXYRFWNAIW-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 ADAARN O=S1(=O)C=C2CCCC[C@@H]21 5004791 171204599 /nfs/dbraw/zinc/20/45/99/171204599.db2.gz NWKWWMJFZDNLOQ-ZETCQYMHSA-N 0 0 158.222 1.241 50 0 ADAARN CC(C)O[C@@H]1CCCCO1 4974332 171204747 /nfs/dbraw/zinc/20/47/47/171204747.db2.gz ZGXPHCSAAJGIJC-MRVPVSSYSA-N 0 0 144.214 1.938 50 0 ADAARN NC(=O)c1nsc2ccccc12 5776993 171205398 /nfs/dbraw/zinc/20/53/98/171205398.db2.gz BAKAGHXBJJLTDB-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 in-vitro ADAARN CC(=O)Nc1ccc(C(=O)C=O)cc1 1562447 171206503 /nfs/dbraw/zinc/20/65/03/171206503.db2.gz MREMDXZTQRBMOE-UHFFFAOYSA-N 0 0 191.186 1.027 50 0 in-vitro ADAARN Oc1ccc(O)c(Cl)c1 404794 171206532 /nfs/dbraw/zinc/20/65/32/171206532.db2.gz AJPXTSMULZANCB-UHFFFAOYSA-N 0 0 144.557 1.751 50 0 in-vitro ADAARN C[C@H]1OC(=O)c2c(O)cccc21 402381 171206558 /nfs/dbraw/zinc/20/65/58/171206558.db2.gz JXFGWOKQZVKZHY-RXMQYKEDSA-N 0 0 164.160 1.624 50 0 ADAARN Oc1c(F)cccc1F 388530 171206654 /nfs/dbraw/zinc/20/66/54/171206654.db2.gz CKKOVFGIBXCEIJ-UHFFFAOYSA-N 0 0 130.093 1.670 50 0 in-vitro ADAARN COc1ccccc1NC(=O)N(C)C 395165 171206828 /nfs/dbraw/zinc/20/68/28/171206828.db2.gz VGBBRJWFGAEXFB-UHFFFAOYSA-N 0 0 194.234 1.789 50 0 ADAARN C[C@@H]1OC(=O)c2c(O)cccc21 402380 171206831 /nfs/dbraw/zinc/20/68/31/171206831.db2.gz JXFGWOKQZVKZHY-YFKPBYRVSA-N 0 0 164.160 1.624 50 0 ADAARN COc1ccccc1NC=O 409964 171206949 /nfs/dbraw/zinc/20/69/49/171206949.db2.gz HTFKHRVOHMLBQC-UHFFFAOYSA-N 0 0 151.165 1.264 50 0 ADAARN COc1ccccc1C=O 1090557 171206965 /nfs/dbraw/zinc/20/69/65/171206965.db2.gz PKZJLOCLABXVMC-UHFFFAOYSA-N 0 0 136.150 1.508 50 0 endogenous,in-man ADAARN CC(C)OC(=O)N(C)C 1652306 171207349 /nfs/dbraw/zinc/20/73/49/171207349.db2.gz XFWJFSJDRURPLE-UHFFFAOYSA-N 0 0 131.175 1.093 50 0 ADAARN COC1=NC2C=C[C@@H]3C1[C@@H]3C=C2 1721899 171207525 /nfs/dbraw/zinc/20/75/25/171207525.db2.gz GSTQZXLGKKJDDU-VGKQMMLZSA-N 0 0 161.204 1.402 50 0 ADAARN O=S1(=O)C=CCCC=C1 1711488 171207808 /nfs/dbraw/zinc/20/78/08/171207808.db2.gz FAQFAFHVYALEBP-UHFFFAOYSA-N 0 0 144.195 1.222 50 0 ADAARN C/C=C/C/C=C/C(=O)OC 2172385 171207914 /nfs/dbraw/zinc/20/79/14/171207914.db2.gz AEKZTVSCWKESCZ-FZWLCVONSA-N 0 0 140.182 1.682 50 0 ADAARN O=S1(=O)C=C2CCCC[C@H]21 1705812 171207968 /nfs/dbraw/zinc/20/79/68/171207968.db2.gz NWKWWMJFZDNLOQ-SSDOTTSWSA-N 0 0 158.222 1.241 50 0 ADAARN OC(=S)c1ccccc1O 5846849 171208639 /nfs/dbraw/zinc/20/86/39/171208639.db2.gz IUXNWFUQIHHJRP-UHFFFAOYSA-N 0 0 154.190 1.626 50 0 ADAARN Fc1cc(F)c2c(c1)NCCO2 16083054 171213510 /nfs/dbraw/zinc/21/35/10/171213510.db2.gz GGUQWCUSJRIBEV-UHFFFAOYSA-N 0 0 171.146 1.769 50 0 in-vitro ADAARN Cn1nccc1CNCc1ccco1 20351260 171211430 /nfs/dbraw/zinc/21/14/30/171211430.db2.gz MOXLGFYNBKDMDW-UHFFFAOYSA-N 0 0 191.234 1.303 50 0 ADAARN O=S1(=O)CC2=C1C=CCCCC2 18285211 171211490 /nfs/dbraw/zinc/21/14/90/171211490.db2.gz DYRFBPGKOLFAMZ-UHFFFAOYSA-N 0 0 184.260 1.799 50 0 ADAARN O=C1C=C(c2ccc(Cl)cc2)CN1 28540967 171212093 /nfs/dbraw/zinc/21/20/93/171212093.db2.gz BKUCSIXWFMBBPC-UHFFFAOYSA-N 0 0 193.633 1.853 50 0 ADAARN COC(=O)[C@H]1CCCS1 34469453 171212282 /nfs/dbraw/zinc/21/22/82/171212282.db2.gz IHRIQGQBXUQQID-RXMQYKEDSA-N 0 0 146.211 1.055 50 0 ADAARN COC(=O)[C@@H]1CCCS1 34469451 171212293 /nfs/dbraw/zinc/21/22/93/171212293.db2.gz IHRIQGQBXUQQID-YFKPBYRVSA-N 0 0 146.211 1.055 50 0 ADAARN O=C1CC(=O)CC2CC(C1)C2 34060466 171212815 /nfs/dbraw/zinc/21/28/15/171212815.db2.gz PADGCVGDQHDXEP-UHFFFAOYSA-N 0 0 152.193 1.335 50 0 ADAARN CC(=O)Nc1cccc(Cl)n1 39319894 171078579 /nfs/dbraw/zinc/07/85/79/171078579.db2.gz ZCLSYJAUDAXCGN-UHFFFAOYSA-N 0 0 170.599 1.693 50 0 in-vitro ADAARN CC(=O)Nc1cc(C(C)(C)C)[nH]n1 39429187 171078666 /nfs/dbraw/zinc/07/86/66/171078666.db2.gz OYEPQKGIBUCFEE-UHFFFAOYSA-N 0 0 181.239 1.666 50 0 ADAARN CC(C)C(=O)Cc1cccnc1 39367402 171078777 /nfs/dbraw/zinc/07/87/77/171078777.db2.gz CFWGQBCVKJHGSF-UHFFFAOYSA-N 0 0 163.220 1.849 50 0 in-vitro ADAARN COc1ccc(O)cc1C=O 1440526 171214786 /nfs/dbraw/zinc/21/47/86/171214786.db2.gz HWNIBJPEJAWOTR-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 in-vitro ADAARN C/C=C/CC 1586299 171214792 /nfs/dbraw/zinc/21/47/92/171214792.db2.gz QMMOXUPEWRXHJS-HWKANZROSA-N 0 0 70.135 1.973 50 0 ADAARN O=c1occc2ccccc12 1846628 171214860 /nfs/dbraw/zinc/21/48/60/171214860.db2.gz IQZZFVDIZRWADY-UHFFFAOYSA-N 0 0 146.145 1.793 50 0 in-vitro ADAARN CC(=O)c1ccc(C)nc1 1641743 171214873 /nfs/dbraw/zinc/21/48/73/171214873.db2.gz PVRYOKQFLBSILA-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 in-vitro ADAARN O=Cc1cccc2cc[nH]c12 2244217 171214875 /nfs/dbraw/zinc/21/48/75/171214875.db2.gz XQVZDADGTFJAFM-UHFFFAOYSA-N 0 0 145.161 1.980 50 0 in-vitro ADAARN c1cnc2c(n1)CCCC2 156991 171214941 /nfs/dbraw/zinc/21/49/41/171214941.db2.gz XCZPDOCRSYZOBI-UHFFFAOYSA-N 0 0 134.182 1.355 50 0 endogenous,in-man ADAARN COc1ccc(O)cc1O 2558109 171215020 /nfs/dbraw/zinc/21/50/20/171215020.db2.gz GPJJASIJVRXZFI-UHFFFAOYSA-N 0 0 140.138 1.106 50 0 in-vitro ADAARN Cc1ccccc1CO 896724 171215094 /nfs/dbraw/zinc/21/50/94/171215094.db2.gz XPNGNIFUDRPBFJ-UHFFFAOYSA-N 0 0 122.167 1.487 50 0 in-vitro ADAARN CCOC(=O)Cc1ccc(O)cc1 161638 171215167 /nfs/dbraw/zinc/21/51/67/171215167.db2.gz HYUPPKVFCGIMDB-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 biogenic,in-vitro ADAARN CC(=O)Nc1ccccc1C=O 1869958 171215194 /nfs/dbraw/zinc/21/51/94/171215194.db2.gz OWMJAQBUFVTERI-UHFFFAOYSA-N 0 0 163.176 1.458 50 0 in-vitro ADAARN CC(=O)c1cc(C)ccn1 2387302 171215272 /nfs/dbraw/zinc/21/52/72/171215272.db2.gz HRVQMQWVGKYDCF-UHFFFAOYSA-N 0 0 135.166 1.593 50 0 endogenous,in-man ADAARN CC(=O)c1ccc(C)o1 1596545 171215409 /nfs/dbraw/zinc/21/54/09/171215409.db2.gz KEFJLCGVTHRGAH-UHFFFAOYSA-N 0 0 124.139 1.791 50 0 endogenous,in-man ADAARN c1cnc2[nH]ccc2c1 15442276 171215557 /nfs/dbraw/zinc/21/55/57/171215557.db2.gz MVXVYAKCVDQRLW-UHFFFAOYSA-N 0 0 118.139 1.563 50 0 in-vitro ADAARN COc1ccc(O)c(OC)c1 13376192 171215668 /nfs/dbraw/zinc/21/56/68/171215668.db2.gz MNVMYTVDDOXZLS-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 in-vitro ADAARN CNc1ccc(C=O)cc1 13346686 171215707 /nfs/dbraw/zinc/21/57/07/171215707.db2.gz ZRKUQAXOMUSPEH-UHFFFAOYSA-N 0 0 135.166 1.541 50 0 in-vitro ADAARN O=Cc1cccc2c1CCC2 14516742 171215727 /nfs/dbraw/zinc/21/57/27/171215727.db2.gz VAZZQRFSDNZKPO-UHFFFAOYSA-N 0 0 146.189 1.988 50 0 in-vitro ADAARN COC(=O)c1c(C)cccc1O 14488785 171215796 /nfs/dbraw/zinc/21/57/96/171215796.db2.gz GPNCYIZKJTXKRO-UHFFFAOYSA-N 0 0 166.176 1.487 50 0 in-vitro ADAARN CCOC(=O)Cc1ccccc1O 14502870 171216165 /nfs/dbraw/zinc/21/61/65/171216165.db2.gz XTRBBJJVAIWTPL-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 in-vitro ADAARN NC(=O)c1cc2c(s1)CCC2 37388146 171216664 /nfs/dbraw/zinc/21/66/64/171216664.db2.gz MWIPJPWFFMZWDI-UHFFFAOYSA-N 0 0 167.233 1.336 50 0 ADAARN Oc1cccc2c1OCO2 32177070 171216714 /nfs/dbraw/zinc/21/67/14/171216714.db2.gz XRSKRSVTUVLURN-UHFFFAOYSA-N 0 0 138.122 1.121 50 0 ADAARN O=Cc1ccc(C2OCCO2)cc1 36294312 171216902 /nfs/dbraw/zinc/21/69/02/171216902.db2.gz XXTKORQHKOYXIH-UHFFFAOYSA-N 0 0 178.187 1.545 50 0 in-vitro ADAARN Cc1ccccc1CC(=O)NC1CC1 40162089 171217678 /nfs/dbraw/zinc/21/76/78/171217678.db2.gz GCONCUJRMVDQJZ-UHFFFAOYSA-N 0 0 189.258 1.816 50 0 ADAARN O=C1O[C@@H](O)C[C@H]1Cc1ccccc1 72233136 171219094 /nfs/dbraw/zinc/21/90/94/171219094.db2.gz GDCBPTYCEJZHQJ-NXEZZACHSA-N 0 0 192.214 1.111 50 0 ADAARN O=C1O[C@H](O)C[C@@H]1Cc1ccccc1 72233139 171219153 /nfs/dbraw/zinc/21/91/53/171219153.db2.gz GDCBPTYCEJZHQJ-UWVGGRQHSA-N 0 0 192.214 1.111 50 0 ADAARN O=c1[nH]ncc2ccc(F)cc12 238623177 171219195 /nfs/dbraw/zinc/21/91/95/171219195.db2.gz QDIFSAJTLJORDC-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 ADAARN O=C1O[C@H](O)C[C@H]1Cc1ccccc1 72233138 171219296 /nfs/dbraw/zinc/21/92/96/171219296.db2.gz GDCBPTYCEJZHQJ-ZJUUUORDSA-N 0 0 192.214 1.111 50 0 ADAARN CC(=O)Nc1cc2c(cc1O)OCO2 1669073 171220781 /nfs/dbraw/zinc/22/07/81/171220781.db2.gz WGCJSACXVDGTFB-UHFFFAOYSA-N 0 0 195.174 1.079 50 0 ADAARN CC(C)O[C@H]1CCCCO1 1632722 171220810 /nfs/dbraw/zinc/22/08/10/171220810.db2.gz ZGXPHCSAAJGIJC-QMMMGPOBSA-N 0 0 144.214 1.938 50 0 ADAARN CC1(C)O[C@@H](c2ccccc2)NC1=O 1622105 171220870 /nfs/dbraw/zinc/22/08/70/171220870.db2.gz LDACHRXRCDVOEP-VIFPVBQESA-N 0 0 191.230 1.610 50 0 ADAARN CC(=O)OCC(C)(C)COC(C)=O 1695426 171220967 /nfs/dbraw/zinc/22/09/67/171220967.db2.gz ZFFGZCTVZNNVLP-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 ADAARN CC1(C)O[C@H](c2ccccc2)NC1=O 2045704 171220980 /nfs/dbraw/zinc/22/09/80/171220980.db2.gz LDACHRXRCDVOEP-SECBINFHSA-N 0 0 191.230 1.610 50 0 ADAARN c1ccc(CN2CC2)cc1 1561527 171221063 /nfs/dbraw/zinc/22/10/63/171221063.db2.gz CASDNPHWJOQUQX-UHFFFAOYSA-N 0 0 133.194 1.502 50 0 ADAARN S=c1nc[nH]c2scnc12 1571576 171221146 /nfs/dbraw/zinc/22/11/46/171221146.db2.gz LKMUGGHJDVQIQC-UHFFFAOYSA-N 0 0 169.234 1.375 50 0 ADAARN COC(=O)c1[nH]c(C)cc1C 6069668 171221523 /nfs/dbraw/zinc/22/15/23/171221523.db2.gz NNDPBEVKFHCFGQ-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 ADAARN Oc1cccc2[nH]ccc12 6524907 171221576 /nfs/dbraw/zinc/22/15/76/171221576.db2.gz NLMQHXUGJIAKTH-UHFFFAOYSA-N 0 0 133.150 1.874 50 0 biogenic,in-vitro ADAARN COC(=O)c1[nH]c(C)c(C(C)=O)c1C 9514278 171221708 /nfs/dbraw/zinc/22/17/08/171221708.db2.gz KCKRIDNULINGCM-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 ADAARN Nc1ccc(Cl)nc1C=O 85224556 171223287 /nfs/dbraw/zinc/22/32/87/171223287.db2.gz HAHGVQYASHKXSS-UHFFFAOYSA-N 0 0 156.572 1.130 50 0 in-vitro ADAARN c1cncc(C2N3CCCN2CC3)c1 19319258 171223405 /nfs/dbraw/zinc/22/34/05/171223405.db2.gz HXZYKVVUBIUWCQ-UHFFFAOYSA-N 0 0 189.262 1.102 50 0 biogenic ADAARN C[S@@](=N)(=O)c1ccc(O)cc1 88462656 171224223 /nfs/dbraw/zinc/22/42/23/171224223.db2.gz ZZPNNNPVGYSBDL-LLVKDONJSA-N 0 0 171.221 1.428 50 0 ADAARN NCC(F)(F)c1cccc(F)c1 95764057 171224536 /nfs/dbraw/zinc/22/45/36/171224536.db2.gz LJZYZBUMVMKIEA-UHFFFAOYSA-N 0 0 175.153 1.876 50 0 in-vitro ADAARN NCC(F)(F)c1ccc(F)cc1 95764036 171224687 /nfs/dbraw/zinc/22/46/87/171224687.db2.gz KVOPXGCKWVEEPQ-UHFFFAOYSA-N 0 0 175.153 1.876 50 0 ADAARN CC(C)c1cc[nH+]c(N)c1 34742063 171225954 /nfs/dbraw/zinc/22/59/54/171225954.db2.gz GNZXIZXIMJXQIS-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 ADAARN c1cc(CN2CCOCC2)cs1 19642337 171213673 /nfs/dbraw/zinc/21/36/73/171213673.db2.gz BOIUIXIIDQSUDA-UHFFFAOYSA-N 0 0 183.276 1.580 50 0 ADAARN C[C@@H](C(=O)N1CCCC1)n1cccc1 157115311 344100571 /nfs/dbraw/zinc/10/05/71/344100571.db2.gz YFGMCUKXWMZERZ-JTQLQIEISA-N 0 0 192.262 1.672 50 0 ADAARN COCC1(CO)CCCCC1 157447698 344107230 /nfs/dbraw/zinc/10/72/30/344107230.db2.gz FAABVQIBIYGNJV-UHFFFAOYSA-N 0 0 158.241 1.576 50 0 ADAARN Nc1ccc(OC2COC2)c(Cl)c1 162008225 344202075 /nfs/dbraw/zinc/20/20/75/344202075.db2.gz PSTDOICOZICDRC-UHFFFAOYSA-N 0 0 199.637 1.700 50 0 ADAARN C=CC(=O)N[C@H]1CCOC(C)(C)C1 163988810 344234440 /nfs/dbraw/zinc/23/44/40/344234440.db2.gz DTJCXFAVRGSZMG-QMMMGPOBSA-N 0 0 183.251 1.246 50 0 ADAARN C[C@H]1CNS(=O)(=O)c2ccccc21 165312222 344261904 /nfs/dbraw/zinc/26/19/04/344261904.db2.gz ILFFXZAFQGWLCO-ZETCQYMHSA-N 0 0 197.259 1.082 50 0 ADAARN CC(C)Cc1cc(Cl)nc(N)n1 168358218 344329231 /nfs/dbraw/zinc/32/92/31/344329231.db2.gz UIRCLEYGFYRYLR-UHFFFAOYSA-N 0 0 185.658 1.911 50 0 ADAARN C[Si](C)(C)C 169743018 344351733 /nfs/dbraw/zinc/35/17/33/344351733.db2.gz CZDYPVPMEAXLPK-UHFFFAOYSA-N 0 0 88.226 1.954 50 0 in-vitro ADAARN CC[C@H](C)c1ncncc1N 169725189 344351741 /nfs/dbraw/zinc/35/17/41/344351741.db2.gz ATZMSMCADZIILI-LURJTMIESA-N 0 0 151.213 1.572 50 0 ADAARN C=CC(=O)OCC(C)(F)F 199943146 344362362 /nfs/dbraw/zinc/36/23/62/344362362.db2.gz POQYHUBXANPBFE-UHFFFAOYSA-N 0 0 150.124 1.371 50 0 ADAARN CC(C)OC(=O)c1csc(N)n1 200284562 344362979 /nfs/dbraw/zinc/36/29/79/344362979.db2.gz KVUIUGKJMDHXLF-UHFFFAOYSA-N 0 0 186.236 1.291 50 0 ADAARN COC(=O)c1ccn(C(C)C)c(=O)c1 202512369 344367238 /nfs/dbraw/zinc/36/72/38/344367238.db2.gz DCMRIAOHWPTYBA-UHFFFAOYSA-N 0 0 195.218 1.216 50 0 ADAARN CNC(=O)c1cc(F)c(F)cc1F 202660099 344367341 /nfs/dbraw/zinc/36/73/41/344367341.db2.gz DNMYTIWEBMQMBY-UHFFFAOYSA-N 0 0 189.136 1.464 50 0 ADAARN C[C@H](O)c1cccc(F)n1 201797591 344366205 /nfs/dbraw/zinc/36/62/05/344366205.db2.gz SGJMGFWPOYBAOH-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 ADAARN CN=[S@](C)(=O)c1cccc(N)c1 207096791 344376150 /nfs/dbraw/zinc/37/61/50/344376150.db2.gz XYYFPHNGTYRUHL-GFCCVEGCSA-N 0 0 184.264 1.355 50 0 ADAARN Brc1ccc2ocnc2n1 214139616 344382300 /nfs/dbraw/zinc/38/23/00/344382300.db2.gz SFEIWPWYOWZTFZ-UHFFFAOYSA-N 0 0 199.007 1.985 50 0 ADAARN COC(=O)c1cc(N)c(OC)cc1F 214959682 344384467 /nfs/dbraw/zinc/38/44/67/344384467.db2.gz XVFAPKGBFVJVHV-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 in-vitro ADAARN Cc1ccc(F)c(F)c1N 218141426 344409914 /nfs/dbraw/zinc/40/99/14/344409914.db2.gz FJUKLJFKFNTEOR-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN O=C([O-])[C@@H]1[NH2+]CCC[C@@H]1C(F)(F)F 218492136 344412876 /nfs/dbraw/zinc/41/28/76/344412876.db2.gz IWBOSHUHSBAEKF-CRCLSJGQSA-N 0 0 197.156 1.002 50 0 ADAARN O=C1CC[C@H](C(F)F)C1 219163264 344420699 /nfs/dbraw/zinc/42/06/99/344420699.db2.gz JGASSVCBOUDHJN-BYPYZUCNSA-N 0 0 134.125 1.621 50 0 ADAARN CC(C)(C)[C@H]1C[C@@H]1CO 220229074 344431653 /nfs/dbraw/zinc/43/16/53/344431653.db2.gz YDZZGNVEEWKQCQ-RQJHMYQMSA-N 0 0 128.215 1.661 50 0 ADAARN COC(=O)c1cc(C(C)C)ncn1 222803955 344454224 /nfs/dbraw/zinc/45/42/24/344454224.db2.gz DRKVALVACDWNRS-UHFFFAOYSA-N 0 0 180.207 1.387 50 0 ADAARN C[C@@H]1CCC[C@H]([C@@H](C[NH3+])CC(=O)[O-])C1 227350897 344529376 /nfs/dbraw/zinc/52/93/76/344529376.db2.gz IOSWYBHTPCSHBU-KXUCPTDWSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@@H]1CCC[C@@H]([C@@H](C[NH3+])CC(=O)[O-])C1 227350909 344529384 /nfs/dbraw/zinc/52/93/84/344529384.db2.gz IOSWYBHTPCSHBU-OPRDCNLKSA-N 0 0 199.294 1.862 50 0 ADAARN CC(C)C[C@@H]1COCC[C@H]1O 232624236 344686253 /nfs/dbraw/zinc/68/62/53/344686253.db2.gz NQUVYJCQYSHIJD-RKDXNWHRSA-N 0 0 158.241 1.430 50 0 ADAARN NC(=S)/C=C/N1CCCCC1 100648404 190612134 /nfs/dbraw/zinc/61/21/34/190612134.db2.gz NHLYVRKRKPAVPM-QPJJXVBHSA-N 0 0 170.281 1.272 50 0 ADAARN CCOC(=O)C[C@@H](C)c1cnn(C)c1 260596999 190613833 /nfs/dbraw/zinc/61/38/33/190613833.db2.gz WDSWGSPABXRSAM-MRVPVSSYSA-N 0 0 196.250 1.477 50 0 ADAARN COc1cc(F)cc(Cl)n1 238351675 344802751 /nfs/dbraw/zinc/80/27/51/344802751.db2.gz BVXDGCSXOMULNR-UHFFFAOYSA-N 0 0 161.563 1.883 50 0 ADAARN COc1ccc(O)c(C(F)(F)F)n1 238376183 344803840 /nfs/dbraw/zinc/80/38/40/344803840.db2.gz DWCABQMNIYDXHT-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1cc(N)ncc1C(F)(F)F 238384410 344804228 /nfs/dbraw/zinc/80/42/28/344804228.db2.gz SBLYITPOINEJHG-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccc(=O)[nH]c1C(F)(F)F 238383437 344804251 /nfs/dbraw/zinc/80/42/51/344804251.db2.gz CVRHURFBBKUORY-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1cc(N)nc(C(F)(F)F)c1 238383158 344804254 /nfs/dbraw/zinc/80/42/54/344804254.db2.gz ZXCIWDWXWOPGAG-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccnc(C(F)(F)F)c1N 238382518 344804266 /nfs/dbraw/zinc/80/42/66/344804266.db2.gz QQTUJJALQZDJLR-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccnc(N)c1C(F)(F)F 238385112 344804322 /nfs/dbraw/zinc/80/43/22/344804322.db2.gz QHBHYHPFYCZMDB-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN Cc1cc(=O)[nH]c2c1c(Cl)nn2C 238447492 344807178 /nfs/dbraw/zinc/80/71/78/344807178.db2.gz UHBJOGIIZPFFHO-UHFFFAOYSA-N 0 0 197.625 1.223 50 0 ADAARN C[C@H]1CCC[C@@H](F)C1=O 238450411 344807216 /nfs/dbraw/zinc/80/72/16/344807216.db2.gz CHVWRYSWQOSJAR-NTSWFWBYSA-N 0 0 130.162 1.714 50 0 ADAARN C[C@H]1CCC[C@H](F)C1=O 238459516 344807583 /nfs/dbraw/zinc/80/75/83/344807583.db2.gz CHVWRYSWQOSJAR-WDSKDSINSA-N 0 0 130.162 1.714 50 0 ADAARN Cc1nc(C2CCC2)cc(=O)[nH]1 238526450 344811002 /nfs/dbraw/zinc/81/10/02/344811002.db2.gz ZWGJCFBABXJLQH-UHFFFAOYSA-N 0 0 164.208 1.758 50 0 ADAARN Fc1c[nH]c2nc(Cl)ncc12 238567044 344813487 /nfs/dbraw/zinc/81/34/87/344813487.db2.gz BSWOAFDHSXXNQU-UHFFFAOYSA-N 0 0 171.562 1.750 50 0 in-vitro ADAARN Nc1ccc(C=O)c(C(F)(F)F)n1 238583878 344814340 /nfs/dbraw/zinc/81/43/40/344814340.db2.gz NFOJQBQKVYOFDH-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN [NH3+]C12CCC(CC(=O)[O-])(CC1)CC2 238609943 344815703 /nfs/dbraw/zinc/81/57/03/344815703.db2.gz UIAPKUVKPMSPSK-UHFFFAOYSA-N 0 0 183.251 1.513 50 0 in-vitro ADAARN O=c1cc(C2CCC2)[nH]c(=S)[nH]1 238641302 344816692 /nfs/dbraw/zinc/81/66/92/344816692.db2.gz OFHFFMLZXFTCSY-UHFFFAOYSA-N 0 0 182.248 1.700 50 0 ADAARN Nc1cc(C=O)c(C(F)(F)F)cn1 238648355 344817054 /nfs/dbraw/zinc/81/70/54/344817054.db2.gz KHARLQKTMSJGFL-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1cc(C(F)F)ncc1F 238644098 344817076 /nfs/dbraw/zinc/81/70/76/344817076.db2.gz HCWNLTREXVJGIA-UHFFFAOYSA-N 0 0 162.114 1.741 50 0 ADAARN O=Cc1ccc(=O)[nH]c1C(F)(F)F 238714394 344821132 /nfs/dbraw/zinc/82/11/32/344821132.db2.gz LOHSKNWRXFQNLC-UHFFFAOYSA-N 0 0 191.108 1.619 50 0 ADAARN O=Cc1cc[nH]c(=O)c1C(F)(F)F 238710150 344821135 /nfs/dbraw/zinc/82/11/35/344821135.db2.gz GWVSSFVOTQDBGN-UHFFFAOYSA-N 0 0 191.108 1.619 50 0 ADAARN C[S@](=N)(=O)c1cccc(F)c1 238853545 344823721 /nfs/dbraw/zinc/82/37/21/344823721.db2.gz JYNYOKMYFVAGNO-NSHDSACASA-N 0 0 173.212 1.861 50 0 in-vitro ADAARN Nc1cc(F)c(C(F)(F)F)cn1 238679694 344818638 /nfs/dbraw/zinc/81/86/38/344818638.db2.gz SLZYKJKKHNWVSQ-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN O=Cc1ccc(C(F)(F)F)[nH]c1=O 238681485 344818651 /nfs/dbraw/zinc/81/86/51/344818651.db2.gz JGMFXPJFRMZVMH-UHFFFAOYSA-N 0 0 191.108 1.619 50 0 ADAARN Nc1ncc(C(F)(F)F)cc1CO 238678534 344818658 /nfs/dbraw/zinc/81/86/58/344818658.db2.gz XUFKZSJMUQYOOT-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN Nc1ncc(C(F)F)cc1F 238684621 344819011 /nfs/dbraw/zinc/81/90/11/344819011.db2.gz WAPZKJSTNLCVQG-UHFFFAOYSA-N 0 0 162.114 1.741 50 0 ADAARN C[C@H]1[C@H](C)[C@@H](CO)[C@@H]1C 257347522 344941659 /nfs/dbraw/zinc/94/16/59/344941659.db2.gz KDKYAGROOVWDBR-ODANAHCNSA-N 0 0 128.215 1.517 50 0 ADAARN COC(=O)c1c(C)cncc1F 260545819 344953553 /nfs/dbraw/zinc/95/35/53/344953553.db2.gz NVJYTGPBZODHPT-UHFFFAOYSA-N 0 0 169.155 1.316 50 0 ADAARN CCC(CC)C[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] 261361067 344955977 /nfs/dbraw/zinc/95/59/77/344955977.db2.gz AUYXPDTZUHULRC-UWVGGRQHSA-N 0 0 199.294 1.875 50 0 ADAARN CC1(C)CNc2cnccc2NC1=O 306724774 345575176 /nfs/dbraw/zinc/57/51/76/345575176.db2.gz JEDCWUHNDDBDBD-UHFFFAOYSA-N 0 0 191.234 1.472 50 0 ADAARN OC1(CCCCC2(O)CC2)CC1 3128944 204019751 /nfs/dbraw/zinc/01/97/51/204019751.db2.gz MWIVGNKKJPFWMQ-UHFFFAOYSA-N 0 0 170.252 1.597 50 0 ADAARN O[C@@H](C[NH+]1CCCCC1)C(F)(F)F 3145419 204019760 /nfs/dbraw/zinc/01/97/60/204019760.db2.gz LUWZYKGMMYBXGG-ZETCQYMHSA-N 0 0 197.200 1.396 50 0 ADAARN Cc1ccccc1NC(N)=S 3127430 204019927 /nfs/dbraw/zinc/01/99/27/204019927.db2.gz ACLZYRNSDLQOIA-UHFFFAOYSA-N 0 0 166.249 1.651 50 0 in-vitro ADAARN CC1(C)CCC[C@](O)(CO)C1 132891318 204020671 /nfs/dbraw/zinc/02/06/71/204020671.db2.gz SHLQDPNJNLYDSM-SECBINFHSA-N 0 0 158.241 1.310 50 0 ADAARN Cc1cnccc1-c1ncc[nH]1 133022424 204020765 /nfs/dbraw/zinc/02/07/65/204020765.db2.gz OBWKGHQSZOBCTC-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN CC(C)CCOc1ccc(N)nn1 126205162 204020780 /nfs/dbraw/zinc/02/07/80/204020780.db2.gz DZNSGAHVWLZPJL-UHFFFAOYSA-N 0 0 181.239 1.484 50 0 ADAARN CC1(C)CCC[C@@](O)(CO)C1 132891515 204020819 /nfs/dbraw/zinc/02/08/19/204020819.db2.gz SHLQDPNJNLYDSM-VIFPVBQESA-N 0 0 158.241 1.310 50 0 ADAARN O[C@@H](CF)COc1ccccc1 138797268 204021011 /nfs/dbraw/zinc/02/10/11/204021011.db2.gz SXNKJLLKDWVVLG-QMMMGPOBSA-N 0 0 170.183 1.396 50 0 in-vitro ADAARN CC(C)(C)C(=O)N1CCCC1 5383548 207350748 /nfs/dbraw/zinc/35/07/48/207350748.db2.gz BGWHWXSHXGWQNL-UHFFFAOYSA-N 0 0 155.241 1.655 50 0 in-vitro ADAARN CC1(C)COC(C(C)(C)CO)OC1 5454595 207351234 /nfs/dbraw/zinc/35/12/34/207351234.db2.gz ZNPKUZZRGKREJM-UHFFFAOYSA-N 0 0 188.267 1.404 50 0 in-vitro ADAARN NC1=CN(c2ccccc2)CC1 5395091 207351412 /nfs/dbraw/zinc/35/14/12/207351412.db2.gz OFIMDEDHDBGLOG-UHFFFAOYSA-N 0 0 160.220 1.697 50 0 ADAARN O=c1nc(-c2ccccc2)o[nH]1 5491319 207351451 /nfs/dbraw/zinc/35/14/51/207351451.db2.gz INVHTFJJZGBKTM-UHFFFAOYSA-N 0 0 162.148 1.030 50 0 in-vitro ADAARN COc1ccccc1C(=O)NC(C)C 5481837 207351471 /nfs/dbraw/zinc/35/14/71/207351471.db2.gz HLJOTMHBUBWEEX-UHFFFAOYSA-N 0 0 193.246 1.833 50 0 ADAARN C=Cc1c(C)n[nH]c1C 40545970 207352192 /nfs/dbraw/zinc/35/21/92/207352192.db2.gz FSJZYUHEOGDHEV-UHFFFAOYSA-N 0 0 122.171 1.670 50 0 ADAARN COc1ccc(O)c(C)n1 40546530 207352200 /nfs/dbraw/zinc/35/22/00/207352200.db2.gz MUZUUJMRYOHILI-UHFFFAOYSA-N 0 0 139.154 1.104 50 0 ADAARN CC(=O)Nc1c(C)cc(C)cc1N 40545745 207352275 /nfs/dbraw/zinc/35/22/75/207352275.db2.gz JVCKFHPTCHXZDD-UHFFFAOYSA-N 0 0 178.235 1.844 50 0 ADAARN COC1=NC(C)(C)[C@]2(C)C[C@H]12 45069948 207352320 /nfs/dbraw/zinc/35/23/20/207352320.db2.gz JBQJVUWQGQISQJ-HZGVNTEJSA-N 0 0 153.225 1.850 50 0 ADAARN O=Cc1ccc(CCO)cc1 45793472 207352493 /nfs/dbraw/zinc/35/24/93/207352493.db2.gz VNVVFWYCFVNBMI-UHFFFAOYSA-N 0 0 150.177 1.034 50 0 in-vitro ADAARN CCOC(=O)C[C@@H](C)SC 43618605 207352569 /nfs/dbraw/zinc/35/25/69/207352569.db2.gz OBOGJNGOEGQVPL-ZCFIWIBFSA-N 0 0 162.254 1.691 50 0 endogenous,in-man ADAARN COCC(=O)CC(C)(C)C 43504826 207352598 /nfs/dbraw/zinc/35/25/98/207352598.db2.gz MJACIKKZBVSNPN-UHFFFAOYSA-N 0 0 144.214 1.638 50 0 ADAARN CNc1ccc(C(F)(F)F)nn1 40546636 207352627 /nfs/dbraw/zinc/35/26/27/207352627.db2.gz JHMSPWBHKMVNSZ-UHFFFAOYSA-N 0 0 177.129 1.537 50 0 in-vitro ADAARN COc1ccccc1CC(N)=S 40907185 207352720 /nfs/dbraw/zinc/35/27/20/207352720.db2.gz DIECFUUYDGQVBU-UHFFFAOYSA-N 0 0 181.260 1.524 50 0 ADAARN C/C=C\CC 54962116 207353056 /nfs/dbraw/zinc/35/30/56/207353056.db2.gz QMMOXUPEWRXHJS-HYXAFXHYSA-N 0 0 70.135 1.973 50 0 ADAARN OCc1ccc(O[C@H]2CCOC2)cc1 69623372 207353699 /nfs/dbraw/zinc/35/36/99/207353699.db2.gz QEEBBAQNFZWTCA-NSHDSACASA-N 0 0 194.230 1.347 50 0 ADAARN OCc1ccc(O[C@@H]2CCOC2)cc1 69623370 207353777 /nfs/dbraw/zinc/35/37/77/207353777.db2.gz QEEBBAQNFZWTCA-LLVKDONJSA-N 0 0 194.230 1.347 50 0 ADAARN O[C@H](c1nc[nH]n1)C1CCCCC1 83745830 207354068 /nfs/dbraw/zinc/35/40/68/207354068.db2.gz NDIIGSHIEZHMCB-QMMMGPOBSA-N 0 0 181.239 1.418 50 0 ADAARN O[C@@H](c1nc[nH]n1)C1CCCCC1 83745829 207354095 /nfs/dbraw/zinc/35/40/95/207354095.db2.gz NDIIGSHIEZHMCB-MRVPVSSYSA-N 0 0 181.239 1.418 50 0 ADAARN [O-][n+]1ccc(Cl)c2cc[nH]c21 100044999 207354744 /nfs/dbraw/zinc/35/47/44/207354744.db2.gz BBEVKNOADIMMDC-UHFFFAOYSA-N 0 0 168.583 1.455 50 0 in-vitro ADAARN CC(C)C(O)=CC(=O)C(F)(F)F 100041423 207354749 /nfs/dbraw/zinc/35/47/49/207354749.db2.gz LOTZGJDCTDDVCS-UHFFFAOYSA-N 0 0 182.141 1.733 50 0 in-vitro ADAARN CC(C)(O)C1=NC(C)(C)N(O)C1(C)C 103596106 207355757 /nfs/dbraw/zinc/35/57/57/207355757.db2.gz YXJJGNAHYNJTNP-UHFFFAOYSA-N 0 0 199.274 1.374 50 0 ADAARN C=Cc1ncccc1F 145426100 207356580 /nfs/dbraw/zinc/35/65/80/207356580.db2.gz OYCDNJIQKNTDFR-UHFFFAOYSA-N 0 0 123.130 1.864 50 0 ADAARN CNC(=O)c1cc(N)c(F)cc1C 307675592 346177017 /nfs/dbraw/zinc/17/70/17/346177017.db2.gz FVSGDQCUVZNJAT-UHFFFAOYSA-N 0 0 182.198 1.076 50 0 ADAARN CSc1cnc(C=O)s1 584880066 346747119 /nfs/dbraw/zinc/74/71/19/346747119.db2.gz YUNUUKTXZKFFAU-UHFFFAOYSA-N 0 0 159.235 1.678 50 0 ADAARN CCOc1ccc(F)cc1N 14629848 219805269 /nfs/dbraw/zinc/80/52/69/219805269.db2.gz BVOCAMLPFHWHEV-UHFFFAOYSA-N 0 0 155.172 1.807 50 0 in-vitro ADAARN O=c1[nH]cnc2cc(F)ccc12 2548718 351311231 /nfs/dbraw/zinc/31/12/31/351311231.db2.gz KCORZHJVTZIZFD-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN O=Cc1cccc(-c2cncnc2)c1 2563847 351311967 /nfs/dbraw/zinc/31/19/67/351311967.db2.gz RAHJVJBPRWJPHE-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN O[C@H](c1ccccc1)c1ncco1 2563937 351312326 /nfs/dbraw/zinc/31/23/26/351312326.db2.gz WINHVVCCDHHBNG-SECBINFHSA-N 0 0 175.187 1.756 50 0 ADAARN C[C@@H]1Cc2ccccc2C(=O)N1 4947250 351335563 /nfs/dbraw/zinc/33/55/63/351335563.db2.gz BWWCBNZSMWMIKH-SSDOTTSWSA-N 0 0 161.204 1.361 50 0 in-vitro ADAARN C[C@@H]1CN(C)c2ccccc2NC1=O 5394019 351343937 /nfs/dbraw/zinc/34/39/37/351343937.db2.gz ZPZUYPYVUSRUHQ-MRVPVSSYSA-N 0 0 190.246 1.711 50 0 ADAARN CC(C)CNC(=O)c1cccc(N)c1 5481747 351344688 /nfs/dbraw/zinc/34/46/88/351344688.db2.gz YZWZQGUCOQSFKU-UHFFFAOYSA-N 0 0 192.262 1.655 50 0 in-vitro ADAARN CC[C@@H](C)NC(=O)c1ccco1 5467771 351344725 /nfs/dbraw/zinc/34/47/25/351344725.db2.gz SBXCRLMTSYIXPE-SSDOTTSWSA-N 0 0 167.208 1.808 50 0 ADAARN C[C@@H]1C[C@@H](C)C[NH+](CCC(=O)[O-])C1 11948594 351362065 /nfs/dbraw/zinc/36/20/65/351362065.db2.gz RQIXPCWJVZXUSA-RKDXNWHRSA-N 0 0 185.267 1.439 50 0 ADAARN OCCNc1ccc(F)cc1F 20053346 351400251 /nfs/dbraw/zinc/40/02/51/351400251.db2.gz RRESLJQYYBSQTG-UHFFFAOYSA-N 0 0 173.162 1.369 50 0 in-vitro ADAARN OCc1cc2ccccc2nc1CO 21984212 351408782 /nfs/dbraw/zinc/40/87/82/351408782.db2.gz UMELLZWPUHQWTB-UHFFFAOYSA-N 0 0 189.214 1.219 50 0 in-vitro ADAARN CCOc1ccc(OC)cc1N 22215117 351413946 /nfs/dbraw/zinc/41/39/46/351413946.db2.gz IRRIDSMXMHAYOV-UHFFFAOYSA-N 0 0 167.208 1.676 50 0 in-vitro ADAARN O[C@@H]1COc2ccccc21 25922179 351418326 /nfs/dbraw/zinc/41/83/26/351418326.db2.gz KCEBFJYAAKTMFQ-SSDOTTSWSA-N 0 0 136.150 1.112 50 0 ADAARN O=Cc1cnnn1-c1ccccc1 34402272 351439804 /nfs/dbraw/zinc/43/98/04/351439804.db2.gz FKFQSZNUUBKDNS-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN c1cc2c(cn1)CCO2 34579119 351443244 /nfs/dbraw/zinc/44/32/44/351443244.db2.gz IEOVDQSGJDUASC-UHFFFAOYSA-N 0 0 121.139 1.017 50 0 ADAARN CCOc1cncc(Cl)n1 19414218 351389608 /nfs/dbraw/zinc/38/96/08/351389608.db2.gz JPXGUVCWZHJCJL-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 in-vitro ADAARN C[C@@H]1CC[C@H](CO)C1 36437479 351456617 /nfs/dbraw/zinc/45/66/17/351456617.db2.gz PNZNVGRTAKUKGI-RQJHMYQMSA-N 0 0 114.188 1.415 50 0 ADAARN OCc1ccc2cc(CO)ccc2c1 36437090 351456629 /nfs/dbraw/zinc/45/66/29/351456629.db2.gz SSFGHKDDKYEERH-UHFFFAOYSA-N 0 0 188.226 1.824 50 0 in-vitro ADAARN CCOc1c(F)cc(N)cc1F 38040243 351478506 /nfs/dbraw/zinc/47/85/06/351478506.db2.gz QDBYWBVGALLLHU-UHFFFAOYSA-N 0 0 173.162 1.946 50 0 ADAARN C[C@@H](O)c1cnn(-c2ccccc2)c1 40258846 351505532 /nfs/dbraw/zinc/50/55/32/351505532.db2.gz WDRLPGXWBQXLPI-SECBINFHSA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN O=Cc1cnc(-c2ncccn2)s1 40996413 351513574 /nfs/dbraw/zinc/51/35/74/351513574.db2.gz IAAJIHOUAWEYPY-UHFFFAOYSA-N 0 0 191.215 1.413 50 0 in-vitro ADAARN OCc1csc(Cl)c1 82046879 351634106 /nfs/dbraw/zinc/63/41/06/351634106.db2.gz RJCDMSXITBOXRL-UHFFFAOYSA-N 0 0 148.614 1.894 50 0 in-vitro ADAARN O=Cc1ncc(Br)cn1 82046534 351634109 /nfs/dbraw/zinc/63/41/09/351634109.db2.gz DCUNSYBCDXVLGH-UHFFFAOYSA-N 0 0 186.996 1.052 50 0 ADAARN NCC(=O)c1ccc(F)cc1Cl 70602929 351603898 /nfs/dbraw/zinc/60/38/98/351603898.db2.gz PQIFWELADCHBGE-UHFFFAOYSA-N 0 0 187.601 1.621 50 0 ADAARN C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)C1=O 71786155 351614235 /nfs/dbraw/zinc/61/42/35/351614235.db2.gz GPLQSLHBTPFQHO-VGMNWLOBSA-N 0 0 196.246 1.365 50 0 ADAARN OCCc1ccc2cc(F)ccc2n1 84284799 351649813 /nfs/dbraw/zinc/64/98/13/351649813.db2.gz CWJGMWAWDVEDML-UHFFFAOYSA-N 0 0 191.205 1.909 50 0 ADAARN O=C([O-])C1CC([NH+]2CCCCC2)C1 259673211 351877589 /nfs/dbraw/zinc/87/75/89/351877589.db2.gz IROOJEVPIJQBHE-UHFFFAOYSA-N 0 0 183.251 1.336 50 0 ADAARN O[C@H]1C[C@@H](OCc2ccccc2)C1 100066907 351689187 /nfs/dbraw/zinc/68/91/87/351689187.db2.gz ZGSDRBWWICYJBU-XYPYZODXSA-N 0 0 178.231 1.727 50 0 ADAARN CN=c1scc(-c2ccco2)n1C 308273128 352047686 /nfs/dbraw/zinc/04/76/86/352047686.db2.gz TZHSFVYGBVIHPX-UHFFFAOYSA-N 0 0 194.259 1.877 50 0 ADAARN O=c1nc2ccc(Cl)cc2c[nH]1 2529773 229141175 /nfs/dbraw/zinc/14/11/75/229141175.db2.gz MMIZUUJBTRUHNH-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 ADAARN NC(=O)c1ccc(F)c(F)c1 156148 229141629 /nfs/dbraw/zinc/14/16/29/229141629.db2.gz CMWOHNIHUBDEAG-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN Clc1c2c(nc3ncnn13)CCC2 2523203 229141936 /nfs/dbraw/zinc/14/19/36/229141936.db2.gz ZAOHDQKVABHSOW-UHFFFAOYSA-N 0 0 194.625 1.266 50 0 in-vitro ADAARN Nc1ccc(Cl)cc1 403225 229142258 /nfs/dbraw/zinc/14/22/58/229142258.db2.gz QSNSCYSYFYORTR-UHFFFAOYSA-N 0 0 127.574 1.922 50 0 in-vitro ADAARN COc1ccc2[nH]cc(CCO)c2c1 403038 229142310 /nfs/dbraw/zinc/14/23/10/229142310.db2.gz QLWKTGDEPLRFAT-UHFFFAOYSA-N 0 0 191.230 1.711 50 0 endogenous,in-man ADAARN NC(=O)c1ccc(Cl)cc1N 20156103 229143164 /nfs/dbraw/zinc/14/31/64/229143164.db2.gz QNEJYHVIYJFNHC-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN Cc1ccccc1CC(=O)N(C)C 20117271 229143195 /nfs/dbraw/zinc/14/31/95/229143195.db2.gz MJMDTKYICYHSIA-UHFFFAOYSA-N 0 0 177.247 1.626 50 0 ADAARN Clc1nc(C2CC2)no1 51690987 229144182 /nfs/dbraw/zinc/14/41/82/229144182.db2.gz AKPDCLPMFJYLLY-UHFFFAOYSA-N 0 0 144.561 1.600 50 0 in-vitro ADAARN c1nc(-c2nc(C3CC3)cs2)n[nH]1 61844396 229147224 /nfs/dbraw/zinc/14/72/24/229147224.db2.gz KTENOWOHZUBECY-UHFFFAOYSA-N 0 0 192.247 1.806 50 0 ADAARN Cc1ccccc1NCCO 1577179 325595457 /nfs/dbraw/zinc/59/54/57/325595457.db2.gz DHZZPKMVVSTYLF-UHFFFAOYSA-N 0 0 151.209 1.399 50 0 ADAARN OCCCOCc1ccccc1F 68954538 325604809 /nfs/dbraw/zinc/60/48/09/325604809.db2.gz YEYSOEFOGRDVJM-UHFFFAOYSA-N 0 0 184.210 1.725 50 0 ADAARN CC[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])CC1 83436182 325608574 /nfs/dbraw/zinc/60/85/74/325608574.db2.gz WQBRLPRBNVHUGR-PSASIEDQSA-N 0 0 185.267 1.759 50 0 ADAARN COC(=O)c1nccc(OC)c1F 238362469 325632025 /nfs/dbraw/zinc/63/20/25/325632025.db2.gz ALUDYQLMYWACRN-UHFFFAOYSA-N 0 0 185.154 1.016 50 0 ADAARN C[C@H]1CC2(C)C[C@H](C)C1(CO)CO2 238685 325594979 /nfs/dbraw/zinc/59/49/79/325594979.db2.gz UMZWMUSNXDYWDC-SAAXCQNUSA-N 0 0 184.279 1.820 50 0 biogenic ADAARN CC(=O)C(C)(C)C 1587715 325595443 /nfs/dbraw/zinc/59/54/43/325595443.db2.gz PJGSXYOJTGTZAV-UHFFFAOYSA-N 0 0 100.161 1.622 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1CO 1585790 325595449 /nfs/dbraw/zinc/59/54/49/325595449.db2.gz RQJHQXMAFMCVHL-UHFFFAOYSA-N 0 0 165.192 1.137 50 0 in-vitro ADAARN CCCCCCO 1699882 325595885 /nfs/dbraw/zinc/59/58/85/325595885.db2.gz ZSIAUFGUXNUGDI-UHFFFAOYSA-N 0 0 102.177 1.559 50 0 endogenous,in-man ADAARN CC/C=C/C(=O)OC 2508321 325596087 /nfs/dbraw/zinc/59/60/87/325596087.db2.gz MBAHGFJTIVZLFB-SNAWJCMRSA-N 0 0 114.144 1.126 50 0 in-vitro ADAARN CCC(F)(F)CO 3880141 325596398 /nfs/dbraw/zinc/59/63/98/325596398.db2.gz UNOKOFMLFNVANI-UHFFFAOYSA-N 0 0 110.103 1.024 50 0 ADAARN CCOC(=O)Cc1cccc(O)c1 14502875 325597478 /nfs/dbraw/zinc/59/74/78/325597478.db2.gz NSQBADKMIYCCSC-UHFFFAOYSA-N 0 0 180.203 1.498 50 0 in-vitro ADAARN O=c1c(Cl)c[nH]c2[nH]ccc12 14401174 325597494 /nfs/dbraw/zinc/59/74/94/325597494.db2.gz FFIXDFLRBZWVDK-UHFFFAOYSA-N 0 0 168.583 1.510 50 0 in-vitro ADAARN CC/C=C\CC(=O)OCC 14438654 325597586 /nfs/dbraw/zinc/59/75/86/325597586.db2.gz VTSFIPHRNAESED-WAYWQWQTSA-N 0 0 142.198 1.906 50 0 endogenous,in-man ADAARN COC(=O)c1c(C)cccc1N 32170166 325598321 /nfs/dbraw/zinc/59/83/21/325598321.db2.gz HCLLOQLXKCCWLJ-UHFFFAOYSA-N 0 0 165.192 1.364 50 0 in-vitro ADAARN CC=C=CC(=O)OCC 32181853 325598370 /nfs/dbraw/zinc/59/83/70/325598370.db2.gz JGEKOPSQLCPNGA-UHFFFAOYSA-N 0 0 126.155 1.281 50 0 ADAARN COc1ccccc1C(C)(C)O 32191020 325598801 /nfs/dbraw/zinc/59/88/01/325598801.db2.gz YFCPNGWWGKAUHJ-UHFFFAOYSA-N 0 0 166.220 1.923 50 0 ADAARN Nc1nc2cc(Cl)ccc2c(=O)[nH]1 32233174 325598856 /nfs/dbraw/zinc/59/88/56/325598856.db2.gz AYQNXSWNEYAFSB-UHFFFAOYSA-N 0 0 195.609 1.159 50 0 ADAARN CN(C)c1ncc(Cl)cn1 32192762 325598878 /nfs/dbraw/zinc/59/88/78/325598878.db2.gz NAMGQSSLAIYNCN-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 ADAARN COC(=O)C[C@H](C)CC(C)=O 32302550 325598931 /nfs/dbraw/zinc/59/89/31/325598931.db2.gz QIZFMIXTHKTRJG-ZCFIWIBFSA-N 0 0 158.197 1.165 50 0 ADAARN CC(C)/C=C/CO 33839378 325598936 /nfs/dbraw/zinc/59/89/36/325598936.db2.gz BRYMKDNCWBMHIF-ONEGZZNKSA-N 0 0 100.161 1.191 50 0 ADAARN CCOC(=O)C(CC)(CC)NC 37458715 325600204 /nfs/dbraw/zinc/60/02/04/325600204.db2.gz PDMPDNNZACEKAI-UHFFFAOYSA-N 0 0 173.256 1.328 50 0 biogenic ADAARN CCOC(=O)[C@@]1(C(C)C)CCCC1=O 38271565 325600580 /nfs/dbraw/zinc/60/05/80/325600580.db2.gz VOGVBDCJXCWZPP-LLVKDONJSA-N 0 0 198.262 1.945 50 0 ADAARN CC(=O)OC[C@@H](C)C[C@@H](C)CO 38789014 325600592 /nfs/dbraw/zinc/60/05/92/325600592.db2.gz PPWUGJRYPLAOPM-SFYZADRCSA-N 0 0 174.240 1.204 50 0 ADAARN COC(=O)c1cc(N)c(F)cc1OC 38523798 325600644 /nfs/dbraw/zinc/60/06/44/325600644.db2.gz CUSKEOYJJXBWGW-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN CCCCC1=NCCO1 38888339 325600906 /nfs/dbraw/zinc/60/09/06/325600906.db2.gz VERUITIRUQLVOC-UHFFFAOYSA-N 0 0 127.187 1.605 50 0 ADAARN C[C@@H]([C@@H](O)c1ccccc1)N(C)C=O 38891133 325601067 /nfs/dbraw/zinc/60/10/67/325601067.db2.gz RPFBXDFMFZGQFB-GXSJLCMTSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN CN1Cc2cccc(N)c2NC1=O 39168486 325601362 /nfs/dbraw/zinc/60/13/62/325601362.db2.gz UMVNQXGZJREZSH-UHFFFAOYSA-N 0 0 177.207 1.246 50 0 ADAARN COC1=NCCCCCC1 39193120 325601468 /nfs/dbraw/zinc/60/14/68/325601468.db2.gz CMDBTEDONMQAII-UHFFFAOYSA-N 0 0 141.214 1.995 50 0 in-vitro ADAARN COC(=O)C[C@@H](C)CC(C)=O 39419392 325601563 /nfs/dbraw/zinc/60/15/63/325601563.db2.gz QIZFMIXTHKTRJG-LURJTMIESA-N 0 0 158.197 1.165 50 0 ADAARN CCOC(=O)C[C@H]1CC[C@H](C)C1=O 43214827 325602427 /nfs/dbraw/zinc/60/24/27/325602427.db2.gz ZSLFZZGDVRCOKL-JGVFFNPUSA-N 0 0 184.235 1.555 50 0 ADAARN CCOC(=O)C[C@H]1CC[C@@H](C)C1=O 43214829 325602587 /nfs/dbraw/zinc/60/25/87/325602587.db2.gz ZSLFZZGDVRCOKL-HTQZYQBOSA-N 0 0 184.235 1.555 50 0 ADAARN CCCCOn1ccccc1=O 43214893 325602626 /nfs/dbraw/zinc/60/26/26/325602626.db2.gz NXEJRHNLVXSGGF-UHFFFAOYSA-N 0 0 167.208 1.077 50 0 ADAARN COC(=O)[C@H](C)C[C@H]1CC[C@@H](C)C1=O 44143800 325602632 /nfs/dbraw/zinc/60/26/32/325602632.db2.gz QTUCPEGKNZGRAP-IWSPIJDZSA-N 0 0 198.262 1.801 50 0 ADAARN COC(=O)CC[C@@H]1CC[C@H](C)C1=O 43762414 325602727 /nfs/dbraw/zinc/60/27/27/325602727.db2.gz AUYXJAJXZNZKBN-YUMQZZPRSA-N 0 0 184.235 1.555 50 0 ADAARN Cc1ccc2cccc3c(=O)c(=O)c1c23 43214811 325602729 /nfs/dbraw/zinc/60/27/29/325602729.db2.gz GPZUPYDQUBEOQA-UHFFFAOYSA-N 0 0 196.205 1.897 50 0 ADAARN COC(=O)c1c(F)cnc2[nH]ccc12 44712707 325602739 /nfs/dbraw/zinc/60/27/39/325602739.db2.gz LLGKEFTUEUHOPV-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN CC(=O)O[C@@H](C)CC/C=C(\C)CO 43762848 325602744 /nfs/dbraw/zinc/60/27/44/325602744.db2.gz PDZZWOWAQQCDOT-QRJSTWQJSA-N 0 0 186.251 1.657 50 0 ADAARN CCOC(=O)C[C@@H]1CC[C@@H](C)C1=O 43214828 325602765 /nfs/dbraw/zinc/60/27/65/325602765.db2.gz ZSLFZZGDVRCOKL-SFYZADRCSA-N 0 0 184.235 1.555 50 0 ADAARN O[C@H](c1ccccc1)c1cncnc1 52886794 325603232 /nfs/dbraw/zinc/60/32/32/325603232.db2.gz MSABLPGMOIPFFY-LLVKDONJSA-N 0 0 186.214 1.558 50 0 ADAARN COc1ccnc([C@H](C)O)c1 59306575 325603684 /nfs/dbraw/zinc/60/36/84/325603684.db2.gz OVCBUNMKJZUZSX-LURJTMIESA-N 0 0 153.181 1.144 50 0 ADAARN Clc1nc2c(s1)COCC2 61714248 325604453 /nfs/dbraw/zinc/60/44/53/325604453.db2.gz BTSMTJZXDAFYOI-UHFFFAOYSA-N 0 0 175.640 1.869 50 0 in-vitro ADAARN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C1CCCC1 68949552 325604821 /nfs/dbraw/zinc/60/48/21/325604821.db2.gz MYNDDPCAJXVHHT-DTWKUNHWSA-N 0 0 183.251 1.097 50 0 ADAARN CC(=O)c1ncnc(Cl)c1Cl 67172958 325604993 /nfs/dbraw/zinc/60/49/93/325604993.db2.gz SIAIQVOREKPFAV-UHFFFAOYSA-N 0 0 191.017 1.986 50 0 ADAARN COC[C@@H](C)Oc1ccc(C=O)cc1 69902237 325605201 /nfs/dbraw/zinc/60/52/01/325605201.db2.gz HUUDLFUCYVENAB-SECBINFHSA-N 0 0 194.230 1.913 50 0 ADAARN CONCc1ccc(C)o1 75067526 325606045 /nfs/dbraw/zinc/60/60/45/325606045.db2.gz SXKCOMWMJSUKDF-UHFFFAOYSA-N 0 0 141.170 1.239 50 0 in-vitro ADAARN O=C(CF)c1cccc(F)c1 82229546 325607079 /nfs/dbraw/zinc/60/70/79/325607079.db2.gz LJHPTBGNCUCBQT-UHFFFAOYSA-N 0 0 156.131 1.978 50 0 ADAARN CC[P@](=O)([O-])C1=CC[NH2+]CC1 81194092 325607388 /nfs/dbraw/zinc/60/73/88/325607388.db2.gz KTTJMNOAUJGVCC-UHFFFAOYSA-N 0 0 175.168 1.154 50 0 ADAARN Cc1c[nH]c(=S)n1C 82707756 325608210 /nfs/dbraw/zinc/60/82/10/325608210.db2.gz BRMQTCBBEXSFEO-UHFFFAOYSA-N 0 0 128.200 1.391 50 0 ADAARN CC[C@@H]1CCC[C@@]([NH3+])(C(=O)[O-])CC1 83436184 325608559 /nfs/dbraw/zinc/60/85/59/325608559.db2.gz WQBRLPRBNVHUGR-SCZZXKLOSA-N 0 0 185.267 1.759 50 0 ADAARN Cc1cc(C[C@H]2CCCC2=O)n(C)n1 84245524 325609059 /nfs/dbraw/zinc/60/90/59/325609059.db2.gz JQCPGQVJZMXZRB-SECBINFHSA-N 0 0 192.262 1.640 50 0 ADAARN CN1Cc2c(N)cccc2NC1=O 84325008 325609462 /nfs/dbraw/zinc/60/94/62/325609462.db2.gz AMHFALOVYOBNSZ-UHFFFAOYSA-N 0 0 177.207 1.246 50 0 ADAARN NCC(=O)c1cccc(F)c1Cl 84450834 325610198 /nfs/dbraw/zinc/61/01/98/325610198.db2.gz ADBBXCDFGNLABB-UHFFFAOYSA-N 0 0 187.601 1.621 50 0 ADAARN CC1CCC([C@H](C[NH3+])CC(=O)[O-])CC1 85114174 325610205 /nfs/dbraw/zinc/61/02/05/325610205.db2.gz WPWJEYDSOZNVDG-RTBKNWGFSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@H]1NC(=O)C[C@@H]1c1ccco1 85135519 325610251 /nfs/dbraw/zinc/61/02/51/325610251.db2.gz GKTYXTCYDJXAAS-RQJHMYQMSA-N 0 0 165.192 1.272 50 0 in-vitro ADAARN C[C@@H]1NC(=O)C[C@@H]1c1ccco1 85135521 325610255 /nfs/dbraw/zinc/61/02/55/325610255.db2.gz GKTYXTCYDJXAAS-BQBZGAKWSA-N 0 0 165.192 1.272 50 0 in-vitro ADAARN CONC[C@@H]1COc2ccccc21 86106753 325610885 /nfs/dbraw/zinc/61/08/85/325610885.db2.gz GLHTZVRYKVSLEF-MRVPVSSYSA-N 0 0 179.219 1.314 50 0 ADAARN Nc1nc(CC2CC2)ns1 87580491 325611790 /nfs/dbraw/zinc/61/17/90/325611790.db2.gz RSFRCXUEYUAELP-UHFFFAOYSA-N 0 0 155.226 1.073 50 0 ADAARN CC1(c2nsc(N)n2)CC1 87548725 325611814 /nfs/dbraw/zinc/61/18/14/325611814.db2.gz ZMPWQXKIRICLMI-UHFFFAOYSA-N 0 0 155.226 1.172 50 0 ADAARN Clc1cccc2ncnn12 96029216 325612906 /nfs/dbraw/zinc/61/29/06/325612906.db2.gz VTRUSOWTYJYYIJ-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 ADAARN O=C1N[C@H]2[C@H]3C[C@H]3CCC=C[C@@H]12 95908257 325613023 /nfs/dbraw/zinc/61/30/23/325613023.db2.gz PGULKXCUSMIPFI-LURQLKTLSA-N 0 0 163.220 1.087 50 0 ADAARN CC(C)[C@H]1CCCNC1=O 104610996 325617732 /nfs/dbraw/zinc/61/77/32/325617732.db2.gz ZSOCASZOXLDLFC-SSDOTTSWSA-N 0 0 141.214 1.169 50 0 ADAARN CC(C)[C@@H]1CCCNC1=O 104610990 325617855 /nfs/dbraw/zinc/61/78/55/325617855.db2.gz ZSOCASZOXLDLFC-ZETCQYMHSA-N 0 0 141.214 1.169 50 0 ADAARN O=S1(=O)CCCNc2ccccc21 107140469 325619212 /nfs/dbraw/zinc/61/92/12/325619212.db2.gz QAWBVAQXGNMILL-UHFFFAOYSA-N 0 0 197.259 1.276 50 0 ADAARN COc1ccnc(C(=O)C(C)C)c1 107338486 325620116 /nfs/dbraw/zinc/62/01/16/325620116.db2.gz MJPAVRFKLZDINI-UHFFFAOYSA-N 0 0 179.219 1.929 50 0 ADAARN CCc1cocn1 114390715 325621466 /nfs/dbraw/zinc/62/14/66/325621466.db2.gz GQPBBURQQRLAKF-UHFFFAOYSA-N 0 0 97.117 1.237 50 0 ADAARN C[C@H](O)c1cc(Cl)ccn1 117996463 325621754 /nfs/dbraw/zinc/62/17/54/325621754.db2.gz SHGCCYFIQMOVEM-YFKPBYRVSA-N 0 0 157.600 1.788 50 0 ADAARN C[C@@H](O)c1cc(Cl)ccn1 117996462 325621831 /nfs/dbraw/zinc/62/18/31/325621831.db2.gz SHGCCYFIQMOVEM-RXMQYKEDSA-N 0 0 157.600 1.788 50 0 ADAARN COC1(OC)CCCCC1=O 137272895 325623533 /nfs/dbraw/zinc/62/35/33/325623533.db2.gz XTIUZBZHFHGRIV-UHFFFAOYSA-N 0 0 158.197 1.119 50 0 ADAARN C[C@H]1CCC(=O)[C@H](F)C1 142788708 325623731 /nfs/dbraw/zinc/62/37/31/325623731.db2.gz DUXQRPBDEOGHFQ-NTSWFWBYSA-N 0 0 130.162 1.714 50 0 ADAARN C[C@@H]1CCC(=O)[C@H](F)C1 142788519 325623733 /nfs/dbraw/zinc/62/37/33/325623733.db2.gz DUXQRPBDEOGHFQ-PHDIDXHHSA-N 0 0 130.162 1.714 50 0 ADAARN C[C@@H]1CCC(=O)[C@@H](F)C1 142788911 325623778 /nfs/dbraw/zinc/62/37/78/325623778.db2.gz DUXQRPBDEOGHFQ-RITPCOANSA-N 0 0 130.162 1.714 50 0 ADAARN CN1N=Cc2ccccc2CC1=O 144406220 325624073 /nfs/dbraw/zinc/62/40/73/325624073.db2.gz FTLQNFDLQJSQKY-UHFFFAOYSA-N 0 0 174.203 1.035 50 0 in-vitro ADAARN CS(=O)(=O)c1ccnc(Cl)c1 146972424 325624315 /nfs/dbraw/zinc/62/43/15/325624315.db2.gz USPURJZIFMFHCR-UHFFFAOYSA-N 0 0 191.639 1.139 50 0 ADAARN O=c1nc2ccc(F)cc2c[nH]1 148853344 325624397 /nfs/dbraw/zinc/62/43/97/325624397.db2.gz HPYRGTHYPJKOJX-UHFFFAOYSA-N 0 0 164.139 1.475 50 0 ADAARN Clc1ccc(-c2cn[nH]c2)nn1 146010613 325624502 /nfs/dbraw/zinc/62/45/02/325624502.db2.gz QMWYXCNBZRQEFI-UHFFFAOYSA-N 0 0 180.598 1.520 50 0 in-vitro ADAARN O=c1[nH]ncc2cc(F)ccc12 146735708 325624514 /nfs/dbraw/zinc/62/45/14/325624514.db2.gz OHOASKMOTVHBHO-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 ADAARN Cn1cc(-c2ccc(O)cn2)cn1 156617664 325624968 /nfs/dbraw/zinc/62/49/68/325624968.db2.gz AQOUVIPOPNTKQF-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 in-vitro ADAARN COC(=O)c1nnc(C(C)(C)C)o1 159291039 325625212 /nfs/dbraw/zinc/62/52/12/325625212.db2.gz DTQGRCCICURYSO-UHFFFAOYSA-N 0 0 184.195 1.154 50 0 ADAARN O=C1CCN1c1ccc(O)cc1 168507866 325626032 /nfs/dbraw/zinc/62/60/32/325626032.db2.gz ZFPKIQYKTUWFAQ-UHFFFAOYSA-N 0 0 163.176 1.129 50 0 ADAARN C[Si](C)(C)[C@H]1C[C@H]1CO 169829411 325626455 /nfs/dbraw/zinc/62/64/55/325626455.db2.gz FKCOVGABXBBJBY-BQBZGAKWSA-N 0 0 144.290 1.707 50 0 ADAARN C[Si](C)(C)[C@H]1C[C@@H]1CO 169829406 325626464 /nfs/dbraw/zinc/62/64/64/325626464.db2.gz FKCOVGABXBBJBY-RQJHMYQMSA-N 0 0 144.290 1.707 50 0 ADAARN C[Si](C)(C)C1(C(N)=O)CCC1 169829283 325626477 /nfs/dbraw/zinc/62/64/77/325626477.db2.gz PIOWEEQCYSAMNV-UHFFFAOYSA-N 0 0 171.316 1.734 50 0 ADAARN Clc1cccn2ncnc12 211918170 325627347 /nfs/dbraw/zinc/62/73/47/325627347.db2.gz VPZDZRCHFRUJSR-UHFFFAOYSA-N 0 0 153.572 1.383 50 0 in-vitro ADAARN COC(=O)[C@@H]1Cc2c(C)cccc2N1 211869040 325627352 /nfs/dbraw/zinc/62/73/52/325627352.db2.gz JGXXKBMQVGKEEG-JTQLQIEISA-N 0 0 191.230 1.505 50 0 in-vitro ADAARN CCOC(=O)c1nc(C(C)C)co1 221285695 325628912 /nfs/dbraw/zinc/62/89/12/325628912.db2.gz RBXILKMGCZVCRQ-UHFFFAOYSA-N 0 0 183.207 1.975 50 0 in-vitro ADAARN O=C1C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230115994 325630909 /nfs/dbraw/zinc/63/09/09/325630909.db2.gz SKHIOVIFOWQDMT-CHIQAWFVSA-N 0 0 146.189 1.564 50 0 ADAARN C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230118857 325630934 /nfs/dbraw/zinc/63/09/34/325630934.db2.gz DCTAOWVAPKXFEG-YXZBHFDYSA-N 0 0 174.243 1.912 50 0 ADAARN O=c1[nH]nc(Cl)cc1C1CC1 236045627 325631058 /nfs/dbraw/zinc/63/10/58/325631058.db2.gz NHEFFWSMUMCTEM-UHFFFAOYSA-N 0 0 170.599 1.301 50 0 ADAARN COC(=O)c1cc(O)cnc1Cl 238373458 325631817 /nfs/dbraw/zinc/63/18/17/325631817.db2.gz ZBTMUCZLAPHKSS-UHFFFAOYSA-N 0 0 187.582 1.227 50 0 in-vitro ADAARN COC(=O)c1cc2c(ccn2C)[nH]1 238394604 325632205 /nfs/dbraw/zinc/63/22/05/325632205.db2.gz XQCPLESDFXIODP-UHFFFAOYSA-N 0 0 178.191 1.293 50 0 ADAARN Cc1cc2c(cc1N)sc(=O)n2C 238515594 325632380 /nfs/dbraw/zinc/63/23/80/325632380.db2.gz NMQFHEJNXHMIEQ-UHFFFAOYSA-N 0 0 194.259 1.491 50 0 ADAARN OC[C@@H]1C[C@@H]2C[C@@H]2C1 238680408 325632792 /nfs/dbraw/zinc/63/27/92/325632792.db2.gz UPIIUAPEQOCMGL-POBXSPIYSA-N 0 0 112.172 1.025 50 0 ADAARN OC[C@@H]1[C@H]2CCC[C@H]21 238665487 325632796 /nfs/dbraw/zinc/63/27/96/325632796.db2.gz WYAHVDWWLAYJOA-ZMONIFLSSA-N 0 0 112.172 1.025 50 0 ADAARN OCC[C@@]1(O)CCOc2ccccc21 238667665 325632875 /nfs/dbraw/zinc/63/28/75/325632875.db2.gz IDYZLGXYMCXTFS-LLVKDONJSA-N 0 0 194.230 1.039 50 0 in-vitro ADAARN O[C@H]1COC2(CCCC2)C1 238662778 325633004 /nfs/dbraw/zinc/63/30/04/325633004.db2.gz IJYLVXISVKDBSA-SSDOTTSWSA-N 0 0 142.198 1.080 50 0 in-vitro ADAARN Nc1ccccc1[C@@H]1CCC(=O)N1 238647269 325633008 /nfs/dbraw/zinc/63/30/08/325633008.db2.gz ZRRVAXUTFPSOTD-VIFPVBQESA-N 0 0 176.219 1.220 50 0 ADAARN Nc1ccccc1[C@H]1CCC(=O)N1 238648581 325633047 /nfs/dbraw/zinc/63/30/47/325633047.db2.gz ZRRVAXUTFPSOTD-SECBINFHSA-N 0 0 176.219 1.220 50 0 ADAARN OCc1cc(O)cc(C(F)(F)F)c1 238723900 325633317 /nfs/dbraw/zinc/63/33/17/325633317.db2.gz AAJMJSWOTMKIDJ-UHFFFAOYSA-N 0 0 192.136 1.903 50 0 in-vitro ADAARN OC[C@@]12C[C@H]3C[C@@H](C1)[C@@H](O)[C@H](C3)C2 238809668 325633421 /nfs/dbraw/zinc/63/34/21/325633421.db2.gz ZADKVFUSYUBUOM-OYJPKYFCSA-N 0 0 182.263 1.166 50 0 ADAARN O[C@H]1C=C[C@@H]2C[C@@H]2[C@H]2C[C@H]12 247750075 325634180 /nfs/dbraw/zinc/63/41/80/325634180.db2.gz TVFFAGPEAJNUND-DMAGGPPCSA-N 0 0 136.194 1.189 50 0 ADAARN O[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12 247703156 325634224 /nfs/dbraw/zinc/63/42/24/325634224.db2.gz BECGEIYXMOEHAM-JQVZKDFCSA-N 0 0 150.221 1.269 50 0 ADAARN NC(=O)c1ccc2c(c1)[C@@H]1C[C@@H]3[C@H]2[C@@H]31 247710138 325634228 /nfs/dbraw/zinc/63/42/28/325634228.db2.gz IPOLIFSEIXTGBB-ZRUFSTJUSA-N 0 0 185.226 1.616 50 0 ADAARN C[C@]1(O)C[C@@H]2C=CC=C[C@@H]3[C@H]2[C@@H]31 247990031 325634373 /nfs/dbraw/zinc/63/43/73/325634373.db2.gz AJGYVRXFOJUVIG-HWUMTFDVSA-N 0 0 162.232 1.746 50 0 ADAARN COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 254501965 325636738 /nfs/dbraw/zinc/63/67/38/325636738.db2.gz SZSHRSFTBWQNMV-PKIKSRDPSA-N 0 0 188.226 1.704 50 0 ADAARN COC(=O)N1[C@H]2[C@H](C)C=C[C@@H](C)[C@H]21 254507371 325636802 /nfs/dbraw/zinc/63/68/02/325636802.db2.gz NFPXPVFVDZYKEQ-MUSVHDJZSA-N 0 0 181.235 1.648 50 0 ADAARN CO[C@@H](CO)C1CCCC1 258460259 325637800 /nfs/dbraw/zinc/63/78/00/325637800.db2.gz GXZCXEDTELVBAG-QMMMGPOBSA-N 0 0 144.214 1.184 50 0 ADAARN CO[C@H](CO)C1CCCCC1 258512647 325637939 /nfs/dbraw/zinc/63/79/39/325637939.db2.gz LNALEAXSEZHKAD-SECBINFHSA-N 0 0 158.241 1.574 50 0 ADAARN CCOC(=O)[C@H]1NCCc2occc21 259861269 325638199 /nfs/dbraw/zinc/63/81/99/325638199.db2.gz SGGMHYHMJWTUHJ-VIFPVBQESA-N 0 0 195.218 1.030 50 0 ADAARN CCn1cc2c(=O)cccc-2o1 334138456 325641858 /nfs/dbraw/zinc/64/18/58/325641858.db2.gz FMVSUSOJOIODPX-UHFFFAOYSA-N 0 0 163.176 1.566 50 0 ADAARN C[C@H]1C(=O)Nc2nccc(Cl)c21 498050804 325643358 /nfs/dbraw/zinc/64/33/58/325643358.db2.gz CEYIBCMTNLIYPN-SCSAIBSYSA-N 0 0 182.610 1.791 50 0 in-vitro ADAARN Cc1c2cccc(CO)c2nn1C 498050812 325643522 /nfs/dbraw/zinc/64/35/22/325643522.db2.gz UWIPNBHIBVCAHD-UHFFFAOYSA-N 0 0 176.219 1.374 50 0 ADAARN O=c1nc2cc(Cl)c(F)cc2c[nH]1 498049315 325643531 /nfs/dbraw/zinc/64/35/31/325643531.db2.gz MFWKTIFWAPWEFW-UHFFFAOYSA-N 0 0 198.584 1.716 50 0 ADAARN Fc1ccnc2c1CCO2 498050787 325643570 /nfs/dbraw/zinc/64/35/70/325643570.db2.gz AYMHANYEECMLSM-UHFFFAOYSA-N 0 0 139.129 1.156 50 0 ADAARN C[C@@H]1C(=O)Nc2nccc(Cl)c21 498050801 325643586 /nfs/dbraw/zinc/64/35/86/325643586.db2.gz CEYIBCMTNLIYPN-BYPYZUCNSA-N 0 0 182.610 1.791 50 0 in-vitro ADAARN Nc1cnc2cc(Cl)cnc2c1 498047711 325643616 /nfs/dbraw/zinc/64/36/16/325643616.db2.gz NBBJOBJJXADIQW-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN CC1(C)Cc2ccc(N)cc2C(=O)N1 521396109 325644988 /nfs/dbraw/zinc/64/49/88/325644988.db2.gz YJLWGOLFKVAHFU-UHFFFAOYSA-N 0 0 190.246 1.333 50 0 ADAARN CN(C)c1ccc([S@](C)(=N)=O)cc1 536948620 325667105 /nfs/dbraw/zinc/66/71/05/325667105.db2.gz QNLKOBPMWNOTLE-CYBMUJFWSA-N 0 0 198.291 1.788 50 0 in-vitro ADAARN C1C[C@@H]2C[C@H]2CC[C@H]2O[C@@H]12 536949676 325667357 /nfs/dbraw/zinc/66/73/57/325667357.db2.gz JXZWFEFBDGBUGO-BGZDPUMWSA-N 0 0 138.210 1.964 50 0 ADAARN CC(C)c1nc2[nH]ccc2c(=O)[nH]1 536950348 325667922 /nfs/dbraw/zinc/66/79/22/325667922.db2.gz HBSZMCLICNLEIP-UHFFFAOYSA-N 0 0 177.207 1.787 50 0 in-vitro ADAARN C[C@@H]1C[C@@H](C)C(=O)[C@H](F)C1 536952435 325668572 /nfs/dbraw/zinc/66/85/72/325668572.db2.gz CCGMKEVAJMELJF-FSDSQADBSA-N 0 0 144.189 1.960 50 0 ADAARN COc1ccc2c(ccn2C)n1 536952795 325668809 /nfs/dbraw/zinc/66/88/09/325668809.db2.gz GSHLVCGFNREYQV-UHFFFAOYSA-N 0 0 162.192 1.582 50 0 ADAARN COc1ccnc(C(=O)C2CC2)c1 536953697 325669682 /nfs/dbraw/zinc/66/96/82/325669682.db2.gz LHQJPRQDVRJWTN-UHFFFAOYSA-N 0 0 177.203 1.683 50 0 ADAARN C[C@@H]1CC[C@@H](C)[C@H](F)C1=O 536954547 325670487 /nfs/dbraw/zinc/67/04/87/325670487.db2.gz MIZUIBGPNDRZIO-QYNIQEEDSA-N 0 0 144.189 1.960 50 0 ADAARN O=C1CCC(F)(F)C[C@H]1F 536955224 325670687 /nfs/dbraw/zinc/67/06/87/325670687.db2.gz OJBFFBILNCCTEQ-SCSAIBSYSA-N 0 0 152.115 1.713 50 0 ADAARN CC(C)S(=N)(=O)C(C)C 536958238 325672306 /nfs/dbraw/zinc/67/23/06/325672306.db2.gz MVVBLMGVDCAKHH-UHFFFAOYSA-N 0 0 149.259 1.850 50 0 ADAARN C[C@@]1(CO)CNc2ccccc2O1 536958250 325672476 /nfs/dbraw/zinc/67/24/76/325672476.db2.gz XWWGNSDZLQIBQZ-JTQLQIEISA-N 0 0 179.219 1.242 50 0 in-vitro ADAARN C[S@](=N)(=O)C1CCCC1 536958688 325672755 /nfs/dbraw/zinc/67/27/55/325672755.db2.gz SDVNYRDRAZCLCC-VIFPVBQESA-N 0 0 147.243 1.606 50 0 ADAARN CCn1ncc(C)cc1=S 536958715 325672760 /nfs/dbraw/zinc/67/27/60/325672760.db2.gz UFCWQWVQKUDHDW-UHFFFAOYSA-N 0 0 154.238 1.941 50 0 ADAARN CC[S@](=N)(=O)C(C)C 536959058 325672986 /nfs/dbraw/zinc/67/29/86/325672986.db2.gz WOPSMXKFEWHMCM-QMMMGPOBSA-N 0 0 135.232 1.461 50 0 ADAARN OC[C@@H]1CC2(CCCC2)CO1 536959094 325673017 /nfs/dbraw/zinc/67/30/17/325673017.db2.gz XDXPWCOLRNYNOS-QMMMGPOBSA-N 0 0 156.225 1.328 50 0 ADAARN CCO/C=C(\CC)C(=O)OC 536959758 325673324 /nfs/dbraw/zinc/67/33/24/325673324.db2.gz SXFBUTJSMNKGRM-VOTSOKGWSA-N 0 0 158.197 1.490 50 0 ADAARN Cc1cc(O)c(C)cc1N 388170 342935521 /nfs/dbraw/zinc/93/55/21/342935521.db2.gz JSWVCUXQICMATE-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 in-vitro ADAARN CC(=O)Nc1cccc(F)c1 389744 342935943 /nfs/dbraw/zinc/93/59/43/342935943.db2.gz AQLLDCFUQXGLHM-UHFFFAOYSA-N 0 0 153.156 1.784 50 0 ADAARN C[C@H](O)COc1ccccc1 391849 342936838 /nfs/dbraw/zinc/93/68/38/342936838.db2.gz IBLKWZIFZMJLFL-QMMMGPOBSA-N 0 0 152.193 1.446 50 0 ADAARN CC1=CO[C@@](C)(CO)CC1 393883 342937141 /nfs/dbraw/zinc/93/71/41/342937141.db2.gz HNVJQYHJDJMALK-MRVPVSSYSA-N 0 0 142.198 1.452 50 0 ADAARN CCc1nccnc1CC 409293 342939127 /nfs/dbraw/zinc/93/91/27/342939127.db2.gz GZXXANJCCWGCSV-UHFFFAOYSA-N 0 0 136.198 1.601 50 0 endogenous,in-man ADAARN Cc1cc(Cl)cc(N)c1N 1433101 342945233 /nfs/dbraw/zinc/94/52/33/342945233.db2.gz JCNVBPMFGXBWOI-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 in-vitro ADAARN Cc1nccc(Cl)n1 1644965 342954243 /nfs/dbraw/zinc/95/42/43/342954243.db2.gz WDTVJRYCMIZPMX-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1nc(Cl)ncc1N 1764830 342964415 /nfs/dbraw/zinc/96/44/15/342964415.db2.gz RZAKVHVZRSQZEQ-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1cccc(C)c1CCO 2012365 342966458 /nfs/dbraw/zinc/96/64/58/342966458.db2.gz UQTWNZAKBJDDAY-UHFFFAOYSA-N 0 0 150.221 1.838 50 0 ADAARN CCC(=O)Nc1ccc(O)cc1 1888 342923788 /nfs/dbraw/zinc/92/37/88/342923788.db2.gz SSMYTAQHMUHRSK-UHFFFAOYSA-N 0 0 165.192 1.741 50 0 in-man ADAARN CC(C)Sc1nnc(N)s1 17831 342924206 /nfs/dbraw/zinc/92/42/06/342924206.db2.gz QCMMKDSALYWVRF-UHFFFAOYSA-N 0 0 175.282 1.621 50 0 in-vitro ADAARN CCCC(=O)Nc1nnc(CC)s1 66632 342925379 /nfs/dbraw/zinc/92/53/79/342925379.db2.gz VIISPAWFRZNPDI-UHFFFAOYSA-N 0 0 199.279 1.839 50 0 ADAARN CC(C)c1nnc(N)s1 59747 342925523 /nfs/dbraw/zinc/92/55/23/342925523.db2.gz IGBPZWZBEPBBTR-UHFFFAOYSA-N 0 0 143.215 1.244 50 0 in-vitro ADAARN OC1(c2ccccc2)CCOCC1 111379 342926814 /nfs/dbraw/zinc/92/68/14/342926814.db2.gz SFZFKBASNCZZMV-UHFFFAOYSA-N 0 0 178.231 1.685 50 0 in-vitro ADAARN CC(=O)Nc1cccc(O)c1 1691 342923550 /nfs/dbraw/zinc/92/35/50/342923550.db2.gz QLNWXBAGRTUKKI-UHFFFAOYSA-N 0 0 151.165 1.351 50 0 biogenic,world ADAARN CCC(=O)c1c(O)cc(O)cc1O 1454 342923555 /nfs/dbraw/zinc/92/35/55/342923555.db2.gz PTHLEKANMPKYDB-UHFFFAOYSA-N 0 0 182.175 1.396 50 0 world ADAARN Cc1nc(C)c(C)o1 3184 342923560 /nfs/dbraw/zinc/92/35/60/342923560.db2.gz ZRLDBDZSLLGDOX-UHFFFAOYSA-N 0 0 111.144 1.600 50 0 endogenous,in-man ADAARN CC[C@H](C(N)=O)[C@H](C)CC 825 342923570 /nfs/dbraw/zinc/92/35/70/342923570.db2.gz QRCJOCOSPZMDJY-RQJHMYQMSA-N 0 0 143.230 1.544 50 0 investigational ADAARN Cc1ccccc1/C=C/C(N)=O 5707 342923597 /nfs/dbraw/zinc/92/35/97/342923597.db2.gz GLJWZMYXVRYLPB-VOTSOKGWSA-N 0 0 161.204 1.494 50 0 in-vitro ADAARN O=Cc1cccc(C=O)c1 5774 342923603 /nfs/dbraw/zinc/92/36/03/342923603.db2.gz IZALUMVGBVKPJD-UHFFFAOYSA-N 0 0 134.134 1.312 50 0 biogenic ADAARN CN1C(=O)CC[C@@H]1c1cccnc1 1217 342923604 /nfs/dbraw/zinc/92/36/04/342923604.db2.gz UIKROCXWUNQSPJ-SECBINFHSA-N 0 0 176.219 1.375 50 0 endogenous,world ADAARN Cc1cnc(C)cn1 3182 342923641 /nfs/dbraw/zinc/92/36/41/342923641.db2.gz LCZUOKDVTBMCMX-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 endogenous,in-man ADAARN CC1OC(C)OC(C)O1 1886 342923649 /nfs/dbraw/zinc/92/36/49/342923649.db2.gz SQYNKIJPMDEDEG-UHFFFAOYSA-N 0 0 132.159 1.088 50 0 endogenous,world ADAARN CC(C)Nc1ncccn1 1585 342923665 /nfs/dbraw/zinc/92/36/65/342923665.db2.gz FTCYIGBVOHNHCD-UHFFFAOYSA-N 0 0 137.186 1.297 50 0 world ADAARN CCC(=O)c1ccc(O)cc1 1890 342923699 /nfs/dbraw/zinc/92/36/99/342923699.db2.gz RARSHUDCJQSEFJ-UHFFFAOYSA-N 0 0 150.177 1.985 50 0 biogenic,world ADAARN Cc1nccn1Cc1ccccn1 5710 342923703 /nfs/dbraw/zinc/92/37/03/342923703.db2.gz CTUICISGLKIJLG-UHFFFAOYSA-N 0 0 173.219 1.635 50 0 investigational ADAARN [NH3+]CC1(CC(=O)[O-])CCCCC1 4949 342923707 /nfs/dbraw/zinc/92/37/07/342923707.db2.gz UGJMXCAKCUNAIE-UHFFFAOYSA-N 0 0 171.240 1.370 50 0 fda ADAARN Cc1nccnc1C 3183 342923716 /nfs/dbraw/zinc/92/37/16/342923716.db2.gz OXQOBQJCDNLAPO-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 endogenous,in-man ADAARN CC1(O)CCC(C(C)(C)O)CC1 2137 342923718 /nfs/dbraw/zinc/92/37/18/342923718.db2.gz RBNWAMSGVWEHFP-UHFFFAOYSA-N 0 0 172.268 1.699 50 0 endogenous,world ADAARN Oc1cccc(O)c1 2028 342923743 /nfs/dbraw/zinc/92/37/43/342923743.db2.gz GHMLBKRAJCXXBS-UHFFFAOYSA-N 0 0 110.112 1.098 50 0 endogenous,fda ADAARN Cc1nc(C)c(C)nc1C 4042 342923792 /nfs/dbraw/zinc/92/37/92/342923792.db2.gz FINHMKGKINIASC-UHFFFAOYSA-N 0 0 136.198 1.710 50 0 endogenous,in-man ADAARN CCc1c(O)c(=O)ccn1CC 1220 342923826 /nfs/dbraw/zinc/92/38/26/342923826.db2.gz XIYFEESCIBNMIC-UHFFFAOYSA-N 0 0 167.208 1.136 50 0 ADAARN CCC(C)(CC)OC(N)=O 1350 342923828 /nfs/dbraw/zinc/92/38/28/342923828.db2.gz SLWGJZPKHAXZQL-UHFFFAOYSA-N 0 0 145.202 1.660 50 0 in-man ADAARN Cc1nc(C)c(N(C)C)nc1C 2211 342923831 /nfs/dbraw/zinc/92/38/31/342923831.db2.gz RKPVUWPGCFGDJO-UHFFFAOYSA-N 0 0 165.240 1.468 50 0 in-man ADAARN Cc1cc(N)c(O)cc1C 31294 342923998 /nfs/dbraw/zinc/92/39/98/342923998.db2.gz JEASLLCHQHBBGM-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 ADAARN Cc1cc(=O)n(C)c2ccccc12 32147 342924013 /nfs/dbraw/zinc/92/40/13/342924013.db2.gz CEONKCOBRZOYJS-UHFFFAOYSA-N 0 0 173.215 1.847 50 0 biogenic,in-vivo ADAARN CN(C)C(=O)Oc1cccnc1 13539 342924100 /nfs/dbraw/zinc/92/41/00/342924100.db2.gz VZELUFSMNDBCBO-UHFFFAOYSA-N 0 0 166.180 1.142 50 0 in-vitro ADAARN Cc1ccc(NS(C)(=O)=O)c(C)c1 29205 342924115 /nfs/dbraw/zinc/92/41/15/342924115.db2.gz IZBKTZJEEWQUFW-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN O=c1c2sccc2nc2n1CCC2 11063 342924119 /nfs/dbraw/zinc/92/41/19/342924119.db2.gz VMHAXNZUXFWTDQ-UHFFFAOYSA-N 0 0 192.243 1.404 50 0 ADAARN Cc1cccc(NS(C)(=O)=O)c1 29557 342924124 /nfs/dbraw/zinc/92/41/24/342924124.db2.gz PGLRFAILADPRIX-UHFFFAOYSA-N 0 0 185.248 1.367 50 0 ADAARN C1COC(NC(C2CC2)C2CC2)=N1 9708 342924126 /nfs/dbraw/zinc/92/41/26/342924126.db2.gz CQXADFVORZEARL-UHFFFAOYSA-N 0 0 180.251 1.151 50 0 world ADAARN CC(C)NC(=O)c1ccc(F)cc1 29767 342924158 /nfs/dbraw/zinc/92/41/58/342924158.db2.gz UAYKRRFVQXRMSI-UHFFFAOYSA-N 0 0 181.210 1.964 50 0 in-vitro ADAARN Cc1cc(=O)cc(C)n1C 31212 342924171 /nfs/dbraw/zinc/92/41/71/342924171.db2.gz KXVUMEAPZKTOCS-UHFFFAOYSA-N 0 0 137.182 1.002 50 0 ADAARN CCc1ccc(NS(C)(=O)=O)cc1 29207 342924200 /nfs/dbraw/zinc/92/42/00/342924200.db2.gz CZBMIJKZUAAENL-UHFFFAOYSA-N 0 0 199.275 1.621 50 0 ADAARN Cc1cccc(NS(C)(=O)=O)c1C 29497 342924204 /nfs/dbraw/zinc/92/42/04/342924204.db2.gz SGSUJBJLFXJVFX-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN Cc1ccc(C)c(NS(C)(=O)=O)c1 29495 342924256 /nfs/dbraw/zinc/92/42/56/342924256.db2.gz KRIMOQPKYOXYRH-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN CC[C@H](C)C(=O)NCc1ccccn1 30439 342924265 /nfs/dbraw/zinc/92/42/65/342924265.db2.gz LOCWUPVBQRCGSY-VIFPVBQESA-N 0 0 192.262 1.744 50 0 ADAARN CNC(=O)c1ccc(Cl)cc1 31213 342924282 /nfs/dbraw/zinc/92/42/82/342924282.db2.gz DYDRCANRNSAYJA-UHFFFAOYSA-N 0 0 169.611 1.700 50 0 in-vitro ADAARN CNC(=O)Nc1cc(C)ccc1F 39868 342924419 /nfs/dbraw/zinc/92/44/19/342924419.db2.gz GPCAKOKAHSWMKH-UHFFFAOYSA-N 0 0 182.198 1.885 50 0 ADAARN Cc1cc(Cl)nc(N)n1 39463 342924427 /nfs/dbraw/zinc/92/44/27/342924427.db2.gz NPTGVVKPLWFPPX-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1n[nH]c(C)c1Br 35824 342924464 /nfs/dbraw/zinc/92/44/64/342924464.db2.gz RISOHYOEPYWKOB-UHFFFAOYSA-N 0 0 175.029 1.789 50 0 in-vitro ADAARN CNC(=O)Nc1ccc(F)c(C)c1 39869 342924491 /nfs/dbraw/zinc/92/44/91/342924491.db2.gz KMENBUGYAJBNKM-UHFFFAOYSA-N 0 0 182.198 1.885 50 0 ADAARN CC(=O)Nc1ccc(C(C)=O)cc1 35845 342924528 /nfs/dbraw/zinc/92/45/28/342924528.db2.gz WECHHDJTILFYQT-UHFFFAOYSA-N 0 0 177.203 1.848 50 0 in-vitro ADAARN Cc1ccc([C@H](O)c2nccn2C)o1 38542 342924539 /nfs/dbraw/zinc/92/45/39/342924539.db2.gz XODOLRXSMDLCKO-VIFPVBQESA-N 0 0 192.218 1.403 50 0 ADAARN Cc1nc(N)nc(Cl)c1C 39513 342924544 /nfs/dbraw/zinc/92/45/44/342924544.db2.gz RRMVDLLCVGZDMH-UHFFFAOYSA-N 0 0 157.604 1.329 50 0 in-vitro ADAARN CCc1c(C)nc(N)nc1Cl 39597 342924553 /nfs/dbraw/zinc/92/45/53/342924553.db2.gz PYPBCCFJYPGJBA-UHFFFAOYSA-N 0 0 171.631 1.583 50 0 ADAARN CCc1nc(C)ccc1O 36605 342924578 /nfs/dbraw/zinc/92/45/78/342924578.db2.gz JPGDYIGSCHWQCC-UHFFFAOYSA-N 0 0 137.182 1.658 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)nc(N)n1 39502 342924611 /nfs/dbraw/zinc/92/46/11/342924611.db2.gz CNTCLEOUAMWZGS-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 in-vitro ADAARN Cc1cc(C(N)=O)c2ccccc2n1 36641 342924612 /nfs/dbraw/zinc/92/46/12/342924612.db2.gz GPTOAZYKFYMYMW-UHFFFAOYSA-N 0 0 186.214 1.642 50 0 in-vitro ADAARN Cc1cc(C)n(-c2ccccn2)n1 40108 342924616 /nfs/dbraw/zinc/92/46/16/342924616.db2.gz DQJACDPPPOAZOZ-UHFFFAOYSA-N 0 0 173.219 1.884 50 0 in-vitro ADAARN CCC(=O)Nc1cccc(C(N)=O)c1 36680 342924620 /nfs/dbraw/zinc/92/46/20/342924620.db2.gz ATXPEEOVYIDKCI-UHFFFAOYSA-N 0 0 192.218 1.134 50 0 ADAARN Cc1ccc([C@@H](O)c2nccn2C)o1 38543 342924629 /nfs/dbraw/zinc/92/46/29/342924629.db2.gz XODOLRXSMDLCKO-SECBINFHSA-N 0 0 192.218 1.403 50 0 ADAARN NC(=O)c1ccc2ccccc2c1 36678 342924634 /nfs/dbraw/zinc/92/46/34/342924634.db2.gz JVXXKQIRGQDWOJ-UHFFFAOYSA-N 0 0 171.199 1.939 50 0 in-vitro ADAARN CC(=O)Nc1c(C)nn(C(C)=O)c1C 39904 342924636 /nfs/dbraw/zinc/92/46/36/342924636.db2.gz QFRRIQDMXQWFKM-UHFFFAOYSA-N 0 0 195.222 1.118 50 0 ADAARN Cc1cc(=O)oc2ccc(O)cc12 34930 342924646 /nfs/dbraw/zinc/92/46/46/342924646.db2.gz IRUHWRSITUYICV-UHFFFAOYSA-N 0 0 176.171 1.807 50 0 biogenic,in-vitro ADAARN NC(=O)c1cccc2ccccc12 36677 342924651 /nfs/dbraw/zinc/92/46/51/342924651.db2.gz RMHJJUOPOWPRBP-UHFFFAOYSA-N 0 0 171.199 1.939 50 0 in-vitro ADAARN Cc1nc2ccc(O)cc2o1 39661 342924662 /nfs/dbraw/zinc/92/46/62/342924662.db2.gz RZKJWYDRDBVDJJ-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 ADAARN Cc1ccc(S(C)(=O)=O)c(C)c1N 154102 342928525 /nfs/dbraw/zinc/92/85/25/342928525.db2.gz IAWUBBZDJUPVOE-UHFFFAOYSA-N 0 0 199.275 1.289 50 0 in-vitro ADAARN Cc1nc2ccccc2cc1C(N)=O 36600 342924689 /nfs/dbraw/zinc/92/46/89/342924689.db2.gz YSIMFLSKCUKIKV-UHFFFAOYSA-N 0 0 186.214 1.642 50 0 biogenic ADAARN CCn1c(N)[nH+]c2ccccc21 53442 342924875 /nfs/dbraw/zinc/92/48/75/342924875.db2.gz AQOCOHSUICOLQL-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN CN1Cc2c([nH]c3ccccc23)C1=O 40301 342924900 /nfs/dbraw/zinc/92/49/00/342924900.db2.gz XNYUARZQZQVVHS-UHFFFAOYSA-N 0 0 186.214 1.754 50 0 ADAARN Cc1cc(C)c(C(N)=O)c(C)c1 42425 342924902 /nfs/dbraw/zinc/92/49/02/342924902.db2.gz QQAUZRKAWHZNCH-UHFFFAOYSA-N 0 0 163.220 1.711 50 0 ADAARN C[NH+]1CCC(O)(c2ccccc2)CC1 50912 342924943 /nfs/dbraw/zinc/92/49/43/342924943.db2.gz JVMCZMQYJIRKRV-UHFFFAOYSA-N 0 0 191.274 1.600 50 0 in-vitro ADAARN COC1=CC(=O)OC12CCCCC2 49976 342924970 /nfs/dbraw/zinc/92/49/70/342924970.db2.gz OZYSHFZNDKTNCV-UHFFFAOYSA-N 0 0 182.219 1.776 50 0 ADAARN CC(=O)C[C@@H](O)c1ccccn1 50871 342925020 /nfs/dbraw/zinc/92/50/20/342925020.db2.gz NYKHQRHPWDLZTL-SECBINFHSA-N 0 0 165.192 1.094 50 0 biogenic ADAARN NC(=O)c1ccc(C(F)(F)F)cc1 53520 342925023 /nfs/dbraw/zinc/92/50/23/342925023.db2.gz WEJHBEDHLLBJFW-UHFFFAOYSA-N 0 0 189.136 1.804 50 0 in-vitro ADAARN Cc1cc(NC(=O)c2ccco2)no1 48832 342925044 /nfs/dbraw/zinc/92/50/44/342925044.db2.gz BUOLEFVVHBHFOE-UHFFFAOYSA-N 0 0 192.174 1.828 50 0 ADAARN Cc1nc(Cl)c2c(n1)NC(=O)CO2 54360 342925047 /nfs/dbraw/zinc/92/50/47/342925047.db2.gz RTTOTCBXASAAPS-UHFFFAOYSA-N 0 0 199.597 1.419 50 0 ADAARN Cc1nc2nc(=S)[nH]n2c(C)c1C 51677 342925055 /nfs/dbraw/zinc/92/50/55/342925055.db2.gz WOGNXXSMPUSFMA-UHFFFAOYSA-N 0 0 194.263 1.338 50 0 in-vitro ADAARN C[C@H](Cc1ccccc1)C(N)=O 55129 342925066 /nfs/dbraw/zinc/92/50/66/342925066.db2.gz NEDLYQXZCPTKOD-MRVPVSSYSA-N 0 0 163.220 1.351 50 0 ADAARN CN1C(=O)OC2(CCCCC2)[C@]1(C)O 53293 342925070 /nfs/dbraw/zinc/92/50/70/342925070.db2.gz GNXJZSAWIVCOAU-VIFPVBQESA-N 0 0 199.250 1.480 50 0 ADAARN Cc1cc(=O)oc2c1c(C)nn2C 54420 342925077 /nfs/dbraw/zinc/92/50/77/342925077.db2.gz HIIWFJVGTUDPDZ-UHFFFAOYSA-N 0 0 178.191 1.143 50 0 ADAARN NNc1ccc(OC(F)(F)F)cc1 56817 342925079 /nfs/dbraw/zinc/92/50/79/342925079.db2.gz GWFWCTYACJWQKP-UHFFFAOYSA-N 0 0 192.140 1.871 50 0 in-vitro ADAARN [O-][n+]1ccc(Br)cc1 51190 342925085 /nfs/dbraw/zinc/92/50/85/342925085.db2.gz ZRXLKDCFWJECNO-UHFFFAOYSA-N 0 0 173.997 1.083 50 0 in-vitro ADAARN O=Cc1ccc(C=O)s1 42388 342925092 /nfs/dbraw/zinc/92/50/92/342925092.db2.gz OTMRXENQDSQACG-UHFFFAOYSA-N 0 0 140.163 1.373 50 0 ADAARN Cc1cc(C)c(CO)c(C)c1C=O 43560 342925095 /nfs/dbraw/zinc/92/50/95/342925095.db2.gz GJSOCYDNDMREOL-UHFFFAOYSA-N 0 0 178.231 1.917 50 0 in-vitro ADAARN Cc1cccc(C)c1NS(C)(=O)=O 53873 342925108 /nfs/dbraw/zinc/92/51/08/342925108.db2.gz CLMPXVSJALKBTQ-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN Cc1cc(C)c(C(N)=O)c(Cl)n1 53859 342925120 /nfs/dbraw/zinc/92/51/20/342925120.db2.gz NNBAGQPBTCYTKF-UHFFFAOYSA-N 0 0 184.626 1.451 50 0 in-vitro ADAARN Cc1ccccc1C(=O)n1cccn1 52093 342925126 /nfs/dbraw/zinc/92/51/26/342925126.db2.gz RYSRFZOAAPABLM-UHFFFAOYSA-N 0 0 186.214 1.880 50 0 in-vivo ADAARN CC1(C)[NH2+][C@@H](C(=O)[O-])C(C)(C)S1 57168 342925355 /nfs/dbraw/zinc/92/53/55/342925355.db2.gz ILJCRVOHKUEEIW-YFKPBYRVSA-N 0 0 189.280 1.291 50 0 in-vitro ADAARN CC1=CC(=O)N(c2ccccc2)C1=O 58465 342925364 /nfs/dbraw/zinc/92/53/64/342925364.db2.gz QAVUFFJVZGZJMO-UHFFFAOYSA-N 0 0 187.198 1.506 50 0 ADAARN Cc1cc(OCC(N)=O)ccc1Cl 63333 342925367 /nfs/dbraw/zinc/92/53/67/342925367.db2.gz BBLHCVJULSMTHA-UHFFFAOYSA-N 0 0 199.637 1.513 50 0 ADAARN CCc1ccccc1NNC(N)=S 69531 342925370 /nfs/dbraw/zinc/92/53/70/342925370.db2.gz WUHKPWVPUDKXBC-UHFFFAOYSA-N 0 0 195.291 1.409 50 0 ADAARN O=C(/C=C/c1ccccc1)NC1CC1 66980 342925376 /nfs/dbraw/zinc/92/53/76/342925376.db2.gz MRJWDIXWFCZOEE-RMKNXTFCSA-N 0 0 187.242 1.978 50 0 ADAARN Cc1c[nH]nc1C(F)(F)F 66375 342925405 /nfs/dbraw/zinc/92/54/05/342925405.db2.gz FHYYBIMGFACFHS-UHFFFAOYSA-N 0 0 150.103 1.737 50 0 ADAARN Cc1cc(=O)oc2cc(N)ccc12 57949 342925419 /nfs/dbraw/zinc/92/54/19/342925419.db2.gz GLNDAGDHSLMOKX-UHFFFAOYSA-N 0 0 175.187 1.684 50 0 biogenic,in-vivo ADAARN CNc1ccc(Cl)cc1C(N)=O 68221 342925421 /nfs/dbraw/zinc/92/54/21/342925421.db2.gz ZUYIIDOKGIRIKI-UHFFFAOYSA-N 0 0 184.626 1.481 50 0 ADAARN C[C@H]1CCN(C(C)(C)C)CC1=O 62086 342925433 /nfs/dbraw/zinc/92/54/33/342925433.db2.gz YKYYRENVLBAHKM-QMMMGPOBSA-N 0 0 169.268 1.696 50 0 ADAARN Cc1cc(=O)oc2cc(O)ccc12 58121 342925464 /nfs/dbraw/zinc/92/54/64/342925464.db2.gz HSHNITRMYYLLCV-UHFFFAOYSA-N 0 0 176.171 1.807 50 0 investigational,metabolite ADAARN Cc1cc(=O)n(-c2cccc(N)c2)[nH]1 61040 342925471 /nfs/dbraw/zinc/92/54/71/342925471.db2.gz LCYJOUXSUHOSCW-UHFFFAOYSA-N 0 0 189.218 1.381 50 0 in-vitro ADAARN Cc1cc(=O)n(-c2ccccc2)n1C 61044 342925489 /nfs/dbraw/zinc/92/54/89/342925489.db2.gz VEQOALNAAJBPNY-UHFFFAOYSA-N 0 0 188.230 1.484 50 0 world ADAARN CN(C)c1ccc(N(C)C)cc1 57632 342925546 /nfs/dbraw/zinc/92/55/46/342925546.db2.gz CJAOGUFAAWZWNI-UHFFFAOYSA-N 0 0 164.252 1.819 50 0 in-vitro ADAARN Cc1ccc2occ(C=O)c(=O)c2c1 57738 342925588 /nfs/dbraw/zinc/92/55/88/342925588.db2.gz GBWMIOYSMWCYIZ-UHFFFAOYSA-N 0 0 188.182 1.914 50 0 in-vitro ADAARN Cc1ccc(C2=NNC(=O)CC2)cc1 58290 342925605 /nfs/dbraw/zinc/92/56/05/342925605.db2.gz JPAYUPFRSQJUOX-UHFFFAOYSA-N 0 0 188.230 1.609 50 0 ADAARN CC1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1 57167 342925610 /nfs/dbraw/zinc/92/56/10/342925610.db2.gz ILJCRVOHKUEEIW-RXMQYKEDSA-N 0 0 189.280 1.291 50 0 in-vitro ADAARN Cc1[nH]c(C=O)c(C)c1C 76515 342925748 /nfs/dbraw/zinc/92/57/48/342925748.db2.gz VWZDHGLXYWXXKF-UHFFFAOYSA-N 0 0 137.182 1.752 50 0 in-vitro ADAARN C[C@H](O)CC[C@H]1CCCO1 78218 342925772 /nfs/dbraw/zinc/92/57/72/342925772.db2.gz JBLNBMHKAAHKDC-JGVFFNPUSA-N 0 0 144.214 1.326 50 0 ADAARN Oc1cccc(C2OCCCO2)c1 75358 342925784 /nfs/dbraw/zinc/92/57/84/342925784.db2.gz VHJWMDJIOFWMIG-UHFFFAOYSA-N 0 0 180.203 1.828 50 0 ADAARN Cc1cc(C)c2c(N)nn(C)c2n1 75003 342925845 /nfs/dbraw/zinc/92/58/45/342925845.db2.gz DRFIBVYIMICNDP-UHFFFAOYSA-N 0 0 176.223 1.167 50 0 ADAARN Cc1nc(Cl)c(C(N)=O)c(C)c1N 79513 342925890 /nfs/dbraw/zinc/92/58/90/342925890.db2.gz OBVUNTVNMNHMMD-UHFFFAOYSA-N 0 0 199.641 1.033 50 0 ADAARN Cc1cc(-c2ccco2)n[nH]1 79612 342925929 /nfs/dbraw/zinc/92/59/29/342925929.db2.gz VVSHKLXYBAYORP-UHFFFAOYSA-N 0 0 148.165 1.978 50 0 ADAARN CNC(=S)Nc1ccc(F)cc1 72259 342925965 /nfs/dbraw/zinc/92/59/65/342925965.db2.gz CSWBIXLHZJCSSG-UHFFFAOYSA-N 0 0 184.239 1.742 50 0 ADAARN Cc1ccc(C(N)=O)cc1 80859 342925975 /nfs/dbraw/zinc/92/59/75/342925975.db2.gz UHBGYFCCKRAEHA-UHFFFAOYSA-N 0 0 135.166 1.094 50 0 in-vitro ADAARN CC(C)Nc1ncnc2c1cnn2C 73429 342925990 /nfs/dbraw/zinc/92/59/90/342925990.db2.gz QCNKANMXWVTKBH-UHFFFAOYSA-N 0 0 191.238 1.184 50 0 ADAARN O=c1oc2ccc(O)cc2s1 78814 342926028 /nfs/dbraw/zinc/92/60/28/342926028.db2.gz HDSYJLOFQVPBJM-UHFFFAOYSA-N 0 0 168.173 1.560 50 0 in-vitro ADAARN O=c1[nH]sc2ncccc12 80837 342926051 /nfs/dbraw/zinc/92/60/51/342926051.db2.gz BRYKHZDQKQRTDN-UHFFFAOYSA-N 0 0 152.178 1.397 50 0 ADAARN Cc1cc(C=O)[nH]c1C 76521 342926054 /nfs/dbraw/zinc/92/60/54/342926054.db2.gz SCJGLQUCTCAPAB-UHFFFAOYSA-N 0 0 123.155 1.444 50 0 ADAARN Cc1c[nH]c(C=O)c1C 76523 342926068 /nfs/dbraw/zinc/92/60/68/342926068.db2.gz LRJDGBKOYYAJJF-UHFFFAOYSA-N 0 0 123.155 1.444 50 0 in-vitro ADAARN Cc1cc(C)c(C=O)[nH]1 76532 342926077 /nfs/dbraw/zinc/92/60/77/342926077.db2.gz RDFZYUOHJBXMJA-UHFFFAOYSA-N 0 0 123.155 1.444 50 0 in-vitro ADAARN CC1(C)Cc2sc(=O)nc(N)c2C1 87106 342926309 /nfs/dbraw/zinc/92/63/09/342926309.db2.gz DYQPECWYXRTUHT-UHFFFAOYSA-N 0 0 196.275 1.210 50 0 ADAARN CCc1c(O)[nH]c2ccccc2c1=O 85903 342926323 /nfs/dbraw/zinc/92/63/23/342926323.db2.gz WJVFOVYOVILFEW-UHFFFAOYSA-N 0 0 189.214 1.796 50 0 ADAARN Cc1c(Cl)cccc1NN 85244 342926338 /nfs/dbraw/zinc/92/63/38/342926338.db2.gz OTKORKMZHLQZQS-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN CN(C1CCCCC1)S(C)(=O)=O 93601 342926345 /nfs/dbraw/zinc/92/63/45/342926345.db2.gz JSEAGTZOPYHLEO-UHFFFAOYSA-N 0 0 191.296 1.211 50 0 ADAARN Cc1cc2c(ccc3nonc32)nn1 87047 342926348 /nfs/dbraw/zinc/92/63/48/342926348.db2.gz BPXOLPGZIZVZCT-UHFFFAOYSA-N 0 0 186.174 1.474 50 0 ADAARN Cc1cnnc2ccc3nonc3c12 87049 342926381 /nfs/dbraw/zinc/92/63/81/342926381.db2.gz NBNRXKLMMDXGPS-UHFFFAOYSA-N 0 0 186.174 1.474 50 0 ADAARN Cc1cc(C)[nH]c(=S)n1 86626 342926436 /nfs/dbraw/zinc/92/64/36/342926436.db2.gz RAFAYWADRVMWFA-UHFFFAOYSA-N 0 0 140.211 1.756 50 0 in-vitro ADAARN Cc1nc2ccccc2nc1C=O 85258 342926442 /nfs/dbraw/zinc/92/64/42/342926442.db2.gz AZIGGTBMCCWNPW-UHFFFAOYSA-N 0 0 172.187 1.751 50 0 biogenic,in-vitro ADAARN Cc1cc(=O)oc2c(N)c(O)ccc12 90582 342926493 /nfs/dbraw/zinc/92/64/93/342926493.db2.gz OBCTUTOUGBMEOK-UHFFFAOYSA-N 0 0 191.186 1.389 50 0 biogenic ADAARN Cc1ccc(NN)c(C)c1 85238 342926502 /nfs/dbraw/zinc/92/65/02/342926502.db2.gz BDSHNNKBWNAZIM-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN Cc1ccccc1NN 85252 342926571 /nfs/dbraw/zinc/92/65/71/342926571.db2.gz SCZGZDLUGUYLRV-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN Cc1cc(C)cc(NS(C)(=O)=O)c1 93571 342926573 /nfs/dbraw/zinc/92/65/73/342926573.db2.gz QTPANWYQMIGRSK-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN Cc1ccc(-n2nc(C)cc2C)nn1 92865 342926576 /nfs/dbraw/zinc/92/65/76/342926576.db2.gz ZJCFRMIKKHXPJQ-UHFFFAOYSA-N 0 0 188.234 1.588 50 0 ADAARN Cc1cc(=S)cc(C)n1CCO 101536 342926704 /nfs/dbraw/zinc/92/67/04/342926704.db2.gz NSHZQGGNPXEZFC-UHFFFAOYSA-N 0 0 183.276 1.827 50 0 ADAARN Cc1nc2ccccc2c(=O)n1C 102386 342926754 /nfs/dbraw/zinc/92/67/54/342926754.db2.gz DCKUAHKIBNUXHX-UHFFFAOYSA-N 0 0 174.203 1.242 50 0 ADAARN Cc1nc(C)c(-c2cc[nH]n2)o1 107437 342926822 /nfs/dbraw/zinc/92/68/22/342926822.db2.gz PPYOWDQVAJKSIY-UHFFFAOYSA-N 0 0 163.180 1.682 50 0 ADAARN Cc1ccccc1N1C(=O)C=CC1=O 114942 342926825 /nfs/dbraw/zinc/92/68/25/342926825.db2.gz QYOJZFBQEAZNEW-UHFFFAOYSA-N 0 0 187.198 1.424 50 0 in-vitro ADAARN CC1(C)COC(c2ccc(N)cc2)=N1 99534 342926841 /nfs/dbraw/zinc/92/68/41/342926841.db2.gz BKHAUEPGLXPTRW-UHFFFAOYSA-N 0 0 190.246 1.824 50 0 ADAARN CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O 113776 342926850 /nfs/dbraw/zinc/92/68/50/342926850.db2.gz GDNNOARLJHGMPZ-NKWVEPMBSA-N 0 0 199.637 1.134 50 0 ADAARN Cc1ccc(F)cc1NC(N)=S 102569 342926870 /nfs/dbraw/zinc/92/68/70/342926870.db2.gz NZTMKTPFNGHTJG-UHFFFAOYSA-N 0 0 184.239 1.790 50 0 in-vitro ADAARN CC1(C)C=C(CC(=O)[O-])CC(C)(C)[NH2+]1 105337 342926891 /nfs/dbraw/zinc/92/68/91/342926891.db2.gz SZISVVSXLCUDMM-UHFFFAOYSA-N 0 0 197.278 1.938 50 0 in-vitro ADAARN Cc1cccc(NN)c1C 153204 342928531 /nfs/dbraw/zinc/92/85/31/342928531.db2.gz PIBBBGRPSHLONB-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 in-vitro ADAARN NC(=O)c1nc2ccccc2s1 107957 342926893 /nfs/dbraw/zinc/92/68/93/342926893.db2.gz LYASTVLDAJIXBL-UHFFFAOYSA-N 0 0 178.216 1.395 50 0 in-vitro ADAARN CN(C)C(=O)Nc1ccccc1 97471 342926923 /nfs/dbraw/zinc/92/69/23/342926923.db2.gz XXOYNJXVWVNOOJ-UHFFFAOYSA-N 0 0 164.208 1.780 50 0 in-vitro ADAARN Cc1cc(C(N)=O)c(C(F)(F)F)o1 113362 342926938 /nfs/dbraw/zinc/92/69/38/342926938.db2.gz NXCKENOPYUWPSU-UHFFFAOYSA-N 0 0 193.124 1.706 50 0 ADAARN Cc1nc2ccccc2c(=O)o1 114133 342926941 /nfs/dbraw/zinc/92/69/41/342926941.db2.gz WMQSKECCMQRJRX-UHFFFAOYSA-N 0 0 161.160 1.496 50 0 biogenic,in-vitro ADAARN Cc1cc(C)c(C(N)=O)c(=S)[nH]1 98239 342926951 /nfs/dbraw/zinc/92/69/51/342926951.db2.gz PNUHWHVTEYTPSN-UHFFFAOYSA-N 0 0 182.248 1.460 50 0 in-vitro ADAARN CC1(C)OC(c2ccccc2)=NC1=O 98930 342926956 /nfs/dbraw/zinc/92/69/56/342926956.db2.gz MZMJLBJDXARUMN-UHFFFAOYSA-N 0 0 189.214 1.769 50 0 ADAARN CN(C)C(=O)Oc1cccc(N)c1 105880 342926987 /nfs/dbraw/zinc/92/69/87/342926987.db2.gz LKEQZFMJKLCAEA-UHFFFAOYSA-N 0 0 180.207 1.329 50 0 ADAARN COC(=O)c1c(C)[nH]c(C)c1C(C)=O 113280 342927013 /nfs/dbraw/zinc/92/70/13/342927013.db2.gz UXCLCGWWOLCBQA-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 ADAARN CC(C)OC(=O)c1ccc(N)cc1 117584 342927234 /nfs/dbraw/zinc/92/72/34/342927234.db2.gz JWCPZKNBPMSYND-UHFFFAOYSA-N 0 0 179.219 1.834 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1F 126905 342927240 /nfs/dbraw/zinc/92/72/40/342927240.db2.gz AUZPZBPZWHEIDY-UHFFFAOYSA-N 0 0 153.156 1.784 50 0 in-vitro ADAARN Cc1ccc(C(N)=S)cn1 124552 342927264 /nfs/dbraw/zinc/92/72/64/342927264.db2.gz VBHUDUMOCHYQRM-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 in-vitro ADAARN Cc1ccc2c(c1)n(C)c(=O)n2C 124780 342927269 /nfs/dbraw/zinc/92/72/69/342927269.db2.gz ZKTCCUHXIBVVNU-UHFFFAOYSA-N 0 0 176.219 1.185 50 0 in-vitro ADAARN CCCc1nnc(N)s1 127802 342927276 /nfs/dbraw/zinc/92/72/76/342927276.db2.gz NLQURINLKRAGIF-UHFFFAOYSA-N 0 0 143.215 1.073 50 0 in-vitro ADAARN CCc1ccc(O)c(N)c1 125075 342927298 /nfs/dbraw/zinc/92/72/98/342927298.db2.gz LUKYIMOTPSTGQB-UHFFFAOYSA-N 0 0 137.182 1.537 50 0 in-vitro ADAARN Cc1cc(=O)n2c(n1)CCCCC2 118711 342927307 /nfs/dbraw/zinc/92/73/07/342927307.db2.gz DMFZVKFRXTZJLR-UHFFFAOYSA-N 0 0 178.235 1.278 50 0 ADAARN Cc1nccn1C(=O)n1ccnc1C 120572 342927318 /nfs/dbraw/zinc/92/73/18/342927318.db2.gz XMFCLBUQBWFZBP-UHFFFAOYSA-N 0 0 190.206 1.213 50 0 ADAARN Cc1cc(C)c(O)c(N)c1 123145 342927382 /nfs/dbraw/zinc/92/73/82/342927382.db2.gz GISWNAMJAQRJPC-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 ADAARN O=C1C2CC3CC1CC(C2)C3=O 124698 342927390 /nfs/dbraw/zinc/92/73/90/342927390.db2.gz UBIAKEDDKXHXTB-UHFFFAOYSA-N 0 0 164.204 1.191 50 0 ADAARN Oc1ccc(Nc2nnns2)cc1 119792 342927398 /nfs/dbraw/zinc/92/73/98/342927398.db2.gz HSMPDEMRJJNQME-UHFFFAOYSA-N 0 0 194.219 1.382 50 0 in-vitro ADAARN Cc1nc(C(N)=S)cs1 121471 342927481 /nfs/dbraw/zinc/92/74/81/342927481.db2.gz DIOPPULTIGEDCB-UHFFFAOYSA-N 0 0 158.251 1.086 50 0 in-vitro ADAARN CC1=N[C@@H](CO)[C@H](c2ccccc2)O1 119733 342927513 /nfs/dbraw/zinc/92/75/13/342927513.db2.gz NTCJMVHDZUBYNA-QWRGUYRKSA-N 0 0 191.230 1.537 50 0 ADAARN Cc1cc(=O)n2ccccc2n1 134731 342927658 /nfs/dbraw/zinc/92/76/58/342927658.db2.gz UUXFTJCUPHVPKZ-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 ADAARN O=c1cc(C(F)(F)F)cc[nH]1 132769 342927667 /nfs/dbraw/zinc/92/76/67/342927667.db2.gz IKHLLNMSMFVTLP-UHFFFAOYSA-N 0 0 163.098 1.394 50 0 in-vitro ADAARN Cc1cc(C2N=NC(=S)O2)nn1C 128728 342927676 /nfs/dbraw/zinc/92/76/76/342927676.db2.gz FNLPVNYSARWYOQ-UHFFFAOYSA-N 0 0 196.235 1.067 50 0 ADAARN CC(=O)Nc1c(F)cccc1F 138473 342927678 /nfs/dbraw/zinc/92/76/78/342927678.db2.gz BAFSDKCDEQVQMT-UHFFFAOYSA-N 0 0 171.146 1.923 50 0 in-vitro ADAARN CNC(=O)Oc1cccc(C)c1 135179 342927683 /nfs/dbraw/zinc/92/76/83/342927683.db2.gz VOEYXMAFNDNNED-UHFFFAOYSA-N 0 0 165.192 1.713 50 0 in-vitro ADAARN C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] 129353 342927691 /nfs/dbraw/zinc/92/76/91/342927691.db2.gz RLIHXKPTGKETCC-QMMMGPOBSA-N 0 0 179.219 1.249 50 0 in-vitro ADAARN CN(C)C(=S)c1ccccc1 138051 342927726 /nfs/dbraw/zinc/92/77/26/342927726.db2.gz OPXCUUJACRRYMC-UHFFFAOYSA-N 0 0 165.261 1.924 50 0 ADAARN COC(=O)[C@@H]1CCc2ccccc2N1 128487 342927732 /nfs/dbraw/zinc/92/77/32/342927732.db2.gz ACEPYLDNGYGKDY-JTQLQIEISA-N 0 0 191.230 1.586 50 0 in-vitro ADAARN O=C1C=C(Nc2ccccc2)CO1 133694 342927744 /nfs/dbraw/zinc/92/77/44/342927744.db2.gz CMEWGTYCQMDKHR-UHFFFAOYSA-N 0 0 175.187 1.539 50 0 ADAARN COC(=O)[C@H]1CCc2ccccc2N1 128484 342927748 /nfs/dbraw/zinc/92/77/48/342927748.db2.gz ACEPYLDNGYGKDY-SNVBAGLBSA-N 0 0 191.230 1.586 50 0 in-vitro ADAARN Cc1nn2cc(Cl)nc2s1 137520 342927750 /nfs/dbraw/zinc/92/77/50/342927750.db2.gz BWXNNMPUFJNWOP-UHFFFAOYSA-N 0 0 173.628 1.753 50 0 ADAARN CC(=O)Nc1ccc2c(c1)CCC2=O 128918 342927754 /nfs/dbraw/zinc/92/77/54/342927754.db2.gz GHUPGGYDRVSZSW-UHFFFAOYSA-N 0 0 189.214 1.774 50 0 in-vitro ADAARN O=C1c2ncccc2-c2cccnc21 133580 342927774 /nfs/dbraw/zinc/92/77/74/342927774.db2.gz FOSUVSBKUIWVKI-UHFFFAOYSA-N 0 0 182.182 1.688 50 0 biogenic ADAARN CC1CCC2(CC1)NC(=S)N(C)N2 128647 342927776 /nfs/dbraw/zinc/92/77/76/342927776.db2.gz KCALIEPJMWMCFB-UHFFFAOYSA-N 0 0 199.323 1.217 50 0 ADAARN O=c1cc(-c2ccccc2)[nH][nH]1 133300 342927813 /nfs/dbraw/zinc/92/78/13/342927813.db2.gz YLHCQNBWOZXHIR-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 in-vitro ADAARN CC1=C(c2ccccc2)C(=O)NC1 132498 342927821 /nfs/dbraw/zinc/92/78/21/342927821.db2.gz VIQNUOMUGLELEB-UHFFFAOYSA-N 0 0 173.215 1.590 50 0 ADAARN O=c1cc(-c2ccncc2)[nH][nH]1 129538 342927824 /nfs/dbraw/zinc/92/78/24/342927824.db2.gz AAQIXHHWHZXDTA-UHFFFAOYSA-N 0 0 161.164 1.177 50 0 ADAARN Nc1ccc2n[nH]cc2c1 152290 342928090 /nfs/dbraw/zinc/92/80/90/342928090.db2.gz XBTOSRUBOXQWBO-UHFFFAOYSA-N 0 0 133.154 1.145 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1C 142826 342928103 /nfs/dbraw/zinc/92/81/03/342928103.db2.gz BPEXTIMJLDWDTL-UHFFFAOYSA-N 0 0 149.193 1.953 50 0 in-vitro ADAARN C[C@H]1CC(=O)Nc2ccccc2N1 152520 342928124 /nfs/dbraw/zinc/92/81/24/342928124.db2.gz BBPWQLMHOSRDMA-ZETCQYMHSA-N 0 0 176.219 1.829 50 0 ADAARN Cc1cccc(NN)c1 153125 342928537 /nfs/dbraw/zinc/92/85/37/342928537.db2.gz GPTOGZLZMLJZCV-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN Cc1csc(C)n1 150863 342928141 /nfs/dbraw/zinc/92/81/41/342928141.db2.gz OBSLLHNATPQFMJ-UHFFFAOYSA-N 0 0 113.185 1.760 50 0 endogenous,in-man ADAARN CCC(=O)Nc1cccc(O)c1 146666 342928160 /nfs/dbraw/zinc/92/81/60/342928160.db2.gz YXSKGOCVSTWEJU-UHFFFAOYSA-N 0 0 165.192 1.741 50 0 in-vitro ADAARN CN(c1ccccc1)S(C)(=O)=O 149241 342928174 /nfs/dbraw/zinc/92/81/74/342928174.db2.gz GVUINMQKMBASGD-UHFFFAOYSA-N 0 0 185.248 1.082 50 0 in-vitro ADAARN CC(=O)Nc1ccccc1 142824 342928182 /nfs/dbraw/zinc/92/81/82/342928182.db2.gz FZERHIULMFGESH-UHFFFAOYSA-N 0 0 135.166 1.645 50 0 endogenous,world ADAARN Cc1cc(N)n(-c2ccccn2)n1 151224 342928186 /nfs/dbraw/zinc/92/81/86/342928186.db2.gz BDTNHFVPZQIZFD-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN C[C@H](O)c1nc2ccccc2[nH]1 141114 342928213 /nfs/dbraw/zinc/92/82/13/342928213.db2.gz XZHWEHOSQYNGOL-LURJTMIESA-N 0 0 162.192 1.616 50 0 in-vitro ADAARN O=Cc1cccc(OC[C@@H]2CO2)c1 152348 342928225 /nfs/dbraw/zinc/92/82/25/342928225.db2.gz NAVUFVFBPAZJJT-SNVBAGLBSA-N 0 0 178.187 1.277 50 0 ADAARN O=Cc1cccc(OC[C@H]2CO2)c1 152347 342928231 /nfs/dbraw/zinc/92/82/31/342928231.db2.gz NAVUFVFBPAZJJT-JTQLQIEISA-N 0 0 178.187 1.277 50 0 ADAARN CCc1nc(N)sc1C(=O)OC 151051 342928249 /nfs/dbraw/zinc/92/82/49/342928249.db2.gz WCXOJOUWPHIVOU-UHFFFAOYSA-N 0 0 186.236 1.074 50 0 in-vitro ADAARN O=c1s[nH]c2ccccc12 150793 342928264 /nfs/dbraw/zinc/92/82/64/342928264.db2.gz DPBKQJOOSMJCFX-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN Cc1cc(C)c2c(=O)[nH]sc2n1 140610 342928272 /nfs/dbraw/zinc/92/82/72/342928272.db2.gz LXCCCCOECARKEZ-UHFFFAOYSA-N 0 0 180.232 1.601 50 0 in-vitro ADAARN Cc1ccc(CC(N)=S)cc1 144850 342928277 /nfs/dbraw/zinc/92/82/77/342928277.db2.gz NDIXABMZJKQGHJ-UHFFFAOYSA-N 0 0 165.261 1.824 50 0 ADAARN NC(=O)c1nc(Cl)ccc1Cl 139457 342928284 /nfs/dbraw/zinc/92/82/84/342928284.db2.gz RFBSMVHKAFPDKD-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN Cc1ccc(CO)o1 152340 342928338 /nfs/dbraw/zinc/92/83/38/342928338.db2.gz VOZFDEJGHQWZHU-UHFFFAOYSA-N 0 0 112.128 1.080 50 0 in-vitro ADAARN Cc1cc(N)c(N)cc1C 153351 342928519 /nfs/dbraw/zinc/92/85/19/342928519.db2.gz XSZYBMMYQCYIPC-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vivo ADAARN Cc1cc(C=O)oc1C 153224 342928520 /nfs/dbraw/zinc/92/85/20/342928520.db2.gz JPTPEPVCVXGNJM-UHFFFAOYSA-N 0 0 124.139 1.709 50 0 in-vitro ADAARN Cc1cc(C=O)cc(C)c1O 152673 342928584 /nfs/dbraw/zinc/92/85/84/342928584.db2.gz UYGBSRJODQHNLQ-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 biogenic,in-vitro ADAARN NC(=O)c1cc(Cl)ccc1N 152576 342928588 /nfs/dbraw/zinc/92/85/88/342928588.db2.gz DNRVZOZGQHHDAT-UHFFFAOYSA-N 0 0 170.599 1.021 50 0 in-vitro ADAARN NC(=O)c1cc(Cl)nc(Cl)c1 153954 342928591 /nfs/dbraw/zinc/92/85/91/342928591.db2.gz CFYBBFGXTQBLQV-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)cc1Cl 153307 342928592 /nfs/dbraw/zinc/92/85/92/342928592.db2.gz UFBWOBPUOXILAT-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 ADAARN Cc1cc(C)c(NN)c(C)c1 153201 342928598 /nfs/dbraw/zinc/92/85/98/342928598.db2.gz PVKZANLHDRKRQR-UHFFFAOYSA-N 0 0 150.225 1.897 50 0 in-vitro ADAARN Cc1cccc(C)c1C(N)=O 153103 342928600 /nfs/dbraw/zinc/92/86/00/342928600.db2.gz NXDXMSTXCYCUGG-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN Cc1ccc(F)cc1NN 153119 342928639 /nfs/dbraw/zinc/92/86/39/342928639.db2.gz IFKJTZLQRLTAIX-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 in-vitro ADAARN CCOC(=O)Cc1cccc(OC)c1 153283 342928641 /nfs/dbraw/zinc/92/86/41/342928641.db2.gz XXVVNHCWPHMLEZ-UHFFFAOYSA-N 0 0 194.230 1.801 50 0 in-vitro ADAARN Cc1cc(F)ccc1S(C)(=O)=O 154125 342928642 /nfs/dbraw/zinc/92/86/42/342928642.db2.gz XTECWKSRQPLXSE-UHFFFAOYSA-N 0 0 188.223 1.538 50 0 in-vitro ADAARN O=Cc1ccc(C(F)(F)F)nc1 154405 342928648 /nfs/dbraw/zinc/92/86/48/342928648.db2.gz MRPAGRCGPAXOGS-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 ADAARN Cc1cccc(N)c1N 153100 342928655 /nfs/dbraw/zinc/92/86/55/342928655.db2.gz AXNUJYHFQHQZBE-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 in-vitro ADAARN NC(=O)c1ccc(F)c(Cl)c1 152711 342928656 /nfs/dbraw/zinc/92/86/56/342928656.db2.gz AEYMQEMBMKCNEG-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN Cc1ncccc1O 153239 342928666 /nfs/dbraw/zinc/92/86/66/342928666.db2.gz AQSRRZGQRFFFGS-UHFFFAOYSA-N 0 0 109.128 1.096 50 0 biogenic,in-vitro ADAARN NC(=O)c1ccc(C(F)(F)F)nc1 154403 342928679 /nfs/dbraw/zinc/92/86/79/342928679.db2.gz RIKJKWNZUSPCCM-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 in-vitro ADAARN CCC(=O)c1ccc(O)c(C)c1O 155799 342928898 /nfs/dbraw/zinc/92/88/98/342928898.db2.gz VSJSCDVYCXQGAX-UHFFFAOYSA-N 0 0 180.203 1.999 50 0 ADAARN Cc1c(O)cccc1O 154621 342928905 /nfs/dbraw/zinc/92/89/05/342928905.db2.gz ZTMADXFOCUXMJE-UHFFFAOYSA-N 0 0 124.139 1.406 50 0 in-vitro ADAARN O=Cc1ccc(Br)o1 155120 342928951 /nfs/dbraw/zinc/92/89/51/342928951.db2.gz WJTFHWXMITZNHS-UHFFFAOYSA-N 0 0 174.981 1.855 50 0 in-vitro ADAARN CCC(=O)c1ccc(O)cc1O 155598 342928972 /nfs/dbraw/zinc/92/89/72/342928972.db2.gz LLBBBYLDTDJMNU-UHFFFAOYSA-N 0 0 166.176 1.691 50 0 in-vitro ADAARN Cc1cc(N)nn1-c1ccccc1 156118 342928982 /nfs/dbraw/zinc/92/89/82/342928982.db2.gz RRYCYBOUQALXRP-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1ccc(NC(N)=S)c(C)c1 156315 342928986 /nfs/dbraw/zinc/92/89/86/342928986.db2.gz KAGLPYRXTCQWHU-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 in-vitro ADAARN CCc1ncc(C)nc1CC 156048 342928995 /nfs/dbraw/zinc/92/89/95/342928995.db2.gz PSINWXIDJYEXLO-UHFFFAOYSA-N 0 0 150.225 1.910 50 0 endogenous,in-man ADAARN CCc1ccccc1NN 154746 342929005 /nfs/dbraw/zinc/92/90/05/342929005.db2.gz JHPOWXCLWLEKBY-UHFFFAOYSA-N 0 0 136.198 1.535 50 0 in-vitro ADAARN Cc1cccc(C)c1NC(=S)NN 156321 342929016 /nfs/dbraw/zinc/92/90/16/342929016.db2.gz YEOAXWBYZFHOIZ-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 in-vitro ADAARN CC(C)[C@]([NH3+])(C(=O)[O-])c1ccccc1 156309 342929032 /nfs/dbraw/zinc/92/90/32/342929032.db2.gz XAWIYXBFKANEFM-LLVKDONJSA-N 0 0 193.246 1.581 50 0 in-vitro ADAARN CCC(=O)c1cc(O)ccc1O 158042 342929323 /nfs/dbraw/zinc/92/93/23/342929323.db2.gz CFQYIIXIHXUPQT-UHFFFAOYSA-N 0 0 166.176 1.691 50 0 in-vitro ADAARN CCOC(=O)Cc1ccccn1 156953 342929342 /nfs/dbraw/zinc/92/93/42/342929342.db2.gz IUDKTVXSXWAKJO-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 in-vitro ADAARN O=Cc1cccc(F)c1 157155 342929382 /nfs/dbraw/zinc/92/93/82/342929382.db2.gz PIKNVEVCWAAOMJ-UHFFFAOYSA-N 0 0 124.114 1.638 50 0 in-vitro ADAARN C[NH+](C)[C@@H](Cc1ccccc1)C(=O)[O-] 156903 342929408 /nfs/dbraw/zinc/92/94/08/342929408.db2.gz HOGIQTACRLIOHC-JTQLQIEISA-N 0 0 193.246 1.244 50 0 in-vitro ADAARN CCOC(=O)Cc1cccnc1 156955 342929411 /nfs/dbraw/zinc/92/94/11/342929411.db2.gz RPWXYCRIAGBAGY-UHFFFAOYSA-N 0 0 165.192 1.187 50 0 in-vitro ADAARN Cc1cc(C)oc(=O)c1 157749 342929426 /nfs/dbraw/zinc/92/94/26/342929426.db2.gz IXYLIUKQQQXXON-UHFFFAOYSA-N 0 0 124.139 1.257 50 0 ADAARN COc1ccc2c(=O)ccoc2c1 158055 342929436 /nfs/dbraw/zinc/92/94/36/342929436.db2.gz ZIPLCYUNFCYCCT-UHFFFAOYSA-N 0 0 176.171 1.802 50 0 ADAARN NC(=O)c1ccccc1C(F)(F)F 156507 342929441 /nfs/dbraw/zinc/92/94/41/342929441.db2.gz QBAYIBZITZBSFO-UHFFFAOYSA-N 0 0 189.136 1.804 50 0 in-vitro ADAARN c1cncc(C2=NCCC2)c1 159590 342929715 /nfs/dbraw/zinc/92/97/15/342929715.db2.gz DPNGWXJMIILTBS-UHFFFAOYSA-N 0 0 146.193 1.665 50 0 endogenous,in-man ADAARN O=Cc1cccc2c1OCO2 158547 342929680 /nfs/dbraw/zinc/92/96/80/342929680.db2.gz QZMQKPGVXNSITP-UHFFFAOYSA-N 0 0 150.133 1.228 50 0 in-vitro ADAARN S=C1N=NC(c2ccco2)O1 159633 342929691 /nfs/dbraw/zinc/92/96/91/342929691.db2.gz UUBKWODOINKONV-UHFFFAOYSA-N 0 0 168.177 1.618 50 0 in-vitro ADAARN Cc1nn(C)c(C)c1Br 158805 342929695 /nfs/dbraw/zinc/92/96/95/342929695.db2.gz UNTQXOJGXGRHMG-UHFFFAOYSA-N 0 0 189.056 1.799 50 0 in-vitro ADAARN Cc1nn(C)c2sc(CO)cc12 158974 342929699 /nfs/dbraw/zinc/92/96/99/342929699.db2.gz RRJNXBJUHRCXDW-UHFFFAOYSA-N 0 0 182.248 1.436 50 0 ADAARN Cc1nc(-c2cc(CO)no2)cs1 158789 342929706 /nfs/dbraw/zinc/92/97/06/342929706.db2.gz ANQHCDZMYKOBKX-UHFFFAOYSA-N 0 0 196.231 1.599 50 0 in-vitro ADAARN Cc1nc2ccccc2n1N 162421 342930005 /nfs/dbraw/zinc/93/00/05/342930005.db2.gz LUEUYMSSSQJYBN-UHFFFAOYSA-N 0 0 147.181 1.059 50 0 in-vitro ADAARN Cc1ccc([S@](C)=O)cc1 161048 342930041 /nfs/dbraw/zinc/93/00/41/342930041.db2.gz FEVALTJSQBFLEU-SNVBAGLBSA-N 0 0 154.234 1.732 50 0 in-vitro ADAARN CC1(C)[C@H]2C[C@H](O)[C@](C)(O)[C@@H]1C2 161972 342930071 /nfs/dbraw/zinc/93/00/71/342930071.db2.gz MOILFCKRQFQVFS-BDNRQGISSA-N 0 0 170.252 1.164 50 0 in-vitro ADAARN CC(C)NC(=O)C(C)C 160454 342930150 /nfs/dbraw/zinc/93/01/50/342930150.db2.gz IGZDXYHMGWRJAZ-UHFFFAOYSA-N 0 0 129.203 1.167 50 0 ADAARN Cc1ccc2nsnc2c1 162635 342930215 /nfs/dbraw/zinc/93/02/15/342930215.db2.gz XDQJAYFCPRWDOL-UHFFFAOYSA-N 0 0 150.206 2.000 50 0 ADAARN Cc1cccc2nsnc12 162637 342930220 /nfs/dbraw/zinc/93/02/20/342930220.db2.gz IYZKISWGGPKREZ-UHFFFAOYSA-N 0 0 150.206 2.000 50 0 ADAARN Cc1cc(N)n(C(C)(C)C)n1 165168 342930326 /nfs/dbraw/zinc/93/03/26/342930326.db2.gz CMPRMWFPGYBHTQ-UHFFFAOYSA-N 0 0 153.229 1.529 50 0 in-vitro ADAARN Cc1cc(=O)cc(C)o1 163377 342930373 /nfs/dbraw/zinc/93/03/73/342930373.db2.gz VSYFZULSKMFUJJ-UHFFFAOYSA-N 0 0 124.139 1.257 50 0 in-vitro ADAARN Oc1ccc(F)c(F)c1 164811 342930382 /nfs/dbraw/zinc/93/03/82/342930382.db2.gz BNPWVUJOPCGHIK-UHFFFAOYSA-N 0 0 130.093 1.670 50 0 in-vitro ADAARN CN(N)c1ncccc1C(F)(F)F 165264 342930399 /nfs/dbraw/zinc/93/03/99/342930399.db2.gz DCWFZFNVIDBWHB-UHFFFAOYSA-N 0 0 191.156 1.410 50 0 ADAARN CN(N)c1ccc(C(F)(F)F)cn1 165261 342930406 /nfs/dbraw/zinc/93/04/06/342930406.db2.gz LZYILLLQHBJCFB-UHFFFAOYSA-N 0 0 191.156 1.410 50 0 ADAARN Cc1cc(Cl)ccc1NN 164682 342930427 /nfs/dbraw/zinc/93/04/27/342930427.db2.gz YTWVOEWDYZBUNY-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN Cc1ccc2[nH]c(=O)oc2c1 163636 342930432 /nfs/dbraw/zinc/93/04/32/342930432.db2.gz SAQACWOVZKNHSB-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 in-vitro ADAARN Nc1ccc(F)c(F)c1F 164526 342930446 /nfs/dbraw/zinc/93/04/46/342930446.db2.gz WRDGNXCXTDDYBZ-UHFFFAOYSA-N 0 0 147.099 1.686 50 0 in-vitro ADAARN Nc1ccc(Cl)nc1Cl 163268 342930449 /nfs/dbraw/zinc/93/04/49/342930449.db2.gz MJVZSRZTBDMYLX-UHFFFAOYSA-N 0 0 163.007 1.971 50 0 in-vitro ADAARN Cc1ccccc1NC(=S)NN 164194 342930456 /nfs/dbraw/zinc/93/04/56/342930456.db2.gz QCMQZMITIOLXFZ-UHFFFAOYSA-N 0 0 181.264 1.155 50 0 in-vitro ADAARN CN(C)c1cccnc1 163358 342930470 /nfs/dbraw/zinc/93/04/70/342930470.db2.gz JEDHEXUPBRMUMB-UHFFFAOYSA-N 0 0 122.171 1.148 50 0 in-vitro ADAARN Cc1ccc2oc(=O)[nH]c2c1 163634 342930488 /nfs/dbraw/zinc/93/04/88/342930488.db2.gz GBLBFWAKNXWFFS-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 in-vitro ADAARN Cc1ccncc1C1=NC(C)(C)CO1 164916 342930510 /nfs/dbraw/zinc/93/05/10/342930510.db2.gz MWTCTUQKTUNCRO-UHFFFAOYSA-N 0 0 190.246 1.945 50 0 ADAARN Oc1cccc(F)c1 164911 342930516 /nfs/dbraw/zinc/93/05/16/342930516.db2.gz SJTBRFHBXDZMPS-UHFFFAOYSA-N 0 0 112.103 1.531 50 0 ADAARN CC(=O)Nc1cc(C)ccc1O 164616 342930518 /nfs/dbraw/zinc/93/05/18/342930518.db2.gz DSEQJUPGRWESKP-UHFFFAOYSA-N 0 0 165.192 1.659 50 0 ADAARN Cc1ccc2c(c1)OCO2 164506 342930533 /nfs/dbraw/zinc/93/05/33/342930533.db2.gz GHPODDMCSOYWNE-UHFFFAOYSA-N 0 0 136.150 1.724 50 0 in-vitro ADAARN Cc1ccc(N)cc1F 164593 342930536 /nfs/dbraw/zinc/93/05/36/342930536.db2.gz MGRHBBRSAFPBIN-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN Oc1ccc(F)cc1 164463 342930537 /nfs/dbraw/zinc/93/05/37/342930537.db2.gz RHMPLDJJXGPMEX-UHFFFAOYSA-N 0 0 112.103 1.531 50 0 in-vitro ADAARN Cc1nc2ccccc2[nH]1 164607 342930545 /nfs/dbraw/zinc/93/05/45/342930545.db2.gz LDZYRENCLPUXAX-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN C[C@H](O)c1ccco1 164796 342930576 /nfs/dbraw/zinc/93/05/76/342930576.db2.gz UABXUIWIFUZYQK-YFKPBYRVSA-N 0 0 112.128 1.333 50 0 biogenic,in-vitro ADAARN CC1(C)COC(c2cccnc2)=N1 164923 342930579 /nfs/dbraw/zinc/93/05/79/342930579.db2.gz XYABHURTMBEOGW-UHFFFAOYSA-N 0 0 176.219 1.637 50 0 in-vitro ADAARN Cc1ccc(O)c(C)n1 163498 342930588 /nfs/dbraw/zinc/93/05/88/342930588.db2.gz AMQJAKKATFMFTR-UHFFFAOYSA-N 0 0 123.155 1.404 50 0 in-vitro ADAARN Cc1nc(CC(=O)OC(C)C)cs1 165895 342930719 /nfs/dbraw/zinc/93/07/19/342930719.db2.gz OMRPSBRLWKSORS-UHFFFAOYSA-N 0 0 199.275 1.946 50 0 ADAARN NC(=S)c1cccs1 166060 342930753 /nfs/dbraw/zinc/93/07/53/342930753.db2.gz HDXYHAPUCGQOBX-UHFFFAOYSA-N 0 0 143.236 1.382 50 0 in-vitro ADAARN Cc1nc2ccc(N)cc2o1 168180 342930755 /nfs/dbraw/zinc/93/07/55/342930755.db2.gz NNHTUFOCRUBQCF-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN CCc1nc2ccc(N)cc2o1 168189 342930764 /nfs/dbraw/zinc/93/07/64/342930764.db2.gz MHQNGPNKTDZAJV-UHFFFAOYSA-N 0 0 162.192 1.972 50 0 in-vitro ADAARN Cc1cccn2ccnc12 170147 342930772 /nfs/dbraw/zinc/93/07/72/342930772.db2.gz BJZAXTJBEBNEDL-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 ADAARN NC(=O)c1ccc(F)cc1F 167180 342930779 /nfs/dbraw/zinc/93/07/79/342930779.db2.gz KTXFXDMDYZIXSJ-UHFFFAOYSA-N 0 0 157.119 1.064 50 0 in-vitro ADAARN CN1O[C@@H](CO)C[C@@H]1c1ccccc1 168561 342930785 /nfs/dbraw/zinc/93/07/85/342930785.db2.gz GXPUVYUVPAHTIV-GHMZBOCLSA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN Cc1noc(C)c1C(=O)N1CCCC1 165775 342930793 /nfs/dbraw/zinc/93/07/93/342930793.db2.gz VVPTWJKVJGQBRN-UHFFFAOYSA-N 0 0 194.234 1.527 50 0 ADAARN COC(=O)c1c(C)[nH]c(C)c1C=O 165870 342930802 /nfs/dbraw/zinc/93/08/02/342930802.db2.gz OHVCRNQTGBXAPW-UHFFFAOYSA-N 0 0 181.191 1.231 50 0 in-vitro ADAARN Cc1cccc([C@@H]([NH3+])CC(=O)[O-])c1 170077 342930804 /nfs/dbraw/zinc/93/08/04/342930804.db2.gz HMLYKNGYKKJNLC-VIFPVBQESA-N 0 0 179.219 1.470 50 0 in-vitro ADAARN CCc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 166355 342930810 /nfs/dbraw/zinc/93/08/10/342930810.db2.gz CZOSHSPOVINZEF-JTQLQIEISA-N 0 0 193.246 1.724 50 0 ADAARN Cc1ccc(C(N)=O)c(Cl)n1 166508 342930814 /nfs/dbraw/zinc/93/08/14/342930814.db2.gz QFRWKKWOCPTEKS-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 in-vitro ADAARN Cc1ccc(S(C)(=O)=O)cc1 165357 342930821 /nfs/dbraw/zinc/93/08/21/342930821.db2.gz YYDNBUBMBZRNQQ-UHFFFAOYSA-N 0 0 170.233 1.399 50 0 in-vitro ADAARN CCc1nc2cc(N)ccc2o1 168457 342930835 /nfs/dbraw/zinc/93/08/35/342930835.db2.gz CRWOCBCQPVKWLI-UHFFFAOYSA-N 0 0 162.192 1.972 50 0 in-vitro ADAARN CN(C)c1nc(Cl)cc(Cl)n1 168273 342930839 /nfs/dbraw/zinc/93/08/39/342930839.db2.gz PWJNRLSPEYCEMV-UHFFFAOYSA-N 0 0 192.049 1.849 50 0 in-vitro ADAARN COc1ccccc1CON 167860 342930851 /nfs/dbraw/zinc/93/08/51/342930851.db2.gz OOJGDPODQAPHLV-UHFFFAOYSA-N 0 0 153.181 1.086 50 0 in-vitro ADAARN Cc1cccc(C(N)=O)c1C 167077 342930868 /nfs/dbraw/zinc/93/08/68/342930868.db2.gz IZAYISYTIWLBNB-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN Cc1ccc(NNC(N)=S)cc1 166304 342930870 /nfs/dbraw/zinc/93/08/70/342930870.db2.gz ZJZYNGKMVXGCCP-UHFFFAOYSA-N 0 0 181.264 1.155 50 0 in-vitro ADAARN Cc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 169790 342930871 /nfs/dbraw/zinc/93/08/71/342930871.db2.gz XPDAKEOBPKFUAH-SECBINFHSA-N 0 0 179.219 1.470 50 0 in-vitro ADAARN NC(=O)c1ccc(F)cc1Cl 167048 342930873 /nfs/dbraw/zinc/93/08/73/342930873.db2.gz XIQZTMMWBKPFSE-UHFFFAOYSA-N 0 0 173.574 1.578 50 0 in-vitro ADAARN Cc1ccccc1[C@@H]([NH3+])CC(=O)[O-] 170074 342930903 /nfs/dbraw/zinc/93/09/03/342930903.db2.gz GORGZFRGYDIRJA-VIFPVBQESA-N 0 0 179.219 1.470 50 0 in-vitro ADAARN O=Cc1cccn1-c1nccs1 167490 342930918 /nfs/dbraw/zinc/93/09/18/342930918.db2.gz MJMPLOXIKWGERX-UHFFFAOYSA-N 0 0 178.216 1.746 50 0 in-vitro ADAARN Cc1ccc2nccn2c1 170149 342930919 /nfs/dbraw/zinc/93/09/19/342930919.db2.gz VKVFDPQDGZSLJK-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 in-vitro ADAARN CCc1ccc(CCO)nc1 170285 342931060 /nfs/dbraw/zinc/93/10/60/342931060.db2.gz OUJMXIPHUCDRAS-UHFFFAOYSA-N 0 0 151.209 1.179 50 0 in-vitro ADAARN Cc1ccc(Nc2nnns2)cc1 171878 342931073 /nfs/dbraw/zinc/93/10/73/342931073.db2.gz DRCBZLVTEZFGJZ-UHFFFAOYSA-N 0 0 192.247 1.985 50 0 ADAARN CN1C(=S)SC(C)(C)[C@@H]1NO 225044 342931499 /nfs/dbraw/zinc/93/14/99/342931499.db2.gz JKZDTEJQHQLIEB-SCSAIBSYSA-N 0 0 192.309 1.033 50 0 ADAARN CCC(CC)[C@@H]([NH3+])CC(=O)[O-] 170365 342931097 /nfs/dbraw/zinc/93/10/97/342931097.db2.gz HOPWNSZDCHOHRY-ZETCQYMHSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN CC(C)Oc1ccc(NC(N)=O)cc1 185288 342931109 /nfs/dbraw/zinc/93/11/09/342931109.db2.gz PJOCMQUXXAJFKU-UHFFFAOYSA-N 0 0 194.234 1.964 50 0 ADAARN Cc1cc(=O)c2cc(O)ccc2[nH]1 178002 342931119 /nfs/dbraw/zinc/93/11/19/342931119.db2.gz NAGZLUGXHAFMPW-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 ADAARN Cc1cc(C)c(S(N)(=O)=O)c(C)c1 185211 342931170 /nfs/dbraw/zinc/93/11/70/342931170.db2.gz YECJUZIGFPJWGQ-UHFFFAOYSA-N 0 0 199.275 1.259 50 0 in-vitro ADAARN CCc1nnc(NC(=O)C(C)C)s1 187497 342931195 /nfs/dbraw/zinc/93/11/95/342931195.db2.gz VHMUPKVOVMAYGT-UHFFFAOYSA-N 0 0 199.279 1.695 50 0 ADAARN C[C@]1(c2ccccc2)CNC(=O)C1 177680 342931201 /nfs/dbraw/zinc/93/12/01/342931201.db2.gz JHXOTRGSEUYRHN-LLVKDONJSA-N 0 0 175.231 1.464 50 0 in-vitro ADAARN C[C@@]1(c2ccccc2)CNC(=O)C1 177684 342931209 /nfs/dbraw/zinc/93/12/09/342931209.db2.gz JHXOTRGSEUYRHN-NSHDSACASA-N 0 0 175.231 1.464 50 0 in-vitro ADAARN Cc1noc(-c2ccccc2O)n1 182229 342931211 /nfs/dbraw/zinc/93/12/11/342931211.db2.gz BNZFLGOJGSANMC-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN CC(C)NC(=O)c1ccccc1N 170974 342931248 /nfs/dbraw/zinc/93/12/48/342931248.db2.gz FWQYJOPJMIEKHZ-UHFFFAOYSA-N 0 0 178.235 1.407 50 0 ADAARN COC(=O)c1c(C)cc(O)c(C)c1O 239015 342931948 /nfs/dbraw/zinc/93/19/48/342931948.db2.gz UUQHKWMIDYRWHH-UHFFFAOYSA-N 0 0 196.202 1.501 50 0 biogenic,in-vitro ADAARN CCC(=O)Nc1c(C)n[nH]c1C 187431 342931284 /nfs/dbraw/zinc/93/12/84/342931284.db2.gz XBPWFLWPZXEJBW-UHFFFAOYSA-N 0 0 167.212 1.375 50 0 ADAARN CN1C(=O)CC[C@]1(O)c1ccccc1 209054 342931642 /nfs/dbraw/zinc/93/16/42/342931642.db2.gz YISVUHTYBANBBQ-NSHDSACASA-N 0 0 191.230 1.084 50 0 ADAARN CCc1n[nH]c(=O)c2ccccc12 248788 342931960 /nfs/dbraw/zinc/93/19/60/342931960.db2.gz UIRVNHJZFRDWBP-UHFFFAOYSA-N 0 0 174.203 1.486 50 0 ADAARN CC1=NN(C=O)[C@@H](c2ccccc2)C1 248469 342931974 /nfs/dbraw/zinc/93/19/74/342931974.db2.gz YFOJSMDKYYGQEY-LLVKDONJSA-N 0 0 188.230 1.966 50 0 ADAARN O=Cc1cccc2nccnc12 241386 342931984 /nfs/dbraw/zinc/93/19/84/342931984.db2.gz XNGYMORBKJLAQE-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 in-vitro ADAARN CC1=CC(=O)O[C@@H]1Cc1ccncc1 245425 342932012 /nfs/dbraw/zinc/93/20/12/342932012.db2.gz ATKAXEGZMCDWNV-SNVBAGLBSA-N 0 0 189.214 1.496 50 0 biogenic ADAARN Cc1cc(C)n2nc(C)cc2n1 237624 342932025 /nfs/dbraw/zinc/93/20/25/342932025.db2.gz CMVBAPBWJKFPEA-UHFFFAOYSA-N 0 0 161.208 1.655 50 0 in-vitro ADAARN CCC(=O)Nc1ccccc1O 244298 342932026 /nfs/dbraw/zinc/93/20/26/342932026.db2.gz VIPCILFKUBQRCQ-UHFFFAOYSA-N 0 0 165.192 1.741 50 0 in-vitro ADAARN CCC(=O)n1nc(C)c(NC=O)c1C 242674 342932031 /nfs/dbraw/zinc/93/20/31/342932031.db2.gz WIFIBBOAALGXMY-UHFFFAOYSA-N 0 0 195.222 1.118 50 0 ADAARN CC1=CC(=O)O[C@H]1Cc1ccncc1 245422 342932032 /nfs/dbraw/zinc/93/20/32/342932032.db2.gz ATKAXEGZMCDWNV-JTQLQIEISA-N 0 0 189.214 1.496 50 0 biogenic ADAARN CN(C)C(=O)Oc1cccccc1=O 245203 342932035 /nfs/dbraw/zinc/93/20/35/342932035.db2.gz RVODFEPDMQRXOZ-UHFFFAOYSA-N 0 0 193.202 1.107 50 0 biogenic ADAARN C[C@H](O)/C=C/c1ccncc1 245415 342932081 /nfs/dbraw/zinc/93/20/81/342932081.db2.gz PTUMRDMEAMXLMC-SGJFDWMWSA-N 0 0 149.193 1.476 50 0 ADAARN CCc1ccc(NC(=S)NN)cc1 259192 342932309 /nfs/dbraw/zinc/93/23/09/342932309.db2.gz MXVVZBDSLDIVAW-UHFFFAOYSA-N 0 0 195.291 1.409 50 0 ADAARN Cc1cc(C)c(-n2cnnn2)c(C)c1 270441 342932356 /nfs/dbraw/zinc/93/23/56/342932356.db2.gz OAHZGBQVTKRBNI-UHFFFAOYSA-N 0 0 188.234 1.588 50 0 ADAARN O=c1oc2cc(Cl)ccc2n1CO 265456 342932373 /nfs/dbraw/zinc/93/23/73/342932373.db2.gz PYDBIEBVVJRJRV-UHFFFAOYSA-N 0 0 199.593 1.198 50 0 in-vitro ADAARN Cc1ccccc1N1CCC(=O)N1 270832 342932391 /nfs/dbraw/zinc/93/23/91/342932391.db2.gz VQAMXXXBDNKODW-UHFFFAOYSA-N 0 0 176.219 1.236 50 0 ADAARN Cc1ccc(-n2cnnn2)cc1Cl 275915 342932462 /nfs/dbraw/zinc/93/24/62/342932462.db2.gz NKKKIAZDUPTSKG-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1cc(C)c(CO)c(C)c1CO 270913 342932499 /nfs/dbraw/zinc/93/24/99/342932499.db2.gz NWAIYLFAGPKYBZ-UHFFFAOYSA-N 0 0 180.247 1.596 50 0 ADAARN CC1(C)C[C@@]2(CCO1)CNC(=O)O2 274397 342932543 /nfs/dbraw/zinc/93/25/43/342932543.db2.gz YQESKHSKGLKUOH-VIFPVBQESA-N 0 0 185.223 1.054 50 0 biogenic ADAARN Cc1nc2n(C)c3ccccc3n2n1 266103 342932559 /nfs/dbraw/zinc/93/25/59/342932559.db2.gz MDVNBGVBLPLUJZ-UHFFFAOYSA-N 0 0 186.218 1.529 50 0 ADAARN C[C@H](Cc1ccccc1)NC=O 270442 342932562 /nfs/dbraw/zinc/93/25/62/342932562.db2.gz SGSYPSYCGPLSML-SECBINFHSA-N 0 0 163.220 1.364 50 0 in-man ADAARN c1ccc(CN2CCSCC2)nc1 277731 342932814 /nfs/dbraw/zinc/93/28/14/342932814.db2.gz XDBTZKGSODUZAM-UHFFFAOYSA-N 0 0 194.303 1.630 50 0 ADAARN C[C@H]1SC2(CCCCC2)NC1=O 289628 342932819 /nfs/dbraw/zinc/93/28/19/342932819.db2.gz GOIMKVZSSCCBPG-SSDOTTSWSA-N 0 0 185.292 1.898 50 0 ADAARN Cc1ccc([C@H](C[NH3+])CC(=O)[O-])cc1 297459 342932892 /nfs/dbraw/zinc/93/28/92/342932892.db2.gz MSZRPURXKHMSFF-JTQLQIEISA-N 0 0 193.246 1.512 50 0 ADAARN C[C@H]1S[C@@H](c2ccccc2)NC1=O 289642 342932903 /nfs/dbraw/zinc/93/29/03/342932903.db2.gz LHWYMGUUEPNKPD-XCBNKYQSSA-N 0 0 193.271 1.937 50 0 ADAARN CNC(=O)c1ccc(OC)cc1OC 288296 342932956 /nfs/dbraw/zinc/93/29/56/342932956.db2.gz NWGSFTXRLLNGBI-UHFFFAOYSA-N 0 0 195.218 1.063 50 0 ADAARN CCC(=O)c1c(C)nn(C)c1C 295019 342932968 /nfs/dbraw/zinc/93/29/68/342932968.db2.gz XYCNZUWSRXFCSZ-UHFFFAOYSA-N 0 0 166.224 1.630 50 0 in-vitro ADAARN C[C@H]1S[C@H](c2ccccc2)NC1=O 289639 342932971 /nfs/dbraw/zinc/93/29/71/342932971.db2.gz LHWYMGUUEPNKPD-GMSGAONNSA-N 0 0 193.271 1.937 50 0 ADAARN Cc1cc(C)c(C=O)c(O)c1 330233 342933219 /nfs/dbraw/zinc/93/32/19/342933219.db2.gz QVNGLKIFRNFPQC-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 in-vitro ADAARN Cc1cc(C)[n+]2cccc([O-])c2n1 300827 342933230 /nfs/dbraw/zinc/93/32/30/342933230.db2.gz QQTFUUWRTCNLLD-UHFFFAOYSA-O 0 0 175.211 1.143 50 0 in-vitro ADAARN CCC(C)(C)c1nnc(N)s1 298958 342933255 /nfs/dbraw/zinc/93/32/55/342933255.db2.gz ORIWBDUUQYFUBC-UHFFFAOYSA-N 0 0 171.269 1.808 50 0 in-vitro ADAARN CN(C)c1ccc(C=O)o1 309885 342933260 /nfs/dbraw/zinc/93/32/60/342933260.db2.gz ZLQGITSKRNWIOT-UHFFFAOYSA-N 0 0 139.154 1.158 50 0 in-vitro ADAARN Cc1ccc(CCC(N)=O)o1 301286 342933261 /nfs/dbraw/zinc/93/32/61/342933261.db2.gz NSGUSVDDIZKGQX-UHFFFAOYSA-N 0 0 153.181 1.006 50 0 ADAARN C[NH+](C)Cc1ccc(C(=O)[O-])o1 316386 342933262 /nfs/dbraw/zinc/93/32/62/342933262.db2.gz LLPIDIFMBNAYOD-UHFFFAOYSA-N 0 0 169.180 1.039 50 0 in-vitro ADAARN [O-][n+]1cc(Cl)cc(Cl)c1 331846 342933573 /nfs/dbraw/zinc/93/35/73/342933573.db2.gz RODXBOIDZPQDBH-UHFFFAOYSA-N 0 0 163.991 1.627 50 0 in-vitro ADAARN [O-][n+]1c(Cl)cccc1Cl 331793 342933521 /nfs/dbraw/zinc/93/35/21/342933521.db2.gz RFOMGVDPYLWLOC-UHFFFAOYSA-N 0 0 163.991 1.627 50 0 in-vitro ADAARN Nc1ccc(Cl)nc1 331618 342933523 /nfs/dbraw/zinc/93/35/23/342933523.db2.gz QAJYCQZQLVENRZ-UHFFFAOYSA-N 0 0 128.562 1.317 50 0 ADAARN NC(=O)c1cnc(Cl)cc1Cl 331830 342933547 /nfs/dbraw/zinc/93/35/47/342933547.db2.gz IQVYHPUXNYVYFW-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN COc1ccc(O)c(NC(C)=O)c1 332394 342933560 /nfs/dbraw/zinc/93/35/60/342933560.db2.gz MUPYDVUZRWNTEF-UHFFFAOYSA-N 0 0 181.191 1.359 50 0 ADAARN [O-][n+]1ccccc1-c1ccccc1 331308 342933582 /nfs/dbraw/zinc/93/35/82/342933582.db2.gz MZBZERKDGUOLBE-UHFFFAOYSA-N 0 0 171.199 1.987 50 0 ADAARN Cc1nnc(N)c2ccccc12 331969 342933594 /nfs/dbraw/zinc/93/35/94/342933594.db2.gz AQHQGNYQXCIWDG-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN Oc1cccc2c1NCCC2 332911 342933597 /nfs/dbraw/zinc/93/35/97/342933597.db2.gz WYKWUPMZBGOFOV-UHFFFAOYSA-N 0 0 149.193 1.750 50 0 in-vitro ADAARN CC(C)Nc1cccnc1 331954 342933603 /nfs/dbraw/zinc/93/36/03/342933603.db2.gz KJSHRGNATIWUSZ-UHFFFAOYSA-N 0 0 136.198 1.902 50 0 in-vitro ADAARN Cc1nc2ccccc2nc1N 331180 342933624 /nfs/dbraw/zinc/93/36/24/342933624.db2.gz WGHZDFAULZNZJE-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN c1cncc(C[NH2+]C[C@H]2CCCO2)c1 333223 342933626 /nfs/dbraw/zinc/93/36/26/342933626.db2.gz BLWNGJAZCOFDTM-LLVKDONJSA-N 0 0 192.262 1.350 50 0 in-vitro ADAARN c1cncc(C[NH2+]Cc2cccnc2)c1 333231 342933636 /nfs/dbraw/zinc/93/36/36/342933636.db2.gz FEBQXMFOLRVSGC-UHFFFAOYSA-N 0 0 199.257 1.766 50 0 in-vitro ADAARN CC(=O)Nc1cc(C)ccn1 331098 342933638 /nfs/dbraw/zinc/93/36/38/342933638.db2.gz QGZHGSGLCZEGHA-UHFFFAOYSA-N 0 0 150.181 1.348 50 0 in-vitro ADAARN Cc1cc(C=O)cc(C=O)c1[O-] 332721 342933641 /nfs/dbraw/zinc/93/36/41/342933641.db2.gz VFXLJEVPCAPYPR-UHFFFAOYSA-N 0 0 164.160 1.326 50 0 ADAARN CC(C)n1c(=O)cc(Cl)[nH]c1=O 336305 342933850 /nfs/dbraw/zinc/93/38/50/342933850.db2.gz KGNSZFNQYGWUGX-UHFFFAOYSA-N 0 0 188.614 1.183 50 0 in-vitro ADAARN CN1C(=S)S[C@@H](NO)C1(C)C 333336 342933861 /nfs/dbraw/zinc/93/38/61/342933861.db2.gz JXYKLMIZMNTBPT-SCSAIBSYSA-N 0 0 192.309 1.033 50 0 ADAARN CNC(=O)c1cccs1 335255 342933867 /nfs/dbraw/zinc/93/38/67/342933867.db2.gz JNUIOYAYNFFHTC-UHFFFAOYSA-N 0 0 141.195 1.108 50 0 ADAARN CO[C@@H]1OC(=O)c2ccccc21 334315 342933886 /nfs/dbraw/zinc/93/38/86/342933886.db2.gz OIIJJGAFRGJQSQ-SECBINFHSA-N 0 0 164.160 1.502 50 0 in-vitro ADAARN O=c1[nH]c2ccc(Cl)cc2[nH]c1=O 336490 342933941 /nfs/dbraw/zinc/93/39/41/342933941.db2.gz RNOLFZACEWWIHP-UHFFFAOYSA-N 0 0 196.593 1.694 50 0 in-vivo ADAARN Cc1ccc(C)c(C=O)c1O 334847 342933981 /nfs/dbraw/zinc/93/39/81/342933981.db2.gz WTHUWXPBPNTSHJ-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 in-vitro ADAARN Oc1ccc(Cl)nc1 335761 342933997 /nfs/dbraw/zinc/93/39/97/342933997.db2.gz KVCOOWROABTXDJ-UHFFFAOYSA-N 0 0 129.546 1.441 50 0 in-vitro ADAARN Cc1cc2nncn2nc1Cl 335702 342934020 /nfs/dbraw/zinc/93/40/20/342934020.db2.gz LQPOWKWRTDHADG-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 in-vitro ADAARN Cc1ccc(-n2cc(C=O)cn2)cc1 336350 342934043 /nfs/dbraw/zinc/93/40/43/342934043.db2.gz LFWZUGUMUQRWIU-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN O=c1oc2ccccc2cc1O 336205 342934050 /nfs/dbraw/zinc/93/40/50/342934050.db2.gz MJKVTPMWOKAVMS-UHFFFAOYSA-N 0 0 162.144 1.499 50 0 endogenous,in-man ADAARN Cc1c(C=O)c2ccccn2c1C=O 333930 342934067 /nfs/dbraw/zinc/93/40/67/342934067.db2.gz IKSCDECLYHGNSO-UHFFFAOYSA-N 0 0 187.198 1.873 50 0 in-vitro ADAARN Cc1ccc(N)c(C)n1 335270 342934071 /nfs/dbraw/zinc/93/40/71/342934071.db2.gz WISXXOGOMDYNSN-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN Cc1cscc1C=O 334132 342934099 /nfs/dbraw/zinc/93/40/99/342934099.db2.gz LFXBQQUFGBBKJY-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccc(Cl)nc1 334971 342934132 /nfs/dbraw/zinc/93/41/32/342934132.db2.gz RALGDACVBSBFMU-UHFFFAOYSA-N 0 0 198.653 1.873 50 0 ADAARN Cc1cccc2nc(CO)cn12 337690 342934234 /nfs/dbraw/zinc/93/42/34/342934234.db2.gz BIUQSIPXUVGMHC-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN Cc1ccc(-c2cn(N)c(N)n2)cc1 336889 342934284 /nfs/dbraw/zinc/93/42/84/342934284.db2.gz QPEKNLWXAGQIPS-UHFFFAOYSA-N 0 0 188.234 1.155 50 0 in-vitro ADAARN Cc1cc(=O)[nH]nc1Cl 337144 342934291 /nfs/dbraw/zinc/93/42/91/342934291.db2.gz UGDOVAWXAHZLEV-UHFFFAOYSA-N 0 0 144.561 1.144 50 0 in-vitro ADAARN CNC(=O)c1ccccc1C 336928 342934296 /nfs/dbraw/zinc/93/42/96/342934296.db2.gz OABGZRFNYNFHCS-UHFFFAOYSA-N 0 0 149.193 1.355 50 0 ADAARN CC1=CS(=O)(=O)c2ccc(F)cc21 339103 342934299 /nfs/dbraw/zinc/93/42/99/342934299.db2.gz PXHXTMVDNVEOFK-UHFFFAOYSA-N 0 0 198.218 1.974 50 0 ADAARN CCC(=O)c1ccc(OC)cc1O 336960 342934318 /nfs/dbraw/zinc/93/43/18/342934318.db2.gz MAKZPFSTXDXNJN-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 in-vitro ADAARN CCC(=O)Nc1cc(N)ccc1C 338084 342934340 /nfs/dbraw/zinc/93/43/40/342934340.db2.gz PCPHNZHVBNIIAM-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN CNC(=O)c1cccc(OC)c1 336925 342934349 /nfs/dbraw/zinc/93/43/49/342934349.db2.gz QCUZSRZQGYWQHC-UHFFFAOYSA-N 0 0 165.192 1.055 50 0 ADAARN Cc1cc2c(C)nc(N)nc2o1 343854 342934391 /nfs/dbraw/zinc/93/43/91/342934391.db2.gz MSEVJFYMGKQFNO-UHFFFAOYSA-N 0 0 163.180 1.422 50 0 biogenic,in-vitro ADAARN Cc1nc(-c2ccccn2)cc(=O)[nH]1 343475 342934398 /nfs/dbraw/zinc/93/43/98/342934398.db2.gz GASREVYJGTZKLJ-UHFFFAOYSA-N 0 0 187.202 1.140 50 0 ADAARN Cc1nc2ccccc2n2cnnc12 343928 342934422 /nfs/dbraw/zinc/93/44/22/342934422.db2.gz CSWBESHLLIBAKY-UHFFFAOYSA-N 0 0 184.202 1.586 50 0 ADAARN Cc1ccc2nc(C=O)cn2c1 337614 342934426 /nfs/dbraw/zinc/93/44/26/342934426.db2.gz HKUAEJRVNCGGAX-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 ADAARN Cc1c(N)ccc(N)c1C 337318 342934449 /nfs/dbraw/zinc/93/44/49/342934449.db2.gz GZVVXXLYQIFVCA-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN CNC(=O)c1ccccc1 336927 342934468 /nfs/dbraw/zinc/93/44/68/342934468.db2.gz NCCHARWOCKOHIH-UHFFFAOYSA-N 0 0 135.166 1.046 50 0 biogenic ADAARN Cc1ccc(NC=O)cc1 337958 342934488 /nfs/dbraw/zinc/93/44/88/342934488.db2.gz GRVKDWHXLFEVBP-UHFFFAOYSA-N 0 0 135.166 1.563 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccccc1 337090 342934496 /nfs/dbraw/zinc/93/44/96/342934496.db2.gz INOVPKZAEASFME-UHFFFAOYSA-N 0 0 163.220 1.825 50 0 ADAARN CC1=CC=C[C@@H](C)C(=O)N1 336878 342934498 /nfs/dbraw/zinc/93/44/98/342934498.db2.gz RSWQTXPZPPMXQB-ZCFIWIBFSA-N 0 0 137.182 1.212 50 0 ADAARN Cc1cn2cccc(O)c2n1 337579 342934527 /nfs/dbraw/zinc/93/45/27/342934527.db2.gz QWKYLVGNKWERLC-UHFFFAOYSA-N 0 0 148.165 1.348 50 0 in-vitro ADAARN Cc1n[nH]c2ccccc12 337341 342934533 /nfs/dbraw/zinc/93/45/33/342934533.db2.gz FWOPJXVQGMZKEP-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN C[NH+](C)Cc1ccc(C(=O)[O-])cc1 346196 342934682 /nfs/dbraw/zinc/93/46/82/342934682.db2.gz ABFSTRGQQNSRNH-UHFFFAOYSA-N 0 0 179.219 1.446 50 0 in-vitro ADAARN CCc1ccccc1NC(=O)COC 363460 342934688 /nfs/dbraw/zinc/93/46/88/342934688.db2.gz ZOKKZIKZRJWIAI-UHFFFAOYSA-N 0 0 193.246 1.834 50 0 ADAARN COc1ccc2[nH]c(C=O)cc2c1 346411 342934693 /nfs/dbraw/zinc/93/46/93/342934693.db2.gz IEHXXJMABHGXCG-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 in-vitro ADAARN C[C@H](C(=O)[O-])[N@H+](C)Cc1ccccc1 345754 342934714 /nfs/dbraw/zinc/93/47/14/342934714.db2.gz YEJHUOTUSORYPX-SECBINFHSA-N 0 0 193.246 1.592 50 0 in-vitro ADAARN Cc1ccc(NC(=O)C(C)C)nc1 362589 342934724 /nfs/dbraw/zinc/93/47/24/342934724.db2.gz LAWHNCXSNANZHW-UHFFFAOYSA-N 0 0 178.235 1.985 50 0 ADAARN C[C@H]1NC(=O)N(c2ccccc2)C1=O 349656 342934744 /nfs/dbraw/zinc/93/47/44/342934744.db2.gz BICWSFBFTRDBMN-SSDOTTSWSA-N 0 0 190.202 1.131 50 0 in-vitro ADAARN CN1C(=S)NC(=O)C12CCCCC2 349654 342934751 /nfs/dbraw/zinc/93/47/51/342934751.db2.gz OANRQLIZUJBHSS-UHFFFAOYSA-N 0 0 198.291 1.036 50 0 ADAARN CC1(C)COC2(CCOCC2)OC1 347913 342934769 /nfs/dbraw/zinc/93/47/69/342934769.db2.gz ZOLXERNQQMALFM-UHFFFAOYSA-N 0 0 186.251 1.566 50 0 ADAARN Cc1cc(=O)n2ccsc2n1 344730 342934798 /nfs/dbraw/zinc/93/47/98/342934798.db2.gz XMDSWVYUSVIUCD-UHFFFAOYSA-N 0 0 166.205 1.064 50 0 in-vitro ADAARN Cc1ccc(NS(C)(=O)=O)cc1 362045 342934861 /nfs/dbraw/zinc/93/48/61/342934861.db2.gz JSSIRQJITXDDGR-UHFFFAOYSA-N 0 0 185.248 1.367 50 0 in-vitro ADAARN Cc1cccc(N(C)N)c1 348852 342934872 /nfs/dbraw/zinc/93/48/72/342934872.db2.gz ABANUKHECQXXRH-UHFFFAOYSA-N 0 0 136.198 1.305 50 0 in-vitro ADAARN CCc1nnc(NC(C)=O)s1 344501 342934876 /nfs/dbraw/zinc/93/48/76/342934876.db2.gz HCJDIIZAWQYDNI-UHFFFAOYSA-N 0 0 171.225 1.059 50 0 ADAARN S=C1N=NC(c2ccncc2)O1 345190 342934921 /nfs/dbraw/zinc/93/49/21/342934921.db2.gz TXCXZVFDWQYTIC-UHFFFAOYSA-N 0 0 179.204 1.420 50 0 in-vivo ADAARN Cc1cc2c(ccc3c2no[n+]3[O-])[nH]1 375006 342935132 /nfs/dbraw/zinc/93/51/32/342935132.db2.gz XVIMLBUDPCTAKY-UHFFFAOYSA-N 0 0 189.174 1.251 50 0 ADAARN CN(C)c1ccc(Cl)nn1 380119 342935156 /nfs/dbraw/zinc/93/51/56/342935156.db2.gz APSLTSHWUCNYLS-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN C[NH+](C)CCOC(=O)c1cccs1 375750 342935218 /nfs/dbraw/zinc/93/52/18/342935218.db2.gz ITFVYRDODSBYIW-UHFFFAOYSA-N 0 0 199.275 1.467 50 0 ADAARN Cc1ccc(N)cc1N(C)C 366316 342935246 /nfs/dbraw/zinc/93/52/46/342935246.db2.gz BZFRCCRHMACPGO-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 in-vitro ADAARN CCc1nnc(NC(=O)C2CC2)s1 368541 342935284 /nfs/dbraw/zinc/93/52/84/342935284.db2.gz FHALYQUTRFQOOS-UHFFFAOYSA-N 0 0 197.263 1.449 50 0 ADAARN CCC(=O)Nc1ccc(N)cc1C 367567 342935291 /nfs/dbraw/zinc/93/52/91/342935291.db2.gz XKIFOCOJJXDOAM-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN Cc1nn(-c2ccccc2)cc1C=O 383293 342935328 /nfs/dbraw/zinc/93/53/28/342935328.db2.gz CVCOOKQWHMGEDQ-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1nc2cc(C(=O)[O-])ccc2n1C 376915 342935339 /nfs/dbraw/zinc/93/53/39/342935339.db2.gz YEOZQWRDUXNFTF-UHFFFAOYSA-N 0 0 190.202 1.580 50 0 in-vitro ADAARN Cc1cc(O)ccc1O 388086 342935542 /nfs/dbraw/zinc/93/55/42/342935542.db2.gz CNHDIAIOKMXOLK-UHFFFAOYSA-N 0 0 124.139 1.406 50 0 biogenic,in-vitro ADAARN [O-][n+]1cccc2cccc(O)c21 388136 342935560 /nfs/dbraw/zinc/93/55/60/342935560.db2.gz FJKUOCCQEBLPNX-UHFFFAOYSA-N 0 0 161.160 1.179 50 0 in-vitro ADAARN Cc1ccc(N)cc1N 388039 342935569 /nfs/dbraw/zinc/93/55/69/342935569.db2.gz VOZKAJLKRJDJLL-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 endogenous,in-man ADAARN CN1CCc2ccccc2CC1=O 387121 342935579 /nfs/dbraw/zinc/93/55/79/342935579.db2.gz NAUWUGHLFUVNQH-UHFFFAOYSA-N 0 0 175.231 1.244 50 0 ADAARN Cc1c(N)cccc1N 388289 342935592 /nfs/dbraw/zinc/93/55/92/342935592.db2.gz RLYCRLGLCUXUPO-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 biogenic,in-man ADAARN C[C@H](O)c1ccc(F)cc1 388213 342935594 /nfs/dbraw/zinc/93/55/94/342935594.db2.gz PSDSORRYQPTKSV-LURJTMIESA-N 0 0 140.157 1.879 50 0 in-vitro ADAARN COc1ccccc1OC 388251 342935597 /nfs/dbraw/zinc/93/55/97/342935597.db2.gz ABDKAPXRBAPSQN-UHFFFAOYSA-N 0 0 138.166 1.704 50 0 endogenous,in-man ADAARN Cc1cc(N)ccc1N 388337 342935626 /nfs/dbraw/zinc/93/56/26/342935626.db2.gz OBCSAIDCZQSFQH-UHFFFAOYSA-N 0 0 122.171 1.159 50 0 in-vitro ADAARN Cc1ccc(O)c(N)c1 388269 342935639 /nfs/dbraw/zinc/93/56/39/342935639.db2.gz ZMXYNJXDULEQCK-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vivo ADAARN Cc1cc(O)ccc1N 388268 342935671 /nfs/dbraw/zinc/93/56/71/342935671.db2.gz QGNGOGOOPUYKMC-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN Cc1ccc(F)c(N)c1 388035 342935685 /nfs/dbraw/zinc/93/56/85/342935685.db2.gz QZUXMXZNVAJNSE-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN CNc1ccc(O)cc1 388191 342935710 /nfs/dbraw/zinc/93/57/10/342935710.db2.gz ZFIQGRISGKSVAG-UHFFFAOYSA-N 0 0 123.155 1.434 50 0 in-vitro ADAARN Cc1c(C)c(CO)c(C)c(C)c1CO 388390 342935740 /nfs/dbraw/zinc/93/57/40/342935740.db2.gz KDJOOHBQJRVMIX-UHFFFAOYSA-N 0 0 194.274 1.905 50 0 in-vitro ADAARN Oc1ccc(O)c(Br)c1 388415 342935914 /nfs/dbraw/zinc/93/59/14/342935914.db2.gz REFDOIWRJDGBHY-UHFFFAOYSA-N 0 0 189.008 1.860 50 0 ADAARN Oc1ccc(F)c(F)c1F 389597 342935916 /nfs/dbraw/zinc/93/59/16/342935916.db2.gz IJGSULQFKYOYEU-UHFFFAOYSA-N 0 0 148.083 1.810 50 0 in-vitro ADAARN Cc1cccc(O)c1N 389589 342935918 /nfs/dbraw/zinc/93/59/18/342935918.db2.gz FEDLEBCVFZMHBP-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN CC[C@@H](O)C(=O)OC(C)(C)C 388769 342935928 /nfs/dbraw/zinc/93/59/28/342935928.db2.gz UPRLOYNUXQZAPJ-ZCFIWIBFSA-N 0 0 160.213 1.099 50 0 ADAARN CC(C)OC(=O)c1cccnc1 389488 342935931 /nfs/dbraw/zinc/93/59/31/342935931.db2.gz VSRSQDMWBSKNSF-UHFFFAOYSA-N 0 0 165.192 1.647 50 0 ADAARN COc1ccc(O)cc1OC 388573 342935932 /nfs/dbraw/zinc/93/59/32/342935932.db2.gz SMFFZOQLHYIRDA-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 biogenic,in-vitro ADAARN Cc1cc(C)ncn1 388629 342935933 /nfs/dbraw/zinc/93/59/33/342935933.db2.gz LSBIUXKNVUBKRI-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 ADAARN CC(C)[C@@H](O)C(C)(C)CO 389509 342935940 /nfs/dbraw/zinc/93/59/40/342935940.db2.gz JCTXKRPTIMZBJT-SSDOTTSWSA-N 0 0 146.230 1.022 50 0 ADAARN Cc1cc(N)c(C)cc1N 389587 342935978 /nfs/dbraw/zinc/93/59/78/342935978.db2.gz BWAPJIHJXDYDPW-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN CCC(=O)N1C(=O)OC[C@H]1C(C)C 389576 342935985 /nfs/dbraw/zinc/93/59/85/342935985.db2.gz HOWPHXVPNNPSAZ-ZETCQYMHSA-N 0 0 185.223 1.400 50 0 in-vitro ADAARN COc1ccccc1F 388676 342936000 /nfs/dbraw/zinc/93/60/00/342936000.db2.gz JIXDOBAQOWOUPA-UHFFFAOYSA-N 0 0 126.130 1.834 50 0 in-vitro ADAARN Cc1c(O)ccc(O)c1C 388613 342936009 /nfs/dbraw/zinc/93/60/09/342936009.db2.gz BXJGUBZTZWCMEX-UHFFFAOYSA-N 0 0 138.166 1.715 50 0 in-vitro ADAARN CC(C)[C@H]1CO[C@]2(C)CCC(=O)N12 389570 342936021 /nfs/dbraw/zinc/93/60/21/342936021.db2.gz NUUDVADIQSLTCN-PSASIEDQSA-N 0 0 183.251 1.380 50 0 biogenic ADAARN Cc1cccc(CO)c1N 389567 342936060 /nfs/dbraw/zinc/93/60/60/342936060.db2.gz FWTCWZZOKOBJIR-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN Cc1cc(O)ccc1F 389596 342936086 /nfs/dbraw/zinc/93/60/86/342936086.db2.gz RVYGYYVGWSCWGY-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1cc(Cl)n2ncnc2n1 390840 342936266 /nfs/dbraw/zinc/93/62/66/342936266.db2.gz NOIPEBKPGPZXNR-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN COc1ccccc1CO 391172 342936318 /nfs/dbraw/zinc/93/63/18/342936318.db2.gz WYLYBQSHRJMURN-UHFFFAOYSA-N 0 0 138.166 1.188 50 0 ADAARN CC(C)c1ncc[nH]1 389816 342936348 /nfs/dbraw/zinc/93/63/48/342936348.db2.gz FUOZJYASZOSONT-UHFFFAOYSA-N 0 0 110.160 1.533 50 0 in-vitro ADAARN C[C@]([NH3+])(C(=O)[O-])C1CCCCC1 391632 342936362 /nfs/dbraw/zinc/93/63/62/342936362.db2.gz YXQOVXILWFIANY-SECBINFHSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN CC1(c2ccccn2)OCCO1 391280 342936368 /nfs/dbraw/zinc/93/63/68/342936368.db2.gz PIMOKZUNAGGMDZ-UHFFFAOYSA-N 0 0 165.192 1.301 50 0 ADAARN Cc1cnc2ccccc2n1 391208 342936371 /nfs/dbraw/zinc/93/63/71/342936371.db2.gz ALHUXMDEZNLFTA-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 in-vitro ADAARN CC1(c2ccncc2)OCCO1 392936 342936627 /nfs/dbraw/zinc/93/66/27/342936627.db2.gz XWEWXHJXWXEWTN-UHFFFAOYSA-N 0 0 165.192 1.301 50 0 ADAARN S=c1ncn(-c2ccccc2)[nH]1 392796 342936631 /nfs/dbraw/zinc/93/66/31/342936631.db2.gz OJTPBFMSYXRIJE-UHFFFAOYSA-N 0 0 177.232 1.556 50 0 in-vitro ADAARN CC1=CC(=O)OC(C)(C)O1 391991 342936634 /nfs/dbraw/zinc/93/66/34/342936634.db2.gz XFRBXZCBOYNMJP-UHFFFAOYSA-N 0 0 142.154 1.200 50 0 ADAARN C[NH+](C)[C@](C)(C(=O)[O-])c1ccccc1 393306 342936637 /nfs/dbraw/zinc/93/66/37/342936637.db2.gz JVWZSHDIPVXYQE-NSHDSACASA-N 0 0 193.246 1.548 50 0 biogenic,in-vitro ADAARN Cc1cc[n+](C)c2c([O-])cccc12 392389 342936655 /nfs/dbraw/zinc/93/66/55/342936655.db2.gz KZYMCHYIJDNEFW-UHFFFAOYSA-O 0 0 174.223 1.678 50 0 ADAARN C[C@H](O)c1cccc([C@H](C)O)n1 392928 342936673 /nfs/dbraw/zinc/93/66/73/342936673.db2.gz WLWCQBOYVAIZMF-BQBZGAKWSA-N 0 0 167.208 1.188 50 0 ADAARN Cc1cc(C)c(N)c(C)c1N 391994 342936686 /nfs/dbraw/zinc/93/66/86/342936686.db2.gz ZVDSMYGTJDFNHN-UHFFFAOYSA-N 0 0 150.225 1.776 50 0 in-vitro ADAARN CCC(=O)OC(C)(C)C 391908 342936717 /nfs/dbraw/zinc/93/67/17/342936717.db2.gz JAELLLITIZHOGQ-UHFFFAOYSA-N 0 0 130.187 1.738 50 0 in-vitro ADAARN CCC(CC)C(=O)OC 392618 342936719 /nfs/dbraw/zinc/93/67/19/342936719.db2.gz UNEAEGWIVFZPFI-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 ADAARN CC[C@H](C)C(C)(CO)CO 393572 342936722 /nfs/dbraw/zinc/93/67/22/342936722.db2.gz MSRXHJALEMAKGB-ZETCQYMHSA-N 0 0 146.230 1.023 50 0 ADAARN C[C@H](O)C(=O)OCc1ccccc1 392619 342936728 /nfs/dbraw/zinc/93/67/28/342936728.db2.gz ZYTLPUIDJRKAAM-QMMMGPOBSA-N 0 0 180.203 1.111 50 0 in-vitro ADAARN Cc1ncc(Br)c(N)n1 392459 342936736 /nfs/dbraw/zinc/93/67/36/342936736.db2.gz DJEJUOJXDWVFID-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN Cc1cc2ncn(CO)c2cc1C 393643 342936741 /nfs/dbraw/zinc/93/67/41/342936741.db2.gz PFCNDSQZKWGKTN-UHFFFAOYSA-N 0 0 176.219 1.603 50 0 in-vitro ADAARN C[C@H](O)c1nc2ccccc2o1 392545 342936746 /nfs/dbraw/zinc/93/67/46/342936746.db2.gz VWZPVYDIHHKSEE-LURJTMIESA-N 0 0 163.176 1.881 50 0 in-vitro ADAARN Cc1ccccc1NC(=O)CN(C)C 393023 342936747 /nfs/dbraw/zinc/93/67/47/342936747.db2.gz LMGPVBWLTSZEBK-UHFFFAOYSA-N 0 0 192.262 1.495 50 0 ADAARN CCCC(OC)(OC)OC 391830 342936756 /nfs/dbraw/zinc/93/67/56/342936756.db2.gz JAFMOTJMRSZOJE-UHFFFAOYSA-N 0 0 148.202 1.380 50 0 ADAARN CCOC(=O)C1[C@H](C)CC(=O)C[C@H]1C 392652 342936813 /nfs/dbraw/zinc/93/68/13/342936813.db2.gz LGPCOXKUPUDZCE-HTQZYQBOSA-N 0 0 198.262 1.801 50 0 ADAARN C[C@H](O)c1ccncc1 391917 342936816 /nfs/dbraw/zinc/93/68/16/342936816.db2.gz HVOAMIOKNARIMR-LURJTMIESA-N 0 0 123.155 1.135 50 0 in-vitro ADAARN CCOC(=O)C1[C@@H](C)CC(=O)C[C@@H]1C 392651 342936827 /nfs/dbraw/zinc/93/68/27/342936827.db2.gz LGPCOXKUPUDZCE-YUMQZZPRSA-N 0 0 198.262 1.801 50 0 ADAARN C[C@H]1CCC[C@H](C)N1C=O 394261 342936912 /nfs/dbraw/zinc/93/69/12/342936912.db2.gz ZZSRDYOYTXLWMU-YUMQZZPRSA-N 0 0 141.214 1.406 50 0 ADAARN C[C@H]1CCC[C@@H](C)N1C=O 394259 342936923 /nfs/dbraw/zinc/93/69/23/342936923.db2.gz ZZSRDYOYTXLWMU-OCAPTIKFSA-N 0 0 141.214 1.406 50 0 ADAARN Cc1cc2nc(CCO)[nH]c2cc1C 394033 342936926 /nfs/dbraw/zinc/93/69/26/342936926.db2.gz ANXOROSZGFVMLW-UHFFFAOYSA-N 0 0 190.246 1.715 50 0 in-vitro ADAARN C[C@@H]1CCO[C@@H](C)O1 393648 342936932 /nfs/dbraw/zinc/93/69/32/342936932.db2.gz VREPYGYMOSZTKJ-PHDIDXHHSA-N 0 0 116.160 1.158 50 0 in-vitro ADAARN C[C@H](O)Cc1cccs1 393964 342936945 /nfs/dbraw/zinc/93/69/45/342936945.db2.gz FQOLCQNLKZBNMM-LURJTMIESA-N 0 0 142.223 1.671 50 0 in-vitro ADAARN CN(C)C(=O)Oc1ccccc1 393951 342936977 /nfs/dbraw/zinc/93/69/77/342936977.db2.gz MYOHNZJKOAODMX-UHFFFAOYSA-N 0 0 165.192 1.747 50 0 in-vitro ADAARN CC1=CO[C@](C)(CO)CC1 393882 342936981 /nfs/dbraw/zinc/93/69/81/342936981.db2.gz HNVJQYHJDJMALK-QMMMGPOBSA-N 0 0 142.198 1.452 50 0 ADAARN CCC[C@H](O)[C@@H](C)[C@H](C)O 394286 342936987 /nfs/dbraw/zinc/93/69/87/342936987.db2.gz ZMWAURRHTDCQCX-FXQIFTODSA-N 0 0 146.230 1.164 50 0 ADAARN Cc1cccc(C)c1NC=O 394229 342937001 /nfs/dbraw/zinc/93/70/01/342937001.db2.gz AJLHOOOTXXVJCZ-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 in-vitro ADAARN CCCC1OCCO1 393954 342937042 /nfs/dbraw/zinc/93/70/42/342937042.db2.gz JSDUOUVZQRZOOY-UHFFFAOYSA-N 0 0 116.160 1.159 50 0 in-vitro ADAARN C[C@H]1CSC[C@H](C)O1 393667 342937046 /nfs/dbraw/zinc/93/70/46/342937046.db2.gz OIMWMHIYQYGHIM-WDSKDSINSA-N 0 0 132.228 1.527 50 0 in-vitro ADAARN CCCC1(C)COC(=O)OC1 394175 342937053 /nfs/dbraw/zinc/93/70/53/342937053.db2.gz QPAWSFWKAUAJKW-UHFFFAOYSA-N 0 0 158.197 1.960 50 0 in-vitro ADAARN Cc1cccc(NC(N)=O)c1 394342 342937059 /nfs/dbraw/zinc/93/70/59/342937059.db2.gz UVQVMNIYFXZXCI-UHFFFAOYSA-N 0 0 150.181 1.486 50 0 in-vitro ADAARN Cc1c(O)cc(O)cc1O 394377 342937087 /nfs/dbraw/zinc/93/70/87/342937087.db2.gz BPHYZRNTQNPLFI-UHFFFAOYSA-N 0 0 140.138 1.112 50 0 in-vitro ADAARN Cc1ccc(NC=O)cc1C 394255 342937090 /nfs/dbraw/zinc/93/70/90/342937090.db2.gz HTZTYVPIUUJGKI-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 in-vitro ADAARN CCC(CC)[C@H]1OC(=O)[C@@H](C)O1 394237 342937095 /nfs/dbraw/zinc/93/70/95/342937095.db2.gz SLUHYAVYJOYFIV-HZGVNTEJSA-N 0 0 172.224 1.711 50 0 ADAARN Cc1cccc(NC=O)c1 393707 342937100 /nfs/dbraw/zinc/93/71/00/342937100.db2.gz JPXIYUADQNFRCK-UHFFFAOYSA-N 0 0 135.166 1.563 50 0 in-vitro ADAARN Fc1ccc(C2OCCO2)cc1 394550 342937122 /nfs/dbraw/zinc/93/71/22/342937122.db2.gz BNQMPUFBEBLZGA-UHFFFAOYSA-N 0 0 168.167 1.871 50 0 ADAARN Cc1ccc2[nH]cc(CC(N)=O)c2c1 393977 342937135 /nfs/dbraw/zinc/93/71/35/342937135.db2.gz VQXXRQMLQUGSQL-UHFFFAOYSA-N 0 0 188.230 1.504 50 0 ADAARN C[C@H](O)c1cccnc1 393774 342937171 /nfs/dbraw/zinc/93/71/71/342937171.db2.gz QMDUEBURHKSKDG-LURJTMIESA-N 0 0 123.155 1.135 50 0 in-vitro ADAARN Cc1ccccc1NC=O 393706 342937205 /nfs/dbraw/zinc/93/72/05/342937205.db2.gz ZXTLGJAARBNQGK-UHFFFAOYSA-N 0 0 135.166 1.563 50 0 ADAARN C[C@H]1CCO[C@@H](C)O1 393647 342937235 /nfs/dbraw/zinc/93/72/35/342937235.db2.gz VREPYGYMOSZTKJ-NTSWFWBYSA-N 0 0 116.160 1.158 50 0 in-vitro ADAARN CNC(=O)NC1CCCCC1 395235 342937450 /nfs/dbraw/zinc/93/74/50/342937450.db2.gz YKLDLMXTBHWMPV-UHFFFAOYSA-N 0 0 156.229 1.248 50 0 in-vitro ADAARN CC[C@@](C)(O)CC(C)(C)OC 395049 342937451 /nfs/dbraw/zinc/93/74/51/342937451.db2.gz PDAULZKQVJHNFB-SECBINFHSA-N 0 0 160.257 1.963 50 0 ADAARN CN(C)C(=O)NC1CCCCC1 395234 342937453 /nfs/dbraw/zinc/93/74/53/342937453.db2.gz PZWXYRDNQYUIIU-UHFFFAOYSA-N 0 0 170.256 1.590 50 0 ADAARN CC[C@](C)(O)CC(C)(C)OC 395048 342937464 /nfs/dbraw/zinc/93/74/64/342937464.db2.gz PDAULZKQVJHNFB-VIFPVBQESA-N 0 0 160.257 1.963 50 0 ADAARN CC[C@H]1CCC(=O)O1 394775 342937477 /nfs/dbraw/zinc/93/74/77/342937477.db2.gz JBFHTYHTHYHCDJ-YFKPBYRVSA-N 0 0 114.144 1.102 50 0 endogenous,in-man ADAARN Cc1ccc(NC=O)c(C)c1 394993 342937545 /nfs/dbraw/zinc/93/75/45/342937545.db2.gz JOFDPSBOUCXJCC-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 in-vitro ADAARN CNC(=O)Nc1ccccc1C 395274 342937547 /nfs/dbraw/zinc/93/75/47/342937547.db2.gz YEHMKQZZSLVLEM-UHFFFAOYSA-N 0 0 164.208 1.746 50 0 ADAARN C[C@H](O)CC(=O)c1ccc(O)cc1 394921 342937554 /nfs/dbraw/zinc/93/75/54/342937554.db2.gz VYNGWEOWCIYIDW-ZETCQYMHSA-N 0 0 180.203 1.346 50 0 ADAARN Cc1c[nH]c(=S)[nH]c1=S 399481 342937744 /nfs/dbraw/zinc/93/77/44/342937744.db2.gz KQRLVMSUOWYRHL-UHFFFAOYSA-N 0 0 158.251 1.362 50 0 ADAARN CCc1ccc(NC(N)=O)cc1 396581 342937777 /nfs/dbraw/zinc/93/77/77/342937777.db2.gz PCKCTBMQZSHNNS-UHFFFAOYSA-N 0 0 164.208 1.740 50 0 in-vitro ADAARN CCc1cccc(OC(=O)NC)c1 399076 342937780 /nfs/dbraw/zinc/93/77/80/342937780.db2.gz OVFHLBQEDQHIGJ-UHFFFAOYSA-N 0 0 179.219 1.967 50 0 ADAARN CNC(=O)Oc1ccc(F)cc1 399265 342937794 /nfs/dbraw/zinc/93/77/94/342937794.db2.gz GJDKAAGFLSFKKM-UHFFFAOYSA-N 0 0 169.155 1.544 50 0 ADAARN CCc1ccc(NC=O)cc1 396333 342937800 /nfs/dbraw/zinc/93/78/00/342937800.db2.gz UWAZUCKVQRETQV-UHFFFAOYSA-N 0 0 149.193 1.817 50 0 ADAARN CC1(C)CC(=O)N(c2ccccc2)N1 398486 342937816 /nfs/dbraw/zinc/93/78/16/342937816.db2.gz HXIUYEXGEYYABB-UHFFFAOYSA-N 0 0 190.246 1.707 50 0 ADAARN CC(CO)(CO)Cc1ccccc1 397488 342937827 /nfs/dbraw/zinc/93/78/27/342937827.db2.gz XEDJJCRGHSVDKQ-UHFFFAOYSA-N 0 0 180.247 1.220 50 0 ADAARN COc1ccccc1NC(=O)NO 396766 342937830 /nfs/dbraw/zinc/93/78/30/342937830.db2.gz COMLPHNLUWETPU-UHFFFAOYSA-N 0 0 182.179 1.206 50 0 ADAARN CCc1ccccc1NC(N)=O 396607 342937842 /nfs/dbraw/zinc/93/78/42/342937842.db2.gz JVCAOEDDDQNLJU-UHFFFAOYSA-N 0 0 164.208 1.740 50 0 ADAARN CN1Cc2ccccc2C1=O 397856 342937849 /nfs/dbraw/zinc/93/78/49/342937849.db2.gz JHMBTUMIVBSJFS-UHFFFAOYSA-N 0 0 147.177 1.272 50 0 in-vitro ADAARN Cc1cc(C)cc(NC=O)c1 396399 342937880 /nfs/dbraw/zinc/93/78/80/342937880.db2.gz LCESSMQSEVZGFQ-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 ADAARN CC(C)N1C(=O)c2ccccc2C1=O 397868 342937891 /nfs/dbraw/zinc/93/78/91/342937891.db2.gz VPLDXHDOGVIETL-UHFFFAOYSA-N 0 0 189.214 1.691 50 0 ADAARN Cc1ccc(NC(=O)CCO)cc1 396830 342937892 /nfs/dbraw/zinc/93/78/92/342937892.db2.gz XJWWJAUSBCIWPU-UHFFFAOYSA-N 0 0 179.219 1.316 50 0 ADAARN CNC(=O)Nc1ccc(OC)cc1 396345 342937898 /nfs/dbraw/zinc/93/78/98/342937898.db2.gz OGKWRWBQAFIIQZ-UHFFFAOYSA-N 0 0 180.207 1.447 50 0 ADAARN CNC(=O)c1ccc(F)cc1 398480 342937901 /nfs/dbraw/zinc/93/79/01/342937901.db2.gz PIHJUDHVYWCZLS-UHFFFAOYSA-N 0 0 153.156 1.185 50 0 in-vitro ADAARN CN(C)c1cccc(N)c1 402850 342938193 /nfs/dbraw/zinc/93/81/93/342938193.db2.gz HHSBHVJQXZLIRW-UHFFFAOYSA-N 0 0 136.198 1.335 50 0 in-vitro ADAARN CCC(C)(C)OC(C)=O 400382 342938195 /nfs/dbraw/zinc/93/81/95/342938195.db2.gz JCCIFDCPHCKATH-UHFFFAOYSA-N 0 0 130.187 1.738 50 0 ADAARN Cc1ccc(F)c(O)c1 403180 342938206 /nfs/dbraw/zinc/93/82/06/342938206.db2.gz XEHPMVZYZDQLDN-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN C[C@H]1CC(=O)c2c(O)ccc(O)c21 401188 342938242 /nfs/dbraw/zinc/93/82/42/342938242.db2.gz LCIMOLKNVIKCLU-YFKPBYRVSA-N 0 0 178.187 1.788 50 0 ADAARN C[C@H]1C[C@@H](C)C(=O)CC1=O 401417 342938264 /nfs/dbraw/zinc/93/82/64/342938264.db2.gz WNYCEAPIXKWMNC-OLQVQODUSA-N 0 0 140.182 1.191 50 0 ADAARN CC1(C)C2CCC1(C(N)=O)CC2 400522 342938273 /nfs/dbraw/zinc/93/82/73/342938273.db2.gz PZZFZKFCJVBXSR-UHFFFAOYSA-N 0 0 167.252 1.688 50 0 ADAARN CCC[NH+](CCC)[C@@H](C)C(=O)[O-] 402853 342938299 /nfs/dbraw/zinc/93/82/99/342938299.db2.gz GZRZQYMPUHUFSQ-QMMMGPOBSA-N 0 0 173.256 1.582 50 0 in-vitro ADAARN CC(C)S(=O)(=O)C(C)C 399780 342938350 /nfs/dbraw/zinc/93/83/50/342938350.db2.gz ZDULHUHNYHJYKA-UHFFFAOYSA-N 0 0 150.243 1.218 50 0 ADAARN CCC(=O)c1ccc(OC)c(N)c1 401258 342938354 /nfs/dbraw/zinc/93/83/54/342938354.db2.gz OWBOVOAHVUKNMJ-UHFFFAOYSA-N 0 0 179.219 1.870 50 0 ADAARN CNC(=S)Nc1cccc(F)c1 401931 342938367 /nfs/dbraw/zinc/93/83/67/342938367.db2.gz KBGFPBJKGWAOJR-UHFFFAOYSA-N 0 0 184.239 1.742 50 0 ADAARN Oc1ccc(Cl)c(O)c1 404336 342938460 /nfs/dbraw/zinc/93/84/60/342938460.db2.gz JQVAPEJNIZULEK-UHFFFAOYSA-N 0 0 144.557 1.751 50 0 in-vitro ADAARN Oc1ccc(Br)c(O)c1 404317 342938467 /nfs/dbraw/zinc/93/84/67/342938467.db2.gz MPCCNXGZCOXPMG-UHFFFAOYSA-N 0 0 189.008 1.860 50 0 in-vitro ADAARN CCC(=O)Nc1cccc(N)c1 404200 342938479 /nfs/dbraw/zinc/93/84/79/342938479.db2.gz VGDKCRMZIWPMPW-UHFFFAOYSA-N 0 0 164.208 1.617 50 0 ADAARN Cc1cnc(C)c(Cl)n1 404322 342938490 /nfs/dbraw/zinc/93/84/90/342938490.db2.gz NNBALVIZMGWZHS-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN CCc1ccc(O)cc1O 404411 342938493 /nfs/dbraw/zinc/93/84/93/342938493.db2.gz VGMJYYDKPUPTID-UHFFFAOYSA-N 0 0 138.166 1.660 50 0 biogenic,in-vitro ADAARN Cc1cccnc1F 403518 342938501 /nfs/dbraw/zinc/93/85/01/342938501.db2.gz PHGXUFPYCAWEHK-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 ADAARN Cc1cccc(F)n1 403520 342938503 /nfs/dbraw/zinc/93/85/03/342938503.db2.gz UDMNVTJFUISBFD-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN CC1=CC(=O)O[C@H](C(C)(C)C)O1 404768 342938544 /nfs/dbraw/zinc/93/85/44/342938544.db2.gz HWPXDBBVCANLFT-MRVPVSSYSA-N 0 0 170.208 1.836 50 0 ADAARN C[C@H](O)COc1ccc(F)cc1 403983 342938555 /nfs/dbraw/zinc/93/85/55/342938555.db2.gz RIFIEDWKCIVRQN-ZETCQYMHSA-N 0 0 170.183 1.585 50 0 ADAARN CN(C)c1cccc(CO)c1 404108 342938558 /nfs/dbraw/zinc/93/85/58/342938558.db2.gz YTUXZVSDDHCTBZ-UHFFFAOYSA-N 0 0 151.209 1.245 50 0 in-vitro ADAARN COc1ccccc1N 404293 342938560 /nfs/dbraw/zinc/93/85/60/342938560.db2.gz VMPITZXILSNTON-UHFFFAOYSA-N 0 0 123.155 1.277 50 0 in-vitro ADAARN CCOC(=O)C[C@@H]1CCCCC1=O 404393 342938574 /nfs/dbraw/zinc/93/85/74/342938574.db2.gz ZZWSNYNCRUZSPR-QMMMGPOBSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN Fc1ccc(Br)cn1 403389 342938584 /nfs/dbraw/zinc/93/85/84/342938584.db2.gz MYUQKYGWKHTRPG-UHFFFAOYSA-N 0 0 175.988 1.983 50 0 in-vitro ADAARN C[C@H](O)c1ccc(N)cc1 404058 342938600 /nfs/dbraw/zinc/93/86/00/342938600.db2.gz JDEYBJHOTWGYFE-LURJTMIESA-N 0 0 137.182 1.322 50 0 ADAARN OC1(C2(O)CCCC2)CCCC1 403292 342938619 /nfs/dbraw/zinc/93/86/19/342938619.db2.gz ACAGAKMMNGCNQA-UHFFFAOYSA-N 0 0 170.252 1.597 50 0 ADAARN Cc1nc2cc(Cl)ccc2c(=O)[nH]1 403664 342938635 /nfs/dbraw/zinc/93/86/35/342938635.db2.gz HSXQJNOGRWBTBQ-UHFFFAOYSA-N 0 0 194.621 1.885 50 0 in-vitro ADAARN CC1(C)C(=O)C(C)(C)C1=O 404467 342938647 /nfs/dbraw/zinc/93/86/47/342938647.db2.gz RGCDVHNITQEYPO-UHFFFAOYSA-N 0 0 140.182 1.191 50 0 in-vitro ADAARN Cc1ccnc(F)c1 403519 342938658 /nfs/dbraw/zinc/93/86/58/342938658.db2.gz ZBFAXMKJADVOGH-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN CN(CCO)c1ccccc1 403418 342938663 /nfs/dbraw/zinc/93/86/63/342938663.db2.gz VIIZJXNVVJKISZ-UHFFFAOYSA-N 0 0 151.209 1.115 50 0 in-vitro ADAARN CC(C)NC(=S)NC(C)C 404368 342938721 /nfs/dbraw/zinc/93/87/21/342938721.db2.gz KREOCUNMMFZOOS-UHFFFAOYSA-N 0 0 160.286 1.267 50 0 in-vitro ADAARN Cc1cc(C)c(N)cc1N 406329 342938763 /nfs/dbraw/zinc/93/87/63/342938763.db2.gz DCSSXQMBIGEQGN-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 ADAARN Cc1ccccc1N1C(=O)CNC1=O 406030 342938777 /nfs/dbraw/zinc/93/87/77/342938777.db2.gz QUGHRECTXGOVEQ-UHFFFAOYSA-N 0 0 190.202 1.051 50 0 ADAARN COc1ccccc1CCO 406924 342938789 /nfs/dbraw/zinc/93/87/89/342938789.db2.gz XLDRDNQLEMMNNH-UHFFFAOYSA-N 0 0 152.193 1.230 50 0 in-vitro ADAARN C/C=C/C(OC(C)=O)OC(C)=O 405275 342938832 /nfs/dbraw/zinc/93/88/32/342938832.db2.gz YSKRCULMSHXOLA-SNAWJCMRSA-N 0 0 172.180 1.015 50 0 ADAARN CC(C)OC(=O)c1ccccc1O 406011 342938835 /nfs/dbraw/zinc/93/88/35/342938835.db2.gz YEULQIJMIOWCHB-UHFFFAOYSA-N 0 0 180.203 1.957 50 0 in-vitro ADAARN CC1=CC[C@H](C(C)(C)O)C[C@H]1O 407098 342938850 /nfs/dbraw/zinc/93/88/50/342938850.db2.gz OMDMTHRBGUBUCO-DTWKUNHWSA-N 0 0 170.252 1.475 50 0 in-man ADAARN COc1ccccc1C[C@@H](C)O 407064 342938877 /nfs/dbraw/zinc/93/88/77/342938877.db2.gz ROVATSABYKBNCG-MRVPVSSYSA-N 0 0 166.220 1.619 50 0 in-vitro ADAARN [O-][n+]1ccccc1Br 406973 342938894 /nfs/dbraw/zinc/93/88/94/342938894.db2.gz NJCMNBWUKHLGIC-UHFFFAOYSA-N 0 0 173.997 1.083 50 0 in-vitro ADAARN Cc1c(N)cccc1O 407044 342938905 /nfs/dbraw/zinc/93/89/05/342938905.db2.gz FLROJJGKUKLCAE-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN Cc1c(N)cccc1F 407040 342938926 /nfs/dbraw/zinc/93/89/26/342938926.db2.gz SLDLVGFPFFLYBM-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vivo ADAARN CC[C@@H](C)c1nccnc1OC 407077 342938941 /nfs/dbraw/zinc/93/89/41/342938941.db2.gz QMQDJVIJVPEQHE-SSDOTTSWSA-N 0 0 166.224 1.999 50 0 endogenous,in-man ADAARN C[C@H](c1ccccc1)[C@H]([NH3+])C(=O)[O-] 406112 342938960 /nfs/dbraw/zinc/93/89/60/342938960.db2.gz IRZQDMYEJPNDEN-APPZFPTMSA-N 0 0 179.219 1.202 50 0 biogenic,in-vitro ADAARN Cc1cc(O)cc(C)c1O 406908 342938982 /nfs/dbraw/zinc/93/89/82/342938982.db2.gz SGWZVZZVXOJRAQ-UHFFFAOYSA-N 0 0 138.166 1.715 50 0 endogenous,in-man ADAARN Cc1ccc2[nH]c(=O)[nH]c2c1 406218 342938985 /nfs/dbraw/zinc/93/89/85/342938985.db2.gz CTCHXZUMFHNSHM-UHFFFAOYSA-N 0 0 148.165 1.165 50 0 in-vitro ADAARN CC[C@@H](CO)NC(=O)c1ccccc1 406308 342939002 /nfs/dbraw/zinc/93/90/02/342939002.db2.gz VBJINWBNLPUWPL-JTQLQIEISA-N 0 0 193.246 1.187 50 0 ADAARN CCC(=O)NCc1ccc(OC)cc1 405576 342939004 /nfs/dbraw/zinc/93/90/04/342939004.db2.gz QYMOBEAEFYKMNJ-UHFFFAOYSA-N 0 0 193.246 1.721 50 0 ADAARN C[C@H](O)COCc1ccco1 406016 342939010 /nfs/dbraw/zinc/93/90/10/342939010.db2.gz YVAQESYVWRGTLJ-ZETCQYMHSA-N 0 0 156.181 1.177 50 0 ADAARN CC[C@H](CO)NC(=O)c1ccccc1 406309 342939014 /nfs/dbraw/zinc/93/90/14/342939014.db2.gz VBJINWBNLPUWPL-SNVBAGLBSA-N 0 0 193.246 1.187 50 0 ADAARN CCc1nccnc1C 409274 342939147 /nfs/dbraw/zinc/93/91/47/342939147.db2.gz LNIMMWYNSBZESE-UHFFFAOYSA-N 0 0 122.171 1.347 50 0 endogenous,in-man ADAARN CC(=O)Nc1cccc(OC(C)=O)c1 409570 342939150 /nfs/dbraw/zinc/93/91/50/342939150.db2.gz ONWKGGFEPJUBHK-UHFFFAOYSA-N 0 0 193.202 1.570 50 0 in-vitro ADAARN C[NH+](C)C1(C(=O)[O-])CCCCC1 407580 342939155 /nfs/dbraw/zinc/93/91/55/342939155.db2.gz YKEAIRNDBVZRKZ-UHFFFAOYSA-N 0 0 171.240 1.336 50 0 ADAARN C[NH+](C)Cc1cccs1 409262 342939174 /nfs/dbraw/zinc/93/91/74/342939174.db2.gz DJQUVKALZASWTJ-UHFFFAOYSA-N 0 0 141.239 1.810 50 0 ADAARN CC[C@H](CO)NC(=O)C1CCCCC1 409046 342939179 /nfs/dbraw/zinc/93/91/79/342939179.db2.gz ITMZDQRHUVNMHH-SNVBAGLBSA-N 0 0 199.294 1.454 50 0 ADAARN Cn1c(=NN)sc2ccccc21 409433 342939184 /nfs/dbraw/zinc/93/91/84/342939184.db2.gz PHOLIFLKGONSGY-UHFFFAOYSA-O 0 0 180.256 1.011 50 0 ADAARN Cc1cccc(C(N)=O)c1 409183 342939191 /nfs/dbraw/zinc/93/91/91/342939191.db2.gz WGRPQCFFBRDZFV-UHFFFAOYSA-N 0 0 135.166 1.094 50 0 in-vitro ADAARN Cc1ccc(Cl)cc1NN 409916 342939204 /nfs/dbraw/zinc/93/92/04/342939204.db2.gz XVFXJNWHUFWYMQ-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN Cc1cc(C)n2c(C)cc(=O)n2c1 408011 342939208 /nfs/dbraw/zinc/93/92/08/342939208.db2.gz MPPKMAOPIAAPHZ-UHFFFAOYSA-N 0 0 176.219 1.324 50 0 ADAARN CNC(=O)c1ccc(C)cc1 407936 342939210 /nfs/dbraw/zinc/93/92/10/342939210.db2.gz FZIOOTTWDRFBKU-UHFFFAOYSA-N 0 0 149.193 1.355 50 0 in-vitro ADAARN Cc1c(F)c(F)nc(F)c1F 409327 342939224 /nfs/dbraw/zinc/93/92/24/342939224.db2.gz VMJPFTHPDLREJZ-UHFFFAOYSA-N 0 0 165.089 1.946 50 0 in-vitro ADAARN CCC(=O)OCC(C)C 409359 342939232 /nfs/dbraw/zinc/93/92/32/342939232.db2.gz FZXRXKLUIMKDEL-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 endogenous,in-man ADAARN CCc1nccnc1OC 409299 342939247 /nfs/dbraw/zinc/93/92/47/342939247.db2.gz DPCILIMHENXHQX-UHFFFAOYSA-N 0 0 138.170 1.048 50 0 endogenous,in-man ADAARN Cc1ccccc1C(N)=O 409184 342939249 /nfs/dbraw/zinc/93/92/49/342939249.db2.gz XXUNIGZDNWWYED-UHFFFAOYSA-N 0 0 135.166 1.094 50 0 in-vitro ADAARN CCC(=O)N(CC)CC 409325 342939254 /nfs/dbraw/zinc/93/92/54/342939254.db2.gz YKOQQFDCCBKROY-UHFFFAOYSA-N 0 0 129.203 1.265 50 0 ADAARN CCCc1nccnc1C 409241 342939267 /nfs/dbraw/zinc/93/92/67/342939267.db2.gz XAWKNALRUSOTOY-UHFFFAOYSA-N 0 0 136.198 1.738 50 0 endogenous,in-man ADAARN CCC(CC)(C(=O)OC)C(=O)OC 407111 342939289 /nfs/dbraw/zinc/93/92/89/342939289.db2.gz AYBLPISRXMEMBV-UHFFFAOYSA-N 0 0 188.223 1.139 50 0 ADAARN Cc1cccc2nccnc12 409219 342939295 /nfs/dbraw/zinc/93/92/95/342939295.db2.gz CQLOYHZZZCWHSG-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 endogenous,in-man ADAARN Cc1c(N)c(C)c(N)c(C)c1N 409668 342939306 /nfs/dbraw/zinc/93/93/06/342939306.db2.gz SBLBKLRRAALOAA-UHFFFAOYSA-N 0 0 165.240 1.358 50 0 in-vitro ADAARN Cc1ccc(N2CCNC2=O)cc1 408146 342939316 /nfs/dbraw/zinc/93/93/16/342939316.db2.gz LSWJWPBPAYSCJF-UHFFFAOYSA-N 0 0 176.219 1.525 50 0 ADAARN COc1ccccc1N1CCNC1=O 408081 342939322 /nfs/dbraw/zinc/93/93/22/342939322.db2.gz PCHATQNMMNNTMY-UHFFFAOYSA-N 0 0 192.218 1.225 50 0 ADAARN Fc1cc(F)c(F)nc1F 409383 342939340 /nfs/dbraw/zinc/93/93/40/342939340.db2.gz HWIPMBCMGVXOKN-UHFFFAOYSA-N 0 0 151.062 1.638 50 0 in-vitro ADAARN Cc1cnc(N)nc1Cl 408844 342939352 /nfs/dbraw/zinc/93/93/52/342939352.db2.gz UDBZUFZWXJJBAL-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1ccc(CC(N)=O)cc1 410146 342939472 /nfs/dbraw/zinc/93/94/72/342939472.db2.gz NMQPIBPZSLMCFI-UHFFFAOYSA-N 0 0 149.193 1.023 50 0 ADAARN Cc1cc(N(C)C)cc(C)[n+]1[O-] 446408 342939497 /nfs/dbraw/zinc/93/94/97/342939497.db2.gz DTQNFXAUQKZMPR-UHFFFAOYSA-N 0 0 166.224 1.003 50 0 ADAARN Cc1cccc(N2CCNC2=O)c1 410045 342939531 /nfs/dbraw/zinc/93/95/31/342939531.db2.gz PGTOGOCRLGQJNM-UHFFFAOYSA-N 0 0 176.219 1.525 50 0 ADAARN CNC(=O)c1cc(Cl)ccc1OC 443544 342939555 /nfs/dbraw/zinc/93/95/55/342939555.db2.gz HQBVSMNWTLFEKD-UHFFFAOYSA-N 0 0 199.637 1.708 50 0 ADAARN Cc1ccc(NN2CCOC2=O)cc1 480283 342939563 /nfs/dbraw/zinc/93/95/63/342939563.db2.gz QLMYXYRDWSAGTP-UHFFFAOYSA-N 0 0 192.218 1.774 50 0 ADAARN CC(=O)Nc1ccc2c(c1)C(=O)OC2 480622 342939578 /nfs/dbraw/zinc/93/95/78/342939578.db2.gz CLPDGZLMLHDCOY-UHFFFAOYSA-N 0 0 191.186 1.315 50 0 ADAARN CCC(=O)c1ccco1 410301 342939597 /nfs/dbraw/zinc/93/95/97/342939597.db2.gz HCPORNAVHSWTOJ-UHFFFAOYSA-N 0 0 124.139 1.872 50 0 endogenous,in-man ADAARN c1cnc2c(-n3cnnn3)cccc2c1 414646 342939605 /nfs/dbraw/zinc/93/96/05/342939605.db2.gz ZDBCVOIZTAVVGQ-UHFFFAOYSA-N 0 0 197.201 1.211 50 0 ADAARN Cc1nc(=O)c2cc(C)sc2[nH]1 481713 342939626 /nfs/dbraw/zinc/93/96/26/342939626.db2.gz UZIACMXTVRDBAY-UHFFFAOYSA-N 0 0 180.232 1.601 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(SCC(C)C)n1 432619 342939631 /nfs/dbraw/zinc/93/96/31/342939631.db2.gz AYCIOBCBURESRU-UHFFFAOYSA-N 0 0 198.291 1.826 50 0 ADAARN CC[C@H](C)NC(=O)c1cc(C)on1 426259 342939642 /nfs/dbraw/zinc/93/96/42/342939642.db2.gz LMHBUWLXLODMJH-LURJTMIESA-N 0 0 182.223 1.511 50 0 ADAARN Cc1cccc(NC(N)=O)c1C 410145 342939645 /nfs/dbraw/zinc/93/96/45/342939645.db2.gz FZAKKMJTXLAJEQ-UHFFFAOYSA-N 0 0 164.208 1.794 50 0 in-vitro ADAARN CC[C@H](C)C(=O)Nc1nnc(C)s1 477658 342939655 /nfs/dbraw/zinc/93/96/55/342939655.db2.gz ITJJQRRAKAXBSE-YFKPBYRVSA-N 0 0 199.279 1.831 50 0 ADAARN Cc1nn(-c2ccccc2)c(N)c1N 439601 342939678 /nfs/dbraw/zinc/93/96/78/342939678.db2.gz JSVCLRZBHIRDNZ-UHFFFAOYSA-N 0 0 188.234 1.345 50 0 in-vitro ADAARN CC(C)n1nnc2ccccc2c1=O 482074 342939690 /nfs/dbraw/zinc/93/96/90/342939690.db2.gz YDSIMHXQKSAODI-UHFFFAOYSA-N 0 0 189.218 1.372 50 0 ADAARN Cc1cc(C(=O)NCC(C)C)no1 426260 342939732 /nfs/dbraw/zinc/93/97/32/342939732.db2.gz NMKLZIWEEVNMOM-UHFFFAOYSA-N 0 0 182.223 1.369 50 0 ADAARN CC1(c2cccc(N)c2)OCCO1 410272 342939734 /nfs/dbraw/zinc/93/97/34/342939734.db2.gz ZXMQVZUQYHIOKO-UHFFFAOYSA-N 0 0 179.219 1.488 50 0 in-vitro ADAARN Cc1ccc2[nH]c(=O)c(CO)cc2c1 421644 342939735 /nfs/dbraw/zinc/93/97/35/342939735.db2.gz OUIFZEBNTZNFRW-UHFFFAOYSA-N 0 0 189.214 1.329 50 0 ADAARN Cc1ccc(C(=O)C(C)(C)NO)cc1 444428 342939737 /nfs/dbraw/zinc/93/97/37/342939737.db2.gz VGFCWZWDZURBCK-UHFFFAOYSA-N 0 0 193.246 1.935 50 0 ADAARN CC(C)NC(=O)Cc1cccs1 477530 342939740 /nfs/dbraw/zinc/93/97/40/342939740.db2.gz VNFYGDQPCTUHFA-UHFFFAOYSA-N 0 0 183.276 1.815 50 0 ADAARN Cc1nc2cc(O)ccc2n1C 500651 342939881 /nfs/dbraw/zinc/93/98/81/342939881.db2.gz ADMVTZCMOLFYCM-UHFFFAOYSA-N 0 0 162.192 1.587 50 0 in-vitro ADAARN C=Cc1c(C)noc1C 493097 342939889 /nfs/dbraw/zinc/93/98/89/342939889.db2.gz RYIHZFZTDJNDGM-UHFFFAOYSA-N 0 0 123.155 1.934 50 0 ADAARN COC(=O)c1c(C)[nH]c(C(C)=O)c1C 493972 342939891 /nfs/dbraw/zinc/93/98/91/342939891.db2.gz ISPUHNBBDLEMTL-UHFFFAOYSA-N 0 0 195.218 1.621 50 0 in-vitro ADAARN CC(C)N(O)C(=O)NC(C)(C)C 493034 342939960 /nfs/dbraw/zinc/93/99/60/342939960.db2.gz PDTHWTHOOCNIRK-UHFFFAOYSA-N 0 0 174.244 1.594 50 0 ADAARN CC(C)Nc1ncnc2nc[nH]c12 489896 342939966 /nfs/dbraw/zinc/93/99/66/342939966.db2.gz PEBFHJTVTOEWIX-UHFFFAOYSA-N 0 0 177.211 1.173 50 0 in-vitro ADAARN Cc1nnc(NC(=O)C2CC2)s1 483454 342939987 /nfs/dbraw/zinc/93/99/87/342939987.db2.gz ZHZTUYQRXCXXHI-UHFFFAOYSA-N 0 0 183.236 1.195 50 0 ADAARN C[C@H](O)/C=C/c1ccccn1 492938 342939993 /nfs/dbraw/zinc/93/99/93/342939993.db2.gz ZNQLIHBCMOTDLX-GJIOHYHPSA-N 0 0 149.193 1.476 50 0 ADAARN CNC(=O)c1cccc(OC)c1OC 496522 342940011 /nfs/dbraw/zinc/94/00/11/342940011.db2.gz RIQTZMIJPBWKOF-UHFFFAOYSA-N 0 0 195.218 1.063 50 0 ADAARN C[C@@]12CCCC[C@@H]1N(O)CN2O 492856 342940017 /nfs/dbraw/zinc/94/00/17/342940017.db2.gz JKYWLAHAGCBMLE-JGVFFNPUSA-N 0 0 172.228 1.041 50 0 ADAARN CC[C@@]1(C)C[C@H](C(N)=S)CCO1 495708 342940022 /nfs/dbraw/zinc/94/00/22/342940022.db2.gz NHIYLBXZECILLA-APPZFPTMSA-N 0 0 187.308 1.868 50 0 ADAARN Cc1nnc2ccc(Cl)nn12 494924 342940026 /nfs/dbraw/zinc/94/00/26/342940026.db2.gz NHLQOVMOYMLRHE-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN NC(=S)N1CCc2ccccc21 500435 342940032 /nfs/dbraw/zinc/94/00/32/342940032.db2.gz ROLMZSGSTGOPGN-UHFFFAOYSA-N 0 0 178.260 1.293 50 0 in-vitro ADAARN C[C@H](O)c1nc2ccccc2n1C 492385 342940058 /nfs/dbraw/zinc/94/00/58/342940058.db2.gz HXNWGBPRRHESCL-ZETCQYMHSA-N 0 0 176.219 1.627 50 0 in-vitro ADAARN Cc1ccc(C(=O)n2cccn2)o1 483113 342940072 /nfs/dbraw/zinc/94/00/72/342940072.db2.gz GKJHERATLZFAMU-UHFFFAOYSA-N 0 0 176.175 1.473 50 0 ADAARN CCC(=O)c1ccc(O)c(OC)c1 494463 342940078 /nfs/dbraw/zinc/94/00/78/342940078.db2.gz FBGXENQFSMMBNY-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 biogenic ADAARN CC[C@]1(C)C[C@H](C(N)=S)CCO1 495709 342940088 /nfs/dbraw/zinc/94/00/88/342940088.db2.gz NHIYLBXZECILLA-VXNVDRBHSA-N 0 0 187.308 1.868 50 0 ADAARN CC1=NN[C@H](c2ccc(O)cc2)C1 499229 342940096 /nfs/dbraw/zinc/94/00/96/342940096.db2.gz WQUIQKJEEQNJGN-JTQLQIEISA-N 0 0 176.219 1.803 50 0 ADAARN COC(=O)c1c(C)c[nH]c1C 494364 342940107 /nfs/dbraw/zinc/94/01/07/342940107.db2.gz WTRAMBVKRHNQQU-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 in-vitro ADAARN Cc1ccc2nnc(Cl)n2n1 494674 342940120 /nfs/dbraw/zinc/94/01/20/342940120.db2.gz NLSOOCAKGQUMNE-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN Cc1nnc2ccc(NC(C)C)nn12 501863 342940271 /nfs/dbraw/zinc/94/02/71/342940271.db2.gz QKMCBMKMXYBGSP-UHFFFAOYSA-N 0 0 191.238 1.253 50 0 ADAARN Cc1ccc(C)c(C(N)=O)c1 514759 342940288 /nfs/dbraw/zinc/94/02/88/342940288.db2.gz GOEASVSGVVOTLQ-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN C[N@@H+]1CCCC[C@H]1c1cccnc1N 517178 342940295 /nfs/dbraw/zinc/94/02/95/342940295.db2.gz LQJOLYZSAPOTEH-JTQLQIEISA-N 0 0 191.278 1.821 50 0 biogenic ADAARN CN(O)c1ccc(C=O)cc1 507413 342940301 /nfs/dbraw/zinc/94/03/01/342940301.db2.gz AGYYDHTUGPTOLD-UHFFFAOYSA-N 0 0 151.165 1.325 50 0 ADAARN Cc1nc(N)nc2c1[C@H]1[C@@H](C2)C1(C)C 517520 342940312 /nfs/dbraw/zinc/94/03/12/342940312.db2.gz FJUHTAMFHRJTAR-HZGVNTEJSA-N 0 0 189.262 1.663 50 0 biogenic ADAARN CNC(=O)CCc1ccc(OC)cc1 501018 342940342 /nfs/dbraw/zinc/94/03/42/342940342.db2.gz IEXHTZBXGCZDPW-UHFFFAOYSA-N 0 0 193.246 1.374 50 0 ADAARN CC[C@@H](O)c1ccc(O)c(OC)c1 518379 342940385 /nfs/dbraw/zinc/94/03/85/342940385.db2.gz HDHXMZVCZFGENR-MRVPVSSYSA-N 0 0 182.219 1.844 50 0 biogenic ADAARN CCC(=O)Nc1ccccc1C(N)=O 513609 342940394 /nfs/dbraw/zinc/94/03/94/342940394.db2.gz ZGHPOHVCFWVZBU-UHFFFAOYSA-N 0 0 192.218 1.134 50 0 ADAARN C[N@@H+]1CCCC[C@@H]1c1cccnc1N 517180 342940407 /nfs/dbraw/zinc/94/04/07/342940407.db2.gz LQJOLYZSAPOTEH-SNVBAGLBSA-N 0 0 191.278 1.821 50 0 biogenic ADAARN Nc1ccc(N)c2ncccc12 506172 342940417 /nfs/dbraw/zinc/94/04/17/342940417.db2.gz JYFRBECAJLHOEK-UHFFFAOYSA-N 0 0 159.192 1.399 50 0 ADAARN Cc1ccc(C)c(OCC(N)=O)c1 508854 342940424 /nfs/dbraw/zinc/94/04/24/342940424.db2.gz ULRHANCBHWLRPM-UHFFFAOYSA-N 0 0 179.219 1.168 50 0 ADAARN CCc1nc2ccccc2c(=O)o1 518736 342940429 /nfs/dbraw/zinc/94/04/29/342940429.db2.gz FSLNYVWFIGYFSY-UHFFFAOYSA-N 0 0 175.187 1.750 50 0 ADAARN C[C@H](O)CCc1ccc(O)cc1 506563 342940468 /nfs/dbraw/zinc/94/04/68/342940468.db2.gz SFUCGABQOMYVJW-QMMMGPOBSA-N 0 0 166.220 1.706 50 0 biogenic,in-vitro ADAARN Cc1ccc2[nH]c([C@H](C)O)nc2c1 514001 342940475 /nfs/dbraw/zinc/94/04/75/342940475.db2.gz PMZZBUJEPJUANN-ZETCQYMHSA-N 0 0 176.219 1.925 50 0 ADAARN Cc1ccc2[nH]c([C@@H](C)O)nc2c1 514000 342940482 /nfs/dbraw/zinc/94/04/82/342940482.db2.gz PMZZBUJEPJUANN-SSDOTTSWSA-N 0 0 176.219 1.925 50 0 ADAARN CC[C@H](O)c1ccc(O)c(OC)c1 518378 342940487 /nfs/dbraw/zinc/94/04/87/342940487.db2.gz HDHXMZVCZFGENR-QMMMGPOBSA-N 0 0 182.219 1.844 50 0 biogenic ADAARN CNC(=O)c1ccc(C)cc1C 514673 342940490 /nfs/dbraw/zinc/94/04/90/342940490.db2.gz HZLHGEXSJCRLKS-UHFFFAOYSA-N 0 0 163.220 1.663 50 0 ADAARN CCC(=O)c1ccc(OC)c(O)c1 507374 342940496 /nfs/dbraw/zinc/94/04/96/342940496.db2.gz JMMMUJOPZNLRTB-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 ADAARN OC1(CCCC2(O)CC2)CC1 502094 342940512 /nfs/dbraw/zinc/94/05/12/342940512.db2.gz PGOVYTHYBWUTKN-UHFFFAOYSA-N 0 0 156.225 1.207 50 0 ADAARN Cc1nnc(C)c2c(C)n(N)c(C)c12 509423 342940516 /nfs/dbraw/zinc/94/05/16/342940516.db2.gz OOGFRVWKQVWDAP-UHFFFAOYSA-N 0 0 190.250 1.379 50 0 ADAARN CNC(=O)CCC1CCCC1 505430 342940523 /nfs/dbraw/zinc/94/05/23/342940523.db2.gz XZWUEMNZTBFKMI-UHFFFAOYSA-N 0 0 155.241 1.703 50 0 ADAARN Cc1cc(C=O)c(C)o1 562179 342940673 /nfs/dbraw/zinc/94/06/73/342940673.db2.gz RIMWBHRVGAHGNE-UHFFFAOYSA-N 0 0 124.139 1.709 50 0 in-vitro ADAARN Cc1ccc(/C=C/C(N)=O)o1 525346 342940674 /nfs/dbraw/zinc/94/06/74/342940674.db2.gz ONDXPOIHPAJAGA-SNAWJCMRSA-N 0 0 151.165 1.087 50 0 ADAARN CNC(=O)/C=C/c1ccc(F)cc1 555145 342940677 /nfs/dbraw/zinc/94/06/77/342940677.db2.gz AUSODVSUTBLBCM-QPJJXVBHSA-N 0 0 179.194 1.585 50 0 ADAARN Cc1nc(N)nc2ccccc12 548469 342940711 /nfs/dbraw/zinc/94/07/11/342940711.db2.gz RWDYNDCLJPWKJU-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN Cc1ccc(N)c2oc(=O)ccc12 519684 342940721 /nfs/dbraw/zinc/94/07/21/342940721.db2.gz CSORTRYDZXKCDV-UHFFFAOYSA-N 0 0 175.187 1.684 50 0 biogenic ADAARN Cc1nc(N)nc2nc3ccccc3n12 533776 342940724 /nfs/dbraw/zinc/94/07/24/342940724.db2.gz JYUMVHXSEQXABG-UHFFFAOYSA-N 0 0 199.217 1.168 50 0 in-vitro ADAARN Cc1cc(C)nc(N(C)C#N)n1 554693 342940730 /nfs/dbraw/zinc/94/07/30/342940730.db2.gz PTFORXAXIDVQDW-UHFFFAOYSA-N 0 0 162.196 1.011 50 0 ADAARN CC(C)O[P@](C)(=O)C(N)=O 550440 342940758 /nfs/dbraw/zinc/94/07/58/342940758.db2.gz QGZAOIXWYOEAFN-JTQLQIEISA-N 0 0 165.129 1.398 50 0 ADAARN CC(C)O[P@@](C)(=O)C(N)=O 550441 342940772 /nfs/dbraw/zinc/94/07/72/342940772.db2.gz QGZAOIXWYOEAFN-SNVBAGLBSA-N 0 0 165.129 1.398 50 0 ADAARN CC[C@H](C)C(=O)Nc1cc(C)on1 551268 342940785 /nfs/dbraw/zinc/94/07/85/342940785.db2.gz PLBXGKGBIWQKSK-LURJTMIESA-N 0 0 182.223 1.968 50 0 ADAARN CNC(=O)c1cc2ccccc2o1 535370 342940791 /nfs/dbraw/zinc/94/07/91/342940791.db2.gz WTBNLIYCUGYIRG-UHFFFAOYSA-N 0 0 175.187 1.792 50 0 ADAARN CCC(=O)NN1CCc2ccccc21 522841 342940824 /nfs/dbraw/zinc/94/08/24/342940824.db2.gz YLSGLUUIIVLUGN-UHFFFAOYSA-N 0 0 190.246 1.490 50 0 ADAARN CCc1cc2c(=NN)nc[nH]c2s1 552074 342940851 /nfs/dbraw/zinc/94/08/51/342940851.db2.gz BNTVYPPAVREZHM-UHFFFAOYSA-N 0 0 194.263 1.539 50 0 in-vitro ADAARN Cc1ccc(/C=C/C(N)=O)cc1 580674 342941074 /nfs/dbraw/zinc/94/10/74/342941074.db2.gz JSFIMWWDJRWMHJ-VOTSOKGWSA-N 0 0 161.204 1.494 50 0 ADAARN NC(=S)Cc1c[nH]c2ccccc12 752026 342941111 /nfs/dbraw/zinc/94/11/11/342941111.db2.gz WMUAHAJSNVMGRH-UHFFFAOYSA-N 0 0 190.271 1.997 50 0 ADAARN C[C@H](c1ccccc1)N1CC(O)C1 771813 342941132 /nfs/dbraw/zinc/94/11/32/342941132.db2.gz DILWWMFEHWWBCX-SECBINFHSA-N 0 0 177.247 1.424 50 0 ADAARN CCC(=O)n1nnc2ccccc21 578563 342941138 /nfs/dbraw/zinc/94/11/38/342941138.db2.gz BIKSHPLWNCZDNW-UHFFFAOYSA-N 0 0 175.191 1.482 50 0 ADAARN CNC(=O)c1cccc(C)c1 579311 342941178 /nfs/dbraw/zinc/94/11/78/342941178.db2.gz WKSODUAHKWBHQZ-UHFFFAOYSA-N 0 0 149.193 1.355 50 0 ADAARN Cc1ccc(OCC(N)=O)c(C)c1 577625 342941180 /nfs/dbraw/zinc/94/11/80/342941180.db2.gz MUVFMFQHUYTRER-UHFFFAOYSA-N 0 0 179.219 1.168 50 0 ADAARN Cc1cc(C(N)=O)c(C)s1 758141 342941191 /nfs/dbraw/zinc/94/11/91/342941191.db2.gz HHMQSHIONIRFLZ-UHFFFAOYSA-N 0 0 155.222 1.464 50 0 ADAARN CCC(=O)Nc1ccc(N)cc1OC 569983 342941197 /nfs/dbraw/zinc/94/11/97/342941197.db2.gz MZWSGDHOSFVXCS-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 in-vitro ADAARN CC[C@@H](Oc1ccccc1)C(=O)NC 580047 342941203 /nfs/dbraw/zinc/94/12/03/342941203.db2.gz VMCOSERGPCMDMO-SNVBAGLBSA-N 0 0 193.246 1.590 50 0 ADAARN Cc1cccc(C(=O)N(C)C)c1 579322 342941205 /nfs/dbraw/zinc/94/12/05/342941205.db2.gz SWYVHBPXKKDGLL-UHFFFAOYSA-N 0 0 163.220 1.697 50 0 in-vitro ADAARN CCn1c(C=O)nc2ccccc21 572742 342941218 /nfs/dbraw/zinc/94/12/18/342941218.db2.gz ZIOUQTZLLSBGDM-UHFFFAOYSA-N 0 0 174.203 1.869 50 0 in-vitro ADAARN Cc1cc(C)[nH]n1 594608 342941220 /nfs/dbraw/zinc/94/12/20/342941220.db2.gz SDXAWLJRERMRKF-UHFFFAOYSA-N 0 0 96.133 1.027 50 0 ADAARN Cc1cc(N)n(Cc2ccco2)n1 794939 342941241 /nfs/dbraw/zinc/94/12/41/342941241.db2.gz FFDJKHAMSFTBPZ-UHFFFAOYSA-N 0 0 177.207 1.415 50 0 ADAARN O=Cc1ccccc1-n1cccn1 578915 342941245 /nfs/dbraw/zinc/94/12/45/342941245.db2.gz KIGZYDJKBTYFBZ-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN CCC(=O)NC1CCCCC1 586785 342941246 /nfs/dbraw/zinc/94/12/46/342941246.db2.gz OSLMDZTZEPAYCP-UHFFFAOYSA-N 0 0 155.241 1.845 50 0 ADAARN C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)[O-] 812779 342941502 /nfs/dbraw/zinc/94/15/02/342941502.db2.gz SKFOSDNQLGCEHM-JTQLQIEISA-N 0 0 191.230 1.128 50 0 biogenic,in-vitro ADAARN O=Cc1ccccc1 895145 342941511 /nfs/dbraw/zinc/94/15/11/342941511.db2.gz HUMNYLRZRPPJDN-UHFFFAOYSA-N 0 0 106.124 1.499 50 0 endogenous,in-man ADAARN C[C@H](O)c1nc2cc(N)ccc2n1C 804272 342941536 /nfs/dbraw/zinc/94/15/36/342941536.db2.gz PTLXUUYCWGCBOB-LURJTMIESA-N 0 0 191.234 1.209 50 0 ADAARN CCn1ncc(C=O)c1C 874351 342941549 /nfs/dbraw/zinc/94/15/49/342941549.db2.gz BVTRLDWWMDFELV-UHFFFAOYSA-N 0 0 138.170 1.024 50 0 in-vitro ADAARN Cc1cc2sc(N)nc2cc1N 873872 342941560 /nfs/dbraw/zinc/94/15/60/342941560.db2.gz RIMRHYSSLBGHNL-UHFFFAOYSA-N 0 0 179.248 1.769 50 0 ADAARN CCn1nc(C)c(N)c1C 863719 342941570 /nfs/dbraw/zinc/94/15/70/342941570.db2.gz JXBWTBGYZOVCJH-UHFFFAOYSA-N 0 0 139.202 1.102 50 0 in-vitro ADAARN Cc1ccc(Cn2nccc2N)o1 819622 342941590 /nfs/dbraw/zinc/94/15/90/342941590.db2.gz RZODKTCDAKNWFY-UHFFFAOYSA-N 0 0 177.207 1.415 50 0 in-vitro ADAARN CC1(C)Oc2ccc(N)cc2O1 814479 342941615 /nfs/dbraw/zinc/94/16/15/342941615.db2.gz IFQXAAQXRCQINZ-UHFFFAOYSA-N 0 0 165.192 1.776 50 0 in-vitro ADAARN Cc1cnn(Cc2ccccc2)c1N 807914 342941633 /nfs/dbraw/zinc/94/16/33/342941633.db2.gz SVINJSJPUAJVMO-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN CCn1cc(C=O)c(C)n1 862693 342941654 /nfs/dbraw/zinc/94/16/54/342941654.db2.gz KHIVHAYYUUFWPH-UHFFFAOYSA-N 0 0 138.170 1.024 50 0 in-vitro ADAARN Cc1cccc(-c2cc[nH]n2)n1 863126 342941691 /nfs/dbraw/zinc/94/16/91/342941691.db2.gz AHIOUZOTMBJHMR-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN CN(C)c1ccc(C=O)s1 814467 342941703 /nfs/dbraw/zinc/94/17/03/342941703.db2.gz RRQFJMCAGDOEPI-UHFFFAOYSA-N 0 0 155.222 1.627 50 0 in-vitro ADAARN CC(C)Cc1oc(C(=O)[O-])cc1C[NH3+] 873765 342941705 /nfs/dbraw/zinc/94/17/05/342941705.db2.gz SXWPUNDJOVTAKP-UHFFFAOYSA-N 0 0 197.234 1.635 50 0 ADAARN CC(=O)Nc1c(C)cc(O)cc1C 844924 342941711 /nfs/dbraw/zinc/94/17/11/342941711.db2.gz IZHSFKZROSCMKK-UHFFFAOYSA-N 0 0 179.219 1.967 50 0 in-vitro ADAARN CC1CC[NH+](CCC(=O)[O-])CC1 809592 342941719 /nfs/dbraw/zinc/94/17/19/342941719.db2.gz BHNUKMSGOXLYAO-UHFFFAOYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN Cc1cc(N)n(Cc2ccc(C)o2)n1 819623 342941722 /nfs/dbraw/zinc/94/17/22/342941722.db2.gz QWWQLQFDALLEOT-UHFFFAOYSA-N 0 0 191.234 1.723 50 0 ADAARN C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)[O-] 812781 342941729 /nfs/dbraw/zinc/94/17/29/342941729.db2.gz SKFOSDNQLGCEHM-SNVBAGLBSA-N 0 0 191.230 1.128 50 0 biogenic,in-vitro ADAARN CC(C)n1nccc1N 809977 342941778 /nfs/dbraw/zinc/94/17/78/342941778.db2.gz AHRQLLLOCPXPCS-UHFFFAOYSA-N 0 0 125.175 1.046 50 0 in-vitro ADAARN Cc1ccc(N)c(C)c1 900690 342941924 /nfs/dbraw/zinc/94/19/24/342941924.db2.gz CZZZABOKJQXEBO-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 in-vitro ADAARN Cc1cccc(CO)c1 896729 342941941 /nfs/dbraw/zinc/94/19/41/342941941.db2.gz JJCKHVUTVOPLBV-UHFFFAOYSA-N 0 0 122.167 1.487 50 0 in-vitro ADAARN Cc1cccc(O)c1 897141 342941950 /nfs/dbraw/zinc/94/19/50/342941950.db2.gz RLSSMJSEOOYNOY-UHFFFAOYSA-N 0 0 108.140 1.701 50 0 endogenous,in-man ADAARN Cc1ccccc1O 901022 342941960 /nfs/dbraw/zinc/94/19/60/342941960.db2.gz QWVGKYWNOKOFNN-UHFFFAOYSA-N 0 0 108.140 1.701 50 0 in-man,metabolite ADAARN [O-][n+]1ccc(NO)c2ccccc21 901914 342942019 /nfs/dbraw/zinc/94/20/19/342942019.db2.gz XGXCMUKDRZHNCO-UHFFFAOYSA-N 0 0 176.175 1.274 50 0 in-vitro ADAARN CN1C(=O)C[C@H](c2ccccc2)C1=O 896887 342942026 /nfs/dbraw/zinc/94/20/26/342942026.db2.gz WLWFNJKHKGIJNW-SECBINFHSA-N 0 0 189.214 1.159 50 0 world ADAARN O=Cc1ccccc1O 896073 342942031 /nfs/dbraw/zinc/94/20/31/342942031.db2.gz SMQUZDBALVYZAC-UHFFFAOYSA-N 0 0 122.123 1.205 50 0 endogenous,in-man ADAARN CCCC(C)=O 901192 342942051 /nfs/dbraw/zinc/94/20/51/342942051.db2.gz XNLICIUVMPYHGG-UHFFFAOYSA-N 0 0 86.134 1.376 50 0 endogenous,in-man ADAARN Cc1ccccc1 967534 342942337 /nfs/dbraw/zinc/94/23/37/342942337.db2.gz YXFVVABEGXRONW-UHFFFAOYSA-N 0 0 92.141 1.995 50 0 endogenous,in-man ADAARN Cc1cccc(C)c1N 900692 342942072 /nfs/dbraw/zinc/94/20/72/342942072.db2.gz UFFBMTHBGFGIHF-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 world ADAARN Cc1ccc(C=O)cc1 896404 342942110 /nfs/dbraw/zinc/94/21/10/342942110.db2.gz FXLOVSHXALFLKQ-UHFFFAOYSA-N 0 0 120.151 1.808 50 0 endogenous,in-man ADAARN O=Cc1cccc(O)c1 901630 342942140 /nfs/dbraw/zinc/94/21/40/342942140.db2.gz IAVREABSGIHHMO-UHFFFAOYSA-N 0 0 122.123 1.205 50 0 endogenous,in-vitro ADAARN Cc1ccc(O)cc1 897142 342942149 /nfs/dbraw/zinc/94/21/49/342942149.db2.gz IWDCLRJOBJJRNH-UHFFFAOYSA-N 0 0 108.140 1.701 50 0 endogenous,in-man ADAARN C[C@H](O)c1ccccc1 896625 342942168 /nfs/dbraw/zinc/94/21/68/342942168.db2.gz WAPNOHKVXSQRPX-ZETCQYMHSA-N 0 0 122.167 1.740 50 0 endogenous,in-man ADAARN Cc1ccc(CO)cc1 896402 342942181 /nfs/dbraw/zinc/94/21/81/342942181.db2.gz KMTDMTZBNYGUNX-UHFFFAOYSA-N 0 0 122.167 1.487 50 0 endogenous,in-man ADAARN Cc1nc[nH]c1C 967285 342942330 /nfs/dbraw/zinc/94/23/30/342942330.db2.gz YSWBFLWKAIRHEI-UHFFFAOYSA-N 0 0 96.133 1.027 50 0 in-vitro ADAARN CCc1cnccc1C 967180 342942357 /nfs/dbraw/zinc/94/23/57/342942357.db2.gz JDQNYWYMNFRKNQ-UHFFFAOYSA-N 0 0 121.183 1.952 50 0 ADAARN Cc1cccc(C)n1 967330 342942380 /nfs/dbraw/zinc/94/23/80/342942380.db2.gz OISVCGZHLKNMSJ-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 endogenous,in-man ADAARN Cc1c[nH]nc1C 967493 342942389 /nfs/dbraw/zinc/94/23/89/342942389.db2.gz VQTVFIMEENGCJA-UHFFFAOYSA-N 0 0 96.133 1.027 50 0 in-vitro ADAARN Cc1ccncc1 967366 342942471 /nfs/dbraw/zinc/94/24/71/342942471.db2.gz FKNQCJSGGFJEIZ-UHFFFAOYSA-N 0 0 93.129 1.390 50 0 in-vivo ADAARN C[C@@]1(O)CC(=O)N(c2ccccc2)O1 980079 342942522 /nfs/dbraw/zinc/94/25/22/342942522.db2.gz YQKIAPVBOXASPE-JTQLQIEISA-N 0 0 193.202 1.063 50 0 ADAARN CCc1ccccc1NS(C)(=O)=O 1005093 342942571 /nfs/dbraw/zinc/94/25/71/342942571.db2.gz QCBSZBNUCNSIQH-UHFFFAOYSA-N 0 0 199.275 1.621 50 0 ADAARN C[C@]1(O)CC(=O)N(c2ccccc2)O1 980080 342942577 /nfs/dbraw/zinc/94/25/77/342942577.db2.gz YQKIAPVBOXASPE-SNVBAGLBSA-N 0 0 193.202 1.063 50 0 ADAARN Cc1ccnc(NC(=O)CC(C)C)n1 1006355 342942652 /nfs/dbraw/zinc/94/26/52/342942652.db2.gz OBRABXXCWCTEIP-UHFFFAOYSA-N 0 0 193.250 1.770 50 0 ADAARN Cc1ccc(Cn2cc(N)cn2)cc1 1009216 342942677 /nfs/dbraw/zinc/94/26/77/342942677.db2.gz GNUSWZVMTDHGOP-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN NC(=O)c1cccc(C(F)(F)F)c1 1075975 342943146 /nfs/dbraw/zinc/94/31/46/342943146.db2.gz XBGXGCOLWCMVOI-UHFFFAOYSA-N 0 0 189.136 1.804 50 0 in-vitro ADAARN Fc1c(F)c(F)c2n[nH]nc2c1F 1040419 342943311 /nfs/dbraw/zinc/94/33/11/342943311.db2.gz DQGMLVOXCVGHIM-UHFFFAOYSA-N 0 0 191.087 1.514 50 0 ADAARN Cc1cc(N)cc2c[nH]nc12 1235099 342943493 /nfs/dbraw/zinc/94/34/93/342943493.db2.gz GLPNKPFVJHRZDB-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN O=S1(=O)CC[C@@H]2CC=CC[C@H]21 1232751 342943520 /nfs/dbraw/zinc/94/35/20/342943520.db2.gz NTHADLFTOIMHGB-JGVFFNPUSA-N 0 0 172.249 1.140 50 0 ADAARN Cc1ccc(NS(C)(=O)=O)cc1C 1099330 342943535 /nfs/dbraw/zinc/94/35/35/342943535.db2.gz FEAQUEVPYMLSMS-UHFFFAOYSA-N 0 0 199.275 1.675 50 0 ADAARN COc1ccc2c(C=O)cn(C)c2c1 1235082 342943543 /nfs/dbraw/zinc/94/35/43/342943543.db2.gz WRHNJAIUBFJMEM-UHFFFAOYSA-N 0 0 189.214 1.999 50 0 in-vitro ADAARN Nc1ccc(N)c(C(F)(F)F)c1 1233396 342943562 /nfs/dbraw/zinc/94/35/62/342943562.db2.gz ZQQOGBKIFPCFMJ-UHFFFAOYSA-N 0 0 176.141 1.870 50 0 in-vitro ADAARN O=S1(=O)C=C[C@H](c2ccccc2)C1 1236547 342943566 /nfs/dbraw/zinc/94/35/66/342943566.db2.gz GMEWRVSTRDCOQR-JTQLQIEISA-N 0 0 194.255 1.712 50 0 in-vitro ADAARN CC[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 1088669 342943574 /nfs/dbraw/zinc/94/35/74/342943574.db2.gz BNPRJXOZCZKGAH-BBBLOLIVSA-N 0 0 199.294 1.668 50 0 ADAARN Cc1cc(C=O)c(O)c(C=O)c1 1081179 342943597 /nfs/dbraw/zinc/94/35/97/342943597.db2.gz ZBOUXALQDLLARY-UHFFFAOYSA-N 0 0 164.160 1.326 50 0 in-vitro ADAARN C[n+]1cc([O-])cc2ccccc21 1233338 342943683 /nfs/dbraw/zinc/94/36/83/342943683.db2.gz GCTBEVNSTBKIHQ-UHFFFAOYSA-O 0 0 160.196 1.370 50 0 ADAARN CCOC(=O)C[C@@H]1CCCC1=O 1081514 342943697 /nfs/dbraw/zinc/94/36/97/342943697.db2.gz PJMKFKUFBDXYEC-ZETCQYMHSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN Cc1cc2c(c(=S)[nH]1)C(=O)OC2 1235078 342943735 /nfs/dbraw/zinc/94/37/35/342943735.db2.gz CFMFFLDDOANTMS-UHFFFAOYSA-N 0 0 181.216 1.723 50 0 ADAARN S=C1N=NC(c2cccnc2)O1 1254432 342943983 /nfs/dbraw/zinc/94/39/83/342943983.db2.gz QBLWWQDTKCIRSW-UHFFFAOYSA-N 0 0 179.204 1.420 50 0 in-vitro ADAARN CC1(C)CC(=O)c2cnoc2C1 1278262 342943993 /nfs/dbraw/zinc/94/39/93/342943993.db2.gz DEYNNVZSGDAKFT-UHFFFAOYSA-N 0 0 165.192 1.830 50 0 ADAARN Cc1ccc2cccnc2n1 1296708 342944018 /nfs/dbraw/zinc/94/40/18/342944018.db2.gz FSWRUYCICUXURT-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 in-vitro ADAARN Cc1n[nH]c(=S)[nH]c1=S 1239139 342944069 /nfs/dbraw/zinc/94/40/69/342944069.db2.gz SMAXQSJQYFKAJD-UHFFFAOYSA-N 0 0 159.239 1.131 50 0 ADAARN CCc1nc(C=O)c2ccccn12 1237973 342944133 /nfs/dbraw/zinc/94/41/33/342944133.db2.gz VUOGFRNHRWUAJR-UHFFFAOYSA-N 0 0 174.203 1.709 50 0 in-vitro ADAARN CC1=NO[C@@](O)(C(F)(F)F)C1 1279266 342944142 /nfs/dbraw/zinc/94/41/42/342944142.db2.gz KKEUGGZODLCCTR-SCSAIBSYSA-N 0 0 169.102 1.034 50 0 ADAARN CCC(=O)C[NH2+]C(C)(C)C 1296222 342944179 /nfs/dbraw/zinc/94/41/79/342944179.db2.gz QHBWZFDMTMEMHJ-UHFFFAOYSA-N 0 0 143.230 1.354 50 0 ADAARN CC1=NO[C@](O)(C(F)(F)F)C1 1279267 342944183 /nfs/dbraw/zinc/94/41/83/342944183.db2.gz KKEUGGZODLCCTR-BYPYZUCNSA-N 0 0 169.102 1.034 50 0 ADAARN Cc1nc(C=O)c2ccccn12 1237971 342944193 /nfs/dbraw/zinc/94/41/93/342944193.db2.gz VBGXAPXLVGMZBR-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1nc2nsnc2nc1C 1238947 342944204 /nfs/dbraw/zinc/94/42/04/342944204.db2.gz ICBFWYCPTDMCRB-UHFFFAOYSA-N 0 0 166.209 1.098 50 0 ADAARN Cc1ccc(CN2CCC(=O)N2)cc1 1385198 342944354 /nfs/dbraw/zinc/94/43/54/342944354.db2.gz QXEKKJFUXVXPCM-UHFFFAOYSA-N 0 0 190.246 1.232 50 0 ADAARN Cc1cc2occc2c(=O)o1 1392564 342944361 /nfs/dbraw/zinc/94/43/61/342944361.db2.gz BQRGXDDSQWGMSJ-UHFFFAOYSA-N 0 0 150.133 1.694 50 0 ADAARN CCc1nnc2cccc(Cl)n12 1394451 342944397 /nfs/dbraw/zinc/94/43/97/342944397.db2.gz RGZGODCNISGVLM-UHFFFAOYSA-N 0 0 181.626 1.945 50 0 ADAARN CN1O[C@H](CO)C[C@H]1c1ccccc1 1385397 342944451 /nfs/dbraw/zinc/94/44/51/342944451.db2.gz GXPUVYUVPAHTIV-QWRGUYRKSA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN CC1=NC(=S)N(C)C(C)(C)C1 1389373 342944479 /nfs/dbraw/zinc/94/44/79/342944479.db2.gz IOKXSRVRZKMLBX-UHFFFAOYSA-N 0 0 170.281 1.489 50 0 ADAARN CCC(=O)c1c[nH]c(C(=O)N(C)C)c1 1384834 342944511 /nfs/dbraw/zinc/94/45/11/342944511.db2.gz UJXKMUHVVIRWQF-UHFFFAOYSA-N 0 0 194.234 1.309 50 0 ADAARN CNC(=O)Nc1cc(C)cc(C)n1 1391730 342944514 /nfs/dbraw/zinc/94/45/14/342944514.db2.gz SQBNTCHIDQWPDE-UHFFFAOYSA-N 0 0 179.223 1.450 50 0 ADAARN Cc1cc2c(ncn2C)c(N)c1C 1385910 342944519 /nfs/dbraw/zinc/94/45/19/342944519.db2.gz INPDVPVXTWTNOI-UHFFFAOYSA-N 0 0 175.235 1.772 50 0 ADAARN Cc1cc2nc(C)c3c(n2n1)CCC3 1390369 342944563 /nfs/dbraw/zinc/94/45/63/342944563.db2.gz NFMVIPRXVFLZGP-UHFFFAOYSA-N 0 0 187.246 1.835 50 0 ADAARN Cc1cc(C(F)(F)Cl)nc(N)n1 1389479 342944582 /nfs/dbraw/zinc/94/45/82/342944582.db2.gz IBSMMSUWIVXHHN-UHFFFAOYSA-N 0 0 193.584 1.655 50 0 ADAARN NC(=S)NC1CCCCC1 1382859 342944595 /nfs/dbraw/zinc/94/45/95/342944595.db2.gz LEEHHPPLIOFGSC-UHFFFAOYSA-N 0 0 158.270 1.152 50 0 in-vitro ADAARN CC1=CSC2=NCCN12 1391572 342944612 /nfs/dbraw/zinc/94/46/12/342944612.db2.gz GOXKEFJIGQQOOV-UHFFFAOYSA-N 0 0 140.211 1.266 50 0 ADAARN COC(=O)c1c(C)nn(C)c1Cl 1386937 342944644 /nfs/dbraw/zinc/94/46/44/342944644.db2.gz XNOCNVHHKDUYDH-UHFFFAOYSA-N 0 0 188.614 1.169 50 0 in-vitro ADAARN NC(=O)[C@@H]1CCCC[C@@H]2CC[C@@H]21 1319078 342944647 /nfs/dbraw/zinc/94/46/47/342944647.db2.gz PHXZYMSLFNFPNS-HRDYMLBCSA-N 0 0 167.252 1.688 50 0 ADAARN O=Cc1cccc2c1NCC2 1394453 342944696 /nfs/dbraw/zinc/94/46/96/342944696.db2.gz SJROBXXAXJAJOG-UHFFFAOYSA-N 0 0 147.177 1.467 50 0 ADAARN CC(C)[S@](=O)c1cnns1 1391458 342944698 /nfs/dbraw/zinc/94/46/98/342944698.db2.gz KDHKIGQTVUINRZ-SNVBAGLBSA-N 0 0 176.266 1.054 50 0 ADAARN Nc1n[nH]cc1-c1ccccn1 1390246 342944701 /nfs/dbraw/zinc/94/47/01/342944701.db2.gz CGIZENYGUOWMQN-UHFFFAOYSA-N 0 0 160.180 1.054 50 0 in-vitro ADAARN C[C@H](O)c1ccc(-n2ccnc2)cc1 1395786 342944790 /nfs/dbraw/zinc/94/47/90/342944790.db2.gz ZILVMLWWVGDAHG-VIFPVBQESA-N 0 0 188.230 1.926 50 0 ADAARN C[C@H](O)c1ccoc1 1403557 342944806 /nfs/dbraw/zinc/94/48/06/342944806.db2.gz JFYCKQFLCOKZGA-YFKPBYRVSA-N 0 0 112.128 1.333 50 0 biogenic,in-vitro ADAARN CN(N)c1cccc(Cl)n1 1395738 342944823 /nfs/dbraw/zinc/94/48/23/342944823.db2.gz FRVNKVKTVXOHFA-UHFFFAOYSA-N 0 0 157.604 1.045 50 0 ADAARN Cc1n[nH]c(=O)n1-c1cccc(F)c1 1395128 342944849 /nfs/dbraw/zinc/94/48/49/342944849.db2.gz NCYRTZWLGKYUHY-UHFFFAOYSA-N 0 0 193.181 1.008 50 0 ADAARN COc1ccc(Nc2nc[nH]n2)cc1 1395696 342944870 /nfs/dbraw/zinc/94/48/70/342944870.db2.gz SPDVTTFVOZOKQS-UHFFFAOYSA-N 0 0 190.206 1.557 50 0 ADAARN Cc1nc2ncccc2o1 1395453 342944888 /nfs/dbraw/zinc/94/48/88/342944888.db2.gz CTXHOLCMGDAANM-UHFFFAOYSA-N 0 0 134.138 1.531 50 0 in-vitro ADAARN Nc1ccc(F)c2c[nH]nc12 1404079 342944894 /nfs/dbraw/zinc/94/48/94/342944894.db2.gz ZPFIZWATXFSGMW-UHFFFAOYSA-N 0 0 151.144 1.284 50 0 in-vitro ADAARN CC1(CO)CCCCC1 1420477 342944902 /nfs/dbraw/zinc/94/49/02/342944902.db2.gz UUBPRIUBEQJUQL-UHFFFAOYSA-N 0 0 128.215 1.949 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)c1ccc[nH]1 1404010 342944909 /nfs/dbraw/zinc/94/49/09/342944909.db2.gz SKUJDUYBDRNPCS-ZETCQYMHSA-N 0 0 166.224 1.543 50 0 ADAARN c1cc(C2CC2)n2ncnc2n1 1399411 342944922 /nfs/dbraw/zinc/94/49/22/342944922.db2.gz CVHDPQIBDHWAQK-UHFFFAOYSA-N 0 0 160.180 1.002 50 0 ADAARN Cc1cccnc1C=O 1420519 342944926 /nfs/dbraw/zinc/94/49/26/342944926.db2.gz JDYVLWWFVYNMTN-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN CN(C)c1nnnn1C1CCCCC1 1395893 342944927 /nfs/dbraw/zinc/94/49/27/342944927.db2.gz GRXCOTFDXGJCEW-UHFFFAOYSA-N 0 0 195.270 1.244 50 0 ADAARN Cc1cnn2c(C3CC3)ccnc12 1399434 342944984 /nfs/dbraw/zinc/94/49/84/342944984.db2.gz XKNOSZXVMIUGRV-UHFFFAOYSA-N 0 0 173.219 1.915 50 0 ADAARN Cc1ccn2c(CO)c(C)nc2c1 1400675 342944991 /nfs/dbraw/zinc/94/49/91/342944991.db2.gz PFDTWSOHZOMIBM-UHFFFAOYSA-N 0 0 176.219 1.443 50 0 ADAARN C[C@H]1CN(c2cnns2)C[C@H](C)O1 1416818 342945002 /nfs/dbraw/zinc/94/50/02/342945002.db2.gz LAKSIEWLQSAWDQ-BQBZGAKWSA-N 0 0 199.279 1.152 50 0 ADAARN Cc1c([C@H](C)O)sc2ncnn12 1401949 342945004 /nfs/dbraw/zinc/94/50/04/342945004.db2.gz CSFXYOOFTDQPAF-YFKPBYRVSA-N 0 0 183.236 1.153 50 0 ADAARN Cc1ccc(COn2ccnc2)cc1 1405596 342945009 /nfs/dbraw/zinc/94/50/09/342945009.db2.gz LDCAVIQGSBUBHL-UHFFFAOYSA-N 0 0 188.230 1.820 50 0 ADAARN Cc1cc2n[nH]cc2cc1N 1395975 342945021 /nfs/dbraw/zinc/94/50/21/342945021.db2.gz VAFXGOUJAXXPOQ-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN CNC(=O)c1c(C)nc2sccn12 1398149 342945023 /nfs/dbraw/zinc/94/50/23/342945023.db2.gz KGJSFMMKUZUIFP-UHFFFAOYSA-N 0 0 195.247 1.064 50 0 ADAARN Cc1cc(CC(C)C)n2nnnc2n1 1395186 342945025 /nfs/dbraw/zinc/94/50/25/342945025.db2.gz IVYNROSOTAUBLB-UHFFFAOYSA-N 0 0 191.238 1.026 50 0 ADAARN Cc1c([C@@H](C)O)sc2ncnn12 1401948 342945032 /nfs/dbraw/zinc/94/50/32/342945032.db2.gz CSFXYOOFTDQPAF-RXMQYKEDSA-N 0 0 183.236 1.153 50 0 ADAARN Cc1cccc2[nH]cnc12 1442754 342945194 /nfs/dbraw/zinc/94/51/94/342945194.db2.gz QCXGJTGMGJOYDP-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN CN(C)C(=S)c1ccc(O)cc1 1441943 342945228 /nfs/dbraw/zinc/94/52/28/342945228.db2.gz BUZKRXCYSGVOHJ-UHFFFAOYSA-N 0 0 181.260 1.629 50 0 ADAARN Cc1cnccc1C=O 1420525 342945260 /nfs/dbraw/zinc/94/52/60/342945260.db2.gz JFFOBFAGCSLMSV-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 ADAARN CCc1oc(C(N)=O)cc1COC 1431436 342945275 /nfs/dbraw/zinc/94/52/75/342945275.db2.gz IVYZBBKEORXDLL-UHFFFAOYSA-N 0 0 183.207 1.087 50 0 ADAARN Cc1nn(C)c(N)c1-c1ccccc1 1421749 342945276 /nfs/dbraw/zinc/94/52/76/342945276.db2.gz PBVCIAKCHUXQTA-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN Cc1cc(CO)ccc1N 1435962 342945298 /nfs/dbraw/zinc/94/52/98/342945298.db2.gz LHNQRSHWDUNLFJ-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN CCn1cnc2cc(N)ccc21 1427379 342945311 /nfs/dbraw/zinc/94/53/11/342945311.db2.gz JVESLFWSVWNBQV-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN Cc1cccc(N)c1O 1433370 342945315 /nfs/dbraw/zinc/94/53/15/342945315.db2.gz ALQKEYVDQYGZDN-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN Cc1cc(C(C)(C)C)oc1C(N)=O 1440334 342945354 /nfs/dbraw/zinc/94/53/54/342945354.db2.gz VZPNMALJUUVTDI-UHFFFAOYSA-N 0 0 181.235 1.984 50 0 ADAARN CN1C(=O)CN(C2CCCCC2)C1=O 1445972 342945639 /nfs/dbraw/zinc/94/56/39/342945639.db2.gz KKRHFSGBFULTCD-UHFFFAOYSA-N 0 0 196.250 1.213 50 0 ADAARN Cc1cc(NC(=O)C(C)(C)C)no1 1452380 342945648 /nfs/dbraw/zinc/94/56/48/342945648.db2.gz TUFFZORNJHIMHC-UHFFFAOYSA-N 0 0 182.223 1.968 50 0 ADAARN Cc1cc(=O)c2cc(O)ccc2o1 1464314 342945661 /nfs/dbraw/zinc/94/56/61/342945661.db2.gz YYURGBCWIOCCFU-UHFFFAOYSA-N 0 0 176.171 1.807 50 0 ADAARN Oc1ccc(C2OCCCO2)cc1 1453783 342945670 /nfs/dbraw/zinc/94/56/70/342945670.db2.gz ZDZGYLATOWPKKW-UHFFFAOYSA-N 0 0 180.203 1.828 50 0 ADAARN CCn1c(=NN)[nH]c2ccccc21 1447048 342945676 /nfs/dbraw/zinc/94/56/76/342945676.db2.gz LKBDNSRSCXOSLZ-UHFFFAOYSA-N 0 0 176.223 1.342 50 0 ADAARN CC(C)Oc1cccc(C(N)=O)c1 1476180 342945689 /nfs/dbraw/zinc/94/56/89/342945689.db2.gz GRZWLZRRORXTGR-UHFFFAOYSA-N 0 0 179.219 1.573 50 0 ADAARN CC1=NN(C=O)C(C)(C)C1 1446473 342945692 /nfs/dbraw/zinc/94/56/92/342945692.db2.gz AFRZDAFDCGLSQP-UHFFFAOYSA-N 0 0 140.186 1.003 50 0 ADAARN Cc1nc(=O)c2ccsc2[nH]1 1465816 342945725 /nfs/dbraw/zinc/94/57/25/342945725.db2.gz YAGLWUMMXGHFDI-UHFFFAOYSA-N 0 0 166.205 1.293 50 0 in-vitro ADAARN CNC(=O)C[C@H](C)c1ccccc1 1457048 342945754 /nfs/dbraw/zinc/94/57/54/342945754.db2.gz SPSRNBYKWRFJRB-VIFPVBQESA-N 0 0 177.247 1.926 50 0 ADAARN CC(C)n1c(=NN)[nH]c2ccccc21 1473097 342945816 /nfs/dbraw/zinc/94/58/16/342945816.db2.gz RNQDNDOAQJCNLI-UHFFFAOYSA-N 0 0 190.250 1.903 50 0 ADAARN Cc1ccc2nc(C)c(C=O)n2c1 1527924 342946118 /nfs/dbraw/zinc/94/61/18/342946118.db2.gz LXBYSLXINCYUQH-UHFFFAOYSA-N 0 0 174.203 1.764 50 0 ADAARN Cc1ccc(-n2cccc2C=O)nc1 1527335 342946141 /nfs/dbraw/zinc/94/61/41/342946141.db2.gz DCUWZEJANRCMES-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1nc2c(C)cccn2c1C=O 1527442 342946144 /nfs/dbraw/zinc/94/61/44/342946144.db2.gz NAJSJTOWNZKNLS-UHFFFAOYSA-N 0 0 174.203 1.764 50 0 in-vitro ADAARN Cc1ccn2c(C=O)c(C)nc2c1 1527682 342946148 /nfs/dbraw/zinc/94/61/48/342946148.db2.gz RODAAWLSKNVZGK-UHFFFAOYSA-N 0 0 174.203 1.764 50 0 ADAARN CC[C@H](C)NC(=O)c1ccc(N)cc1 1513465 342946155 /nfs/dbraw/zinc/94/61/55/342946155.db2.gz RTELBMMPQVGHFB-QMMMGPOBSA-N 0 0 192.262 1.797 50 0 in-vitro ADAARN Cc1cc(C)nc(-n2cccc2)n1 1519948 342946157 /nfs/dbraw/zinc/94/61/57/342946157.db2.gz UBGBKRDYKUFMJL-UHFFFAOYSA-N 0 0 173.219 1.884 50 0 ADAARN Cc1ccc(CO)cc1C 1561828 342947329 /nfs/dbraw/zinc/94/73/29/342947329.db2.gz OKGZCXPDJKKZAP-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN O=C(Cc1ccncc1)c1cccnc1 1562920 342947359 /nfs/dbraw/zinc/94/73/59/342947359.db2.gz VAILBVRGYIGBOX-UHFFFAOYSA-N 0 0 198.225 1.902 50 0 ADAARN C[C@H]1COC(C)(C)O1 1562141 342947403 /nfs/dbraw/zinc/94/74/03/342947403.db2.gz ALTFLAPROMVXNX-YFKPBYRVSA-N 0 0 116.160 1.158 50 0 endogenous,in-man ADAARN Cc1ccc(CCCO)cc1 1566487 342947769 /nfs/dbraw/zinc/94/77/69/342947769.db2.gz NJIRMTSCELFREO-UHFFFAOYSA-N 0 0 150.221 1.920 50 0 in-vitro ADAARN Cc1nnc2cccc(Cl)n12 1565411 342947804 /nfs/dbraw/zinc/94/78/04/342947804.db2.gz TWUJRLNOQMUXKE-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN COC(=O)c1[nH]cc2ccccc12 1565217 342947829 /nfs/dbraw/zinc/94/78/29/342947829.db2.gz DFJSYGHFZLYJGA-UHFFFAOYSA-N 0 0 175.187 1.955 50 0 ADAARN Cc1cc(=O)n(C)c2ccc(N)cc12 1567057 342947909 /nfs/dbraw/zinc/94/79/09/342947909.db2.gz YFCNDZIWOBMIEL-UHFFFAOYSA-N 0 0 188.230 1.429 50 0 ADAARN CCSC(=O)C(F)(F)F 1569573 342948169 /nfs/dbraw/zinc/94/81/69/342948169.db2.gz VGGUKFAVHPGNBF-UHFFFAOYSA-N 0 0 158.144 1.828 50 0 ADAARN CCCNC(=O)c1ccccc1 1571079 342948213 /nfs/dbraw/zinc/94/82/13/342948213.db2.gz DYZWXBMTHNHXML-UHFFFAOYSA-N 0 0 163.220 1.826 50 0 in-vitro ADAARN CC(=O)CCCC(C)=O 1571611 342948223 /nfs/dbraw/zinc/94/82/23/342948223.db2.gz VAIFYHGFLAPCON-UHFFFAOYSA-N 0 0 128.171 1.335 50 0 in-man ADAARN Cc1ccc(C=O)[nH]1 1574403 342948356 /nfs/dbraw/zinc/94/83/56/342948356.db2.gz LFWLUDLUCDRDAF-UHFFFAOYSA-N 0 0 109.128 1.136 50 0 in-vitro ADAARN CC[C@@H]1CCC[C@@H](O)C1 1577368 342948450 /nfs/dbraw/zinc/94/84/50/342948450.db2.gz UNIOXDKEUNVBAC-HTQZYQBOSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CCCCC(C(C)=O)=C(C)O 1577233 342948458 /nfs/dbraw/zinc/94/84/58/342948458.db2.gz MBXOOYPCIDHXGH-UHFFFAOYSA-N 0 0 156.225 1.971 50 0 in-vitro ADAARN Cc1ccc(NCCO)cc1 1577181 342948461 /nfs/dbraw/zinc/94/84/61/342948461.db2.gz YVJVQYNIANZFFM-UHFFFAOYSA-N 0 0 151.209 1.399 50 0 in-vitro ADAARN Cc1cccc(NCCO)c1 1577180 342948477 /nfs/dbraw/zinc/94/84/77/342948477.db2.gz GZCPEUOCUUNCLZ-UHFFFAOYSA-N 0 0 151.209 1.399 50 0 ADAARN CCCCOC[C@@H](C)O 1577206 342948478 /nfs/dbraw/zinc/94/84/78/342948478.db2.gz RWNUSVWFHDHRCJ-SSDOTTSWSA-N 0 0 132.203 1.184 50 0 ADAARN CCCCC[C@@H](C)O 1577208 342948488 /nfs/dbraw/zinc/94/84/88/342948488.db2.gz CETWDUZRCINIHU-SSDOTTSWSA-N 0 0 116.204 1.948 50 0 endogenous,in-man ADAARN C[N@H+](CCCO)Cc1ccccc1 1575606 342948571 /nfs/dbraw/zinc/94/85/71/342948571.db2.gz YQAUZGVTGQVMPM-UHFFFAOYSA-N 0 0 179.263 1.501 50 0 in-vitro ADAARN C[C@H]1CC[C@H](C)C1=O 1575591 342948574 /nfs/dbraw/zinc/94/85/74/342948574.db2.gz MKLARKDYEBNZFK-WDSKDSINSA-N 0 0 112.172 1.622 50 0 ADAARN CC[C@H]1CCC[C@H](O)C1 1577369 342948576 /nfs/dbraw/zinc/94/85/76/342948576.db2.gz UNIOXDKEUNVBAC-YUMQZZPRSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CCC1CCC(O)CC1 1577376 342948579 /nfs/dbraw/zinc/94/85/79/342948579.db2.gz RVTKUJWGFBADIN-UHFFFAOYSA-N 0 0 128.215 1.948 50 0 biogenic,in-vitro ADAARN Cc1ccc(C(=O)C=O)c(C)c1 1579096 342948751 /nfs/dbraw/zinc/94/87/51/342948751.db2.gz LUNGAWJRQUYNRM-UHFFFAOYSA-N 0 0 162.188 1.685 50 0 ADAARN C=CSCC 1581199 342948764 /nfs/dbraw/zinc/94/87/64/342948764.db2.gz AFGACPRTZOCNIW-UHFFFAOYSA-N 0 0 88.175 1.883 50 0 in-vitro ADAARN Cc1cc(C)c(C(=O)C=O)c(C)c1 1578777 342948772 /nfs/dbraw/zinc/94/87/72/342948772.db2.gz LZNXUVPRAIQAKY-UHFFFAOYSA-N 0 0 176.215 1.993 50 0 in-vitro ADAARN Cc1ccoc1 1580392 342948810 /nfs/dbraw/zinc/94/88/10/342948810.db2.gz KJRRQXYWFQKJIP-UHFFFAOYSA-N 0 0 82.102 1.588 50 0 in-vitro ADAARN Cc1cc2c(Cl)ncnc2[nH]1 1580005 342948844 /nfs/dbraw/zinc/94/88/44/342948844.db2.gz PGQJBJDESGAJSO-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN CCC[NH+](CCC)CC(C)=O 1578918 342948899 /nfs/dbraw/zinc/94/88/99/342948899.db2.gz UYQNICYZJVAOAV-UHFFFAOYSA-N 0 0 157.257 1.697 50 0 in-vitro ADAARN Cc1cc(F)nc(F)n1 1582390 342949174 /nfs/dbraw/zinc/94/91/74/342949174.db2.gz YKLOPWRWWFKUBX-UHFFFAOYSA-N 0 0 130.097 1.063 50 0 in-vitro ADAARN Cc1cccc(C)c1C[C@H]([NH3+])C(=O)[O-] 1584117 342949245 /nfs/dbraw/zinc/94/92/45/342949245.db2.gz VEQOZHOWFAVBOO-JTQLQIEISA-N 0 0 193.246 1.258 50 0 ADAARN Cc1cc(C)cc(C[C@H]([NH3+])C(=O)[O-])c1 1584119 342949252 /nfs/dbraw/zinc/94/92/52/342949252.db2.gz BJEFUMBSVAPULZ-JTQLQIEISA-N 0 0 193.246 1.258 50 0 in-vitro ADAARN Cc1cc(N(C)C)ccc1C=O 1583077 342949308 /nfs/dbraw/zinc/94/93/08/342949308.db2.gz XZWMCPUAUNHGPF-UHFFFAOYSA-N 0 0 163.220 1.874 50 0 in-vitro ADAARN Cc1c(O)ccc2c1OCC2=O 1583376 342949362 /nfs/dbraw/zinc/94/93/62/342949362.db2.gz LXIBNARWIWVYBK-UHFFFAOYSA-N 0 0 164.160 1.276 50 0 in-vitro ADAARN Cc1ccc(C[C@H]([NH3+])C(=O)[O-])c(C)c1 1584116 342949370 /nfs/dbraw/zinc/94/93/70/342949370.db2.gz ZEWXVRJSLTXWON-JTQLQIEISA-N 0 0 193.246 1.258 50 0 ADAARN CC1(C)C(=O)NC(=O)c2ccccc21 1584282 342949384 /nfs/dbraw/zinc/94/93/84/342949384.db2.gz VSRVOIDBBCKMTM-UHFFFAOYSA-N 0 0 189.214 1.234 50 0 in-vitro ADAARN CCCCCC(N)=O 1586742 342949463 /nfs/dbraw/zinc/94/94/63/342949463.db2.gz ALBYIUDWACNRRB-UHFFFAOYSA-N 0 0 115.176 1.052 50 0 in-vitro ADAARN CCCCCOC(C)=O 1586314 342949515 /nfs/dbraw/zinc/94/95/15/342949515.db2.gz PGMYKACGEOXYJE-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN CC=C(C(=O)OCC)C(=O)OCC 1587824 342949551 /nfs/dbraw/zinc/94/95/51/342949551.db2.gz LBBAWVLUOZVYCC-UHFFFAOYSA-N 0 0 186.207 1.059 50 0 ADAARN CCCCCC[C@]1(C)NC(=O)NC1=O 1587773 342949662 /nfs/dbraw/zinc/94/96/62/342949662.db2.gz IRPZLZDRELZAHU-JTQLQIEISA-N 0 0 198.266 1.555 50 0 ADAARN CCC(=O)OCCC(C)C 1586316 342949666 /nfs/dbraw/zinc/94/96/66/342949666.db2.gz XAOGXQMKWQFZEM-UHFFFAOYSA-N 0 0 144.214 1.986 50 0 endogenous,in-man ADAARN C[C@H](OCc1ccccc1)C(N)=O 1594654 342949814 /nfs/dbraw/zinc/94/98/14/342949814.db2.gz JAUODNRCYPIJOM-QMMMGPOBSA-N 0 0 179.219 1.077 50 0 in-vitro ADAARN CC[C@H](C)[C@H](O)CC 1592397 342949819 /nfs/dbraw/zinc/94/98/19/342949819.db2.gz NZPGYIBESMMUFU-NKWVEPMBSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCCCC(C)(C)O 1589668 342949863 /nfs/dbraw/zinc/94/98/63/342949863.db2.gz KRIMXCDMVRMCTC-UHFFFAOYSA-N 0 0 116.204 1.948 50 0 in-vitro ADAARN CCC(CC)[C@@H](C)O 1592401 342949900 /nfs/dbraw/zinc/94/99/00/342949900.db2.gz NEHRITNOSGFGGS-ZCFIWIBFSA-N 0 0 116.204 1.803 50 0 ADAARN CC1(O)CCCCC1 1591808 342949912 /nfs/dbraw/zinc/94/99/12/342949912.db2.gz VTBOTOBFGSVRMA-UHFFFAOYSA-N 0 0 114.188 1.702 50 0 in-man ADAARN CC[C@H](C)[C@@H](O)CC 1592399 342949946 /nfs/dbraw/zinc/94/99/46/342949946.db2.gz NZPGYIBESMMUFU-BQBZGAKWSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CC[C@H](O)[C@H](C)CC 1592398 342949980 /nfs/dbraw/zinc/94/99/80/342949980.db2.gz NZPGYIBESMMUFU-RQJHMYQMSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCCC[C@@H](CC)C(N)=O 1590053 342950100 /nfs/dbraw/zinc/95/01/00/342950100.db2.gz GMORVOQOIHISPT-SSDOTTSWSA-N 0 0 143.230 1.688 50 0 in-vitro ADAARN C[C@H]1CCCCC(=O)N1 1593006 342950110 /nfs/dbraw/zinc/95/01/10/342950110.db2.gz JAWSTIJAWZBKOU-LURJTMIESA-N 0 0 127.187 1.065 50 0 in-vitro ADAARN CC(C)SCCO 1596246 342950239 /nfs/dbraw/zinc/95/02/39/342950239.db2.gz QGONIKZRWOOHBB-UHFFFAOYSA-N 0 0 120.217 1.120 50 0 in-vitro ADAARN Cc1ccc(CO)c(N)c1 1595513 342950251 /nfs/dbraw/zinc/95/02/51/342950251.db2.gz OPXLRSYFDTULBU-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN Cc1nc2c(O)cccc2o1 1595961 342950325 /nfs/dbraw/zinc/95/03/25/342950325.db2.gz XIYDNMUWIWSMKX-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 in-vitro ADAARN Cc1ncc2c(=S)[nH]cnc2n1 1595404 342950345 /nfs/dbraw/zinc/95/03/45/342950345.db2.gz QSAQZHMPNTVSQP-UHFFFAOYSA-N 0 0 178.220 1.342 50 0 ADAARN CCCCCCOCCOCCO 1596061 342950441 /nfs/dbraw/zinc/95/04/41/342950441.db2.gz GZMAAYIALGURDQ-UHFFFAOYSA-N 0 0 190.283 1.592 50 0 in-vitro ADAARN Cc1cc(N)c(C)c(C)c1O 1596906 342950451 /nfs/dbraw/zinc/95/04/51/342950451.db2.gz OZIFWVTUTMBIOH-UHFFFAOYSA-N 0 0 151.209 1.900 50 0 in-vitro ADAARN OCCSCc1ccccc1 1596258 342950455 /nfs/dbraw/zinc/95/04/55/342950455.db2.gz ANMHSIXPUAKNLM-UHFFFAOYSA-N 0 0 168.261 1.912 50 0 in-vitro ADAARN Cc1c[n+]([O-])ccc1Cl 1596460 342950473 /nfs/dbraw/zinc/95/04/73/342950473.db2.gz ZVOJIYQUDWBKNC-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 in-vitro ADAARN CCC(=O)C1CCOCC1 1595621 342950486 /nfs/dbraw/zinc/95/04/86/342950486.db2.gz JTOHKFHWPJJISH-UHFFFAOYSA-N 0 0 142.198 1.392 50 0 in-vitro ADAARN Cc1ccc(CO)c(O)c1 1595512 342950532 /nfs/dbraw/zinc/95/05/32/342950532.db2.gz ROTDRFLEBIUGFT-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 ADAARN CCCNC(=O)c1ccccc1O 1596333 342950550 /nfs/dbraw/zinc/95/05/50/342950550.db2.gz IJIQGUFVADZGKO-UHFFFAOYSA-N 0 0 179.219 1.532 50 0 ADAARN CNC(=O)c1ccccc1Cl 1599533 342950768 /nfs/dbraw/zinc/95/07/68/342950768.db2.gz ITXNDDPDABTCBO-UHFFFAOYSA-N 0 0 169.611 1.700 50 0 ADAARN CCCCC(CC)(CO)CO 1599309 342950771 /nfs/dbraw/zinc/95/07/71/342950771.db2.gz DSKYSDCYIODJPC-UHFFFAOYSA-N 0 0 160.257 1.558 50 0 ADAARN OCCCOCc1ccccc1 1599544 342950775 /nfs/dbraw/zinc/95/07/75/342950775.db2.gz FUCYABRIJPUVAT-UHFFFAOYSA-N 0 0 166.220 1.586 50 0 ADAARN CCCCNC(=O)CCC 1599534 342950849 /nfs/dbraw/zinc/95/08/49/342950849.db2.gz QJGWNDLRYDTKEI-UHFFFAOYSA-N 0 0 143.230 1.703 50 0 in-vitro ADAARN Oc1ccc(C2=NCCO2)cc1 1597973 342950874 /nfs/dbraw/zinc/95/08/74/342950874.db2.gz CISDUCORJHLMML-UHFFFAOYSA-N 0 0 163.176 1.169 50 0 ADAARN C[C@H](O)COC(=O)c1ccccc1 1602331 342951115 /nfs/dbraw/zinc/95/11/15/342951115.db2.gz SCYRDAWUOAHQIE-QMMMGPOBSA-N 0 0 180.203 1.224 50 0 ADAARN C/C=C/CCCO 1601235 342951156 /nfs/dbraw/zinc/95/11/56/342951156.db2.gz VTIODUHBZHNXFP-NSCUHMNNSA-N 0 0 100.161 1.335 50 0 biogenic ADAARN CC1(O)CCCC1 1602491 342951201 /nfs/dbraw/zinc/95/12/01/342951201.db2.gz CAKWRXVKWGUISE-UHFFFAOYSA-N 0 0 100.161 1.311 50 0 in-vitro ADAARN Cc1ccc(N)cc1CO 1601468 342951212 /nfs/dbraw/zinc/95/12/12/342951212.db2.gz XLPOTCGMVRSMDN-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN C[C@H](O)C(=O)N(C)c1ccccc1 1602652 342951295 /nfs/dbraw/zinc/95/12/95/342951295.db2.gz YOZNZNZSJNNALS-QMMMGPOBSA-N 0 0 179.219 1.030 50 0 in-vitro ADAARN Cc1ccccc1CCO 1602329 342951346 /nfs/dbraw/zinc/95/13/46/342951346.db2.gz RUGISKODRCWQNE-UHFFFAOYSA-N 0 0 136.194 1.530 50 0 in-vitro ADAARN Cc1nc(Cl)c2c(n1)CCC2 1604724 342951531 /nfs/dbraw/zinc/95/15/31/342951531.db2.gz LAXXXFLVHDQNLA-UHFFFAOYSA-N 0 0 168.627 1.927 50 0 in-vitro ADAARN Pc1ccccc1 1603496 342951587 /nfs/dbraw/zinc/95/15/87/342951587.db2.gz RPGWZZNNEUHDAQ-UHFFFAOYSA-N 0 0 110.096 1.187 50 0 ADAARN O=C1N=NC(c2ccco2)O1 1606359 342951637 /nfs/dbraw/zinc/95/16/37/342951637.db2.gz JLJNURLUEDZPPR-UHFFFAOYSA-N 0 0 152.109 1.035 50 0 in-vitro ADAARN CCSC(=O)CC 1606268 342951704 /nfs/dbraw/zinc/95/17/04/342951704.db2.gz HNEVHBHRLCAKKQ-UHFFFAOYSA-N 0 0 118.201 1.676 50 0 in-vitro ADAARN CN(C)c1ccc(NC=O)cc1 1604926 342951746 /nfs/dbraw/zinc/95/17/46/342951746.db2.gz VMRZUAJHJKVYSX-UHFFFAOYSA-N 0 0 164.208 1.321 50 0 ADAARN O=c1c(Cl)c(Cl)cnn1Cl 1607018 342951896 /nfs/dbraw/zinc/95/18/96/342951896.db2.gz TYVNCWJMACHFGT-UHFFFAOYSA-N 0 0 199.424 1.552 50 0 ADAARN Cc1nnc(C)s1 1609484 342951916 /nfs/dbraw/zinc/95/19/16/342951916.db2.gz JXQGICFGPUAVLJ-UHFFFAOYSA-N 0 0 114.173 1.155 50 0 ADAARN C=C(Br)C(=O)OC 1608900 342951923 /nfs/dbraw/zinc/95/19/23/342951923.db2.gz HVJXPDPGPORYKY-UHFFFAOYSA-N 0 0 164.986 1.068 50 0 in-vitro ADAARN C=C(Br)C(=O)OCC 1608902 342952100 /nfs/dbraw/zinc/95/21/00/342952100.db2.gz UCDOJQCUOURTPS-UHFFFAOYSA-N 0 0 179.013 1.458 50 0 in-vitro ADAARN S=c1[nH]ccs1 1609025 342952104 /nfs/dbraw/zinc/95/21/04/342952104.db2.gz OCVLSHAVSIYKLI-UHFFFAOYSA-N 0 0 117.198 1.432 50 0 ADAARN Cc1cccc(C)c1CO 1613630 342952204 /nfs/dbraw/zinc/95/22/04/342952204.db2.gz JPEYJQDKTDVJSZ-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN Cc1cc(C)cc(OC[C@@H](O)CO)c1 1621834 342952527 /nfs/dbraw/zinc/95/25/27/342952527.db2.gz BUPIGXJCEVUNSJ-JTQLQIEISA-N 0 0 196.246 1.035 50 0 in-vitro ADAARN Cc1cc(Cl)cc2c1NC(=O)C2=O 1624453 342952545 /nfs/dbraw/zinc/95/25/45/342952545.db2.gz LDFQLYHDZZPAGN-UHFFFAOYSA-N 0 0 195.605 1.783 50 0 in-vitro ADAARN CC[C@@H](O)CC(C)C 1622080 342952600 /nfs/dbraw/zinc/95/26/00/342952600.db2.gz RGCZULIFYUPTAR-SSDOTTSWSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC(O)(CC)CC 1622056 342952664 /nfs/dbraw/zinc/95/26/64/342952664.db2.gz XKIRHOWVQWCYBT-UHFFFAOYSA-N 0 0 116.204 1.948 50 0 ADAARN C[C@H](Cc1ccccc1)NC(N)=O 1620955 342952778 /nfs/dbraw/zinc/95/27/78/342952778.db2.gz MINRAHHYKBIQPJ-MRVPVSSYSA-N 0 0 178.235 1.286 50 0 ADAARN c1ccc(CCn2cncn2)cc1 1627671 342952944 /nfs/dbraw/zinc/95/29/44/342952944.db2.gz PCEHODQNBILIAC-UHFFFAOYSA-N 0 0 173.219 1.521 50 0 in-vitro ADAARN CCc1ccc(O)c(OC)c1 1631205 342952958 /nfs/dbraw/zinc/95/29/58/342952958.db2.gz CHWNEIVBYREQRF-UHFFFAOYSA-N 0 0 152.193 1.963 50 0 endogenous,in-man ADAARN Cc1nc2ccncc2[nH]1 1631618 342953082 /nfs/dbraw/zinc/95/30/82/342953082.db2.gz JWQVOMJORQXNME-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN CCCCOC(=O)CC(C)=O 1627234 342953106 /nfs/dbraw/zinc/95/31/06/342953106.db2.gz REIYHFWZISXFKU-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 endogenous,in-man ADAARN CC(C)[C@](C)(O)C1CC1 1627177 342953145 /nfs/dbraw/zinc/95/31/45/342953145.db2.gz INSHQUHIBXZLPD-QMMMGPOBSA-N 0 0 128.215 1.803 50 0 ADAARN CCCC(=O)C1CC1 1638469 342953321 /nfs/dbraw/zinc/95/33/21/342953321.db2.gz BQZDDAHAABBWRC-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN CC1=N/C(=C/c2ccco2)C(=O)O1 1634987 342953337 /nfs/dbraw/zinc/95/33/37/342953337.db2.gz SDOORZKPWPUAPF-VMPITWQZSA-N 0 0 177.159 1.596 50 0 ADAARN Cc1cc2[nH]c(=O)[nH]c2cc1C 1635564 342953394 /nfs/dbraw/zinc/95/33/94/342953394.db2.gz ORWJLFLEIZBRBR-UHFFFAOYSA-N 0 0 162.192 1.473 50 0 ADAARN CCC(=O)c1ccccc1N 1635722 342953425 /nfs/dbraw/zinc/95/34/25/342953425.db2.gz ISWMPZKCFGUBPJ-UHFFFAOYSA-N 0 0 149.193 1.862 50 0 in-vitro ADAARN C[NH+](C)C[C@H]1Cc2ccccc2C1=O 1634035 342953500 /nfs/dbraw/zinc/95/35/00/342953500.db2.gz IOXRKHWIYNWYFF-SNVBAGLBSA-N 0 0 189.258 1.603 50 0 ADAARN CNC(=O)/C=C/c1ccc(OC)cc1 1633900 342953523 /nfs/dbraw/zinc/95/35/23/342953523.db2.gz STBFKYXHIMTABD-VMPITWQZSA-N 0 0 191.230 1.454 50 0 ADAARN CCCC[C@H](O)CC 1641013 342953694 /nfs/dbraw/zinc/95/36/94/342953694.db2.gz RZKSECIXORKHQS-SSDOTTSWSA-N 0 0 116.204 1.948 50 0 endogenous,in-man ADAARN CCCN1C(=O)c2ccccc2C1=O 1641142 342953907 /nfs/dbraw/zinc/95/39/07/342953907.db2.gz RLARUBPTQYKZKA-UHFFFAOYSA-N 0 0 189.214 1.693 50 0 ADAARN CCCCNC(=O)NCC 1646655 342954018 /nfs/dbraw/zinc/95/40/18/342954018.db2.gz BFLWAUWLGJKDMJ-UHFFFAOYSA-N 0 0 144.218 1.106 50 0 ADAARN CC[C@@](C)(O)C1CC1 1646688 342954069 /nfs/dbraw/zinc/95/40/69/342954069.db2.gz SHRBLGWQGLJAOG-SSDOTTSWSA-N 0 0 114.188 1.557 50 0 ADAARN CCCCC[C@@H]([NH3+])CC(=O)[O-] 1644670 342954107 /nfs/dbraw/zinc/95/41/07/342954107.db2.gz FYHHDJRMDOBZJF-SSDOTTSWSA-N 0 0 159.229 1.369 50 0 in-vitro ADAARN CCC(O)CC 1648159 342954120 /nfs/dbraw/zinc/95/41/20/342954120.db2.gz AQIXEPGDORPWBJ-UHFFFAOYSA-N 0 0 88.150 1.167 50 0 in-vitro ADAARN C[C@H]1CCC[C@@](C)(CO)O1 1648933 342954136 /nfs/dbraw/zinc/95/41/36/342954136.db2.gz SVASHMIUDJIIOL-YUMQZZPRSA-N 0 0 144.214 1.326 50 0 ADAARN CCC(CC)CO 1648276 342954145 /nfs/dbraw/zinc/95/41/45/342954145.db2.gz TZYRSLHNPKPEFV-UHFFFAOYSA-N 0 0 102.177 1.415 50 0 ADAARN C[C@H]1CCC[C@](C)(CO)O1 1645026 342954226 /nfs/dbraw/zinc/95/42/26/342954226.db2.gz SVASHMIUDJIIOL-JGVFFNPUSA-N 0 0 144.214 1.326 50 0 ADAARN Cc1cccc(C=O)n1 1648345 342954228 /nfs/dbraw/zinc/95/42/28/342954228.db2.gz AHISYUZBWDSPQL-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN NC(=O)c1ncc(Cl)cc1Cl 1655489 342954315 /nfs/dbraw/zinc/95/43/15/342954315.db2.gz QIRSAVRBVNYEMF-UHFFFAOYSA-N 0 0 191.017 1.487 50 0 in-vitro ADAARN CCCCCC[C@](C)([NH3+])C(=O)[O-] 1652266 342954361 /nfs/dbraw/zinc/95/43/61/342954361.db2.gz ZVGFZQSYGLIZHE-VIFPVBQESA-N 0 0 173.256 1.759 50 0 in-vitro ADAARN COc1ccccc1OCC(C)=O 1649058 342954454 /nfs/dbraw/zinc/95/44/54/342954454.db2.gz GBBBWTDKOLEAOC-UHFFFAOYSA-N 0 0 180.203 1.663 50 0 ADAARN CC(C)C(=O)C(C)C 1653137 342954430 /nfs/dbraw/zinc/95/44/30/342954430.db2.gz HXVNBWAKAOHACI-UHFFFAOYSA-N 0 0 114.188 1.868 50 0 endogenous,in-man ADAARN CC1(C)COC(=O)OC1 1653145 342954440 /nfs/dbraw/zinc/95/44/40/342954440.db2.gz JRFXQKZEGILCCO-UHFFFAOYSA-N 0 0 130.143 1.179 50 0 ADAARN Cc1csc2ncnc(N)c12 1654176 342954470 /nfs/dbraw/zinc/95/44/70/342954470.db2.gz UNYNHNRSEFPIOV-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN Cc1cc(C)nc(C=O)c1 1655485 342954561 /nfs/dbraw/zinc/95/45/61/342954561.db2.gz DHZPRCWNSJMCCN-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 in-vitro ADAARN CCSCC(C)=O 1657459 342954740 /nfs/dbraw/zinc/95/47/40/342954740.db2.gz ZKDXKBIOEVBFGV-UHFFFAOYSA-N 0 0 118.201 1.329 50 0 ADAARN C[C@]1(C2CCCCC2)NC(=O)NC1=O 1661259 342954786 /nfs/dbraw/zinc/95/47/86/342954786.db2.gz YBMOLUUAPATTDX-SNVBAGLBSA-N 0 0 196.250 1.165 50 0 in-vitro ADAARN Cc1ccn2ncnc2c1 1657315 342954825 /nfs/dbraw/zinc/95/48/25/342954825.db2.gz PCQAWIQBHIFTFL-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 in-vitro ADAARN COc1ccc(O)c(C=O)c1 1656240 342954842 /nfs/dbraw/zinc/95/48/42/342954842.db2.gz FZHSPPYCNDYIKD-UHFFFAOYSA-N 0 0 152.149 1.213 50 0 biogenic,in-vitro ADAARN CC1(C)C[C@@H](O)C(C)(C)O1 1665896 342955149 /nfs/dbraw/zinc/95/51/49/342955149.db2.gz GKSJXWYSYWFBEY-ZCFIWIBFSA-N 0 0 144.214 1.325 50 0 in-vitro ADAARN Cc1ccco1 1666987 342955549 /nfs/dbraw/zinc/95/55/49/342955549.db2.gz VQKFNUFAXTZWDK-UHFFFAOYSA-N 0 0 82.102 1.588 50 0 endogenous,in-man ADAARN CC[C@@H](O)C(F)(F)C(F)(F)F 1666907 342955602 /nfs/dbraw/zinc/95/56/02/342955602.db2.gz FWPGXSVOFOMNJC-GSVOUGTGSA-N 0 0 178.100 1.955 50 0 in-vitro ADAARN CCCC[C@@H](C)O 1666986 342955605 /nfs/dbraw/zinc/95/56/05/342955605.db2.gz QNVRIHYSUZMSGM-ZCFIWIBFSA-N 0 0 102.177 1.557 50 0 in-vitro,metabolite ADAARN CCCC1(CCC)NC(=O)NC1=O 1667525 342955653 /nfs/dbraw/zinc/95/56/53/342955653.db2.gz TVKULRRHIFBSPZ-UHFFFAOYSA-N 0 0 184.239 1.165 50 0 ADAARN Cc1cc(O)cc(C)c1N 1670385 342955920 /nfs/dbraw/zinc/95/59/20/342955920.db2.gz GCWYXRHXGLFVFE-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 world ADAARN CCCCCCC(N)=O 1672870 342956378 /nfs/dbraw/zinc/95/63/78/342956378.db2.gz AEDIXYWIVPYNBI-UHFFFAOYSA-N 0 0 129.203 1.442 50 0 in-vivo ADAARN Cc1ccc(F)cc1NC=O 1672122 342956412 /nfs/dbraw/zinc/95/64/12/342956412.db2.gz PGJLDNYAIHHJJQ-UHFFFAOYSA-N 0 0 153.156 1.702 50 0 in-vitro ADAARN Cc1nccnc1Cl 1672435 342956493 /nfs/dbraw/zinc/95/64/93/342956493.db2.gz WZHWPZQQPWKEAV-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 ADAARN C[C@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 1670942 342956495 /nfs/dbraw/zinc/95/64/95/342956495.db2.gz MHNYZRMMCUVHAA-SECBINFHSA-N 0 0 193.246 1.497 50 0 in-vitro ADAARN C[C@]([NH3+])(C(=O)[O-])c1cccs1 1670882 342956551 /nfs/dbraw/zinc/95/65/51/342956551.db2.gz DJXMNZLSBCANRG-SSDOTTSWSA-N 0 0 171.221 1.007 50 0 in-vitro ADAARN CCCCCN1C(=O)CCC1=O 1672940 342956748 /nfs/dbraw/zinc/95/67/48/342956748.db2.gz NEQDNPLLVJBQNJ-UHFFFAOYSA-N 0 0 169.224 1.326 50 0 ADAARN CCc1ccc(C)[n+]([O-])c1 1673092 342956751 /nfs/dbraw/zinc/95/67/51/342956751.db2.gz NUDXKJOCNHFUEZ-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 ADAARN CCOC(=O)Cc1ccc[nH]1 1673422 342956834 /nfs/dbraw/zinc/95/68/34/342956834.db2.gz BSQHTIJMZDDKAZ-UHFFFAOYSA-N 0 0 153.181 1.120 50 0 in-vitro ADAARN CCC1(O)CCCC1 1674842 342956884 /nfs/dbraw/zinc/95/68/84/342956884.db2.gz LPCWIFPJLFCXRS-UHFFFAOYSA-N 0 0 114.188 1.702 50 0 in-vitro ADAARN CC[C@H](O)C(C)(C)C 1675732 342957093 /nfs/dbraw/zinc/95/70/93/342957093.db2.gz HMSVXZJWPVIVIV-LURJTMIESA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCC(=O)NC(C)(C)C 1676476 342957113 /nfs/dbraw/zinc/95/71/13/342957113.db2.gz RWLPNKXCEUMHBL-UHFFFAOYSA-N 0 0 129.203 1.311 50 0 ADAARN Cc1cscn1 1675771 342957140 /nfs/dbraw/zinc/95/71/40/342957140.db2.gz QMHIMXFNBOYPND-UHFFFAOYSA-N 0 0 99.158 1.452 50 0 endogenous,in-man ADAARN CCCC[C@@]([NH3+])(CC)C(=O)[O-] 1676520 342957200 /nfs/dbraw/zinc/95/72/00/342957200.db2.gz QUDXVGQYPUXXER-QMMMGPOBSA-N 0 0 159.229 1.369 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](C)[NH+]1CC(=O)[O-] 1677394 342957204 /nfs/dbraw/zinc/95/72/04/342957204.db2.gz YLBXXWPPZXGSJT-YUMQZZPRSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN C[C@H]1CCC[C@@H](C)[N@@H+]1CC(=O)[O-] 1677392 342957206 /nfs/dbraw/zinc/95/72/06/342957206.db2.gz YLBXXWPPZXGSJT-OCAPTIKFSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CCCCNC(=O)NCc1ccco1 1677699 342957238 /nfs/dbraw/zinc/95/72/38/342957238.db2.gz FPTZKKLEZIKCLG-UHFFFAOYSA-N 0 0 196.250 1.879 50 0 ADAARN Cc1nnc2ccccc2n1 1677189 342957250 /nfs/dbraw/zinc/95/72/50/342957250.db2.gz JUYHCYCLQJYTJE-UHFFFAOYSA-N 0 0 145.165 1.333 50 0 ADAARN CCCC([NH3+])(CCC)C(=O)[O-] 1676518 342957304 /nfs/dbraw/zinc/95/73/04/342957304.db2.gz CZHCGMZJLLOYJW-UHFFFAOYSA-N 0 0 159.229 1.369 50 0 in-vitro ADAARN CCCCCCOC=O 1680396 342957572 /nfs/dbraw/zinc/95/75/72/342957572.db2.gz OUGPMNMLWKSBRI-UHFFFAOYSA-N 0 0 130.187 1.740 50 0 endogenous,in-man ADAARN CC1CCC(C)(O)CC1 1680686 342957577 /nfs/dbraw/zinc/95/75/77/342957577.db2.gz APFUOIYHVUKJKX-UHFFFAOYSA-N 0 0 128.215 1.948 50 0 ADAARN C[C@H]1CCCC[C@]1(C)O 1680687 342957602 /nfs/dbraw/zinc/95/76/02/342957602.db2.gz RAZWADXTNBRANC-YUMQZZPRSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN C[C@H](OC(N)=O)C(F)(F)C(F)F 1678943 342957638 /nfs/dbraw/zinc/95/76/38/342957638.db2.gz XUIBKESPXOBFGS-REOHCLBHSA-N 0 0 189.108 1.371 50 0 ADAARN Cc1ccc(CCO)cc1 1680826 342957658 /nfs/dbraw/zinc/95/76/58/342957658.db2.gz DAVFJRVIVZOKKS-UHFFFAOYSA-N 0 0 136.194 1.530 50 0 ADAARN C[C@H]1CCCC[C@@]1(C)O 1680689 342957677 /nfs/dbraw/zinc/95/76/77/342957677.db2.gz RAZWADXTNBRANC-JGVFFNPUSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN Cc1ncnc2ccccc12 1681140 342957914 /nfs/dbraw/zinc/95/79/14/342957914.db2.gz JWEOEZZCZCCPJL-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1ccc(O)cc1N(C)C 1683363 342957957 /nfs/dbraw/zinc/95/79/57/342957957.db2.gz ZQFUXWBKBSWKON-UHFFFAOYSA-N 0 0 151.209 1.767 50 0 in-vitro ADAARN Cc1cccc(NC=O)c1C 1681285 342958078 /nfs/dbraw/zinc/95/80/78/342958078.db2.gz GARAALUHNGEEAO-UHFFFAOYSA-N 0 0 149.193 1.872 50 0 ADAARN Cc1ccc2nccnc2c1 1682515 342958104 /nfs/dbraw/zinc/95/81/04/342958104.db2.gz OSRARURJYPOUOV-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN CN(C)c1ccc(CO)cc1 1681592 342958117 /nfs/dbraw/zinc/95/81/17/342958117.db2.gz WQBCAASPALGAKX-UHFFFAOYSA-N 0 0 151.209 1.245 50 0 in-vitro ADAARN CCCCCO 1687154 342958260 /nfs/dbraw/zinc/95/82/60/342958260.db2.gz AMQJEAYHLZJPGS-UHFFFAOYSA-N 0 0 88.150 1.169 50 0 endogenous,in-man ADAARN Cc1ccc2nc(Cl)cc(=O)n2c1 1686167 342958277 /nfs/dbraw/zinc/95/82/77/342958277.db2.gz OTILMBXXFAPPLC-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 in-vitro ADAARN CN(C)c1ccc(C=O)cc1 1686989 342958427 /nfs/dbraw/zinc/95/84/27/342958427.db2.gz BGNGWHSBYQYVRX-UHFFFAOYSA-N 0 0 149.193 1.565 50 0 in-vitro ADAARN Cc1cc(N)nc(C(F)(F)F)n1 1685343 342958483 /nfs/dbraw/zinc/95/84/83/342958483.db2.gz DPJHXJVFHPVGKF-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 ADAARN CCCCNC(=O)CC 1687367 342958739 /nfs/dbraw/zinc/95/87/39/342958739.db2.gz XQZDWKBCGAJXLC-UHFFFAOYSA-N 0 0 129.203 1.313 50 0 in-vitro ADAARN CCCC(=O)N(CC)CC 1687370 342958816 /nfs/dbraw/zinc/95/88/16/342958816.db2.gz CDQSTBHGKNNPSY-UHFFFAOYSA-N 0 0 143.230 1.655 50 0 in-vitro ADAARN CCCN(C=O)CCC 1687328 342958873 /nfs/dbraw/zinc/95/88/73/342958873.db2.gz XFTIKWYXFSNCQF-UHFFFAOYSA-N 0 0 129.203 1.265 50 0 in-vitro ADAARN CC[C@H]1CCCC[C@@H]1O 1690976 342958913 /nfs/dbraw/zinc/95/89/13/342958913.db2.gz CFYUBZHJDXXXQE-YUMQZZPRSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CCCCOC(=O)C1=C(O)CCC1 1690083 342958919 /nfs/dbraw/zinc/95/89/19/342958919.db2.gz QYSLBQOEWQZYPF-MRVPVSSYSA-N 0 0 184.235 1.699 50 0 in-vitro ADAARN CCC(=O)Nc1nccs1 1691272 342958936 /nfs/dbraw/zinc/95/89/36/342958936.db2.gz SGQYBUJEJYXKCH-UHFFFAOYSA-N 0 0 156.210 1.492 50 0 ADAARN CC[C@@H]1CCCC[C@H]1O 1690975 342958965 /nfs/dbraw/zinc/95/89/65/342958965.db2.gz CFYUBZHJDXXXQE-HTQZYQBOSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CCc1ccccc1N 1690957 342958970 /nfs/dbraw/zinc/95/89/70/342958970.db2.gz MLPVBIWIRCKMJV-UHFFFAOYSA-N 0 0 121.183 1.831 50 0 ADAARN CCC(=O)c1cccc(O)c1 1691584 342959026 /nfs/dbraw/zinc/95/90/26/342959026.db2.gz YXOGDBMOFMQLEU-UHFFFAOYSA-N 0 0 150.177 1.985 50 0 in-vitro ADAARN CCCCOc1ccc(N)cn1 1690109 342959034 /nfs/dbraw/zinc/95/90/34/342959034.db2.gz DAFKCYYRSZSMAJ-UHFFFAOYSA-N 0 0 166.224 1.843 50 0 in-vitro ADAARN CCc1ccc(O)cc1 1690956 342959043 /nfs/dbraw/zinc/95/90/43/342959043.db2.gz HXDOZKJGKXYMEW-UHFFFAOYSA-N 0 0 122.167 1.955 50 0 endogenous,in-man ADAARN CC[C@H]1CCCC[C@H]1O 1690974 342959076 /nfs/dbraw/zinc/95/90/76/342959076.db2.gz CFYUBZHJDXXXQE-JGVFFNPUSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN Cc1c(Cl)nc(N)nc1Cl 1690073 342959093 /nfs/dbraw/zinc/95/90/93/342959093.db2.gz ISVBZKXYQWWVPC-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN CC[C@@H]1CCCC[C@@H]1O 1690977 342959095 /nfs/dbraw/zinc/95/90/95/342959095.db2.gz CFYUBZHJDXXXQE-SFYZADRCSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CCc1cccc2c1NC(=O)C2=O 1690864 342959110 /nfs/dbraw/zinc/95/91/10/342959110.db2.gz YMZGAPGIOFRUFU-UHFFFAOYSA-N 0 0 175.187 1.384 50 0 ADAARN Cc1ccc(C)c(CCO)c1 1691009 342959141 /nfs/dbraw/zinc/95/91/41/342959141.db2.gz JJJCAJWXGQKFCI-UHFFFAOYSA-N 0 0 150.221 1.838 50 0 in-vitro ADAARN Cc1cccc(Cl)[n+]1[O-] 1692665 342959250 /nfs/dbraw/zinc/95/92/50/342959250.db2.gz JNSSVMGPTZYYIW-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 ADAARN Cc1ccc[n+]([O-])c1Cl 1692663 342959332 /nfs/dbraw/zinc/95/93/32/342959332.db2.gz ZGHMADNNOPPAJO-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 in-vitro ADAARN Cc1ccc(C)o1 1693339 342959366 /nfs/dbraw/zinc/95/93/66/342959366.db2.gz GSNUFIFRDBKVIE-UHFFFAOYSA-N 0 0 96.129 1.896 50 0 endogenous,in-man ADAARN C[C@H](CCO)CCCC(C)(C)O 1694745 342959666 /nfs/dbraw/zinc/95/96/66/342959666.db2.gz FPCCDPXRNNVUOM-VIFPVBQESA-N 0 0 174.284 1.946 50 0 endogenous,in-man ADAARN Cc1nnc2ccccn12 1695119 342959674 /nfs/dbraw/zinc/95/96/74/342959674.db2.gz XKXVBWLYSGMTCK-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 in-vitro ADAARN Cc1cc(O)cc(O)c1C=O 1698463 342959905 /nfs/dbraw/zinc/95/99/05/342959905.db2.gz LJFQTUKKYWDRAT-UHFFFAOYSA-N 0 0 152.149 1.219 50 0 in-vitro ADAARN O=C1C=C(c2ccccc2)CO1 1697907 342960050 /nfs/dbraw/zinc/96/00/50/342960050.db2.gz HJJHMYDTEVUBHZ-UHFFFAOYSA-N 0 0 160.172 1.627 50 0 ADAARN CC1=NC(C)(C)CO1 1698118 342960088 /nfs/dbraw/zinc/96/00/88/342960088.db2.gz HZRZMHNRCSIQFT-UHFFFAOYSA-N 0 0 113.160 1.214 50 0 in-vitro ADAARN CCCCCOC=O 1697401 342960098 /nfs/dbraw/zinc/96/00/98/342960098.db2.gz DIQMPQMYFZXDAX-UHFFFAOYSA-N 0 0 116.160 1.350 50 0 endogenous,in-man ADAARN CCCCOC(C)=O 1699905 342960182 /nfs/dbraw/zinc/96/01/82/342960182.db2.gz DKPFZGUDAPQIHT-UHFFFAOYSA-N 0 0 116.160 1.350 50 0 endogenous,in-man ADAARN C[C@H](O)C1CCCC1 1700002 342960193 /nfs/dbraw/zinc/96/01/93/342960193.db2.gz WPCMSUSLCWXTKB-LURJTMIESA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN CC[C@H](C)CCO 1699998 342960223 /nfs/dbraw/zinc/96/02/23/342960223.db2.gz IWTBVKIGCDZRPL-LURJTMIESA-N 0 0 102.177 1.415 50 0 endogenous,in-man ADAARN Cc1nc(-c2ccccn2)no1 1701347 342960314 /nfs/dbraw/zinc/96/03/14/342960314.db2.gz HIYXDTYFKNXLFO-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN CCc1nnc(Cl)s1 1701726 342960359 /nfs/dbraw/zinc/96/03/59/342960359.db2.gz CLUNMUKPUZKTQF-UHFFFAOYSA-N 0 0 148.618 1.754 50 0 in-vitro ADAARN C[C@H](O)C1CCCCC1 1700004 342960372 /nfs/dbraw/zinc/96/03/72/342960372.db2.gz JMSUNAQVHOHLMX-ZETCQYMHSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC=C(C)C 1699503 342960374 /nfs/dbraw/zinc/96/03/74/342960374.db2.gz BKOOMYPCSUNDGP-UHFFFAOYSA-N 0 0 70.135 1.973 50 0 biogenic,in-vitro ADAARN Cc1cccnc1C(=O)[O-] 1701247 342960386 /nfs/dbraw/zinc/96/03/86/342960386.db2.gz LMHIBYREWJHKNZ-UHFFFAOYSA-N 0 0 137.138 1.088 50 0 in-vitro ADAARN C[NH+](C)C[C@H](C(=O)[O-])c1ccccc1 1700311 342960424 /nfs/dbraw/zinc/96/04/24/342960424.db2.gz UQKWCEMNYBVRGY-JTQLQIEISA-N 0 0 193.246 1.416 50 0 in-vitro ADAARN CC[C@H](C)CCCO 1701252 342960430 /nfs/dbraw/zinc/96/04/30/342960430.db2.gz YNPVNLWKVZZBTM-ZETCQYMHSA-N 0 0 116.204 1.805 50 0 ADAARN CC(C)NC(=O)NC(C)C 1703769 342960521 /nfs/dbraw/zinc/96/05/21/342960521.db2.gz BGRWYRAHAFMIBJ-UHFFFAOYSA-N 0 0 144.218 1.102 50 0 in-vitro ADAARN C[C@H]1CCCC[C@H]1O 1701828 342960596 /nfs/dbraw/zinc/96/05/96/342960596.db2.gz NDVWOBYBJYUSMF-NKWVEPMBSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN C[C@@]1(CO)C[C@@H]2C=C[C@H]1C2 1701841 342960601 /nfs/dbraw/zinc/96/06/01/342960601.db2.gz WNHHRXSVKWWRJY-VGMNWLOBSA-N 0 0 138.210 1.581 50 0 ADAARN CNC(=O)NCc1ccc(Cl)cc1 1702473 342960690 /nfs/dbraw/zinc/96/06/90/342960690.db2.gz HVAYRAHLBHKAFM-UHFFFAOYSA-N 0 0 198.653 1.769 50 0 ADAARN CCc1ccccc1O 1706027 342960708 /nfs/dbraw/zinc/96/07/08/342960708.db2.gz IXQGCWUGDFDQMF-UHFFFAOYSA-N 0 0 122.167 1.955 50 0 in-vitro ADAARN CCCC(=O)c1c(O)cc(O)cc1O 1703962 342960749 /nfs/dbraw/zinc/96/07/49/342960749.db2.gz NSFOTVGLNZUKLK-UHFFFAOYSA-N 0 0 196.202 1.786 50 0 ADAARN CN(C)C(=O)c1cc(Cl)ccc1N 1709774 342961086 /nfs/dbraw/zinc/96/10/86/342961086.db2.gz KXTKTZUWGKFUIS-UHFFFAOYSA-N 0 0 198.653 1.624 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](O)C1 1712309 342961206 /nfs/dbraw/zinc/96/12/06/342961206.db2.gz HTSABYAWKQAHBT-BQBZGAKWSA-N 0 0 114.188 1.557 50 0 endogenous,in-man ADAARN CCCCNC(=O)OC 1713850 342961234 /nfs/dbraw/zinc/96/12/34/342961234.db2.gz NYVDNVCZHTXXMW-UHFFFAOYSA-N 0 0 131.175 1.143 50 0 in-vitro ADAARN C[C@H](C(N)=O)c1ccccc1 1712735 342961407 /nfs/dbraw/zinc/96/14/07/342961407.db2.gz DOZZSWAOPDYVLH-ZETCQYMHSA-N 0 0 149.193 1.275 50 0 ADAARN CCCC1=NCCO1 1711791 342961411 /nfs/dbraw/zinc/96/14/11/342961411.db2.gz GXCJLVVUIVSLOQ-UHFFFAOYSA-N 0 0 113.160 1.215 50 0 in-vitro ADAARN CN(C)S(=O)(=O)Cc1ccccc1 1711477 342961419 /nfs/dbraw/zinc/96/14/19/342961419.db2.gz OXDYCJOPPBIFHS-UHFFFAOYSA-N 0 0 199.275 1.078 50 0 ADAARN CN(C)C(=O)CCOc1ccccc1 1720993 342961967 /nfs/dbraw/zinc/96/19/67/342961967.db2.gz RRDFCOCZTMFLBR-UHFFFAOYSA-N 0 0 193.246 1.544 50 0 ADAARN CCCCNC(=O)NCCCC 1719444 342961971 /nfs/dbraw/zinc/96/19/71/342961971.db2.gz AQSQFWLMFCKKMG-UHFFFAOYSA-N 0 0 172.272 1.886 50 0 in-vitro ADAARN CCCC[C@@H](C(C)=O)C(=O)OCC 1718571 342962136 /nfs/dbraw/zinc/96/21/36/342962136.db2.gz ZTOQBHVLCJERBS-VIFPVBQESA-N 0 0 186.251 1.945 50 0 in-vitro ADAARN CCCC[C@@H](C(=O)[O-])[NH+](C)C 1724677 342962293 /nfs/dbraw/zinc/96/22/93/342962293.db2.gz CXLSDGHWWXDHEE-ZETCQYMHSA-N 0 0 159.229 1.191 50 0 ADAARN CC1(C)SC(C)(C)C1=O 1721968 342962485 /nfs/dbraw/zinc/96/24/85/342962485.db2.gz RDTYEOXWKJSNTK-UHFFFAOYSA-N 0 0 144.239 1.860 50 0 in-vitro ADAARN CC1(C)CCCOC1=O 1721533 342962504 /nfs/dbraw/zinc/96/25/04/342962504.db2.gz CJNWCYZELLHABH-UHFFFAOYSA-N 0 0 128.171 1.350 50 0 ADAARN Cc1ccc2c(c1O)C(=O)CC2 1721975 342962541 /nfs/dbraw/zinc/96/25/41/342962541.db2.gz ZASCFLVTYFAIBI-UHFFFAOYSA-N 0 0 162.188 1.830 50 0 ADAARN CNC(=O)n1cnc2ccccc21 1730228 342962710 /nfs/dbraw/zinc/96/27/10/342962710.db2.gz NTLKSZCCIRJNON-UHFFFAOYSA-N 0 0 175.191 1.224 50 0 ADAARN Cc1c(N)ccc(O)c1C 1727325 342962732 /nfs/dbraw/zinc/96/27/32/342962732.db2.gz UBKPLLYABUUFCE-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 in-vitro ADAARN C[C@@]12CCC[C@@](O)(CC(=O)C1)C2 1729872 342962747 /nfs/dbraw/zinc/96/27/47/342962747.db2.gz MUHVVIMPBLWMNW-NXEZZACHSA-N 0 0 168.236 1.661 50 0 ADAARN Cc1cc(C)n2[nH]c(=O)cc2n1 1730223 342962763 /nfs/dbraw/zinc/96/27/63/342962763.db2.gz GTMSGUGXMUVWIS-UHFFFAOYSA-N 0 0 163.180 1.052 50 0 ADAARN C[C@H]1CC(C)(C)NC(=O)O1 1726244 342962854 /nfs/dbraw/zinc/96/28/54/342962854.db2.gz UUQAANCLLJCVDK-YFKPBYRVSA-N 0 0 143.186 1.283 50 0 ADAARN CCCCC(=O)N1CCOCC1 1733513 342962966 /nfs/dbraw/zinc/96/29/66/342962966.db2.gz AASPBTJOWALDEO-UHFFFAOYSA-N 0 0 171.240 1.035 50 0 ADAARN Cc1c(O)cccc1F 1732032 342962976 /nfs/dbraw/zinc/96/29/76/342962976.db2.gz OMGVVVBQKWNRQA-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN C[N@H+](CC(=O)[O-])Cc1ccccc1 1730258 342962993 /nfs/dbraw/zinc/96/29/93/342962993.db2.gz OZKZHAPLKMRAQT-UHFFFAOYSA-N 0 0 179.219 1.203 50 0 in-vitro ADAARN CCn1cnc2c(Cl)ncnc21 1733854 342963177 /nfs/dbraw/zinc/96/31/77/342963177.db2.gz YSKHRCGNQFWRFM-UHFFFAOYSA-N 0 0 182.614 1.500 50 0 in-vitro ADAARN CCCCNC(=O)N1CCCCC1 1736807 342963350 /nfs/dbraw/zinc/96/33/50/342963350.db2.gz DPBMXDHCNDGUNS-UHFFFAOYSA-N 0 0 184.283 1.982 50 0 ADAARN CCCCCSCCO 1736639 342963465 /nfs/dbraw/zinc/96/34/65/342963465.db2.gz GMCYCIFSAJJFSY-UHFFFAOYSA-N 0 0 148.271 1.902 50 0 in-vitro ADAARN CNC(=O)N(C)Cc1ccccc1 1739835 342963473 /nfs/dbraw/zinc/96/34/73/342963473.db2.gz FCKPKRLCONVQKG-UHFFFAOYSA-N 0 0 178.235 1.458 50 0 ADAARN C[C@H]([NH2+]C1CCCCC1)C(=O)[O-] 1742216 342963594 /nfs/dbraw/zinc/96/35/94/342963594.db2.gz BVAUMRCGVHUWOZ-ZETCQYMHSA-N 0 0 171.240 1.382 50 0 ADAARN CCCCCCNC(N)=O 1757786 342963706 /nfs/dbraw/zinc/96/37/06/342963706.db2.gz JUVJQIPDVWOVNP-UHFFFAOYSA-N 0 0 144.218 1.235 50 0 ADAARN CC1SCCS1 1757816 342963723 /nfs/dbraw/zinc/96/37/23/342963723.db2.gz CARJCVDELAMAEJ-UHFFFAOYSA-N 0 0 120.242 1.812 50 0 endogenous,in-man ADAARN CN(C)C(=O)c1ccc(O)cc1 1750540 342963725 /nfs/dbraw/zinc/96/37/25/342963725.db2.gz UJCPSWBVHQROQF-UHFFFAOYSA-N 0 0 165.192 1.094 50 0 in-vitro ADAARN CN(C)C(=O)c1ccccc1O 1750530 342963738 /nfs/dbraw/zinc/96/37/38/342963738.db2.gz UBAYZMJYXBTDBB-UHFFFAOYSA-N 0 0 165.192 1.094 50 0 in-vitro ADAARN CN(C)C(=O)OC(C)(C)C 1756757 342963754 /nfs/dbraw/zinc/96/37/54/342963754.db2.gz RJSZFSOFYVMDIC-UHFFFAOYSA-N 0 0 145.202 1.483 50 0 in-vitro ADAARN Cc1c[n+]([O-])ccc1Br 1761180 342964131 /nfs/dbraw/zinc/96/41/31/342964131.db2.gz KHPKSGWJJIGDTI-UHFFFAOYSA-N 0 0 188.024 1.391 50 0 in-vitro ADAARN C[C@H](C(=O)c1ccccc1)N(C)C 1761318 342964152 /nfs/dbraw/zinc/96/41/52/342964152.db2.gz KBHMHROOFHVLBA-SECBINFHSA-N 0 0 177.247 1.819 50 0 in-man ADAARN CC(C)c1cc[n+]([O-])cc1 1763565 342964192 /nfs/dbraw/zinc/96/41/92/342964192.db2.gz WHHSRRQBFPSMIO-UHFFFAOYSA-N 0 0 137.182 1.443 50 0 ADAARN Cc1ccc(O)c(CO)c1 1760426 342964229 /nfs/dbraw/zinc/96/42/29/342964229.db2.gz ZUVDVLYXIZFDRM-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 ADAARN Cc1ccc(C(=O)CO)cc1 1767949 342964420 /nfs/dbraw/zinc/96/44/20/342964420.db2.gz BFOWHGYYZRTDOV-UHFFFAOYSA-N 0 0 150.177 1.170 50 0 in-vitro ADAARN CCCC/C=C/CO 1765531 342964502 /nfs/dbraw/zinc/96/45/02/342964502.db2.gz ASFYPVGAALGVNR-AATRIKPKSA-N 0 0 114.188 1.725 50 0 biogenic,in-vitro ADAARN CCCCCC[C@@H]([NH3+])C(=O)[O-] 1845870 342964721 /nfs/dbraw/zinc/96/47/21/342964721.db2.gz AKVBCGQVQXPRLD-SSDOTTSWSA-N 0 0 159.229 1.369 50 0 endogenous,in-man ADAARN CCC(F)(F)F 1847439 342964725 /nfs/dbraw/zinc/96/47/25/342964725.db2.gz KDWQLICBSFIDRM-UHFFFAOYSA-N 0 0 98.067 1.959 50 0 ADAARN CC(C)c1ccc(C(N)=O)cc1 1845948 342964814 /nfs/dbraw/zinc/96/48/14/342964814.db2.gz JFYDEFSWRWLDGE-UHFFFAOYSA-N 0 0 163.220 1.909 50 0 ADAARN CCCC[C@H](C)O 1850485 342965091 /nfs/dbraw/zinc/96/50/91/342965091.db2.gz QNVRIHYSUZMSGM-LURJTMIESA-N 0 0 102.177 1.557 50 0 in-vitro,metabolite ADAARN Cc1ncc2c(n1)CSC2 1850507 342965107 /nfs/dbraw/zinc/96/51/07/342965107.db2.gz XSUYIZJJKIKWFN-UHFFFAOYSA-N 0 0 152.222 1.532 50 0 endogenous,in-man ADAARN CC(C)[C@H](C)CO 1853446 342965113 /nfs/dbraw/zinc/96/51/13/342965113.db2.gz SXSWMAUXEHKFGX-ZCFIWIBFSA-N 0 0 102.177 1.271 50 0 ADAARN CCn1cccc1C(C)=O 1850460 342965125 /nfs/dbraw/zinc/96/51/25/342965125.db2.gz HQADRFRTIALOCB-UHFFFAOYSA-N 0 0 137.182 1.711 50 0 endogenous,in-man ADAARN Cc1cnc(C(C)C)cn1 1850662 342965129 /nfs/dbraw/zinc/96/51/29/342965129.db2.gz PGTQKVQDZHXLOP-UHFFFAOYSA-N 0 0 136.198 1.908 50 0 endogenous,in-man ADAARN CC(C)[C@@H](C)CO 1853444 342965138 /nfs/dbraw/zinc/96/51/38/342965138.db2.gz SXSWMAUXEHKFGX-LURJTMIESA-N 0 0 102.177 1.271 50 0 in-vitro ADAARN Cc1ccc(SCC(N)=O)cc1 1855827 342965203 /nfs/dbraw/zinc/96/52/03/342965203.db2.gz OUXWFAJIPHIEII-UHFFFAOYSA-N 0 0 181.260 1.572 50 0 ADAARN CC1OC(C)OC(C)OC(C)O1 1851028 342965227 /nfs/dbraw/zinc/96/52/27/342965227.db2.gz GKKDCARASOJPNG-UHFFFAOYSA-N 0 0 176.212 1.450 50 0 in-vitro ADAARN CCC(=O)CSC 1850679 342965252 /nfs/dbraw/zinc/96/52/52/342965252.db2.gz GOAGGJDTOMPTSA-UHFFFAOYSA-N 0 0 118.201 1.329 50 0 endogenous,in-man ADAARN CCc1cc(OC)c(O)c(OC)c1 1850660 342965268 /nfs/dbraw/zinc/96/52/68/342965268.db2.gz PJWDIHUFLXQRFF-UHFFFAOYSA-N 0 0 182.219 1.972 50 0 endogenous,in-man ADAARN CCc1nc(C)c(C)o1 1850395 342965286 /nfs/dbraw/zinc/96/52/86/342965286.db2.gz LCYOFVYHDBWYSI-UHFFFAOYSA-N 0 0 125.171 1.854 50 0 endogenous,in-man ADAARN CCCCCO[N+](=O)[O-] 1850910 342965299 /nfs/dbraw/zinc/96/52/99/342965299.db2.gz HSNWZBCBUUSSQD-UHFFFAOYSA-N 0 0 133.147 1.385 50 0 in-vitro ADAARN CC[C@@H](CCC(C)C)C(N)=O 1852386 342965321 /nfs/dbraw/zinc/96/53/21/342965321.db2.gz MXZJHUFPDPEROD-QMMMGPOBSA-N 0 0 157.257 1.934 50 0 ADAARN CC(C)[C@@H]1OC[C@H](C)O1 1871730 342965377 /nfs/dbraw/zinc/96/53/77/342965377.db2.gz NWXXKKDLGZLEGH-NKWVEPMBSA-N 0 0 130.187 1.404 50 0 endogenous,in-man ADAARN C[C@H](O)c1ccc2c(c1)OCO2 1867185 342965440 /nfs/dbraw/zinc/96/54/40/342965440.db2.gz ZHKALZZEGVFZQA-LURJTMIESA-N 0 0 166.176 1.469 50 0 in-vitro ADAARN Cc1cncc(O)c1 1871320 342965502 /nfs/dbraw/zinc/96/55/02/342965502.db2.gz RYJNCIGFPWGVPA-UHFFFAOYSA-N 0 0 109.128 1.096 50 0 ADAARN CC(C)[C@@H]1OC[C@@H](C)O1 1871732 342965526 /nfs/dbraw/zinc/96/55/26/342965526.db2.gz NWXXKKDLGZLEGH-RNFRBKRXSA-N 0 0 130.187 1.404 50 0 endogenous,in-man ADAARN Cc1cccn2c(=O)cc(Cl)nc12 1868540 342965549 /nfs/dbraw/zinc/96/55/49/342965549.db2.gz TWSQBKNZAQIZSI-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 in-vitro ADAARN Cc1cc(C(=O)[O-])c(CCC[NH3+])s1 1867666 342965611 /nfs/dbraw/zinc/96/56/11/342965611.db2.gz QTOOFVHNLJNCHA-UHFFFAOYSA-N 0 0 199.275 1.646 50 0 ADAARN CCCCc1nnc(N)s1 1871295 342965644 /nfs/dbraw/zinc/96/56/44/342965644.db2.gz ZVMPWERUANCLFH-UHFFFAOYSA-N 0 0 157.242 1.463 50 0 in-vitro ADAARN CCn1cccc1 1866964 342965676 /nfs/dbraw/zinc/96/56/76/342965676.db2.gz VPUAYOJTHRDUTK-UHFFFAOYSA-N 0 0 95.145 1.508 50 0 in-vitro ADAARN Cc1coc(=S)[nH]1 1870618 342965687 /nfs/dbraw/zinc/96/56/87/342965687.db2.gz QBOFLCYFXQBLPQ-UHFFFAOYSA-N 0 0 115.157 1.646 50 0 in-vitro ADAARN C[N@@H+]1CCc2cc(O)ccc2C1 2002143 342966004 /nfs/dbraw/zinc/96/60/04/342966004.db2.gz BMLTXAQSFDCMHA-UHFFFAOYSA-N 0 0 163.220 1.380 50 0 ADAARN CCCNC(=O)c1ccccc1N 1926700 342966015 /nfs/dbraw/zinc/96/60/15/342966015.db2.gz XFIFLMUVUBNJEY-UHFFFAOYSA-N 0 0 178.235 1.409 50 0 in-vitro ADAARN Cc1cccc(CCO)c1 1995128 342966023 /nfs/dbraw/zinc/96/60/23/342966023.db2.gz KWHVBVJDKLSOTB-UHFFFAOYSA-N 0 0 136.194 1.530 50 0 in-vitro ADAARN CC(C)c1cnccn1 2011524 342966443 /nfs/dbraw/zinc/96/64/43/342966443.db2.gz GIMBKDZNMKTZMG-UHFFFAOYSA-N 0 0 122.171 1.600 50 0 endogenous,in-man ADAARN CC(C)Cc1cnccn1 2011523 342966518 /nfs/dbraw/zinc/96/65/18/342966518.db2.gz YAIMUUJMEBJXAA-UHFFFAOYSA-N 0 0 136.198 1.675 50 0 ADAARN Cc1nccnc1CC(C)C 2019416 342966831 /nfs/dbraw/zinc/96/68/31/342966831.db2.gz ZHMIODDNZRIENW-UHFFFAOYSA-N 0 0 150.225 1.984 50 0 endogenous,in-man ADAARN CCC[NH2+]Cc1ccco1 2017758 342966801 /nfs/dbraw/zinc/96/68/01/342966801.db2.gz LPPWAQZJYMWSHG-UHFFFAOYSA-N 0 0 139.198 1.779 50 0 in-vitro ADAARN Cc1ccc(CO)c(C)c1 2018470 342966809 /nfs/dbraw/zinc/96/68/09/342966809.db2.gz QUIMJTKRVOBTQN-UHFFFAOYSA-N 0 0 136.194 1.796 50 0 in-vitro ADAARN C[C@H](O)C(Cl)(Cl)Cl 2015897 342966824 /nfs/dbraw/zinc/96/68/24/342966824.db2.gz HCMBPASAOZIEDZ-REOHCLBHSA-N 0 0 163.431 1.737 50 0 in-vitro ADAARN CCc1cnc(C)c(C)n1 2018675 342966905 /nfs/dbraw/zinc/96/69/05/342966905.db2.gz CIBKSMZEVHTQLG-UHFFFAOYSA-N 0 0 136.198 1.656 50 0 endogenous,in-man ADAARN C[C@H]1Oc2ccccc2C[C@@H]1[NH+](C)C 2014912 342966907 /nfs/dbraw/zinc/96/69/07/342966907.db2.gz FDJAKSHVOONYHX-KOLCDFICSA-N 0 0 191.274 1.940 50 0 in-man ADAARN C[C@H]1CCC[C@H]1O 2014867 342966918 /nfs/dbraw/zinc/96/69/18/342966918.db2.gz BVIJQMCYYASIFP-NTSWFWBYSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CN1CCc2ccccc21 2017685 342966929 /nfs/dbraw/zinc/96/69/29/342966929.db2.gz FIRXFHJQGIIJDB-UHFFFAOYSA-N 0 0 133.194 1.679 50 0 in-vitro ADAARN Cc1c(F)nc(F)nc1F 2025691 342967092 /nfs/dbraw/zinc/96/70/92/342967092.db2.gz AZVALKSFVWAVOL-UHFFFAOYSA-N 0 0 148.087 1.202 50 0 ADAARN C[C@]1(c2ccccc2)CNC(=S)N1 2019779 342967144 /nfs/dbraw/zinc/96/71/44/342967144.db2.gz TVFHYGQOWWPMMJ-SNVBAGLBSA-N 0 0 192.287 1.380 50 0 ADAARN CCc1cnc(C)cn1 2019686 342967211 /nfs/dbraw/zinc/96/72/11/342967211.db2.gz OXCKCFJIKRGXMM-UHFFFAOYSA-N 0 0 122.171 1.347 50 0 endogenous,in-man ADAARN CCCCNC(=O)c1ccccc1N 2022238 342967216 /nfs/dbraw/zinc/96/72/16/342967216.db2.gz MXZDMUOYQBHOCH-UHFFFAOYSA-N 0 0 192.262 1.799 50 0 in-vitro ADAARN CC[C@@](O)(CC(N)=O)c1ccccc1 2020469 342967227 /nfs/dbraw/zinc/96/72/27/342967227.db2.gz MOHYRCCDARWQRM-LLVKDONJSA-N 0 0 193.246 1.160 50 0 ADAARN C[C@@]1(c2ccccc2)CNC(=S)N1 2019778 342967237 /nfs/dbraw/zinc/96/72/37/342967237.db2.gz TVFHYGQOWWPMMJ-JTQLQIEISA-N 0 0 192.287 1.380 50 0 ADAARN CCc1nc(C)cnc1C 2019685 342967265 /nfs/dbraw/zinc/96/72/65/342967265.db2.gz WHMWOHBXYIZFPF-UHFFFAOYSA-N 0 0 136.198 1.656 50 0 endogenous,in-man ADAARN CC1(C)[C@H]2CC[C@]1(C)C(=O)NC2=O 2026036 342967267 /nfs/dbraw/zinc/96/72/67/342967267.db2.gz NRQVXWNPFZZDMQ-QUBYGPBYSA-N 0 0 181.235 1.085 50 0 ADAARN CCCOc1cc(C=O)ccc1O 2024029 342967299 /nfs/dbraw/zinc/96/72/99/342967299.db2.gz CBKYEFKMNADVGO-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 ADAARN Cc1nc(-c2cccnc2)no1 2023566 342967304 /nfs/dbraw/zinc/96/73/04/342967304.db2.gz UPZLTNFTZQZHHR-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN C[C@]1(O)COc2ccccc2O1 2026730 342967306 /nfs/dbraw/zinc/96/73/06/342967306.db2.gz HFJSLKSYNBUEIM-SECBINFHSA-N 0 0 166.176 1.166 50 0 ADAARN C[NH+](C)[C@H](C(=O)[O-])c1ccccc1 2033255 342967433 /nfs/dbraw/zinc/96/74/33/342967433.db2.gz MLOBRLOZPSSKKO-VIFPVBQESA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN Cc1ccsn1 2031401 342967462 /nfs/dbraw/zinc/96/74/62/342967462.db2.gz WOTIUKDGJBXFLG-UHFFFAOYSA-N 0 0 99.158 1.452 50 0 ADAARN CCCCOCC 2031618 342967519 /nfs/dbraw/zinc/96/75/19/342967519.db2.gz PZHIWRCQKBBTOW-UHFFFAOYSA-N 0 0 102.177 1.823 50 0 ADAARN Cc1cccc2c1OCC2=O 2031508 342967553 /nfs/dbraw/zinc/96/75/53/342967553.db2.gz FRLLIMIJMRLFCC-UHFFFAOYSA-N 0 0 148.161 1.570 50 0 in-vitro ADAARN Cc1nc(C)nc(Cl)n1 2034048 342967685 /nfs/dbraw/zinc/96/76/85/342967685.db2.gz FGIXHVLABNVHKI-UHFFFAOYSA-N 0 0 143.577 1.142 50 0 ADAARN CC1(C)CCCC(=O)N1 2028889 342967590 /nfs/dbraw/zinc/96/75/90/342967590.db2.gz RXGUEHFXILQWQO-UHFFFAOYSA-N 0 0 127.187 1.065 50 0 ADAARN CCCC[C@@H](C)CO 2032619 342967607 /nfs/dbraw/zinc/96/76/07/342967607.db2.gz LCFKURIJYIJNRU-SSDOTTSWSA-N 0 0 116.204 1.805 50 0 ADAARN CCc1ccc(CO)cc1 2031133 342967613 /nfs/dbraw/zinc/96/76/13/342967613.db2.gz YSLBFFIVJGJBSA-UHFFFAOYSA-N 0 0 136.194 1.741 50 0 in-vitro ADAARN C[C@@]1(C2CCCCC2)NC(=O)NC1=O 2033982 342967661 /nfs/dbraw/zinc/96/76/61/342967661.db2.gz YBMOLUUAPATTDX-JTQLQIEISA-N 0 0 196.250 1.165 50 0 in-vitro ADAARN CC[C@H](C)OC 2029846 342967678 /nfs/dbraw/zinc/96/76/78/342967678.db2.gz FVNIMHIOIXPIQT-YFKPBYRVSA-N 0 0 88.150 1.431 50 0 in-vitro ADAARN CCCC[C@H](C)CO 2032622 342967699 /nfs/dbraw/zinc/96/76/99/342967699.db2.gz LCFKURIJYIJNRU-ZETCQYMHSA-N 0 0 116.204 1.805 50 0 in-vitro ADAARN Cc1cc[nH]c1 2034399 342967776 /nfs/dbraw/zinc/96/77/76/342967776.db2.gz FEKWWZCCJDUWLY-UHFFFAOYSA-N 0 0 81.118 1.323 50 0 in-vivo ADAARN Cc1ccc2c(c1)C(=O)C(=O)N2 2034456 342967788 /nfs/dbraw/zinc/96/77/88/342967788.db2.gz VAJCSPZKMVQIAP-UHFFFAOYSA-N 0 0 161.160 1.130 50 0 biogenic,in-vitro ADAARN CCCCC(C)=O 2034597 342967795 /nfs/dbraw/zinc/96/77/95/342967795.db2.gz QQZOPKMRPOGIEB-UHFFFAOYSA-N 0 0 100.161 1.766 50 0 endogenous,in-man ADAARN CCn1c(=O)oc2ccccc21 2034323 342967839 /nfs/dbraw/zinc/96/78/39/342967839.db2.gz CQEWMIYTLWJAAY-UHFFFAOYSA-N 0 0 163.176 1.614 50 0 ADAARN CC[C@H](O)C(C)C 2034718 342967847 /nfs/dbraw/zinc/96/78/47/342967847.db2.gz ISTJMQSHILQAEC-LURJTMIESA-N 0 0 102.177 1.413 50 0 in-vitro ADAARN CCC(=O)C(C)C 2034716 342967924 /nfs/dbraw/zinc/96/79/24/342967924.db2.gz HYTRYEXINDDXJK-UHFFFAOYSA-N 0 0 100.161 1.622 50 0 endogenous,in-man ADAARN CCc1cccc(N)c1 2034642 342967950 /nfs/dbraw/zinc/96/79/50/342967950.db2.gz AMKPQMFZCBTTAT-UHFFFAOYSA-N 0 0 121.183 1.831 50 0 in-vitro ADAARN CC(C)[C@H](C)O 2034503 342967964 /nfs/dbraw/zinc/96/79/64/342967964.db2.gz MXLMTQWGSQIYOW-YFKPBYRVSA-N 0 0 88.150 1.023 50 0 endogenous,in-man ADAARN CCC(OC)OC 2037629 342968156 /nfs/dbraw/zinc/96/81/56/342968156.db2.gz UIOXNNAWANDJCZ-UHFFFAOYSA-N 0 0 104.149 1.015 50 0 ADAARN CCCC(=O)CC 2034635 342968025 /nfs/dbraw/zinc/96/80/25/342968025.db2.gz PFCHFHIRKBAQGU-UHFFFAOYSA-N 0 0 100.161 1.766 50 0 endogenous,in-man ADAARN CC[C@@](C)(O)C(C)C 2034547 342968027 /nfs/dbraw/zinc/96/80/27/342968027.db2.gz RFZHJHSNHYIRNE-SSDOTTSWSA-N 0 0 116.204 1.803 50 0 ADAARN C[C@H](OCCO)c1ccccc1 2037588 342968168 /nfs/dbraw/zinc/96/81/68/342968168.db2.gz BMHHGQVJEGDNJM-VIFPVBQESA-N 0 0 166.220 1.757 50 0 ADAARN CC[C@@H](O)C(C)(C)C 2038208 342968197 /nfs/dbraw/zinc/96/81/97/342968197.db2.gz HMSVXZJWPVIVIV-ZCFIWIBFSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CCCCOC[C@H](C)O 2037399 342968231 /nfs/dbraw/zinc/96/82/31/342968231.db2.gz RWNUSVWFHDHRCJ-ZETCQYMHSA-N 0 0 132.203 1.184 50 0 ADAARN CC(C)OC(=O)[C@@H](O)c1ccccc1 2038071 342968285 /nfs/dbraw/zinc/96/82/85/342968285.db2.gz SCJJMBMUZTUIJU-JTQLQIEISA-N 0 0 194.230 1.672 50 0 in-vitro ADAARN CCc1ccco1 2037726 342968288 /nfs/dbraw/zinc/96/82/88/342968288.db2.gz HLPIHRDZBHXTFJ-UHFFFAOYSA-N 0 0 96.129 1.842 50 0 endogenous,in-man ADAARN C[C@H](CO)Oc1ccccc1 2038044 342968289 /nfs/dbraw/zinc/96/82/89/342968289.db2.gz LOJHHQNEBFCTQK-MRVPVSSYSA-N 0 0 152.193 1.446 50 0 ADAARN CCCCOCCCCO 2038051 342968313 /nfs/dbraw/zinc/96/83/13/342968313.db2.gz OBXQRJAQMQQZMY-UHFFFAOYSA-N 0 0 146.230 1.576 50 0 in-vitro ADAARN CC1=NCCS1 2038687 342968399 /nfs/dbraw/zinc/96/83/99/342968399.db2.gz JUIQOABNSLTJSW-UHFFFAOYSA-N 0 0 101.174 1.152 50 0 endogenous,in-man ADAARN C[C@H]1CCC(=O)C1 2039266 342968545 /nfs/dbraw/zinc/96/85/45/342968545.db2.gz AOKRXIIIYJGNNU-YFKPBYRVSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN C[C@H](O)[C@H](O)c1ccccc1 2039190 342968548 /nfs/dbraw/zinc/96/85/48/342968548.db2.gz MZQZXSHFWDHNOW-CBAPKCEASA-N 0 0 152.193 1.101 50 0 biogenic ADAARN CCc1cccc(C)n1 2039879 342968549 /nfs/dbraw/zinc/96/85/49/342968549.db2.gz SFSXNVBMAODLGN-UHFFFAOYSA-N 0 0 121.183 1.952 50 0 in-vitro ADAARN O[C@@H](CF)c1ccccc1 2040599 342968555 /nfs/dbraw/zinc/96/85/55/342968555.db2.gz FXOFPSAANUWIIM-QMMMGPOBSA-N 0 0 140.157 1.690 50 0 ADAARN CC(=O)[C@@H]1Cc2ccccc21 2039977 342968602 /nfs/dbraw/zinc/96/86/02/342968602.db2.gz HRBWEKNHUNICAM-JTQLQIEISA-N 0 0 146.189 1.915 50 0 in-vitro ADAARN CCCCC[C@H](O)CCO 5820872 343008895 /nfs/dbraw/zinc/00/88/95/343008895.db2.gz DCTMXCOHGKSXIZ-QMMMGPOBSA-N 0 0 146.230 1.310 50 0 endogenous,in-man ADAARN Cc1nc(Cl)nc(Cl)n1 2039059 342968642 /nfs/dbraw/zinc/96/86/42/342968642.db2.gz BFUGAHPTVMZLAC-UHFFFAOYSA-N 0 0 163.995 1.487 50 0 ADAARN Cc1ccccc1-c1nnc(N)o1 2039274 342968662 /nfs/dbraw/zinc/96/86/62/342968662.db2.gz FOBZVVKLLZAFGN-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN CC[C@H](C)CO 2040993 342968674 /nfs/dbraw/zinc/96/86/74/342968674.db2.gz QPRQEDXDYOZYLA-YFKPBYRVSA-N 0 0 88.150 1.025 50 0 endogenous,in-man ADAARN CCC(=O)CCC(C)=O 2039301 342968703 /nfs/dbraw/zinc/96/87/03/342968703.db2.gz HGRGPAAXHOTBAM-UHFFFAOYSA-N 0 0 128.171 1.335 50 0 ADAARN CC[C@H](O)C(F)(F)F 8698395 343019325 /nfs/dbraw/zinc/01/93/25/343019325.db2.gz IBWNUWSYEJOUAH-VKHMYHEASA-N 0 0 128.093 1.320 50 0 in-vitro ADAARN CC(C)OC(C)C 2041093 342968891 /nfs/dbraw/zinc/96/88/91/342968891.db2.gz ZAFNJMIOTHYJRJ-UHFFFAOYSA-N 0 0 102.177 1.820 50 0 in-vitro ADAARN CCCC[C@H](C(=O)[O-])[NH+](C)C 2042750 342968894 /nfs/dbraw/zinc/96/88/94/342968894.db2.gz CXLSDGHWWXDHEE-SSDOTTSWSA-N 0 0 159.229 1.191 50 0 ADAARN CCCCOCCOC(C)=O 2041057 342968944 /nfs/dbraw/zinc/96/89/44/342968944.db2.gz NQBXSWAWVZHKBZ-UHFFFAOYSA-N 0 0 160.213 1.366 50 0 ADAARN C[C@H](O)Cc1ccc2c(c1)OCO2 2042337 342968955 /nfs/dbraw/zinc/96/89/55/342968955.db2.gz RVMKZYKJYMJYDG-ZETCQYMHSA-N 0 0 180.203 1.339 50 0 in-vitro ADAARN Cc1ccc(N2CC[C@H](O)C2)cc1 2042845 342969012 /nfs/dbraw/zinc/96/90/12/342969012.db2.gz MFMIXUZLFWTAEC-NSHDSACASA-N 0 0 177.247 1.566 50 0 ADAARN Cc1cccc(C)c1C[C@@H]([NH3+])C(=O)[O-] 2046236 342969229 /nfs/dbraw/zinc/96/92/29/342969229.db2.gz VEQOZHOWFAVBOO-SNVBAGLBSA-N 0 0 193.246 1.258 50 0 ADAARN C[C@]([NH3+])(C(=O)[O-])c1cccc(Cl)c1 2046045 342969306 /nfs/dbraw/zinc/96/93/06/342969306.db2.gz IPGVRQPFJILBHA-SECBINFHSA-N 0 0 199.637 1.599 50 0 ADAARN Cc1cc(C)cc(OC[C@H](O)CO)c1 2045747 342969346 /nfs/dbraw/zinc/96/93/46/342969346.db2.gz BUPIGXJCEVUNSJ-SNVBAGLBSA-N 0 0 196.246 1.035 50 0 in-vitro ADAARN CCCCCC[C@@]1(C)NC(=O)NC1=O 2044986 342969348 /nfs/dbraw/zinc/96/93/48/342969348.db2.gz IRPZLZDRELZAHU-SNVBAGLBSA-N 0 0 198.266 1.555 50 0 ADAARN C[NH+](C)C[C@@H](C(=O)[O-])c1ccccc1 2046040 342969357 /nfs/dbraw/zinc/96/93/57/342969357.db2.gz UQKWCEMNYBVRGY-SNVBAGLBSA-N 0 0 193.246 1.416 50 0 in-vitro ADAARN C[C@@]1(c2ccccc2)CCC(=O)NC1 2045159 342969394 /nfs/dbraw/zinc/96/93/94/342969394.db2.gz VUKGJPNDNWZTOQ-GFCCVEGCSA-N 0 0 189.258 1.854 50 0 in-vitro ADAARN CCCC[C@H](C(C)=O)C(=O)OCC 2045744 342969463 /nfs/dbraw/zinc/96/94/63/342969463.db2.gz ZTOQBHVLCJERBS-SECBINFHSA-N 0 0 186.251 1.945 50 0 in-vitro ADAARN CC1(C)CC(=O)CCO1 2077870 342969522 /nfs/dbraw/zinc/96/95/22/342969522.db2.gz BWMNOXJVRHGUQM-UHFFFAOYSA-N 0 0 128.171 1.145 50 0 in-vitro ADAARN CC[C@](C)(O)C1CC1 2048647 342969546 /nfs/dbraw/zinc/96/95/46/342969546.db2.gz SHRBLGWQGLJAOG-ZETCQYMHSA-N 0 0 114.188 1.557 50 0 ADAARN CC[C@@]([NH3+])(C(=O)[O-])c1ccc(F)cc1 2048195 342969552 /nfs/dbraw/zinc/96/95/52/342969552.db2.gz LMDGQKYLPGTGPR-JTQLQIEISA-N 0 0 197.209 1.474 50 0 in-vitro ADAARN CC1=C(C=NNC(N)=O)CCCC1 2143464 342969595 /nfs/dbraw/zinc/96/95/95/342969595.db2.gz SNORNDIJWKDGOY-UHFFFAOYSA-N 0 0 181.239 1.531 50 0 ADAARN CCCC[C@@H](O)c1ccc[n+]([O-])c1 2164550 342970376 /nfs/dbraw/zinc/97/03/76/342970376.db2.gz JCYIJJNVIISDIF-SNVBAGLBSA-N 0 0 181.235 1.544 50 0 ADAARN C[C@H](O)C1=CCC=C1 2048478 342969679 /nfs/dbraw/zinc/96/96/79/342969679.db2.gz WFAQZZXHWAINCA-LURJTMIESA-N 0 0 110.156 1.254 50 0 ADAARN C[C@@H](O)C1=CCC=C1 2048479 342969698 /nfs/dbraw/zinc/96/96/98/342969698.db2.gz WFAQZZXHWAINCA-ZCFIWIBFSA-N 0 0 110.156 1.254 50 0 ADAARN CCCCC(=O)NCc1ccccn1 2057685 342969791 /nfs/dbraw/zinc/96/97/91/342969791.db2.gz JDROCJLUZIJAQK-UHFFFAOYSA-N 0 0 192.262 1.888 50 0 ADAARN CC[C@H]1CCCC1=O 2162286 342969941 /nfs/dbraw/zinc/96/99/41/342969941.db2.gz PPTKUTYPOKHBTL-LURJTMIESA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN Cc1cn(Cc2ccccc2)[nH]c1=O 2145827 342969948 /nfs/dbraw/zinc/96/99/48/342969948.db2.gz FLTDBSDFIDXAFO-UHFFFAOYSA-N 0 0 188.230 1.945 50 0 ADAARN CC1=NC(C)(C)C[C@H](C)O1 2146685 342970028 /nfs/dbraw/zinc/97/00/28/342970028.db2.gz LZSGJOXDYPFFQB-LURJTMIESA-N 0 0 141.214 1.992 50 0 ADAARN CCCC(=O)[C@@H](O)CCC 2164143 342970084 /nfs/dbraw/zinc/97/00/84/342970084.db2.gz BVEYJWQCMOVMAR-ZETCQYMHSA-N 0 0 144.214 1.517 50 0 endogenous,in-man ADAARN Cc1c(C=O)[nH]c(C=O)c1C 2155778 342970152 /nfs/dbraw/zinc/97/01/52/342970152.db2.gz OBJSCIPKJZMQMD-UHFFFAOYSA-N 0 0 151.165 1.257 50 0 ADAARN CC1=NC(C)(C)C[C@@H](C)O1 2146688 342970202 /nfs/dbraw/zinc/97/02/02/342970202.db2.gz LZSGJOXDYPFFQB-ZCFIWIBFSA-N 0 0 141.214 1.992 50 0 ADAARN CCCCS(=O)(=O)CC 2165064 342970448 /nfs/dbraw/zinc/97/04/48/342970448.db2.gz PVSJGAIWOIMZFG-UHFFFAOYSA-N 0 0 150.243 1.221 50 0 ADAARN Cc1ccc(Cl)c2c1NC(=O)C2=O 2169011 342970469 /nfs/dbraw/zinc/97/04/69/342970469.db2.gz MWCJCUFHPFXQLS-UHFFFAOYSA-N 0 0 195.605 1.783 50 0 in-vivo ADAARN Cc1ccc2c(c1C)NC(=O)C2=O 2169015 342970505 /nfs/dbraw/zinc/97/05/05/342970505.db2.gz GVRLEGBOODEAOX-UHFFFAOYSA-N 0 0 175.187 1.438 50 0 biogenic,in-vitro ADAARN Cc1cccc(NC(N)=S)c1C 2168508 342970508 /nfs/dbraw/zinc/97/05/08/342970508.db2.gz VDTKXIMDQWHJSA-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 ADAARN CCCCCS(=O)(=O)CC 2172939 342970773 /nfs/dbraw/zinc/97/07/73/342970773.db2.gz LCGJGVKAKOQMHO-UHFFFAOYSA-N 0 0 164.270 1.611 50 0 ADAARN CCCCNC(=O)c1cccc(N)c1 2171321 342970884 /nfs/dbraw/zinc/97/08/84/342970884.db2.gz KHNPBDZUBXOTRQ-UHFFFAOYSA-N 0 0 192.262 1.799 50 0 ADAARN CC[C@@H](CO)C(C)C 2172058 342970888 /nfs/dbraw/zinc/97/08/88/342970888.db2.gz OXFFPTMSBXBVLZ-ZETCQYMHSA-N 0 0 116.204 1.661 50 0 ADAARN CCc1cccc(NC(N)=S)c1 2169703 342970891 /nfs/dbraw/zinc/97/08/91/342970891.db2.gz FNHWAKASGNKIDD-UHFFFAOYSA-N 0 0 180.276 1.905 50 0 in-vitro ADAARN CCCC[C@@]1(C)NC(=S)N(C)N1 2190583 342970925 /nfs/dbraw/zinc/97/09/25/342970925.db2.gz XCVIFALFCYZEFY-QMMMGPOBSA-N 0 0 187.312 1.217 50 0 ADAARN C[C@H]1CC[C@H](O)C1 2242640 342970944 /nfs/dbraw/zinc/97/09/44/342970944.db2.gz VEALHWXMCIRWGC-WDSKDSINSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN Cc1nc(F)nc(F)c1Cl 2243611 342971148 /nfs/dbraw/zinc/97/11/48/342971148.db2.gz RMULVUFPLMJWOK-UHFFFAOYSA-N 0 0 164.542 1.717 50 0 in-vitro ADAARN COc1cc(Cl)ccc1NN 2243457 342971222 /nfs/dbraw/zinc/97/12/22/342971222.db2.gz YIDIKJSWGQZUIA-UHFFFAOYSA-N 0 0 172.615 1.634 50 0 ADAARN Cc1ccc(O)c(F)c1 2243235 342971248 /nfs/dbraw/zinc/97/12/48/342971248.db2.gz WJKISRFVKIOBCQ-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1ccc(CO)c(F)c1 2243230 342971268 /nfs/dbraw/zinc/97/12/68/342971268.db2.gz AAXNIIRIRHQSSX-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN Cc1cc(F)cc(CO)c1 2243218 342971284 /nfs/dbraw/zinc/97/12/84/342971284.db2.gz NFWAPXBWQXGLFJ-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 ADAARN CCc1ccc(C=O)o1 2243037 342971330 /nfs/dbraw/zinc/97/13/30/342971330.db2.gz XADGZBXFWQHBDB-UHFFFAOYSA-N 0 0 124.139 1.655 50 0 in-vitro ADAARN Cc1cc(NN)ccc1Cl 2243488 342971345 /nfs/dbraw/zinc/97/13/45/342971345.db2.gz WBLZYMCYCNYASJ-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN Cc1ccc(N)c(Cl)c1O 2243463 342971393 /nfs/dbraw/zinc/97/13/93/342971393.db2.gz XYRDGCCCBJITBH-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 in-vitro ADAARN Cc1ccc(C=O)c(F)c1 2243229 342971403 /nfs/dbraw/zinc/97/14/03/342971403.db2.gz MVDRIMBGRZBWPE-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1ccc(NN)cc1F 2243288 342971439 /nfs/dbraw/zinc/97/14/39/342971439.db2.gz PNRQXRHFMKMXGX-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 in-vitro ADAARN Cc1nc(F)ccc1N 2383956 342971759 /nfs/dbraw/zinc/97/17/59/342971759.db2.gz XXWLHILHNANUFH-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1ccc(Cn2ccc(N)n2)cc1 2388725 342971762 /nfs/dbraw/zinc/97/17/62/342971762.db2.gz BJZYOOWPWOYDPH-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Cc1cc[n+]([O-])c2ccccc12 2383192 342971765 /nfs/dbraw/zinc/97/17/65/342971765.db2.gz BKKKHCJYHYPKBC-UHFFFAOYSA-N 0 0 159.188 1.782 50 0 ADAARN Cc1cccc(C[C@H]([NH3+])CC(=O)[O-])c1 2385949 342971770 /nfs/dbraw/zinc/97/17/70/342971770.db2.gz SMOOMZALOMCYEF-JTQLQIEISA-N 0 0 193.246 1.340 50 0 ADAARN Cc1cc(N)cnc1Cl 2384017 342971782 /nfs/dbraw/zinc/97/17/82/342971782.db2.gz VSBISZPNLZFTPG-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CN(C)c1cccc(F)c1 2386463 342971784 /nfs/dbraw/zinc/97/17/84/342971784.db2.gz SDDGNMXIOGQCCH-UHFFFAOYSA-N 0 0 139.173 1.892 50 0 in-vitro ADAARN Cc1ccc([C@H]([NH3+])CC(=O)[O-])c(C)c1 2387374 342971820 /nfs/dbraw/zinc/97/18/20/342971820.db2.gz LRMMWNSBHJFPEE-SNVBAGLBSA-N 0 0 193.246 1.778 50 0 ADAARN Cc1ccc(F)c(C=O)c1 2389336 342971849 /nfs/dbraw/zinc/97/18/49/342971849.db2.gz QAWILFXCNRBMDF-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1ccc(CC2OCCO2)cc1 2387695 342971858 /nfs/dbraw/zinc/97/18/58/342971858.db2.gz LMSWNOKIEOBRKA-UHFFFAOYSA-N 0 0 178.231 1.910 50 0 ADAARN Cc1ccc(O)c(F)n1 2384075 342971873 /nfs/dbraw/zinc/97/18/73/342971873.db2.gz XRIQUMOZVIWTBI-UHFFFAOYSA-N 0 0 127.118 1.235 50 0 in-vitro ADAARN Cc1ccc(N)c(Cl)n1 2384060 342971917 /nfs/dbraw/zinc/97/19/17/342971917.db2.gz SUMSBUDMYMYTLL-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1nc(Cl)ccc1N 2384072 342971942 /nfs/dbraw/zinc/97/19/42/342971942.db2.gz QVCIIOZINFCMDJ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 ADAARN Cc1cc(N)cnc1F 2384018 342971945 /nfs/dbraw/zinc/97/19/45/342971945.db2.gz KADQKKYTJHXBSL-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1cccc(C[C@@H]([NH3+])CC(=O)[O-])c1 2385821 342971958 /nfs/dbraw/zinc/97/19/58/342971958.db2.gz SMOOMZALOMCYEF-SNVBAGLBSA-N 0 0 193.246 1.340 50 0 ADAARN Cc1ccc(NCCO)cc1O 2383157 342971986 /nfs/dbraw/zinc/97/19/86/342971986.db2.gz YGRFRBUGAPOJDU-UHFFFAOYSA-N 0 0 167.208 1.105 50 0 in-vitro ADAARN Cc1cc(C)cc([C@H]([NH3+])CC(=O)[O-])c1 2387385 342971993 /nfs/dbraw/zinc/97/19/93/342971993.db2.gz YBIJIOITROSVBG-SNVBAGLBSA-N 0 0 193.246 1.778 50 0 ADAARN CN(C)c1ccccc1F 2386442 342971998 /nfs/dbraw/zinc/97/19/98/342971998.db2.gz DUMMWWNKDSKGRZ-UHFFFAOYSA-N 0 0 139.173 1.892 50 0 ADAARN Cc1ccc(N)c(F)n1 2384073 342972000 /nfs/dbraw/zinc/97/20/00/342972000.db2.gz QTJMEDHISAJXDF-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1ccc(F)cn1 2384095 342972001 /nfs/dbraw/zinc/97/20/01/342972001.db2.gz LXAHHHIGZXPRKQ-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 ADAARN Cc1cccc2sc(=NN)[nH]c12 2455643 342972190 /nfs/dbraw/zinc/97/21/90/342972190.db2.gz DYWNRVWOUASMDT-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 ADAARN CC1=NCCn2cccc21 2464491 342972232 /nfs/dbraw/zinc/97/22/32/342972232.db2.gz UQKRKTNWNQKYDK-UHFFFAOYSA-N 0 0 134.182 1.311 50 0 ADAARN CCc1ccccc1NC(N)=S 2390174 342972246 /nfs/dbraw/zinc/97/22/46/342972246.db2.gz ISVJHJWDRDOAGH-UHFFFAOYSA-N 0 0 180.276 1.905 50 0 in-vitro ADAARN CCCCSCC[C@H]([NH3+])C(=O)[O-] 2391061 342972337 /nfs/dbraw/zinc/97/23/37/342972337.db2.gz LAXXPOJCFVMVAX-ZETCQYMHSA-N 0 0 191.296 1.322 50 0 in-vitro ADAARN Cc1ccc2[nH]c(=NN)sc2c1 2455652 342972356 /nfs/dbraw/zinc/97/23/56/342972356.db2.gz FKQJZJBFHUUYBV-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 in-vitro ADAARN Cc1cc(C)n2c(C)nnc2n1 2442884 342972360 /nfs/dbraw/zinc/97/23/60/342972360.db2.gz MPKGDMVUEYXPTE-UHFFFAOYSA-N 0 0 162.196 1.050 50 0 ADAARN CCCNC(=O)c1cc(C2CC2)on1 2497944 342972460 /nfs/dbraw/zinc/97/24/60/342972460.db2.gz FRQHZYIYUIMXHO-UHFFFAOYSA-N 0 0 194.234 1.692 50 0 ADAARN CCCC[C@@H](O)C(=O)OCC 2504421 342972556 /nfs/dbraw/zinc/97/25/56/342972556.db2.gz MRYSSTRVUMCKKB-SSDOTTSWSA-N 0 0 160.213 1.101 50 0 in-vitro ADAARN CCCCC[C@@H](O)CC(=O)OC 2504624 342972559 /nfs/dbraw/zinc/97/25/59/342972559.db2.gz FHWBTAQRRDZDIY-MRVPVSSYSA-N 0 0 174.240 1.491 50 0 in-vitro ADAARN Cc1cc(C(=O)NC2CCCC2)on1 2499542 342972645 /nfs/dbraw/zinc/97/26/45/342972645.db2.gz IOTZNKBACRLQFW-UHFFFAOYSA-N 0 0 194.234 1.655 50 0 ADAARN CCCCOc1nc(N)nc(CC)n1 2495797 342972678 /nfs/dbraw/zinc/97/26/78/342972678.db2.gz JURMZXIHKZWGSH-UHFFFAOYSA-N 0 0 196.254 1.195 50 0 ADAARN Cc1ccccc1-c1nc(N)n[nH]1 2490423 342972682 /nfs/dbraw/zinc/97/26/82/342972682.db2.gz JTVXXFOZWWQLPB-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN Cc1cc(F)ccc1CO 2509691 342972771 /nfs/dbraw/zinc/97/27/71/342972771.db2.gz YSULUXOLTMBSFF-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN CCC(CC)OC=O 2509976 342972842 /nfs/dbraw/zinc/97/28/42/342972842.db2.gz YMJOAYHERILFIM-UHFFFAOYSA-N 0 0 116.160 1.348 50 0 ADAARN CN(C)C(=O)Cc1ccc(O)cc1 2507502 342972881 /nfs/dbraw/zinc/97/28/81/342972881.db2.gz BLUITXBEAKYQKE-UHFFFAOYSA-N 0 0 179.219 1.023 50 0 in-vitro ADAARN CC(C)c1cc(C(N)=O)c(N)s1 2507047 342972947 /nfs/dbraw/zinc/97/29/47/342972947.db2.gz QEEWCVLNVDMSCP-UHFFFAOYSA-N 0 0 184.264 1.553 50 0 in-vitro ADAARN Cc1ccc(C=O)c(C)n1 2507212 342972976 /nfs/dbraw/zinc/97/29/76/342972976.db2.gz XTCAIKSFUUMBTP-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 in-vitro ADAARN CC[C@H]1CCC(=O)C1 2507849 342972995 /nfs/dbraw/zinc/97/29/95/342972995.db2.gz XERALSLWOPMNRJ-LURJTMIESA-N 0 0 112.172 1.766 50 0 ADAARN C[C@H](CC(=O)[O-])[NH2+]Cc1ccccc1 2507921 342973029 /nfs/dbraw/zinc/97/30/29/342973029.db2.gz QIXZNMWEYBPTEQ-SECBINFHSA-N 0 0 193.246 1.639 50 0 ADAARN CCCCCC[C@@H](O)CCO 2509861 342973067 /nfs/dbraw/zinc/97/30/67/342973067.db2.gz CGNJFUJNEYIYRZ-SECBINFHSA-N 0 0 160.257 1.700 50 0 ADAARN CCCCC(=O)CC(=O)OCC 2512481 342973182 /nfs/dbraw/zinc/97/31/82/342973182.db2.gz UKRVECBFDMVBPU-UHFFFAOYSA-N 0 0 172.224 1.699 50 0 in-vitro ADAARN CCc1ccc(S(C)(=O)=O)cc1 2511103 342973185 /nfs/dbraw/zinc/97/31/85/342973185.db2.gz FUXCCEDMMZBTRW-UHFFFAOYSA-N 0 0 184.260 1.653 50 0 ADAARN Cc1ccc(O)cc1F 2512465 342973197 /nfs/dbraw/zinc/97/31/97/342973197.db2.gz GJOOCAXPERKNMN-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1[nH]c2ccccc2c1C(N)=O 2512427 342973208 /nfs/dbraw/zinc/97/32/08/342973208.db2.gz QKWLFJZXUBMFLU-UHFFFAOYSA-N 0 0 174.203 1.575 50 0 in-vitro ADAARN Cc1nccs1 2510297 342973234 /nfs/dbraw/zinc/97/32/34/342973234.db2.gz VZWOXDYRBDIHMA-UHFFFAOYSA-N 0 0 99.158 1.452 50 0 ADAARN Cc1ccc(S(C)(=O)=O)c(C)c1 2511093 342973299 /nfs/dbraw/zinc/97/32/99/342973299.db2.gz QTPNJZSUGOJDDN-UHFFFAOYSA-N 0 0 184.260 1.707 50 0 ADAARN Cc1cc(C)c2[nH]c(=O)oc(=O)c2c1 2512981 342973315 /nfs/dbraw/zinc/97/33/15/342973315.db2.gz ADHBZSJTJJYPLQ-UHFFFAOYSA-N 0 0 191.186 1.098 50 0 in-vitro ADAARN Cc1c[nH]c(=S)[nH]1 2511422 342973324 /nfs/dbraw/zinc/97/33/24/342973324.db2.gz SBQPDLGIWJRKBS-UHFFFAOYSA-N 0 0 114.173 1.381 50 0 ADAARN Cc1ccsc1[C@@H]([NH3+])CC(=O)[O-] 2511665 342973327 /nfs/dbraw/zinc/97/33/27/342973327.db2.gz PXTDRMAWCZZRKO-LURJTMIESA-N 0 0 185.248 1.531 50 0 ADAARN CCCCCCN1C(=O)C=CC1=O 2511871 342973354 /nfs/dbraw/zinc/97/33/54/342973354.db2.gz FBPVUBVZRPURIU-UHFFFAOYSA-N 0 0 181.235 1.492 50 0 ADAARN Cc1cccc(S(C)(=O)=O)c1 2511108 342973378 /nfs/dbraw/zinc/97/33/78/342973378.db2.gz HWCMIABYHBVAJW-UHFFFAOYSA-N 0 0 170.233 1.399 50 0 ADAARN Cc1cccc(C)c1S(C)(=O)=O 2511095 342973457 /nfs/dbraw/zinc/97/34/57/342973457.db2.gz ZQAWWGSVAZSHBB-UHFFFAOYSA-N 0 0 184.260 1.707 50 0 ADAARN Cc1c(F)cccc1CO 2510746 342973466 /nfs/dbraw/zinc/97/34/66/342973466.db2.gz GZMJGSWNFDZTNZ-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccc(C=O)cc1 2513819 342973705 /nfs/dbraw/zinc/97/37/05/342973705.db2.gz OMFHZDXZIJJKFP-UHFFFAOYSA-N 0 0 191.230 1.637 50 0 ADAARN CC1CCC(CO)CC1 2521583 342973775 /nfs/dbraw/zinc/97/37/75/342973775.db2.gz OSINZLLLLCUKJH-UHFFFAOYSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN Cc1ccc2cnncc2c1 2518365 342973804 /nfs/dbraw/zinc/97/38/04/342973804.db2.gz NPOVJYAUMRFAQD-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 in-vitro ADAARN CCc1nccnc1Cl 2516011 342973942 /nfs/dbraw/zinc/97/39/42/342973942.db2.gz JDBIYZFYKSYXPK-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 ADAARN CC(C)c1cc(Cl)nc(N)n1 2513194 342973955 /nfs/dbraw/zinc/97/39/55/342973955.db2.gz SPMMDFHRMVXLLO-UHFFFAOYSA-N 0 0 171.631 1.836 50 0 in-vitro ADAARN Cc1cccc2sc(=O)[nH]c12 2513818 342973967 /nfs/dbraw/zinc/97/39/67/342973967.db2.gz MAIYZXCYLAJOFK-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN Cc1cc(O)cc(F)c1 2527808 342974073 /nfs/dbraw/zinc/97/40/73/342974073.db2.gz AYMBVFCWNCCREA-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1cc(C=O)c(C)cc1O 2525029 342974116 /nfs/dbraw/zinc/97/41/16/342974116.db2.gz XLIMLVMYIYSMIQ-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 in-vitro ADAARN CN(C)C(=O)c1ccnc(Cl)c1 2524998 342974133 /nfs/dbraw/zinc/97/41/33/342974133.db2.gz WSLAJZPKKCKUDK-UHFFFAOYSA-N 0 0 184.626 1.437 50 0 in-vitro ADAARN Cc1cc(F)cc(C=O)c1O 2525759 342974158 /nfs/dbraw/zinc/97/41/58/342974158.db2.gz FDUNAMXDKSETQT-UHFFFAOYSA-N 0 0 154.140 1.652 50 0 in-vitro ADAARN C[C@H](c1ccccc1)N1C[C@@H]1CO 2526516 342974171 /nfs/dbraw/zinc/97/41/71/342974171.db2.gz BMEHDCBKAUDFBH-DFWSTUSTSA-N 0 0 177.247 1.424 50 0 ADAARN Cc1ccc(C)c(-n2cnc(=O)[nH]2)c1 2523422 342974196 /nfs/dbraw/zinc/97/41/96/342974196.db2.gz FNUGJRDCWDZPKQ-UHFFFAOYSA-N 0 0 189.218 1.590 50 0 in-vitro ADAARN C[C@H](c1ccccc1)N1C[C@H]1CO 2526518 342974224 /nfs/dbraw/zinc/97/42/24/342974224.db2.gz BMEHDCBKAUDFBH-BVAQLPTGSA-N 0 0 177.247 1.424 50 0 ADAARN Cc1cc(O)cc(C)c1CO 2525028 342974285 /nfs/dbraw/zinc/97/42/85/342974285.db2.gz NUFXUDNVOYVQGI-UHFFFAOYSA-N 0 0 152.193 1.501 50 0 ADAARN CCn1nc(C)cc1Cl 2523115 342974302 /nfs/dbraw/zinc/97/43/02/342974302.db2.gz ZLNJYINENJTGCF-UHFFFAOYSA-N 0 0 144.605 1.865 50 0 in-vitro ADAARN CN(C)c1ccc(F)cc1 2522839 342974459 /nfs/dbraw/zinc/97/44/59/342974459.db2.gz YJEHCGOJNJUOII-UHFFFAOYSA-N 0 0 139.173 1.892 50 0 in-vitro ADAARN Cc1cccc(CC2OCCO2)c1 2529081 342974528 /nfs/dbraw/zinc/97/45/28/342974528.db2.gz PRGINAYEIKNFHH-UHFFFAOYSA-N 0 0 178.231 1.910 50 0 ADAARN Cc1ccc(F)cc1[C@H]([NH3+])C(=O)[O-] 2528429 342974536 /nfs/dbraw/zinc/97/45/36/342974536.db2.gz RZUDHOAUKWTYCL-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN Cc1ccc(-c2ccc(C)nn2)nn1 2529755 342974542 /nfs/dbraw/zinc/97/45/42/342974542.db2.gz CMFATCQPFXCGRZ-UHFFFAOYSA-N 0 0 186.218 1.550 50 0 ADAARN Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(F)c1 2528411 342974581 /nfs/dbraw/zinc/97/45/81/342974581.db2.gz ZWMXOQFVRKESMD-SECBINFHSA-N 0 0 197.209 1.089 50 0 in-vitro ADAARN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1F 2528413 342974589 /nfs/dbraw/zinc/97/45/89/342974589.db2.gz HOWVSUISKZHSBP-SECBINFHSA-N 0 0 197.209 1.089 50 0 in-vitro ADAARN Cc1cc(F)ccc1C(N)=O 2528392 342974627 /nfs/dbraw/zinc/97/46/27/342974627.db2.gz WUXPGBIHEZFZIC-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 ADAARN Cc1nc(Br)c[nH]1 2529806 342974704 /nfs/dbraw/zinc/97/47/04/342974704.db2.gz APLZLUYWLINBOZ-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 in-vitro ADAARN Cc1ccc([C@H]([NH3+])C(=O)[O-])c(F)c1 2528427 342974794 /nfs/dbraw/zinc/97/47/94/342974794.db2.gz QUQKTQJPLKRTBB-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN Cc1ccnc(NC(N)=S)c1 2528929 342974799 /nfs/dbraw/zinc/97/47/99/342974799.db2.gz ALLBLAKJCNRLLS-UHFFFAOYSA-N 0 0 167.237 1.046 50 0 in-vitro ADAARN CCn1cc(Cl)c(CNC)n1 2534198 342974942 /nfs/dbraw/zinc/97/49/42/342974942.db2.gz DWXWMXBEPOKAAY-UHFFFAOYSA-N 0 0 173.647 1.276 50 0 ADAARN CCc1ccc2n[nH]nc2c1 2534162 342974950 /nfs/dbraw/zinc/97/49/50/342974950.db2.gz ZWTWLIOPZJFEOO-UHFFFAOYSA-N 0 0 147.181 1.520 50 0 in-vitro ADAARN Cc1cccc(Cn2cc(N)cn2)c1 2534287 342975018 /nfs/dbraw/zinc/97/50/18/342975018.db2.gz BYOCKGQNZDLGLZ-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 ADAARN CCn1cc(N)c(C(=O)OC(C)C)n1 2536958 342975030 /nfs/dbraw/zinc/97/50/30/342975030.db2.gz GDJAVDWCXMLOIN-UHFFFAOYSA-N 0 0 197.238 1.050 50 0 in-vitro ADAARN Cc1nn(C(F)F)c(C)c1N 2534209 342975077 /nfs/dbraw/zinc/97/50/77/342975077.db2.gz JMTGHVLWAIVQTO-UHFFFAOYSA-N 0 0 161.155 1.477 50 0 in-vitro ADAARN CCn1nccc1C(C)=O 2534776 342975121 /nfs/dbraw/zinc/97/51/21/342975121.db2.gz PUPCYOHVYDUGSY-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CCn1cc(Cl)c(C(C)=O)n1 2536687 342975148 /nfs/dbraw/zinc/97/51/48/342975148.db2.gz ZENZRUAPVYPTPX-UHFFFAOYSA-N 0 0 172.615 1.759 50 0 ADAARN Cc1ccn(C(F)F)n1 2536621 342975155 /nfs/dbraw/zinc/97/51/55/342975155.db2.gz AEJSDPLGJZFJRT-UHFFFAOYSA-N 0 0 132.113 1.587 50 0 in-vitro ADAARN Cc1cc(=O)c(O)c(NC(C)(C)C)o1 2532447 342975170 /nfs/dbraw/zinc/97/51/70/342975170.db2.gz GUXGRRUBBHPWPJ-UHFFFAOYSA-N 0 0 197.234 1.864 50 0 ADAARN Cc1ccnn1C(F)F 2536622 342975225 /nfs/dbraw/zinc/97/52/25/342975225.db2.gz QIJAQLXWDVOMJM-UHFFFAOYSA-N 0 0 132.113 1.587 50 0 in-vitro ADAARN Cc1c(-c2csc(N)n2)cnn1C 2537739 342975389 /nfs/dbraw/zinc/97/53/89/342975389.db2.gz JVSXGQJCOWEOBS-UHFFFAOYSA-N 0 0 194.263 1.434 50 0 ADAARN Cc1cc(N)nn1Cc1ccccc1 2537765 342975472 /nfs/dbraw/zinc/97/54/72/342975472.db2.gz NCWKERQXFLLBNF-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Cc1cc(C(F)F)nn1[N+](=O)[O-] 2537495 342975477 /nfs/dbraw/zinc/97/54/77/342975477.db2.gz SENSYVXOHVRGBY-UHFFFAOYSA-N 0 0 177.110 1.169 50 0 ADAARN CC/C=C(\C)C(=O)OC 2545351 342975736 /nfs/dbraw/zinc/97/57/36/342975736.db2.gz SRORRGMOEUTSDV-AATRIKPKSA-N 0 0 128.171 1.516 50 0 ADAARN Cc1nc(F)ccc1CO 2546097 342975740 /nfs/dbraw/zinc/97/57/40/342975740.db2.gz OIRVHSIXTBFZRH-UHFFFAOYSA-N 0 0 141.145 1.021 50 0 in-vitro ADAARN C[C@H](O)CCNC(=O)OC(C)(C)C 2541569 342975755 /nfs/dbraw/zinc/97/57/55/342975755.db2.gz IDXKPWMYURAXTA-ZETCQYMHSA-N 0 0 189.255 1.282 50 0 ADAARN CC1(C)NC(=O)c2ccccc2N1 2543436 342975802 /nfs/dbraw/zinc/97/58/02/342975802.db2.gz BXJMRXBQNLKDCI-UHFFFAOYSA-N 0 0 176.219 1.578 50 0 biogenic,in-vitro ADAARN Cc1cc(F)c(F)cc1O 2540270 342975810 /nfs/dbraw/zinc/97/58/10/342975810.db2.gz IPSPOLUTNBCTIM-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 in-vitro ADAARN Cc1ccc(NN)c(F)c1 2546166 342975824 /nfs/dbraw/zinc/97/58/24/342975824.db2.gz QXPFYIANUNFIQE-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 ADAARN Cc1cc(=O)c2ccc(N)cc2o1 2541512 342975831 /nfs/dbraw/zinc/97/58/31/342975831.db2.gz PAKDFQZWVPNDSC-UHFFFAOYSA-N 0 0 175.187 1.684 50 0 ADAARN Cc1nc(F)ccc1C=O 2546095 342975835 /nfs/dbraw/zinc/97/58/35/342975835.db2.gz IIVOXPOZSFRJJA-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN Cc1cc2c([nH]1)CCCC2=O 2540011 342975872 /nfs/dbraw/zinc/97/58/72/342975872.db2.gz HJIYEKHYUGHTAC-UHFFFAOYSA-N 0 0 149.193 1.842 50 0 ADAARN CC[C@H](CO)NC(=O)OC(C)(C)C 2541565 342975891 /nfs/dbraw/zinc/97/58/91/342975891.db2.gz LQRGWGOFPUXNOV-SSDOTTSWSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN Cc1c(F)cccc1C=O 2545347 342975906 /nfs/dbraw/zinc/97/59/06/342975906.db2.gz HSUCYMJBFHBMTB-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1ccc(F)c(C(N)=O)c1 2541346 342975908 /nfs/dbraw/zinc/97/59/08/342975908.db2.gz TURMKCAQRHOAIM-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 ADAARN Cc1cc(C(F)(F)F)nn1C 2540292 342975910 /nfs/dbraw/zinc/97/59/10/342975910.db2.gz LGTRXZPAYGKNLP-UHFFFAOYSA-N 0 0 164.130 1.747 50 0 in-vitro ADAARN CC(C)Oc1ccc(NN)cc1 2546174 342975912 /nfs/dbraw/zinc/97/59/12/342975912.db2.gz BKOQVJSQNRRGBE-UHFFFAOYSA-N 0 0 166.224 1.759 50 0 in-vitro ADAARN Cc1nc(=O)[nH]n1-c1ccccc1 2543652 342975919 /nfs/dbraw/zinc/97/59/19/342975919.db2.gz DFRMCMFWQKFJLX-UHFFFAOYSA-N 0 0 175.191 1.281 50 0 ADAARN Cc1cc(F)c(N)cc1O 2540120 342975926 /nfs/dbraw/zinc/97/59/26/342975926.db2.gz HEAQOCBITATQEW-UHFFFAOYSA-N 0 0 141.145 1.422 50 0 ADAARN CCCCCN1C(=O)C=CC1=O 2547519 342975927 /nfs/dbraw/zinc/97/59/27/342975927.db2.gz CZUQOPAKOZMIPQ-UHFFFAOYSA-N 0 0 167.208 1.102 50 0 ADAARN Cc1cccc(OC[C@@H](C)O)c1 2556881 342976100 /nfs/dbraw/zinc/97/61/00/342976100.db2.gz DKTVQFUMIUPSGI-SECBINFHSA-N 0 0 166.220 1.755 50 0 in-vitro ADAARN Cc1cccc2nc(=O)ccn12 2556841 342976110 /nfs/dbraw/zinc/97/61/10/342976110.db2.gz XVVOALIRSDLWJA-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 in-vitro ADAARN Cc1ccc(OC[C@@H](C)O)cc1 2556882 342976170 /nfs/dbraw/zinc/97/61/70/342976170.db2.gz VTOVIJQMFYQNSX-SECBINFHSA-N 0 0 166.220 1.755 50 0 ADAARN C[C@H]1CC[C@H](C(C)(C)O)[C@H](O)C1 2556885 342976230 /nfs/dbraw/zinc/97/62/30/342976230.db2.gz LMXFTMYMHGYJEI-XHNCKOQMSA-N 0 0 172.268 1.554 50 0 in-man ADAARN CCCC[C@]([NH3+])(CC)C(=O)[O-] 2547628 342976232 /nfs/dbraw/zinc/97/62/32/342976232.db2.gz QUDXVGQYPUXXER-MRVPVSSYSA-N 0 0 159.229 1.369 50 0 in-vitro ADAARN Cc1cc(N)ns1 2548177 342976245 /nfs/dbraw/zinc/97/62/45/342976245.db2.gz BEIBQYMQSIDAIS-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN C[C@H](CO)CC(F)(F)F 2556475 342976250 /nfs/dbraw/zinc/97/62/50/342976250.db2.gz SSXCXTKPQAFQAP-BYPYZUCNSA-N 0 0 142.120 1.567 50 0 in-vitro ADAARN CCCC(=O)OCC(F)(F)F 2555221 342976267 /nfs/dbraw/zinc/97/62/67/342976267.db2.gz DEXWRCYOMLUJRF-UHFFFAOYSA-N 0 0 170.130 1.892 50 0 in-vitro ADAARN Cc1cc(N)c(Cl)cc1N 2556495 342976273 /nfs/dbraw/zinc/97/62/73/342976273.db2.gz CPCPKQUNFFHAIZ-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 in-vitro ADAARN Cc1cc(N)cc(F)c1 2555193 342976293 /nfs/dbraw/zinc/97/62/93/342976293.db2.gz DPHBKGYVIHTBDG-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN CCCCCn1c(=O)[nH][nH]c1=S 2557767 342976383 /nfs/dbraw/zinc/97/63/83/342976383.db2.gz ZQEYBERLQAZZPC-UHFFFAOYSA-N 0 0 187.268 1.424 50 0 in-vitro ADAARN Cc1ccc(Cn2cnc(N)n2)cc1 2558429 342976495 /nfs/dbraw/zinc/97/64/95/342976495.db2.gz HSBJENJLESGSBW-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cnn(Cc2ccc(C=O)o2)c1 2557856 342976589 /nfs/dbraw/zinc/97/65/89/342976589.db2.gz NJJTUFVJXGCNCQ-UHFFFAOYSA-N 0 0 190.202 1.645 50 0 ADAARN Cc1ccccc1-n1cc(C[NH3+])cn1 2559674 342976632 /nfs/dbraw/zinc/97/66/32/342976632.db2.gz FTYROQMIVBSMPR-UHFFFAOYSA-N 0 0 187.246 1.639 50 0 in-vitro ADAARN CC[C@H]1CCCCC(=O)N1C 2559194 342976659 /nfs/dbraw/zinc/97/66/59/342976659.db2.gz XSKPOKGKRYRLBJ-QMMMGPOBSA-N 0 0 155.241 1.797 50 0 ADAARN CN1CCN(c2cccc(N)c2)C1=O 2559711 342976686 /nfs/dbraw/zinc/97/66/86/342976686.db2.gz BKKKYVAWUMMSGU-UHFFFAOYSA-N 0 0 191.234 1.141 50 0 in-vitro ADAARN Cc1cncs1 2563976 342976851 /nfs/dbraw/zinc/97/68/51/342976851.db2.gz RLYUNPNLXMSXAX-UHFFFAOYSA-N 0 0 99.158 1.452 50 0 endogenous,in-man ADAARN CCCC12COP(=O)(OC1)OC2 2560284 342976896 /nfs/dbraw/zinc/97/68/96/342976896.db2.gz UQIFWHFHQUNJBT-UHFFFAOYSA-N 0 0 192.151 1.958 50 0 ADAARN Cc1cc(CO)ccc1O 2561248 342977016 /nfs/dbraw/zinc/97/70/16/342977016.db2.gz HSKGHUJMBLYPDO-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 in-vitro ADAARN Cc1c(Cl)cccc1C(N)=O 2563288 342977021 /nfs/dbraw/zinc/97/70/21/342977021.db2.gz LBGDADHDWVIRII-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 in-vitro ADAARN Cc1ccc2c(NN)ccnc2c1 2564382 342977161 /nfs/dbraw/zinc/97/71/61/342977161.db2.gz UCXZZGTXWNNKQI-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 ADAARN CCCNC(=O)c1cccnc1 2565671 342977216 /nfs/dbraw/zinc/97/72/16/342977216.db2.gz YIEIQMFWAGTFCB-UHFFFAOYSA-N 0 0 164.208 1.221 50 0 ADAARN CCc1cc(O)ccc1O 2566153 342977228 /nfs/dbraw/zinc/97/72/28/342977228.db2.gz VJIDDJAKLVOBSE-UHFFFAOYSA-N 0 0 138.166 1.660 50 0 in-vitro ADAARN Cc1cc(O)cc(C)c1C=O 2566090 342977294 /nfs/dbraw/zinc/97/72/94/342977294.db2.gz XXTRGLCPRZQPHJ-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 in-vitro ADAARN Cc1cccc2c(=O)cc[nH]c12 2564322 342977310 /nfs/dbraw/zinc/97/73/10/342977310.db2.gz HTISUYZVEWQIMP-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN CC1(C)CCCC1=O 2564196 342977311 /nfs/dbraw/zinc/97/73/11/342977311.db2.gz FTGZMZBYOHMEPS-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 biogenic,in-vitro ADAARN Cc1cccc2c(NN)ccnc12 2564383 342977328 /nfs/dbraw/zinc/97/73/28/342977328.db2.gz SUSYTHMNOJICKQ-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN CCc1ccc(C(N)=O)cc1 2566186 342977353 /nfs/dbraw/zinc/97/73/53/342977353.db2.gz YKFAFWKDOSYQIP-UHFFFAOYSA-N 0 0 149.193 1.348 50 0 in-vitro ADAARN C[C@]1(CO)C[C@@H]2C=C[C@H]1C2 2565950 342977363 /nfs/dbraw/zinc/97/73/63/342977363.db2.gz WNHHRXSVKWWRJY-HRDYMLBCSA-N 0 0 138.210 1.581 50 0 ADAARN CC[C@H]1CCC1=O 2564191 342977394 /nfs/dbraw/zinc/97/73/94/342977394.db2.gz FZZIOLFULBXCKD-YFKPBYRVSA-N 0 0 98.145 1.376 50 0 ADAARN CCCCCC[C@@H](O)CC(=O)OC 2568185 342977546 /nfs/dbraw/zinc/97/75/46/342977546.db2.gz KHCQOQFCKCGHHU-SECBINFHSA-N 0 0 188.267 1.881 50 0 ADAARN CCCCc1ncc[nH]1 2569368 342977597 /nfs/dbraw/zinc/97/75/97/342977597.db2.gz SLLDUURXGMDOCY-UHFFFAOYSA-N 0 0 124.187 1.752 50 0 in-vitro ADAARN Cc1ccc(F)cc1O 2568100 342977608 /nfs/dbraw/zinc/97/76/08/342977608.db2.gz CKJOSIHYVLHIER-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN CCC(=O)c1cccc(N)c1 2570519 342977611 /nfs/dbraw/zinc/97/76/11/342977611.db2.gz CGXJUBDTCAAXAY-UHFFFAOYSA-N 0 0 149.193 1.862 50 0 in-vitro ADAARN Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1 2567159 342977627 /nfs/dbraw/zinc/97/76/27/342977627.db2.gz RZRRCPHBUKHOEY-QMMMGPOBSA-N 0 0 165.192 1.079 50 0 in-vivo ADAARN CCCCCC(CO)CO 2570196 342977630 /nfs/dbraw/zinc/97/76/30/342977630.db2.gz RHYUFGNCUXTFTC-UHFFFAOYSA-N 0 0 146.230 1.168 50 0 ADAARN Cc1n[nH]c(=S)n1C(C)C 2569111 342977741 /nfs/dbraw/zinc/97/77/41/342977741.db2.gz VASORQSEVCDPBL-UHFFFAOYSA-N 0 0 157.242 1.830 50 0 in-vitro ADAARN Cc1csc(=S)[nH]1 2569756 342977758 /nfs/dbraw/zinc/97/77/58/342977758.db2.gz NLHAIPFBNQZTMY-UHFFFAOYSA-N 0 0 131.225 1.740 50 0 in-vitro ADAARN CCC1N=NC(=S)N1CC 2569114 342977821 /nfs/dbraw/zinc/97/78/21/342977821.db2.gz ZOZYDHORRSFYSJ-UHFFFAOYSA-N 0 0 157.242 1.149 50 0 in-vitro ADAARN CC(C)c1ccc([C@H]([NH3+])C(=O)[O-])cc1 2567161 342977849 /nfs/dbraw/zinc/97/78/49/342977849.db2.gz UTHDNBNSZXJSDC-JTQLQIEISA-N 0 0 193.246 1.894 50 0 in-vitro ADAARN Cc1cc2ccccc2[n+]([O-])c1 2572177 342977975 /nfs/dbraw/zinc/97/79/75/342977975.db2.gz CBGUMTBCWWMBRV-UHFFFAOYSA-N 0 0 159.188 1.782 50 0 in-vitro ADAARN CCC(=O)c1ccccn1 2571387 342977979 /nfs/dbraw/zinc/97/79/79/342977979.db2.gz ZHAZHKPVEROFLH-UHFFFAOYSA-N 0 0 135.166 1.674 50 0 in-vitro ADAARN Cc1ccc(F)c(CO)c1F 2574950 342978058 /nfs/dbraw/zinc/97/80/58/342978058.db2.gz KJVZYGDNNUGZKH-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 in-vitro ADAARN CCCCC[C@@H](O)CC(=O)OCC 2572237 342978059 /nfs/dbraw/zinc/97/80/59/342978059.db2.gz VGWUJHSTGYCXQQ-SECBINFHSA-N 0 0 188.267 1.881 50 0 endogenous,in-man ADAARN CCCCc1nc(C=O)c[nH]1 2572502 342978132 /nfs/dbraw/zinc/97/81/32/342978132.db2.gz PTHGVOCFAZSNNA-UHFFFAOYSA-N 0 0 152.197 1.565 50 0 in-vitro ADAARN CCc1ccc2c(c1)C(=O)C(=O)N2 2573265 342978135 /nfs/dbraw/zinc/97/81/35/342978135.db2.gz XDGNFZUIJHZHHP-UHFFFAOYSA-N 0 0 175.187 1.384 50 0 in-vitro ADAARN CCCCC[C@H]([NH3+])CC(=O)[O-] 2577830 342978425 /nfs/dbraw/zinc/97/84/25/342978425.db2.gz FYHHDJRMDOBZJF-ZETCQYMHSA-N 0 0 159.229 1.369 50 0 in-vitro ADAARN CCC(C)(C)CCO 2578839 342978441 /nfs/dbraw/zinc/97/84/41/342978441.db2.gz IFDHMBHPLKHMOY-UHFFFAOYSA-N 0 0 116.204 1.805 50 0 in-vitro ADAARN Cc1cccc([C@H]([NH3+])C(=O)[O-])c1 2582469 342978610 /nfs/dbraw/zinc/97/86/10/342978610.db2.gz LUSUJXIQPCPYCT-QMMMGPOBSA-N 0 0 165.192 1.079 50 0 biogenic,in-vitro ADAARN CCCN1CCCC(=O)C1 2579273 342978617 /nfs/dbraw/zinc/97/86/17/342978617.db2.gz SZWFGCRTUHNBQX-UHFFFAOYSA-N 0 0 141.214 1.061 50 0 in-vitro ADAARN Cc1ccc([C@H]([NH3+])C(=O)[O-])c(C)c1 2582455 342978662 /nfs/dbraw/zinc/97/86/62/342978662.db2.gz RAXDTKWYXLIFNK-VIFPVBQESA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN C[C@]([NH3+])(C(=O)[O-])c1ccc(F)cc1 2582486 342978670 /nfs/dbraw/zinc/97/86/70/342978670.db2.gz ORLSRSJHRJOCNH-SECBINFHSA-N 0 0 183.182 1.084 50 0 in-vitro ADAARN Cc1ccc(C)c([C@H]([NH3+])C(=O)[O-])c1 2582456 342978696 /nfs/dbraw/zinc/97/86/96/342978696.db2.gz AQGAYMKBJASMIE-VIFPVBQESA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1cc(C)c([C@H]([NH3+])C(=O)[O-])c(C)c1 2582482 342978706 /nfs/dbraw/zinc/97/87/06/342978706.db2.gz ZWMOYOHAJKNZRA-JTQLQIEISA-N 0 0 193.246 1.696 50 0 in-vitro ADAARN CCc1ccccc1[C@H]([NH3+])CC(=O)[O-] 2582509 342978721 /nfs/dbraw/zinc/97/87/21/342978721.db2.gz OXHHZHRTZJZMKR-SNVBAGLBSA-N 0 0 193.246 1.724 50 0 in-vitro ADAARN Cc1cc(C)c([C@H]([NH3+])C(=O)[O-])cc1C 2582477 342978742 /nfs/dbraw/zinc/97/87/42/342978742.db2.gz UDXYDSYSQPJSST-JTQLQIEISA-N 0 0 193.246 1.696 50 0 in-vitro ADAARN Cc1cc(F)cc([C@H]([NH3+])C(=O)[O-])c1 2582478 342978758 /nfs/dbraw/zinc/97/87/58/342978758.db2.gz HTWWMRCQGUOKIK-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 in-vitro ADAARN Cc1ccc(F)cc1C=O 2581177 342978826 /nfs/dbraw/zinc/97/88/26/342978826.db2.gz MBOXPKNOGZJXPK-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1cccc([C@H]([NH3+])CC(=O)[O-])c1C 2582504 342978838 /nfs/dbraw/zinc/97/88/38/342978838.db2.gz LFLCQYMIXBDOQL-SNVBAGLBSA-N 0 0 193.246 1.778 50 0 in-vitro ADAARN Cc1cc(F)ccc1C=O 2581178 342978844 /nfs/dbraw/zinc/97/88/44/342978844.db2.gz ADCFIKGEGWFWEA-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1ccc([C@@](C)([NH3+])C(=O)[O-])cc1 2582485 342978858 /nfs/dbraw/zinc/97/88/58/342978858.db2.gz KTSIQFUCAZXVBY-SNVBAGLBSA-N 0 0 179.219 1.254 50 0 in-vitro ADAARN CCc1ccc([C@H]([NH3+])C(=O)[O-])cc1 2582471 342978868 /nfs/dbraw/zinc/97/88/68/342978868.db2.gz PWKCANDKDKPYIT-VIFPVBQESA-N 0 0 179.219 1.333 50 0 biogenic,in-vitro ADAARN Cc1[nH]c(C)c(C=O)c1C=O 2581704 342978870 /nfs/dbraw/zinc/97/88/70/342978870.db2.gz VJDZUXWJEWKBKE-UHFFFAOYSA-N 0 0 151.165 1.257 50 0 ADAARN Cc1cccc([C@H]([NH3+])C(=O)[O-])c1C 2582483 342978872 /nfs/dbraw/zinc/97/88/72/342978872.db2.gz FLGHVLZZFJGYOP-VIFPVBQESA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1cc(Cl)ncn1 2581590 342978875 /nfs/dbraw/zinc/97/88/75/342978875.db2.gz MVAXKFAQKTWRAH-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1nc2scc(C)n2c1C=O 2584092 342978935 /nfs/dbraw/zinc/97/89/35/342978935.db2.gz ZQFFVLCBWVWJTJ-UHFFFAOYSA-N 0 0 180.232 1.825 50 0 in-vitro ADAARN Cc1cc(Cl)ncc1N 2585532 342978945 /nfs/dbraw/zinc/97/89/45/342978945.db2.gz PLSMBLIGZJWLEJ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1ccc(C[C@H](C[NH3+])C(=O)[O-])cc1 2586084 342978989 /nfs/dbraw/zinc/97/89/89/342978989.db2.gz VAVGSOFCGOOZRH-SNVBAGLBSA-N 0 0 193.246 1.197 50 0 ADAARN Cc1ccc([C@H]([NH3+])CC(=O)[O-])cc1F 2586181 342978992 /nfs/dbraw/zinc/97/89/92/342978992.db2.gz ASFYTWUDZJKSFS-SECBINFHSA-N 0 0 197.209 1.609 50 0 ADAARN CCCC(=O)CCC(C)=O 2584520 342979044 /nfs/dbraw/zinc/97/90/44/342979044.db2.gz SPDFSSLYVRCMDZ-UHFFFAOYSA-N 0 0 142.198 1.725 50 0 ADAARN C[C@H](C(=O)[O-])[C@@H]([NH3+])c1ccccc1 2586091 342979049 /nfs/dbraw/zinc/97/90/49/342979049.db2.gz OWJWPDFSPYKDDA-IONNQARKSA-N 0 0 179.219 1.407 50 0 in-vitro ADAARN CC(C)NC(=S)NC(C)(C)C 2585440 342979167 /nfs/dbraw/zinc/97/91/67/342979167.db2.gz JKZGKJJRHXYLRI-UHFFFAOYSA-N 0 0 174.313 1.657 50 0 in-vitro ADAARN Cc1cnc(Cl)nc1N 2583509 342979171 /nfs/dbraw/zinc/97/91/71/342979171.db2.gz ZCQWIJBRCXQUNP-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN C[C@H](O)c1ccccc1F 2598066 342979193 /nfs/dbraw/zinc/97/91/93/342979193.db2.gz SXFYVXSOEBCFLV-LURJTMIESA-N 0 0 140.157 1.879 50 0 in-vitro ADAARN Cc1ccsc1[C@H]([NH3+])CC(=O)[O-] 2597505 342979262 /nfs/dbraw/zinc/97/92/62/342979262.db2.gz PXTDRMAWCZZRKO-ZCFIWIBFSA-N 0 0 185.248 1.531 50 0 ADAARN CCC(=O)CCC(=O)CC 2598085 342979276 /nfs/dbraw/zinc/97/92/76/342979276.db2.gz CVZGUJMLZZTPKH-UHFFFAOYSA-N 0 0 142.198 1.725 50 0 in-vitro ADAARN Cc1cnc(Cl)c(N)c1 2585529 342979287 /nfs/dbraw/zinc/97/92/87/342979287.db2.gz CQKIBEOVARIBDN-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CCCC[C@H](C)n1[nH]c(=O)cc1N 2605596 342979332 /nfs/dbraw/zinc/97/93/32/342979332.db2.gz NEUXVMPKJSEZDF-ZETCQYMHSA-N 0 0 183.255 1.510 50 0 ADAARN CCCC[C@@H](C)n1[nH]c(=O)cc1N 2605595 342979348 /nfs/dbraw/zinc/97/93/48/342979348.db2.gz NEUXVMPKJSEZDF-SSDOTTSWSA-N 0 0 183.255 1.510 50 0 ADAARN Cc1cc(=O)n2c(n1)SCCC2 2601385 342979367 /nfs/dbraw/zinc/97/93/67/342979367.db2.gz MJJKYZNYECUQCF-UHFFFAOYSA-N 0 0 182.248 1.048 50 0 ADAARN Cc1cnccc1F 2599065 342979406 /nfs/dbraw/zinc/97/94/06/342979406.db2.gz UHNUYEACFGAWEG-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN CC(C)c1cc(N)on1 2651886 342979410 /nfs/dbraw/zinc/97/94/10/342979410.db2.gz GHLVMBXOBZVJIC-UHFFFAOYSA-N 0 0 126.159 1.380 50 0 in-vitro ADAARN CCCNC(=O)Nc1nccs1 2668859 342979473 /nfs/dbraw/zinc/97/94/73/342979473.db2.gz AYBSLNUHBOEHRE-UHFFFAOYSA-N 0 0 185.252 1.675 50 0 ADAARN CCn1cc(Cl)c(C=O)n1 2731984 342979506 /nfs/dbraw/zinc/97/95/06/342979506.db2.gz YTXOJJRIMZRRMH-UHFFFAOYSA-N 0 0 158.588 1.369 50 0 ADAARN Cc1ccncc1F 2599054 342979604 /nfs/dbraw/zinc/97/96/04/342979604.db2.gz WZMOEPZZTTWDIA-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN CCn1ncc(Cl)c1C=O 2731898 342979629 /nfs/dbraw/zinc/97/96/29/342979629.db2.gz RALDUINQWFDEEY-UHFFFAOYSA-N 0 0 158.588 1.369 50 0 ADAARN C[C@H]1CCCC[C@@H]1NC(N)=O 2651930 342979641 /nfs/dbraw/zinc/97/96/41/342979641.db2.gz GDWADZHNEJCBKQ-BQBZGAKWSA-N 0 0 156.229 1.233 50 0 in-vitro ADAARN Cc1nn(C)c(=O)c2ccccc12 2710332 342979643 /nfs/dbraw/zinc/97/96/43/342979643.db2.gz WMNGVWLRFMUHEO-UHFFFAOYSA-N 0 0 174.203 1.242 50 0 ADAARN CCCCC[C@@H](C)n1[nH]c(=O)cc1N 2604581 342979694 /nfs/dbraw/zinc/97/96/94/342979694.db2.gz FNVKNQYEKMQPPY-MRVPVSSYSA-N 0 0 197.282 1.900 50 0 ADAARN Cc1nc(=O)c2c(C)csc2[nH]1 2627764 342979717 /nfs/dbraw/zinc/97/97/17/342979717.db2.gz ISGNXGAQSDXHOZ-UHFFFAOYSA-N 0 0 180.232 1.601 50 0 in-vitro ADAARN CCc1ccc(O[C@@H](C)C(N)=O)cc1 2783995 342979790 /nfs/dbraw/zinc/97/97/90/342979790.db2.gz OOXLCJHGKAUUJS-QMMMGPOBSA-N 0 0 193.246 1.502 50 0 ADAARN CCCCCC[C@@H]([NH3+])CC(=O)[O-] 2839277 342979800 /nfs/dbraw/zinc/97/98/00/342979800.db2.gz JSJXIPXCQNHXJA-MRVPVSSYSA-N 0 0 173.256 1.759 50 0 ADAARN CCCC[C@H](C)C(N)=O 2895836 342979815 /nfs/dbraw/zinc/97/98/15/342979815.db2.gz ZRLFRWNYFMYZEG-LURJTMIESA-N 0 0 129.203 1.298 50 0 ADAARN CCn1c(C2CC2)n[nH]c1=S 2795170 342979875 /nfs/dbraw/zinc/97/98/75/342979875.db2.gz NVQGFMFSJHMAJB-UHFFFAOYSA-N 0 0 169.253 1.838 50 0 in-vitro ADAARN Cc1cn(-c2ccccc2)[nH]c1=O 2769690 342979864 /nfs/dbraw/zinc/97/98/64/342979864.db2.gz YLCVRUDEIAVXJJ-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 ADAARN Cc1cc(C)c2c(C)nn(C)c2n1 2939131 342979895 /nfs/dbraw/zinc/97/98/95/342979895.db2.gz KWSRORROJWORJX-UHFFFAOYSA-N 0 0 175.235 1.894 50 0 ADAARN Cc1cc(C)c2ccc[n+]([O-])c2c1O 2897629 342979943 /nfs/dbraw/zinc/97/99/43/342979943.db2.gz PPWPWKBMHHTYNV-UHFFFAOYSA-N 0 0 189.214 1.796 50 0 ADAARN CCCC[C@@H](C)C(N)=O 2895835 342980025 /nfs/dbraw/zinc/98/00/25/342980025.db2.gz ZRLFRWNYFMYZEG-ZCFIWIBFSA-N 0 0 129.203 1.298 50 0 ADAARN Cc1cc(NC(=O)[C@@H]2CCCO2)no1 2734403 342980042 /nfs/dbraw/zinc/98/00/42/342980042.db2.gz FIXWEPXQHDIZFT-ZETCQYMHSA-N 0 0 196.206 1.101 50 0 ADAARN CC(C)[C@@H]1NC(c2ccccc2)=NO1 2806307 342980080 /nfs/dbraw/zinc/98/00/80/342980080.db2.gz YBLGOMFKRPTZBX-LLVKDONJSA-N 0 0 190.246 1.950 50 0 ADAARN CCC(=O)NCc1ccco1 3103911 342980504 /nfs/dbraw/zinc/98/05/04/342980504.db2.gz WGSUSGRCTBVQMS-UHFFFAOYSA-N 0 0 153.181 1.306 50 0 ADAARN CC1(C)C(=O)N[C@@H]1c1ccccc1 3093134 342980566 /nfs/dbraw/zinc/98/05/66/342980566.db2.gz BURORIWFPNUAHC-SECBINFHSA-N 0 0 175.231 1.884 50 0 in-vitro ADAARN CNC(=O)N/C=C/c1ccco1 3105135 342980623 /nfs/dbraw/zinc/98/06/23/342980623.db2.gz YHTSWAZVMXIBQE-SNAWJCMRSA-N 0 0 166.180 1.179 50 0 ADAARN CNC(=S)N(O)c1ccccc1C 3098199 342980750 /nfs/dbraw/zinc/98/07/50/342980750.db2.gz NYKVURPECNYZHI-UHFFFAOYSA-N 0 0 196.275 1.695 50 0 ADAARN CC(C)[C@@](C)(O)C1CC1 3121781 342980757 /nfs/dbraw/zinc/98/07/57/342980757.db2.gz INSHQUHIBXZLPD-MRVPVSSYSA-N 0 0 128.215 1.803 50 0 ADAARN Cc1no[n+]([O-])c1Oc1ccccc1 3100085 342980761 /nfs/dbraw/zinc/98/07/61/342980761.db2.gz ZWLZZCOSNVBVGI-UHFFFAOYSA-N 0 0 192.174 1.409 50 0 ADAARN CC[C@]1(C)NC(=O)c2ccccc2N1 3108022 342980808 /nfs/dbraw/zinc/98/08/08/342980808.db2.gz HOVBFJHZALSDBM-NSHDSACASA-N 0 0 190.246 1.968 50 0 in-vitro ADAARN CCC(=O)NCc1ccccc1 3103910 342980819 /nfs/dbraw/zinc/98/08/19/342980819.db2.gz ZFNAETKJDHAQEN-UHFFFAOYSA-N 0 0 163.220 1.713 50 0 ADAARN Cc1ccc(N)c(C)c1N 3137672 342980892 /nfs/dbraw/zinc/98/08/92/342980892.db2.gz XVBLEUZLLURXTF-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 ADAARN Cc1cccc(C)c1-n1cnnn1 3131516 342980945 /nfs/dbraw/zinc/98/09/45/342980945.db2.gz KUIODLCDYHGJSJ-UHFFFAOYSA-N 0 0 174.207 1.279 50 0 ADAARN CCCC(=O)Nc1nccs1 3131573 342981009 /nfs/dbraw/zinc/98/10/09/342981009.db2.gz WMTBSFLGTUVUTO-UHFFFAOYSA-N 0 0 170.237 1.882 50 0 ADAARN C[C@H]1C(=O)Nc2ccccc21 3127695 342981018 /nfs/dbraw/zinc/98/10/18/342981018.db2.gz BBZCPUCZKLTAJQ-ZCFIWIBFSA-N 0 0 147.177 1.742 50 0 endogenous,in-vitro ADAARN CC1=NNC(=O)c2ccccc2O1 3137632 342981058 /nfs/dbraw/zinc/98/10/58/342981058.db2.gz JUAQNGLPECNZPS-UHFFFAOYSA-N 0 0 176.175 1.142 50 0 ADAARN S=c1ccc(=S)[nH][nH]1 3130114 342981076 /nfs/dbraw/zinc/98/10/76/342981076.db2.gz ICIMHRGIRRYUIW-UHFFFAOYSA-N 0 0 144.224 1.054 50 0 ADAARN CN(C)/C=C/C(=O)Nc1ccccc1 3125112 342981205 /nfs/dbraw/zinc/98/12/05/342981205.db2.gz OKCBHGFXUXGAFU-CMDGGOBGSA-N 0 0 190.246 1.700 50 0 ADAARN Cc1cc(=O)[nH]s1 3128500 342981238 /nfs/dbraw/zinc/98/12/38/342981238.db2.gz QXWKDPPQOJKKFQ-UHFFFAOYSA-N 0 0 115.157 1.157 50 0 ADAARN CC(C)NC(=O)c1ccco1 3164086 342981278 /nfs/dbraw/zinc/98/12/78/342981278.db2.gz NJVSUHKJPNTYGL-UHFFFAOYSA-N 0 0 153.181 1.418 50 0 ADAARN C[C@H]1CCc2c(cnc3ncnn23)C1 3175043 342981282 /nfs/dbraw/zinc/98/12/82/342981282.db2.gz AVSUODQMOHISJB-ZETCQYMHSA-N 0 0 188.234 1.249 50 0 ADAARN Cc1cccc(-c2nnc(N)o2)c1 3166146 342981421 /nfs/dbraw/zinc/98/14/21/342981421.db2.gz IYHZYSITDCSNBQ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cccc(C)c1NNC(N)=S 3163063 342981429 /nfs/dbraw/zinc/98/14/29/342981429.db2.gz WALYZNIJAFNYPR-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 ADAARN Cc1cc(C(=O)NC(C)C)on1 3164356 342981448 /nfs/dbraw/zinc/98/14/48/342981448.db2.gz OXSGCHHGMDGNAC-UHFFFAOYSA-N 0 0 168.196 1.121 50 0 ADAARN C[P@](N)(=O)Oc1ccccc1F 3177101 342981451 /nfs/dbraw/zinc/98/14/51/342981451.db2.gz HUMIOLSYWYUCQQ-LBPRGKRZSA-N 0 0 189.126 1.986 50 0 ADAARN CCCCCn1nc(C)cc1N 3164669 342981501 /nfs/dbraw/zinc/98/15/01/342981501.db2.gz OPUVWTMPLSEWQX-UHFFFAOYSA-N 0 0 167.256 1.964 50 0 in-vitro ADAARN C[P@@](N)(=O)Oc1ccccc1F 3177102 342981519 /nfs/dbraw/zinc/98/15/19/342981519.db2.gz HUMIOLSYWYUCQQ-GFCCVEGCSA-N 0 0 189.126 1.986 50 0 ADAARN CCn1c[n+]([O-])c2ccccc21 3163089 342981521 /nfs/dbraw/zinc/98/15/21/342981521.db2.gz GPMPYDDVJQUQGE-UHFFFAOYSA-N 0 0 162.192 1.295 50 0 ADAARN Cc1ccc(OC(=O)NCCO)cc1 3164554 342981540 /nfs/dbraw/zinc/98/15/40/342981540.db2.gz YFTWOZIXBFYKOW-UHFFFAOYSA-N 0 0 195.218 1.076 50 0 ADAARN Cc1ccc(C)c2c1C(=O)NC2=O 3200857 342981767 /nfs/dbraw/zinc/98/17/67/342981767.db2.gz KQLNDLDZXKJABP-UHFFFAOYSA-N 0 0 175.187 1.187 50 0 ADAARN Cc1cc(C)c2c(c1)NC(=O)C2=O 3269836 342981776 /nfs/dbraw/zinc/98/17/76/342981776.db2.gz SHOAYKZGNWFWSU-UHFFFAOYSA-N 0 0 175.187 1.438 50 0 in-vitro ADAARN CC(C)Nc1ccccn1 3249316 342981794 /nfs/dbraw/zinc/98/17/94/342981794.db2.gz JQPJCPJUEYREHV-UHFFFAOYSA-N 0 0 136.198 1.902 50 0 ADAARN Cc1c(C(N)=O)c2ccccc2n1C 3220719 342981862 /nfs/dbraw/zinc/98/18/62/342981862.db2.gz PPCUMMCZFIZQFI-UHFFFAOYSA-N 0 0 188.230 1.586 50 0 ADAARN Cc1cc(S(N)(=O)=O)cc(C)c1C 3290413 342981892 /nfs/dbraw/zinc/98/18/92/342981892.db2.gz QAPSKAGDPNFSLO-UHFFFAOYSA-N 0 0 199.275 1.259 50 0 ADAARN C[C@H](O)CNc1nc2ccccc2[nH]1 3276892 342981911 /nfs/dbraw/zinc/98/19/11/342981911.db2.gz PSVRXGARSFQENR-ZETCQYMHSA-N 0 0 191.234 1.356 50 0 in-vitro ADAARN Cc1nnc(NC(=O)C(C)C)s1 3223768 342981915 /nfs/dbraw/zinc/98/19/15/342981915.db2.gz UNQGCISQMCVIDO-UHFFFAOYSA-N 0 0 185.252 1.441 50 0 ADAARN CCC(=O)c1cc(OC)ccc1O 3201135 342981927 /nfs/dbraw/zinc/98/19/27/342981927.db2.gz MLDZAGGFWSAWHF-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 in-vitro ADAARN Cc1ccc(-n2cnnc2)cc1 3194560 342981997 /nfs/dbraw/zinc/98/19/97/342981997.db2.gz TTWGNOOILHAXQA-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 ADAARN CCc1cc(C=O)c(O)c(C=O)c1 3208813 342982020 /nfs/dbraw/zinc/98/20/20/342982020.db2.gz XIIDEQJBJLXAHY-UHFFFAOYSA-N 0 0 178.187 1.580 50 0 ADAARN CC(C)c1ccc2c(c1)C(=O)C(=O)N2 3276921 342982087 /nfs/dbraw/zinc/98/20/87/342982087.db2.gz LFNQRSQKXQFHDB-UHFFFAOYSA-N 0 0 189.214 1.945 50 0 in-vitro ADAARN Cc1cc(=O)cc(C(F)(F)F)o1 3185090 342982088 /nfs/dbraw/zinc/98/20/88/342982088.db2.gz XMNCXRKURVVCBP-UHFFFAOYSA-N 0 0 178.109 1.967 50 0 ADAARN Cc1c(Cl)cccc1NC(=O)C[NH3+] 3399182 342982248 /nfs/dbraw/zinc/98/22/48/342982248.db2.gz FPQHYOUXKZRHSA-UHFFFAOYSA-N 0 0 198.653 1.546 50 0 in-vitro ADAARN Cc1ccsc1Cn1nccc1N 3416016 342982385 /nfs/dbraw/zinc/98/23/85/342982385.db2.gz HGJOWZGJGPNKFF-UHFFFAOYSA-N 0 0 193.275 1.884 50 0 in-vitro ADAARN C[C@H](C1CC1)n1nccc1N 3394043 342982441 /nfs/dbraw/zinc/98/24/41/342982441.db2.gz AIWXJQQUPZCXOB-ZCFIWIBFSA-N 0 0 151.213 1.436 50 0 in-vitro ADAARN Cc1csc(NC(=O)C2CC2)n1 3305828 342982463 /nfs/dbraw/zinc/98/24/63/342982463.db2.gz GIYRRJHUWWDMQH-UHFFFAOYSA-N 0 0 182.248 1.800 50 0 ADAARN C[C@H](NCC(F)(F)F)C1CC1 3389664 342982488 /nfs/dbraw/zinc/98/24/88/342982488.db2.gz OHRMZVJKNLPGPX-YFKPBYRVSA-N 0 0 167.174 1.937 50 0 in-vitro ADAARN CC(C)OC(=O)c1ccncc1 3633649 342982742 /nfs/dbraw/zinc/98/27/42/342982742.db2.gz FBDVYRNKUYCAGB-UHFFFAOYSA-N 0 0 165.192 1.647 50 0 ADAARN CCC1(CC)CC(=O)NC(=O)C1 3634842 342982744 /nfs/dbraw/zinc/98/27/44/342982744.db2.gz YYHRLDBTVFZSQK-UHFFFAOYSA-N 0 0 169.224 1.229 50 0 in-vitro ADAARN CC(C)[C@H]1CC[C@H](C)CC(=O)N1 3624436 342982808 /nfs/dbraw/zinc/98/28/08/342982808.db2.gz PUUQDDMRHVFUDQ-DTWKUNHWSA-N 0 0 169.268 1.947 50 0 ADAARN CC(C)[C@@H]1CC[C@@H](C)CC(=O)N1 3624435 342982812 /nfs/dbraw/zinc/98/28/12/342982812.db2.gz PUUQDDMRHVFUDQ-BDAKNGLRSA-N 0 0 169.268 1.947 50 0 ADAARN Cc1ccc(CNC(N)=O)c(C)c1 3613322 342982886 /nfs/dbraw/zinc/98/28/86/342982886.db2.gz UOBJSKAZSIFQQE-UHFFFAOYSA-N 0 0 178.235 1.472 50 0 ADAARN C[C@H](O)C(=O)c1c[nH]c2ccccc12 3631307 342982903 /nfs/dbraw/zinc/98/29/03/342982903.db2.gz NMKWQEPJWHWJLU-ZETCQYMHSA-N 0 0 189.214 1.731 50 0 in-vitro ADAARN Cc1ccc(C(=O)[C@H](C)O)cc1 3634085 342982912 /nfs/dbraw/zinc/98/29/12/342982912.db2.gz ZUGZGQZJVSELKS-QMMMGPOBSA-N 0 0 164.204 1.559 50 0 ADAARN CNC(=O)c1cc(Cl)ccc1N 3623227 342982941 /nfs/dbraw/zinc/98/29/41/342982941.db2.gz SHOFEQJWALLTLQ-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 in-vitro ADAARN CC[C@@]([NH3+])(C(=O)[O-])c1ccc(C)cc1 3677056 342983131 /nfs/dbraw/zinc/98/31/31/342983131.db2.gz MYBFSVKNSGSJMH-NSHDSACASA-N 0 0 193.246 1.644 50 0 in-vitro ADAARN Cc1cc(F)cc(C[C@H]([NH3+])C(=O)[O-])c1 3679913 342983148 /nfs/dbraw/zinc/98/31/48/342983148.db2.gz OEGJALAYWIUJRR-VIFPVBQESA-N 0 0 197.209 1.089 50 0 ADAARN Cc1cc([C@@H]([NH3+])C(=O)[O-])cc(C)c1O 3676845 342983172 /nfs/dbraw/zinc/98/31/72/342983172.db2.gz VDZLDONAHITOKZ-MRVPVSSYSA-N 0 0 195.218 1.093 50 0 in-vitro ADAARN Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1 3676824 342983177 /nfs/dbraw/zinc/98/31/77/342983177.db2.gz LUSUJXIQPCPYCT-MRVPVSSYSA-N 0 0 165.192 1.079 50 0 biogenic,in-vitro ADAARN CCc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 3676828 342983204 /nfs/dbraw/zinc/98/32/04/342983204.db2.gz PWKCANDKDKPYIT-SECBINFHSA-N 0 0 179.219 1.333 50 0 biogenic,in-vitro ADAARN C[C@]([NH3+])(C(=O)[O-])c1ccc(Cl)cc1 3677073 342983285 /nfs/dbraw/zinc/98/32/85/342983285.db2.gz FQTSAWDHVYIQAC-SECBINFHSA-N 0 0 199.637 1.599 50 0 in-vitro ADAARN Cc1ccsc1[C@@H]([NH3+])C(=O)[O-] 3677176 342983314 /nfs/dbraw/zinc/98/33/14/342983314.db2.gz PHUPHROQPYXKBX-RXMQYKEDSA-N 0 0 171.221 1.141 50 0 biogenic ADAARN Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1C 3677005 342983320 /nfs/dbraw/zinc/98/33/20/342983320.db2.gz FLGHVLZZFJGYOP-SECBINFHSA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1ccsc1[C@H]([NH3+])C(=O)[O-] 3677175 342983325 /nfs/dbraw/zinc/98/33/25/342983325.db2.gz PHUPHROQPYXKBX-YFKPBYRVSA-N 0 0 171.221 1.141 50 0 biogenic ADAARN CCC1(CC)CCO1 3641949 342983329 /nfs/dbraw/zinc/98/33/29/342983329.db2.gz NVMOGAAWWSMHML-UHFFFAOYSA-N 0 0 114.188 1.966 50 0 in-vitro ADAARN Cc1cc([C@H]([NH3+])C(=O)[O-])cc(C)c1O 3676844 342983334 /nfs/dbraw/zinc/98/33/34/342983334.db2.gz VDZLDONAHITOKZ-QMMMGPOBSA-N 0 0 195.218 1.093 50 0 in-vitro ADAARN Cc1cc(C)c([C@@H]([NH3+])C(=O)[O-])cc1C 3676879 342983342 /nfs/dbraw/zinc/98/33/42/342983342.db2.gz UDXYDSYSQPJSST-SNVBAGLBSA-N 0 0 193.246 1.696 50 0 in-vitro ADAARN Cc1cc(C)c([C@@H]([NH3+])C(=O)[O-])c(C)c1 3677004 342983345 /nfs/dbraw/zinc/98/33/45/342983345.db2.gz ZWMOYOHAJKNZRA-SNVBAGLBSA-N 0 0 193.246 1.696 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(C)c1 3676802 342983348 /nfs/dbraw/zinc/98/33/48/342983348.db2.gz RAXDTKWYXLIFNK-SECBINFHSA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1cccc([C@@H]([NH3+])CC(=O)[O-])c1C 3678211 342983356 /nfs/dbraw/zinc/98/33/56/342983356.db2.gz LFLCQYMIXBDOQL-JTQLQIEISA-N 0 0 193.246 1.778 50 0 in-vitro ADAARN Cc1cc(C)cc([C@@H]([NH3+])C(=O)[O-])c1 3676878 342983358 /nfs/dbraw/zinc/98/33/58/342983358.db2.gz YDZDSCDHEYQPSA-SECBINFHSA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])C(=O)[O-])s1 3677172 342983366 /nfs/dbraw/zinc/98/33/66/342983366.db2.gz HLZZCZZBTRRPPH-ZCFIWIBFSA-N 0 0 171.221 1.141 50 0 ADAARN C[C@]([NH3+])(C(=O)[O-])c1ccccc1Cl 3677065 342983371 /nfs/dbraw/zinc/98/33/71/342983371.db2.gz AASPGTOXCQXNOQ-SECBINFHSA-N 0 0 199.637 1.599 50 0 biogenic,in-vitro ADAARN CCc1ccccc1[C@@H]([NH3+])CC(=O)[O-] 3678225 342983421 /nfs/dbraw/zinc/98/34/21/342983421.db2.gz OXHHZHRTZJZMKR-JTQLQIEISA-N 0 0 193.246 1.724 50 0 in-vitro ADAARN CC[C@]([NH3+])(C(=O)[O-])c1ccc(C)cc1 3677055 342983428 /nfs/dbraw/zinc/98/34/28/342983428.db2.gz MYBFSVKNSGSJMH-LLVKDONJSA-N 0 0 193.246 1.644 50 0 in-vitro ADAARN Cc1cc(F)cc([C@@H]([NH3+])C(=O)[O-])c1 3676882 342983436 /nfs/dbraw/zinc/98/34/36/342983436.db2.gz HTWWMRCQGUOKIK-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 in-vitro ADAARN Cc1ccc(C)c([C@@H]([NH3+])C(=O)[O-])c1 3676803 342983465 /nfs/dbraw/zinc/98/34/65/342983465.db2.gz AQGAYMKBJASMIE-SECBINFHSA-N 0 0 179.219 1.388 50 0 in-vitro ADAARN CC1(C)C=C(C(=O)[O-])C(C)(C)[NH2+]1 3882797 342985813 /nfs/dbraw/zinc/98/58/13/342985813.db2.gz HQOIHPZSNFLRRG-UHFFFAOYSA-N 0 0 169.224 1.158 50 0 in-vitro ADAARN Cc1cc(F)cc(C[C@@H]([NH3+])C(=O)[O-])c1 3679914 342983777 /nfs/dbraw/zinc/98/37/77/342983777.db2.gz OEGJALAYWIUJRR-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN CCCCCCc1nc(N)n[nH]1 3723193 342984125 /nfs/dbraw/zinc/98/41/25/342984125.db2.gz XGXOJXOGWHWNIS-UHFFFAOYSA-N 0 0 168.244 1.510 50 0 ADAARN Cc1cccc(-c2nc(N)n[nH]2)c1 3723211 342984216 /nfs/dbraw/zinc/98/42/16/342984216.db2.gz DTWHVCOHVMHZSC-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN Cc1cc([C@@H]2CCC[N@H+]2C)on1 3786099 342984433 /nfs/dbraw/zinc/98/44/33/342984433.db2.gz ILLGYRJAYAAAEW-QMMMGPOBSA-N 0 0 166.224 1.750 50 0 in-vitro ADAARN CC1(C)[C@H]2CC[C@]1(C)C(=O)NC2 3845946 342984765 /nfs/dbraw/zinc/98/47/65/342984765.db2.gz GESYHNXRFZBXCZ-OIBJUYFYSA-N 0 0 167.252 1.559 50 0 in-vitro ADAARN Cc1cccc2c1C(=O)OC2 3847995 342985029 /nfs/dbraw/zinc/98/50/29/342985029.db2.gz QSLQEQHQWZHUEW-UHFFFAOYSA-N 0 0 148.161 1.665 50 0 in-vitro ADAARN Cc1ccc(C)c2c1COC2=O 3847631 342985099 /nfs/dbraw/zinc/98/50/99/342985099.db2.gz JNXGHQDZQVYCKB-UHFFFAOYSA-N 0 0 162.188 1.974 50 0 ADAARN Cc1c(C(N)=O)[nH]c2ccccc12 3847680 342985159 /nfs/dbraw/zinc/98/51/59/342985159.db2.gz AGLXAUZHPJSEET-UHFFFAOYSA-N 0 0 174.203 1.575 50 0 ADAARN CCc1c(C)n[nH]c1C 3848347 342985184 /nfs/dbraw/zinc/98/51/84/342985184.db2.gz MGSZBMLUKBKFIH-UHFFFAOYSA-N 0 0 124.187 1.589 50 0 in-vitro ADAARN Cc1cccc(N)c1C 3860406 342985366 /nfs/dbraw/zinc/98/53/66/342985366.db2.gz VVAKEQGKZNKUSU-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 in-vitro ADAARN CCCC[C@H](O)C(=O)OCC 3861647 342985380 /nfs/dbraw/zinc/98/53/80/342985380.db2.gz MRYSSTRVUMCKKB-ZETCQYMHSA-N 0 0 160.213 1.101 50 0 in-vitro ADAARN Cc1ccc(N)cc1C 3860992 342985397 /nfs/dbraw/zinc/98/53/97/342985397.db2.gz DOLQYFPDPKPQSS-UHFFFAOYSA-N 0 0 121.183 1.886 50 0 in-vivo ADAARN Cc1cccc(F)c1O 4208889 342988503 /nfs/dbraw/zinc/98/85/03/342988503.db2.gz FPPAKOISAFCWJT-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1cccc(N)c1 3861040 342985435 /nfs/dbraw/zinc/98/54/35/342985435.db2.gz JJYPMNFTHPTTDI-UHFFFAOYSA-N 0 0 107.156 1.577 50 0 in-vitro ADAARN CCCC[C@@H]1CCC(=O)O1 3860658 342985436 /nfs/dbraw/zinc/98/54/36/342985436.db2.gz IPBFYZQJXZJBFQ-SSDOTTSWSA-N 0 0 142.198 1.882 50 0 endogenous,in-man ADAARN C[C@H]1CCCC(=O)C1 3860607 342985437 /nfs/dbraw/zinc/98/54/37/342985437.db2.gz UJBOOUHRTQVGRU-LURJTMIESA-N 0 0 112.172 1.766 50 0 endogenous,in-man ADAARN CC1=C[C@H](C)C(CO)(CO)CC1 3881376 342985692 /nfs/dbraw/zinc/98/56/92/342985692.db2.gz RNHYFMJLDZPNBS-VIFPVBQESA-N 0 0 170.252 1.334 50 0 ADAARN CN(C)c1ccc(Cl)cc1N 3882887 342985709 /nfs/dbraw/zinc/98/57/09/342985709.db2.gz ZMXJMNASZAAMSC-UHFFFAOYSA-N 0 0 170.643 1.988 50 0 in-vitro ADAARN CN1O[C@@H](CO)C[C@H]1c1ccccc1 3883751 342985722 /nfs/dbraw/zinc/98/57/22/342985722.db2.gz GXPUVYUVPAHTIV-MNOVXSKESA-N 0 0 193.246 1.356 50 0 in-vitro ADAARN CC1=C[C@@H](C)C(CO)(CO)CC1 3881375 342985738 /nfs/dbraw/zinc/98/57/38/342985738.db2.gz RNHYFMJLDZPNBS-SECBINFHSA-N 0 0 170.252 1.334 50 0 ADAARN CC1=C[C@H](C)C(CO)(CO)[C@H](C)C1 3881369 342985742 /nfs/dbraw/zinc/98/57/42/342985742.db2.gz CWEMTLBBHAQCHP-VHSXEESVSA-N 0 0 184.279 1.580 50 0 ADAARN Cc1c(N)cncc1Br 3881111 342985753 /nfs/dbraw/zinc/98/57/53/342985753.db2.gz VZPJBIMRSJQEMB-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 ADAARN Cc1nc(C(F)(F)F)n[nH]1 3883866 342985757 /nfs/dbraw/zinc/98/57/57/342985757.db2.gz ZWXAVIBKKKTERN-UHFFFAOYSA-N 0 0 151.091 1.132 50 0 in-vitro ADAARN CC[C@H](C(N)=O)c1ccccc1 3875621 342985759 /nfs/dbraw/zinc/98/57/59/342985759.db2.gz UNFGQCCHVMMMRF-VIFPVBQESA-N 0 0 163.220 1.666 50 0 in-vitro ADAARN Cc1nc2ccccn2c1CO 3880876 342985788 /nfs/dbraw/zinc/98/57/88/342985788.db2.gz SEKFTKBRYHPGEI-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN CC1=CCC(CO)(CO)[C@@H](C)C1 3881363 342985791 /nfs/dbraw/zinc/98/57/91/342985791.db2.gz RJKQYZAMIARAGR-VIFPVBQESA-N 0 0 170.252 1.334 50 0 ADAARN CC1(C)CC(=O)c2sc(N)nc2C1 3877936 342985816 /nfs/dbraw/zinc/98/58/16/342985816.db2.gz KFWIDHVBJCCTNN-UHFFFAOYSA-N 0 0 196.275 1.880 50 0 in-vitro ADAARN Cc1ccc2c(c1)C(=O)CCN2 3878699 342985818 /nfs/dbraw/zinc/98/58/18/342985818.db2.gz BRCJKLXFHFWGDE-UHFFFAOYSA-N 0 0 161.204 1.993 50 0 ADAARN Cc1nc(-c2cccc(CO)c2)no1 3880892 342985827 /nfs/dbraw/zinc/98/58/27/342985827.db2.gz KCLCEECIUZDIGI-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN Cc1c(N)cncc1Cl 3881110 342985846 /nfs/dbraw/zinc/98/58/46/342985846.db2.gz LDPCAODBPZRQEK-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1ncc(C(N)=O)c(C)c1Cl 3881105 342985850 /nfs/dbraw/zinc/98/58/50/342985850.db2.gz AUNWPLQTWPWZDR-UHFFFAOYSA-N 0 0 184.626 1.451 50 0 ADAARN Cc1cc(C)c(N)cn1 3881104 342985858 /nfs/dbraw/zinc/98/58/58/342985858.db2.gz SHSQTJRJQHPJRQ-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN CCC1CCC2(CC1)NC(=O)NC2=O 3886036 342986059 /nfs/dbraw/zinc/98/60/59/342986059.db2.gz HCVXUFKIGGRXNB-UHFFFAOYSA-N 0 0 196.250 1.165 50 0 ADAARN CC(C)N1CN=NC1=S 3887040 342986006 /nfs/dbraw/zinc/98/60/06/342986006.db2.gz QRJRIWMZIAJIDG-UHFFFAOYSA-N 0 0 143.215 1.148 50 0 in-vitro ADAARN Cc1nc2ccc(Cl)nc2[nH]1 3921295 342986015 /nfs/dbraw/zinc/98/60/15/342986015.db2.gz YATVGOHRVZELJH-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN CC1(C)Nc2ccccc2NC1=O 3886454 342986022 /nfs/dbraw/zinc/98/60/22/342986022.db2.gz RDKNTOVJVFYGPA-UHFFFAOYSA-N 0 0 176.219 1.829 50 0 in-vitro ADAARN Cc1ccc(CO)c(C)n1 3953296 342986025 /nfs/dbraw/zinc/98/60/25/342986025.db2.gz AGGDOLFSEUKNKM-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 in-vitro ADAARN CCCCNC(=O)c1cc(C)on1 3908608 342986061 /nfs/dbraw/zinc/98/60/61/342986061.db2.gz WSCVIFLDAWYBMW-UHFFFAOYSA-N 0 0 182.223 1.513 50 0 ADAARN CC[C@H](C)n1nccc1N 3888103 342986068 /nfs/dbraw/zinc/98/60/68/342986068.db2.gz KVXMAIZWDSEADI-LURJTMIESA-N 0 0 139.202 1.436 50 0 in-vitro ADAARN CC[C@@H](C)n1nccc1N 3888102 342986128 /nfs/dbraw/zinc/98/61/28/342986128.db2.gz KVXMAIZWDSEADI-ZCFIWIBFSA-N 0 0 139.202 1.436 50 0 in-vitro ADAARN CC1(C)Cc2nc(N)sc2CO1 3999844 342986444 /nfs/dbraw/zinc/98/64/44/342986444.db2.gz VKOKEBAIQACFBN-UHFFFAOYSA-N 0 0 184.264 1.577 50 0 biogenic ADAARN CC1=CC[C@@]2(CO)CO[C@H](C)[C@@H]1C2 4025561 342986452 /nfs/dbraw/zinc/98/64/52/342986452.db2.gz SQPNHVABJLLNRG-GMTAPVOTSA-N 0 0 182.263 1.740 50 0 biogenic ADAARN Cc1ccc(-c2cc[nH]n2)c(=O)[nH]1 4002671 342986458 /nfs/dbraw/zinc/98/64/58/342986458.db2.gz FNLQMJLYYLJCLN-UHFFFAOYSA-N 0 0 175.191 1.073 50 0 ADAARN CC1=NCC(=O)Nc2ccccc21 3984067 342986485 /nfs/dbraw/zinc/98/64/85/342986485.db2.gz DIDPQMKDRMWTTD-UHFFFAOYSA-N 0 0 174.203 1.448 50 0 ADAARN Cc1cccc(NC(=O)NC(N)=O)c1 4006337 342986513 /nfs/dbraw/zinc/98/65/13/342986513.db2.gz VKSLJNDJHJAORW-UHFFFAOYSA-N 0 0 193.206 1.195 50 0 ADAARN Cc1noc(-c2ccc(O)cc2)n1 4015309 342986550 /nfs/dbraw/zinc/98/65/50/342986550.db2.gz YARBCARLULHRKB-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN CC1=CC[C@@]2(CO)CO[C@@H](C)[C@@H]1C2 4025562 342986725 /nfs/dbraw/zinc/98/67/25/342986725.db2.gz SQPNHVABJLLNRG-HBNTYKKESA-N 0 0 182.263 1.740 50 0 biogenic ADAARN CN(O)C(=O)Nc1ccccc1F 3997490 342986730 /nfs/dbraw/zinc/98/67/30/342986730.db2.gz BOGVNNNWCAUUQP-UHFFFAOYSA-N 0 0 184.170 1.679 50 0 ADAARN Cc1cc(C)n2ccnc2c1 4025231 342986758 /nfs/dbraw/zinc/98/67/58/342986758.db2.gz BDVUVULTHLBIOS-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 ADAARN Cc1n[nH]c(=O)n1-c1ccccc1F 4072923 342986927 /nfs/dbraw/zinc/98/69/27/342986927.db2.gz XYDGPRHWFGUMEH-UHFFFAOYSA-N 0 0 193.181 1.008 50 0 ADAARN Cc1ccc(NC(=O)C2CC2)nc1 4036790 342986967 /nfs/dbraw/zinc/98/69/67/342986967.db2.gz LCGXJVSHRUGFRV-UHFFFAOYSA-N 0 0 176.219 1.739 50 0 ADAARN CN1C(=S)S[C@H](NO)C1(C)C 4087848 342986991 /nfs/dbraw/zinc/98/69/91/342986991.db2.gz JXYKLMIZMNTBPT-BYPYZUCNSA-N 0 0 192.309 1.033 50 0 ADAARN CN(C)c1ccc2c(c1)COC2=O 4063116 342987083 /nfs/dbraw/zinc/98/70/83/342987083.db2.gz DPTAYXRMLJNOCN-UHFFFAOYSA-N 0 0 177.203 1.423 50 0 ADAARN CCCCC[C@@H]1CC(=O)NC(=O)N1 4029057 342987109 /nfs/dbraw/zinc/98/71/09/342987109.db2.gz COAIJFYBVHDGBZ-SSDOTTSWSA-N 0 0 184.239 1.165 50 0 biogenic ADAARN CCCCC[C@H]1CC(=O)NC(=O)N1 4029058 342987171 /nfs/dbraw/zinc/98/71/71/342987171.db2.gz COAIJFYBVHDGBZ-ZETCQYMHSA-N 0 0 184.239 1.165 50 0 biogenic ADAARN CC1(C)C[C@]2(CCO1)CNC(=O)O2 4063833 342987224 /nfs/dbraw/zinc/98/72/24/342987224.db2.gz YQESKHSKGLKUOH-SECBINFHSA-N 0 0 185.223 1.054 50 0 biogenic ADAARN CN(C)c1ncnc2c1CCCC2 4072721 342987238 /nfs/dbraw/zinc/98/72/38/342987238.db2.gz KNGNDMSBXJTSQP-UHFFFAOYSA-N 0 0 177.251 1.421 50 0 ADAARN CNC(=O)N1CCOC12CCCCC2 4106788 342987382 /nfs/dbraw/zinc/98/73/82/342987382.db2.gz VBELBUSZJUHTII-UHFFFAOYSA-N 0 0 198.266 1.318 50 0 ADAARN CC(C)[N@@H+]1CCC(=O)[C@@H](C)[C@@H]1C 4127247 342987386 /nfs/dbraw/zinc/98/73/86/342987386.db2.gz MBUYANXUYMISOS-IUCAKERBSA-N 0 0 169.268 1.694 50 0 ADAARN CNC(=O)NCc1ccc(OC)cc1 4131037 342987472 /nfs/dbraw/zinc/98/74/72/342987472.db2.gz BVFWCUQJVZGIBJ-UHFFFAOYSA-N 0 0 194.234 1.124 50 0 ADAARN CCCCCC[C@H]1CC(=O)NC(=O)N1 4124591 342987491 /nfs/dbraw/zinc/98/74/91/342987491.db2.gz DLIWSMITPYTIOP-QMMMGPOBSA-N 0 0 198.266 1.555 50 0 ADAARN CN(CO)C(=O)/C=C/c1ccccc1 4104969 342987545 /nfs/dbraw/zinc/98/75/45/342987545.db2.gz AODSDUZLHJEBGB-BQYQJAHWSA-N 0 0 191.230 1.108 50 0 ADAARN CC(C)[N@@H+]1CCC(=O)[C@H](C)[C@H]1C 4127248 342987601 /nfs/dbraw/zinc/98/76/01/342987601.db2.gz MBUYANXUYMISOS-RKDXNWHRSA-N 0 0 169.268 1.694 50 0 ADAARN CC1=NCCc2cc3c(cc21)OCO3 4104922 342987625 /nfs/dbraw/zinc/98/76/25/342987625.db2.gz YLUYJLOJLQVWPT-UHFFFAOYSA-N 0 0 189.214 1.780 50 0 biogenic,in-vitro ADAARN C[C@H]1C(=O)CC[N@H+](C2CC2)[C@@H]1C 4127230 342987640 /nfs/dbraw/zinc/98/76/40/342987640.db2.gz SECVTNICLPFQPY-HTQZYQBOSA-N 0 0 167.252 1.448 50 0 ADAARN Cc1ccc(C)n1-c1cnccn1 4109955 342987648 /nfs/dbraw/zinc/98/76/48/342987648.db2.gz XBVYIZPJUKPHJD-UHFFFAOYSA-N 0 0 173.219 1.884 50 0 ADAARN CC12CC3(C)CC(O)(C1)CC(O)(C2)C3 4141343 342987682 /nfs/dbraw/zinc/98/76/82/342987682.db2.gz XNTKRLBGVHQKEJ-UHFFFAOYSA-N 0 0 196.290 1.843 50 0 in-vitro ADAARN C[C@H]1Oc2ccccc2NC1=O 4108583 342987686 /nfs/dbraw/zinc/98/76/86/342987686.db2.gz PILVMCZSXIINLV-ZCFIWIBFSA-N 0 0 163.176 1.406 50 0 in-vitro ADAARN CC1=NCCn2c(C)ccc21 4128397 342987723 /nfs/dbraw/zinc/98/77/23/342987723.db2.gz GITTWWOXNOHVBD-UHFFFAOYSA-N 0 0 148.209 1.619 50 0 ADAARN Cc1noc(=O)c2ccccc12 4104966 342987772 /nfs/dbraw/zinc/98/77/72/342987772.db2.gz PDSZQDJIKVTPHU-UHFFFAOYSA-N 0 0 161.160 1.496 50 0 ADAARN Cc1nc(C=O)cs1 4198756 342987902 /nfs/dbraw/zinc/98/79/02/342987902.db2.gz AEHWVNPVEUVPMT-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN C[C@H](C[C@H]([NH3+])C(=O)[O-])c1ccccc1 4202380 342988043 /nfs/dbraw/zinc/98/80/43/342988043.db2.gz ZZHGQIHRAUVHOE-SCZZXKLOSA-N 0 0 193.246 1.592 50 0 ADAARN Cc1cc(Br)no1 4198777 342988173 /nfs/dbraw/zinc/98/81/73/342988173.db2.gz ICLAWFDDNFPOFQ-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 in-vitro ADAARN CC1(C)CC(=O)c2c(N)n[nH]c2C1 4149413 342988215 /nfs/dbraw/zinc/98/82/15/342988215.db2.gz JMIRWOXRWVCQDR-UHFFFAOYSA-N 0 0 179.223 1.147 50 0 ADAARN CCc1ccc(-c2nn[nH]n2)cc1 4217822 342988349 /nfs/dbraw/zinc/98/83/49/342988349.db2.gz GPUFQRODCMRUHK-UHFFFAOYSA-N 0 0 174.207 1.429 50 0 in-vitro ADAARN S=C1N=NC(c2ccc[nH]2)O1 4218158 342988405 /nfs/dbraw/zinc/98/84/05/342988405.db2.gz LPUDVYUQYFEDPY-UHFFFAOYSA-N 0 0 167.193 1.353 50 0 ADAARN CCc1ccc(C(=O)C=O)cc1 4204396 342988408 /nfs/dbraw/zinc/98/84/08/342988408.db2.gz HLTFZGSMPSHRDT-UHFFFAOYSA-N 0 0 162.188 1.631 50 0 ADAARN C[C@H](C[C@@H]([NH3+])C(=O)[O-])c1ccccc1 4204153 342988431 /nfs/dbraw/zinc/98/84/31/342988431.db2.gz ZZHGQIHRAUVHOE-PSASIEDQSA-N 0 0 193.246 1.592 50 0 ADAARN Cc1csc(C=O)c1 4208894 342988559 /nfs/dbraw/zinc/98/85/59/342988559.db2.gz HVXCGIPRXBJIRK-UHFFFAOYSA-N 0 0 126.180 1.869 50 0 in-vitro ADAARN Cc1ccc(Cn2nccc2N)s1 4206093 342988569 /nfs/dbraw/zinc/98/85/69/342988569.db2.gz GPKHLDABWOXFTP-UHFFFAOYSA-N 0 0 193.275 1.884 50 0 in-vitro ADAARN Cc1nc(N)nc2c1CCCC2 4205793 342988579 /nfs/dbraw/zinc/98/85/79/342988579.db2.gz SNRKDMNNDAVJSI-UHFFFAOYSA-N 0 0 163.224 1.246 50 0 in-vitro ADAARN CN(C)C(=O)c1cc(Cl)ccn1 4206214 342988600 /nfs/dbraw/zinc/98/86/00/342988600.db2.gz UIYJJRGPGYNXNE-UHFFFAOYSA-N 0 0 184.626 1.437 50 0 in-vitro ADAARN Cc1nc(-c2ccc(O)cc2)no1 4206499 342988654 /nfs/dbraw/zinc/98/86/54/342988654.db2.gz CUCWKDHLIRIVLB-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN Cc1cc2nc(Cl)cc(=O)n2o1 4218264 342988722 /nfs/dbraw/zinc/98/87/22/342988722.db2.gz XNAWHAKTUSSDKH-UHFFFAOYSA-N 0 0 184.582 1.249 50 0 ADAARN Cc1csc(-c2nonc2N)n1 4218895 342988869 /nfs/dbraw/zinc/98/88/69/342988869.db2.gz RNAQDCRNMLPMJG-UHFFFAOYSA-N 0 0 182.208 1.084 50 0 ADAARN Cc1ccc(Cn2nccc2N)cc1 4218632 342988894 /nfs/dbraw/zinc/98/88/94/342988894.db2.gz KAHQIXSMPTVOHL-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN CC1=CC[C@H](CC(N)=O)C1(C)C 4222984 342988988 /nfs/dbraw/zinc/98/89/88/342988988.db2.gz RXYMLUWIPZGBBR-MRVPVSSYSA-N 0 0 167.252 1.854 50 0 ADAARN CC(C)n1ncc2cc(N)cnc21 4218777 342989106 /nfs/dbraw/zinc/98/91/06/342989106.db2.gz PMEOZFOGPJEHHE-UHFFFAOYSA-N 0 0 176.223 1.594 50 0 in-vitro ADAARN Cc1ccc(NC(N)=S)cc1F 4218651 342989110 /nfs/dbraw/zinc/98/91/10/342989110.db2.gz RMSNWOXIGGJJJW-UHFFFAOYSA-N 0 0 184.239 1.790 50 0 in-vitro ADAARN Cc1cccc(-c2cc(N)n[nH]2)c1 4234694 342989245 /nfs/dbraw/zinc/98/92/45/342989245.db2.gz KRRSPSCILJPKSA-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1cc(C(F)F)n[nH]1 4243651 342989260 /nfs/dbraw/zinc/98/92/60/342989260.db2.gz QPGWGHWOAIFIPR-UHFFFAOYSA-N 0 0 132.113 1.656 50 0 in-vitro ADAARN Cc1c(-c2cc[nH]n2)cnn1C 4243625 342989279 /nfs/dbraw/zinc/98/92/79/342989279.db2.gz PSTZZJLKXUAJAQ-UHFFFAOYSA-N 0 0 162.196 1.119 50 0 ADAARN Cc1ccccc1-c1c[nH]nc1N 4234982 342989284 /nfs/dbraw/zinc/98/92/84/342989284.db2.gz WWFKIHIEPGLINR-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN Cc1cc(N)n(C(C)C)n1 4235021 342989301 /nfs/dbraw/zinc/98/93/01/342989301.db2.gz OCSWHADWFJTNAZ-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 in-vitro ADAARN C[C@]12C[NH2+][C@]3(C(=O)[O-])C[C@H]1CC[C@]23C 4227974 342989348 /nfs/dbraw/zinc/98/93/48/342989348.db2.gz NLVKXUMJDTWACF-DQDDRIPDSA-N 0 0 195.262 1.239 50 0 ADAARN Cc1[nH]nc(C(F)(F)F)c1N 4244014 342989360 /nfs/dbraw/zinc/98/93/60/342989360.db2.gz FWESVKQTXZFZAH-UHFFFAOYSA-N 0 0 165.118 1.319 50 0 in-vitro ADAARN Cc1[nH]nc(N)c1Br 4244008 342989368 /nfs/dbraw/zinc/98/93/68/342989368.db2.gz WZMBDMWFVPKYCF-UHFFFAOYSA-N 0 0 176.017 1.063 50 0 in-vitro ADAARN Cc1ccc2nc[nH]c2n1 4243239 342989407 /nfs/dbraw/zinc/98/94/07/342989407.db2.gz IANINCNCSTYFSO-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1nn(C)cc1-c1cc[nH]n1 4243627 342989417 /nfs/dbraw/zinc/98/94/17/342989417.db2.gz LNJKDWJFZASOPC-UHFFFAOYSA-N 0 0 162.196 1.119 50 0 in-vitro ADAARN CC1(C)[C@]2(CO)CC[C@@]1(C)C(=O)O2 4228161 342989420 /nfs/dbraw/zinc/98/94/20/342989420.db2.gz WQFUAKJIOLOVQN-VHSXEESVSA-N 0 0 184.235 1.101 50 0 ADAARN CCCCn1ccnc1C=O 4244058 342989422 /nfs/dbraw/zinc/98/94/22/342989422.db2.gz GLQWYAMJYLFXEW-UHFFFAOYSA-N 0 0 152.197 1.496 50 0 in-vitro ADAARN C[C@H]1CC(=O)c2sc(N)nc2C1 4240509 342989463 /nfs/dbraw/zinc/98/94/63/342989463.db2.gz FEDDTBSIZZDZOO-SCSAIBSYSA-N 0 0 182.248 1.490 50 0 ADAARN CN(O)C(=O)Nc1ccccc1 4244653 342989488 /nfs/dbraw/zinc/98/94/88/342989488.db2.gz WDFAHNFQLHAIAW-UHFFFAOYSA-N 0 0 166.180 1.540 50 0 ADAARN Cc1ccn2cc(C)nc2c1 4235110 342989537 /nfs/dbraw/zinc/98/95/37/342989537.db2.gz GYCGFNPVXKJNTL-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 in-vitro ADAARN Cc1cc(N)sn1 4240488 342989556 /nfs/dbraw/zinc/98/95/56/342989556.db2.gz CQMHIXRPQGPCNT-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN Cc1cccc2c1C[C@H](C(=O)[O-])[NH2+]C2 4262435 342989652 /nfs/dbraw/zinc/98/96/52/342989652.db2.gz QLFCCSYNIFSINY-SNVBAGLBSA-N 0 0 191.230 1.094 50 0 ADAARN CC(C)[C@H]1CO[C@]2(C)C=CC(=O)N12 4262445 342989661 /nfs/dbraw/zinc/98/96/61/342989661.db2.gz JOXQDNAGAGXGOK-PSASIEDQSA-N 0 0 181.235 1.156 50 0 ADAARN Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1F 4255967 342989662 /nfs/dbraw/zinc/98/96/62/342989662.db2.gz SSVSYYUISCXCSO-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN C[C@H](O)C(F)(F)[C@@H](F)C(F)(F)F 4265973 342989690 /nfs/dbraw/zinc/98/96/90/342989690.db2.gz BBNMWXDGNGRANP-STHAYSLISA-N 0 0 196.090 1.903 50 0 ADAARN C[C@H]1N=C(c2ccccc2)OC1=O 4269075 342989719 /nfs/dbraw/zinc/98/97/19/342989719.db2.gz HHPTWKXNGPGQJH-SSDOTTSWSA-N 0 0 175.187 1.379 50 0 ADAARN CN(C(N)=S)c1ccc(O)cc1 4245300 342989748 /nfs/dbraw/zinc/98/97/48/342989748.db2.gz FBCZSTKILWGCLF-UHFFFAOYSA-N 0 0 182.248 1.072 50 0 ADAARN C[C@H]1C[C@@H](C(F)(F)F)C(=O)O1 4266603 342989756 /nfs/dbraw/zinc/98/97/56/342989756.db2.gz QYTOOVCITOVYEL-IUYQGCFVSA-N 0 0 168.114 1.500 50 0 ADAARN CN(C)c1ccccc1C=O 4244748 342989770 /nfs/dbraw/zinc/98/97/70/342989770.db2.gz DGPBVJWCIDNDPN-UHFFFAOYSA-N 0 0 149.193 1.565 50 0 in-vitro ADAARN CCCCON=O 4262304 342989781 /nfs/dbraw/zinc/98/97/81/342989781.db2.gz JQJPBYFTQAANLE-UHFFFAOYSA-N 0 0 103.121 1.485 50 0 endogenous,in-man ADAARN Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1F 4255969 342989819 /nfs/dbraw/zinc/98/98/19/342989819.db2.gz QWEDLCFNJKCNNU-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN C[C@H](O)C(F)(F)C(F)(F)F 4269612 342989830 /nfs/dbraw/zinc/98/98/30/342989830.db2.gz BUGIAHXXBFVPGW-REOHCLBHSA-N 0 0 164.073 1.565 50 0 in-vitro ADAARN C[C@H]1C[C@H](C(F)(F)F)C(=O)O1 4266596 342989841 /nfs/dbraw/zinc/98/98/41/342989841.db2.gz QYTOOVCITOVYEL-IMJSIDKUSA-N 0 0 168.114 1.500 50 0 ADAARN Cc1ccc(F)nc1 4255973 342989845 /nfs/dbraw/zinc/98/98/45/342989845.db2.gz AOSOZARHUJMBLZ-UHFFFAOYSA-N 0 0 111.119 1.529 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1F 4255968 342989849 /nfs/dbraw/zinc/98/98/49/342989849.db2.gz SSVSYYUISCXCSO-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN CC(C)[C@@H]1CO[C@@]2(C)C=CC(=O)N12 4262446 342989868 /nfs/dbraw/zinc/98/98/68/342989868.db2.gz JOXQDNAGAGXGOK-WPRPVWTQSA-N 0 0 181.235 1.156 50 0 ADAARN C[C@H](O)C(F)(F)[C@H](F)C(F)(F)F 4265957 342989938 /nfs/dbraw/zinc/98/99/38/342989938.db2.gz BBNMWXDGNGRANP-HRFVKAFMSA-N 0 0 196.090 1.903 50 0 ADAARN CCc1cnccn1 4262348 342989946 /nfs/dbraw/zinc/98/99/46/342989946.db2.gz KVFIJIWMDBAGDP-UHFFFAOYSA-N 0 0 108.144 1.039 50 0 endogenous,in-man ADAARN CC1(C)Cc2ccccc2C(=O)N1 4338882 342990362 /nfs/dbraw/zinc/99/03/62/342990362.db2.gz YKISAKLZEVDYGO-UHFFFAOYSA-N 0 0 175.231 1.751 50 0 ADAARN CCc1nc(N)sc1C 4414569 342991320 /nfs/dbraw/zinc/99/13/20/342991320.db2.gz XPDXICVHAINXCZ-UHFFFAOYSA-N 0 0 142.227 1.596 50 0 in-vitro ADAARN CCn1nc(C)c(C(C)=O)c1C 4299146 342990509 /nfs/dbraw/zinc/99/05/09/342990509.db2.gz AZALSABJOMMWCU-UHFFFAOYSA-N 0 0 166.224 1.722 50 0 in-vitro ADAARN Cc1ccc(C=O)c(O)c1C 4299100 342990512 /nfs/dbraw/zinc/99/05/12/342990512.db2.gz OPIPPEZQABSGQE-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 ADAARN Cc1ncc(Br)n1C 4352760 342990843 /nfs/dbraw/zinc/99/08/43/342990843.db2.gz WIRCWIXZNDCIST-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN Cc1nc[nH]c1Br 4352753 342990867 /nfs/dbraw/zinc/99/08/67/342990867.db2.gz APWKDMLCPWYWKA-UHFFFAOYSA-N 0 0 161.002 1.481 50 0 in-vitro ADAARN Cc1cc(N)n([C@@H](C)C2CC2)n1 4487630 342991835 /nfs/dbraw/zinc/99/18/35/342991835.db2.gz WWUFXXHXBBRKJV-ZETCQYMHSA-N 0 0 165.240 1.745 50 0 in-vitro ADAARN CC(C)c1ncc(C=O)cn1 4487044 342991842 /nfs/dbraw/zinc/99/18/42/342991842.db2.gz ZXPVVKXNLOGLGN-UHFFFAOYSA-N 0 0 150.181 1.413 50 0 in-vitro ADAARN Cc1nc2c(Cl)ncnc2[nH]1 4429571 342991872 /nfs/dbraw/zinc/99/18/72/342991872.db2.gz MZYQXIIORWCBHF-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 in-vitro ADAARN CCCCc1ncc(C=O)cn1 4487043 342991894 /nfs/dbraw/zinc/99/18/94/342991894.db2.gz VEWHOIWZDHMAAT-UHFFFAOYSA-N 0 0 164.208 1.632 50 0 in-vitro ADAARN Cc1cnn([C@H](C)C2CC2)c1N 4487633 342991917 /nfs/dbraw/zinc/99/19/17/342991917.db2.gz ZGZUIGVCZUSCRV-SSDOTTSWSA-N 0 0 165.240 1.745 50 0 in-vitro ADAARN Cc1cnn([C@@H](C)C2CC2)c1N 4487632 342991962 /nfs/dbraw/zinc/99/19/62/342991962.db2.gz ZGZUIGVCZUSCRV-ZETCQYMHSA-N 0 0 165.240 1.745 50 0 in-vitro ADAARN C[C@H](O)CC(C)(C)C 4528617 342992168 /nfs/dbraw/zinc/99/21/68/342992168.db2.gz OIBKGNPMOMMSSI-LURJTMIESA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN Cc1cc2c(cc1C=O)OCO2 4526038 342992191 /nfs/dbraw/zinc/99/21/91/342992191.db2.gz XEVMQFARCBZBRP-UHFFFAOYSA-N 0 0 164.160 1.536 50 0 in-vitro ADAARN CC[C@H]1CCCC[N@@H+]1CC(=O)[O-] 4512972 342992213 /nfs/dbraw/zinc/99/22/13/342992213.db2.gz RYTJAZFEWYEBMF-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@H]1CCC[N@H+](CCC(=O)[O-])C1 4502683 342992216 /nfs/dbraw/zinc/99/22/16/342992216.db2.gz QXNRINREEMVRHV-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN C[C@H](N)c1nc(-c2cccnc2)no1 4503369 342992275 /nfs/dbraw/zinc/99/22/75/342992275.db2.gz SKYPROWPCJGPQF-LURJTMIESA-N 0 0 190.206 1.151 50 0 in-vitro ADAARN C[C@H]1CCCC(=O)O1 4521558 342992371 /nfs/dbraw/zinc/99/23/71/342992371.db2.gz RZTOWFMDBDPERY-YFKPBYRVSA-N 0 0 114.144 1.102 50 0 endogenous,in-man ADAARN C[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2 4501408 342992457 /nfs/dbraw/zinc/99/24/57/342992457.db2.gz NMGSGTKBIPOQSD-LURQLKTLSA-N 0 0 140.226 1.661 50 0 ADAARN CC[C@@H]1CCCC[N@@H+]1CC(=O)[O-] 4512970 342992462 /nfs/dbraw/zinc/99/24/62/342992462.db2.gz RYTJAZFEWYEBMF-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@H]1CC=CC[C@H]1CO 4528601 342992485 /nfs/dbraw/zinc/99/24/85/342992485.db2.gz FNCRYRFSEYFWQZ-YUMQZZPRSA-N 0 0 126.199 1.581 50 0 ADAARN Cc1cc(C)n2ncc(C=O)c2n1 4511218 342992506 /nfs/dbraw/zinc/99/25/06/342992506.db2.gz MYZRYTYZNHXGQA-UHFFFAOYSA-N 0 0 175.191 1.159 50 0 in-vitro ADAARN Cc1cc(C)c(O)c(C=O)c1 4520797 342992508 /nfs/dbraw/zinc/99/25/08/342992508.db2.gz DSXKMMAQDSAZAC-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 in-vitro ADAARN NC(=O)[C@@H]1CCCC[C@H]2CC[C@H]21 4532286 342992637 /nfs/dbraw/zinc/99/26/37/342992637.db2.gz PHXZYMSLFNFPNS-DJLDLDEBSA-N 0 0 167.252 1.688 50 0 ADAARN CC1[C@@H](C)C(CO)[C@@H]1C 4532209 342992667 /nfs/dbraw/zinc/99/26/67/342992667.db2.gz KDKYAGROOVWDBR-MIDKJMSJSA-N 0 0 128.215 1.517 50 0 ADAARN CC12COC(C(F)(F)F)(OC1)OC2 4529911 342992692 /nfs/dbraw/zinc/99/26/92/342992692.db2.gz VAFUNMMUYQRUCR-UHFFFAOYSA-N 0 0 198.140 1.286 50 0 ADAARN CN(C)[C@H]1CCc2ccccc2C1=O 4530685 342992703 /nfs/dbraw/zinc/99/27/03/342992703.db2.gz GDDNPKYISZOYAA-NSHDSACASA-N 0 0 189.258 1.746 50 0 ADAARN Cc1ccc(O)cc1O 4530928 342992715 /nfs/dbraw/zinc/99/27/15/342992715.db2.gz FNYDIAAMUCQQDE-UHFFFAOYSA-N 0 0 124.139 1.406 50 0 in-vitro ADAARN CCc1nc(C)c[nH]1 4555707 342992744 /nfs/dbraw/zinc/99/27/44/342992744.db2.gz ULKLGIFJWFIQFF-UHFFFAOYSA-N 0 0 110.160 1.281 50 0 ADAARN NC(=O)[C@@H]1CCCC[C@H]2CC[C@@H]21 4532288 342992771 /nfs/dbraw/zinc/99/27/71/342992771.db2.gz PHXZYMSLFNFPNS-XHNCKOQMSA-N 0 0 167.252 1.688 50 0 ADAARN CCCCC[C@H](O)CC(=O)OC 4546660 342992783 /nfs/dbraw/zinc/99/27/83/342992783.db2.gz FHWBTAQRRDZDIY-QMMMGPOBSA-N 0 0 174.240 1.491 50 0 in-vitro ADAARN CC1[C@H](C)C(CO)[C@H]1C 4532210 342992819 /nfs/dbraw/zinc/99/28/19/342992819.db2.gz KDKYAGROOVWDBR-BWWPFHEWSA-N 0 0 128.215 1.517 50 0 ADAARN CC1=CCCC(=O)O1 4529437 342992843 /nfs/dbraw/zinc/99/28/43/342992843.db2.gz DOSOPEZOHKMQPJ-UHFFFAOYSA-N 0 0 112.128 1.227 50 0 ADAARN CCCC(=O)C=C(C)O 4552332 342992850 /nfs/dbraw/zinc/99/28/50/342992850.db2.gz ILPNRWUGFSPGAA-UHFFFAOYSA-N 0 0 128.171 1.335 50 0 biogenic,in-vitro ADAARN Cc1ncnc(N)c1Br 4608284 342993485 /nfs/dbraw/zinc/99/34/85/342993485.db2.gz QOICQCARYUIEJZ-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN CC[C@H](C)[C@]1(C)O[C@H]1C(=O)OC 4577751 342993063 /nfs/dbraw/zinc/99/30/63/342993063.db2.gz YXFJXZHEINXRQW-ZKWXMUAHSA-N 0 0 172.224 1.363 50 0 in-vitro ADAARN Cc1cc(N)n(Cc2cccs2)n1 4575263 342993128 /nfs/dbraw/zinc/99/31/28/342993128.db2.gz FOEIWTDMPBFADW-UHFFFAOYSA-N 0 0 193.275 1.884 50 0 ADAARN C[C@@]1(CO)CC=CCC1 4578680 342993142 /nfs/dbraw/zinc/99/31/42/342993142.db2.gz VIOBFIJCQJNINF-MRVPVSSYSA-N 0 0 126.199 1.725 50 0 ADAARN C[C@H]1OCC[C@@H](C)O1 4577293 342993170 /nfs/dbraw/zinc/99/31/70/342993170.db2.gz VREPYGYMOSZTKJ-RITPCOANSA-N 0 0 116.160 1.158 50 0 in-vitro ADAARN Cc1ccc2[nH]c(CO)nc2c1 4579798 342993179 /nfs/dbraw/zinc/99/31/79/342993179.db2.gz GUVUEQHXSSOYNR-UHFFFAOYSA-N 0 0 162.192 1.364 50 0 in-vitro ADAARN CC[C@H](C)[C@@]1(C)O[C@H]1C(=O)OC 4577748 342993202 /nfs/dbraw/zinc/99/32/02/342993202.db2.gz YXFJXZHEINXRQW-ACLDMZEESA-N 0 0 172.224 1.363 50 0 in-vitro ADAARN CC1=CC(=O)OC(C)(C)C1 4577245 342993217 /nfs/dbraw/zinc/99/32/17/342993217.db2.gz ZSQHRLJAKWRVJQ-UHFFFAOYSA-N 0 0 140.182 1.658 50 0 in-vitro ADAARN CCn1c(C)n[nH]c1=S 4593967 342993267 /nfs/dbraw/zinc/99/32/67/342993267.db2.gz HMBNMNFOZXEMIL-UHFFFAOYSA-N 0 0 143.215 1.269 50 0 in-vitro ADAARN Cc1cc(N)n([C@H](C)c2ccco2)n1 4575270 342993287 /nfs/dbraw/zinc/99/32/87/342993287.db2.gz ZDWMQSHAQXXRPM-MRVPVSSYSA-N 0 0 191.234 1.976 50 0 ADAARN CC[C@H](C(N)=O)C1=CCCCC1 4577172 342993292 /nfs/dbraw/zinc/99/32/92/342993292.db2.gz MSDOXFHQTUSTHZ-VIFPVBQESA-N 0 0 167.252 1.998 50 0 in-vitro ADAARN Cc1cc(N)n([C@@H](C)c2ccco2)n1 4575269 342993304 /nfs/dbraw/zinc/99/33/04/342993304.db2.gz ZDWMQSHAQXXRPM-QMMMGPOBSA-N 0 0 191.234 1.976 50 0 ADAARN Cc1ncc(Cl)c(N)n1 4566331 342993319 /nfs/dbraw/zinc/99/33/19/342993319.db2.gz OJQYZICTUHBDSJ-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 ADAARN CCCN1C(=O)c2ccccc2[C@@H]1O 4616604 342993467 /nfs/dbraw/zinc/99/34/67/342993467.db2.gz IRTFQHFOWRLQEI-JTQLQIEISA-N 0 0 191.230 1.543 50 0 ADAARN Cc1ccc2c(c1)NC(=O)[C@H](C)O2 4670165 342993473 /nfs/dbraw/zinc/99/34/73/342993473.db2.gz AUNQUXZPFSCXMN-ZETCQYMHSA-N 0 0 177.203 1.714 50 0 in-vitro ADAARN CCCC/C=C/CC(N)=O 4674929 342993474 /nfs/dbraw/zinc/99/34/74/342993474.db2.gz SAGLDTPKDYZPNX-AATRIKPKSA-N 0 0 141.214 1.608 50 0 ADAARN Cc1ccc(N)c2c1OCCC2=O 4649468 342993534 /nfs/dbraw/zinc/99/35/34/342993534.db2.gz IHYMOUOJCUVYSO-UHFFFAOYSA-N 0 0 177.203 1.542 50 0 ADAARN Cc1nc(N)cn1-c1ccccc1 4623387 342993538 /nfs/dbraw/zinc/99/35/38/342993538.db2.gz FUNJHJUPYYGZJX-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN CCCCC(=O)NCc1ccncc1 4661190 342993578 /nfs/dbraw/zinc/99/35/78/342993578.db2.gz KMTFRDSFUFBCIQ-UHFFFAOYSA-N 0 0 192.262 1.888 50 0 ADAARN Cc1n[nH]c(C)c1N=O 4644856 342993636 /nfs/dbraw/zinc/99/36/36/342993636.db2.gz YATNSGHJIRFYKI-UHFFFAOYSA-N 0 0 125.131 1.424 50 0 ADAARN Cc1cc(-n2nc(C)c(C)c2C)[nH]n1 4629561 342993642 /nfs/dbraw/zinc/99/36/42/342993642.db2.gz QZPQMNYNKHACCM-UHFFFAOYSA-N 0 0 190.250 1.829 50 0 ADAARN Cc1ccc2c(c1)NC(=O)[C@@H](C)O2 4670166 342993664 /nfs/dbraw/zinc/99/36/64/342993664.db2.gz AUNQUXZPFSCXMN-SSDOTTSWSA-N 0 0 177.203 1.714 50 0 in-vitro ADAARN Cc1nc2cc3nccnc3cc2n1C 4623443 342993682 /nfs/dbraw/zinc/99/36/82/342993682.db2.gz UZHOWOCLAZAVAU-UHFFFAOYSA-N 0 0 198.229 1.825 50 0 ADAARN Cc1ccc(C(=O)N(C)C)cc1 4692661 342994148 /nfs/dbraw/zinc/99/41/48/342994148.db2.gz ULKWBVNMJZUEBD-UHFFFAOYSA-N 0 0 163.220 1.697 50 0 ADAARN Cc1cc(C(F)(F)F)n[nH]1 4693290 342994191 /nfs/dbraw/zinc/99/41/91/342994191.db2.gz DLCHCAYDSKIFIN-UHFFFAOYSA-N 0 0 150.103 1.737 50 0 in-vitro ADAARN CC[C@H]1CCC[C@@H](O)C1 4692333 342994243 /nfs/dbraw/zinc/99/42/43/342994243.db2.gz UNIOXDKEUNVBAC-JGVFFNPUSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN Cc1ccc2c(c1)OCC(=O)N2 4698051 342994275 /nfs/dbraw/zinc/99/42/75/342994275.db2.gz XFJYLKINYUFREU-UHFFFAOYSA-N 0 0 163.176 1.326 50 0 in-vitro ADAARN CC[C@H](C)CNC(=S)NC1CC1 4741420 342994366 /nfs/dbraw/zinc/99/43/66/342994366.db2.gz PYQYIYHHSVUAHI-ZETCQYMHSA-N 0 0 186.324 1.659 50 0 ADAARN Cc1nnc2n1CCCCC2 4728721 342994476 /nfs/dbraw/zinc/99/44/76/342994476.db2.gz RHRPZLVMVUMFPD-UHFFFAOYSA-N 0 0 151.213 1.313 50 0 ADAARN Cc1ccc([C@H](C)O)cn1 4716443 342994511 /nfs/dbraw/zinc/99/45/11/342994511.db2.gz LYMOQGXOROSRPJ-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN Cc1cc(C)cc(C(=O)NCCO)c1 4724992 342994531 /nfs/dbraw/zinc/99/45/31/342994531.db2.gz UQIBBMFABWIPSQ-UHFFFAOYSA-N 0 0 193.246 1.026 50 0 ADAARN Cc1c(C)n(N)c2ncccc12 4709303 342994553 /nfs/dbraw/zinc/99/45/53/342994553.db2.gz KFNUVMFFRGAWNM-UHFFFAOYSA-N 0 0 161.208 1.367 50 0 ADAARN Cc1ccc(N(C)C)nc1 4716449 342994564 /nfs/dbraw/zinc/99/45/64/342994564.db2.gz UAISVLUETKZZST-UHFFFAOYSA-N 0 0 136.198 1.456 50 0 in-vitro ADAARN CCC(=O)NCCc1ccc(F)cc1 4722538 342994621 /nfs/dbraw/zinc/99/46/21/342994621.db2.gz KOXWYCANIBCHTD-UHFFFAOYSA-N 0 0 195.237 1.894 50 0 ADAARN CC[C@]1(C)OC(=O)N(C2CC2)[C@@]1(C)O 4727304 342994624 /nfs/dbraw/zinc/99/46/24/342994624.db2.gz GUDDFWZYLSWDOY-UWVGGRQHSA-N 0 0 199.250 1.478 50 0 ADAARN CC[C@]1(C)OC(=O)N(C2CC2)[C@]1(C)O 4727302 342994703 /nfs/dbraw/zinc/99/47/03/342994703.db2.gz GUDDFWZYLSWDOY-VHSXEESVSA-N 0 0 199.250 1.478 50 0 ADAARN CC[C@@]1(C)OC(=O)N(C2CC2)[C@@]1(C)O 4727303 342994735 /nfs/dbraw/zinc/99/47/35/342994735.db2.gz GUDDFWZYLSWDOY-ZJUUUORDSA-N 0 0 199.250 1.478 50 0 ADAARN Cc1nc2ncnn2c(C)c1Cl 4717273 342994758 /nfs/dbraw/zinc/99/47/58/342994758.db2.gz ISHXXDBAMWNVGF-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 ADAARN CC1N(O)[C@H]2CCCCC[C@@H]2N1O 4765545 342994807 /nfs/dbraw/zinc/99/48/07/342994807.db2.gz QOUUPMQRFFKJRI-IUCAKERBSA-N 0 0 186.255 1.430 50 0 ADAARN CC1=NC(=O)NC(C)(C)C1 4759540 342994859 /nfs/dbraw/zinc/99/48/59/342994859.db2.gz GUVOEDHJAAMGBB-UHFFFAOYSA-N 0 0 140.186 1.339 50 0 ADAARN CN(CCO)C(=O)Nc1ccccc1 4761212 342994916 /nfs/dbraw/zinc/99/49/16/342994916.db2.gz RTHANHWVYMZYHL-UHFFFAOYSA-N 0 0 194.234 1.143 50 0 ADAARN C[C@H]1C[C@@H](O)CC[C@H]1C 4743567 342995024 /nfs/dbraw/zinc/99/50/24/342995024.db2.gz ZBAXJUPCYVIBSP-CSMHCCOUSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN Cc1cc(Cl)n2cnnc2n1 4745055 342995039 /nfs/dbraw/zinc/99/50/39/342995039.db2.gz WCBMDCXTJFGRKG-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 ADAARN Cc1ccc2c(c1)NC(=O)C2=O 4782841 342995312 /nfs/dbraw/zinc/99/53/12/342995312.db2.gz VFJUMJDSHGVFAH-UHFFFAOYSA-N 0 0 161.160 1.130 50 0 in-vitro ADAARN C1CN2CCC1c1nnsc12 4771296 342995327 /nfs/dbraw/zinc/99/53/27/342995327.db2.gz OSIMOECBCUNIBN-UHFFFAOYSA-N 0 0 167.237 1.236 50 0 ADAARN Cc1nc(-c2ccccc2O)n(C)n1 4786453 342995353 /nfs/dbraw/zinc/99/53/53/342995353.db2.gz FRCXMIOQFPFWKQ-UHFFFAOYSA-N 0 0 189.218 1.496 50 0 ADAARN Cc1cc2c(cc1NC(N)=O)OCO2 4779446 342995446 /nfs/dbraw/zinc/99/54/46/342995446.db2.gz HNHRNCSLPYPLOA-UHFFFAOYSA-N 0 0 194.190 1.214 50 0 ADAARN CC[C@@H]1CS1 4801760 342995681 /nfs/dbraw/zinc/99/56/81/342995681.db2.gz ZXKFFOMHVCMTEV-SCSAIBSYSA-N 0 0 88.175 1.512 50 0 ADAARN Cc1cc(=O)c2c(o1)CCCC2 4800914 342995784 /nfs/dbraw/zinc/99/57/84/342995784.db2.gz YZYTUKCUCAZYHF-UHFFFAOYSA-N 0 0 164.204 1.827 50 0 ADAARN CC1(C)CCC[C@@H](O)C1 4787909 342995805 /nfs/dbraw/zinc/99/58/05/342995805.db2.gz DQBDGNSFXSCBJX-SSDOTTSWSA-N 0 0 128.215 1.948 50 0 ADAARN CC[C@H]1CS1 4801761 342995878 /nfs/dbraw/zinc/99/58/78/342995878.db2.gz ZXKFFOMHVCMTEV-BYPYZUCNSA-N 0 0 88.175 1.512 50 0 ADAARN Cc1ccc(N)c2nsnc12 4833945 342996096 /nfs/dbraw/zinc/99/60/96/342996096.db2.gz YLCVTXJYRMLFJW-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN CCc1ccc([C@H]([NH3+])C(=O)[O-])s1 4812235 342996100 /nfs/dbraw/zinc/99/61/00/342996100.db2.gz FHEOHIHHPWPNBU-ZETCQYMHSA-N 0 0 185.248 1.395 50 0 ADAARN C[C@]12CC[C@H](O)C=C1CCC[C@@H]2O 4825955 342996114 /nfs/dbraw/zinc/99/61/14/342996114.db2.gz GEMVWTFQNXYPRO-DCAQKATOSA-N 0 0 182.263 1.619 50 0 ADAARN C[C@]12CC[C@@H](O)C=C1CCC[C@@H]2O 4825959 342996180 /nfs/dbraw/zinc/99/61/80/342996180.db2.gz GEMVWTFQNXYPRO-VWYCJHECSA-N 0 0 182.263 1.619 50 0 ADAARN Cc1cc2c(C)cc(=O)[nH]c2cc1N 4812408 342996196 /nfs/dbraw/zinc/99/61/96/342996196.db2.gz ABQYXNJQAUIVJZ-UHFFFAOYSA-N 0 0 188.230 1.727 50 0 in-vitro ADAARN CC1=NN(C)C(=O)[C@H]1c1ccccc1 4829735 342996297 /nfs/dbraw/zinc/99/62/97/342996297.db2.gz WDCBCJPRNOKEIL-SNVBAGLBSA-N 0 0 188.230 1.618 50 0 ADAARN Cc1nccn2c(C)ccc12 4860161 342996492 /nfs/dbraw/zinc/99/64/92/342996492.db2.gz TYRVVHGRQAPGLR-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 ADAARN C[C@H](Cc1ccccc1)NC(N)=S 4932772 342996859 /nfs/dbraw/zinc/99/68/59/342996859.db2.gz VPPYIQDUSLZZII-MRVPVSSYSA-N 0 0 194.303 1.451 50 0 ADAARN CC(C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 4958426 342996934 /nfs/dbraw/zinc/99/69/34/342996934.db2.gz RYLFWQILVNWPEL-IVZWLZJFSA-N 0 0 172.268 1.554 50 0 ADAARN CCC[C@H]1CCCCNC1=O 4956361 342996964 /nfs/dbraw/zinc/99/69/64/342996964.db2.gz OGDQGLZNYXOFNX-QMMMGPOBSA-N 0 0 155.241 1.703 50 0 ADAARN CC(C)[C@H]1CC[C@](C)(O)[C@H](O)C1 4958427 342997003 /nfs/dbraw/zinc/99/70/03/342997003.db2.gz RYLFWQILVNWPEL-AEJSXWLSSA-N 0 0 172.268 1.554 50 0 ADAARN CCC[C@@H]1CCCCNC1=O 4956359 342997064 /nfs/dbraw/zinc/99/70/64/342997064.db2.gz OGDQGLZNYXOFNX-MRVPVSSYSA-N 0 0 155.241 1.703 50 0 ADAARN CC1=C[C@H](C)C(=O)NC(C)=C1 4973101 342997324 /nfs/dbraw/zinc/99/73/24/342997324.db2.gz YJAFQWJBXHPEBM-ZETCQYMHSA-N 0 0 151.209 1.602 50 0 ADAARN CC1=C[C@H](C)C(=O)N(C)C(C)=C1 4973108 342997411 /nfs/dbraw/zinc/99/74/11/342997411.db2.gz ICBFYUMYWPGHSH-QMMMGPOBSA-N 0 0 165.236 1.945 50 0 ADAARN CCC(CC)n1[nH]c(=O)cc1N 4980290 342997425 /nfs/dbraw/zinc/99/74/25/342997425.db2.gz YMZXVHJZLSIXEF-UHFFFAOYSA-N 0 0 169.228 1.120 50 0 ADAARN C[C@]1(Br)CCOC1=O 4975364 342997435 /nfs/dbraw/zinc/99/74/35/342997435.db2.gz MXEVTHILFFSWOG-YFKPBYRVSA-N 0 0 179.013 1.087 50 0 in-vitro ADAARN Cc1nn(C(C)C)c(C)c1C=O 4992702 342997714 /nfs/dbraw/zinc/99/77/14/342997714.db2.gz IWDDILHDCQLNRB-UHFFFAOYSA-N 0 0 166.224 1.893 50 0 in-vitro ADAARN CCCNC(=O)c1cc(C)no1 5006708 342997798 /nfs/dbraw/zinc/99/77/98/342997798.db2.gz DUFFTYDGUVGUEY-UHFFFAOYSA-N 0 0 168.196 1.123 50 0 ADAARN CC[C@H](Cc1ccccc1)NC(N)=O 5005413 342997807 /nfs/dbraw/zinc/99/78/07/342997807.db2.gz GZHXWVYCJHBMBX-SNVBAGLBSA-N 0 0 192.262 1.676 50 0 ADAARN CC1(C)CC(=O)c2nc(N)sc2C1 5003593 342997867 /nfs/dbraw/zinc/99/78/67/342997867.db2.gz CCLMKXIXHXJRAG-UHFFFAOYSA-N 0 0 196.275 1.880 50 0 in-vitro ADAARN C[C@H]1Cc2cc(C=O)ccc2N1C 4998653 342997887 /nfs/dbraw/zinc/99/78/87/342997887.db2.gz LTKYCKCZJNDDMR-QMMMGPOBSA-N 0 0 175.231 1.880 50 0 ADAARN CCCCOc1ncnc2[nH]cnc12 5009412 342997967 /nfs/dbraw/zinc/99/79/67/342997967.db2.gz QDZUNLMIDBUULS-UHFFFAOYSA-N 0 0 192.222 1.532 50 0 ADAARN CC1=NN[C@H](c2ccco2)C1 4995369 342997990 /nfs/dbraw/zinc/99/79/90/342997990.db2.gz POVUPBQCSNLILG-ZETCQYMHSA-N 0 0 150.181 1.690 50 0 ADAARN CN(C)C(=O)Sc1cccnc1 5011220 342998083 /nfs/dbraw/zinc/99/80/83/342998083.db2.gz LJUACVJOFBXXSG-UHFFFAOYSA-N 0 0 182.248 1.855 50 0 in-vitro ADAARN CCc1cc2c(cc1C=O)OCCO2 5034120 342998303 /nfs/dbraw/zinc/99/83/03/342998303.db2.gz HWCBMUQIDSJHCE-UHFFFAOYSA-N 0 0 192.214 1.833 50 0 ADAARN Cc1ccc(O)c(Cl)n1 5046322 342998422 /nfs/dbraw/zinc/99/84/22/342998422.db2.gz LCVJZBIGDFXRLU-UHFFFAOYSA-N 0 0 143.573 1.749 50 0 ADAARN Cc1cc2[nH]cnc2c(C)c1O 5061115 342998513 /nfs/dbraw/zinc/99/85/13/342998513.db2.gz SJVHEJUZWOOPIJ-UHFFFAOYSA-N 0 0 162.192 1.885 50 0 ADAARN CC1(C)CCC(=O)O1 5082834 342998696 /nfs/dbraw/zinc/99/86/96/342998696.db2.gz NPHAVLULUWJQAS-UHFFFAOYSA-N 0 0 114.144 1.102 50 0 in-vitro ADAARN CN1CN(C)c2ccccc21 5140870 342998980 /nfs/dbraw/zinc/99/89/80/342998980.db2.gz GEPFDEGNEBYCSR-UHFFFAOYSA-N 0 0 148.209 1.530 50 0 ADAARN CC1(C)Cc2cccc(N)c2O1 5138506 342998986 /nfs/dbraw/zinc/99/89/86/342998986.db2.gz LMTIGABGABPAGU-UHFFFAOYSA-N 0 0 163.220 1.982 50 0 ADAARN C[C@H](O)c1ccccc1N 5141567 342999124 /nfs/dbraw/zinc/99/91/24/342999124.db2.gz WBIYLDMSLIXZJK-LURJTMIESA-N 0 0 137.182 1.322 50 0 in-vitro ADAARN CN(C)c1ccccc1CO 5140680 342999150 /nfs/dbraw/zinc/99/91/50/342999150.db2.gz OOKMNUXTRORHIA-UHFFFAOYSA-N 0 0 151.209 1.245 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(N(C)C)cc1 5140552 342999205 /nfs/dbraw/zinc/99/92/05/342999205.db2.gz SWIMPUZQSVMCCL-UHFFFAOYSA-N 0 0 192.262 1.454 50 0 ADAARN Cc1cc(C)c(N)c(O)c1 5159861 342999208 /nfs/dbraw/zinc/99/92/08/342999208.db2.gz GQKCXAPXDGFMKF-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 ADAARN CC(C)[C@@]([NH3+])(C(=O)[O-])c1ccccc1 5189426 342999363 /nfs/dbraw/zinc/99/93/63/342999363.db2.gz XAWIYXBFKANEFM-NSHDSACASA-N 0 0 193.246 1.581 50 0 in-vitro ADAARN Cc1nc2c(c(=S)[nH]1)CCC2 5183727 342999375 /nfs/dbraw/zinc/99/93/75/342999375.db2.gz GXQMNTDEPAOBRK-UHFFFAOYSA-N 0 0 166.249 1.936 50 0 ADAARN Cc1nc(C=O)c(C)o1 5177592 342999399 /nfs/dbraw/zinc/99/93/99/342999399.db2.gz MLYKOGIEABSYKL-UHFFFAOYSA-N 0 0 125.127 1.104 50 0 in-vitro ADAARN CC1(C)CCOCO1 5190894 342999533 /nfs/dbraw/zinc/99/95/33/342999533.db2.gz GDKSTFXHMBGCPG-UHFFFAOYSA-N 0 0 116.160 1.159 50 0 ADAARN CC[C@H]1CCCCN1S(C)(=O)=O 5172255 342999573 /nfs/dbraw/zinc/99/95/73/342999573.db2.gz FCZKESJCNQHZFF-QMMMGPOBSA-N 0 0 191.296 1.211 50 0 ADAARN CNC(=S)NCc1ccccc1 5187316 342999612 /nfs/dbraw/zinc/99/96/12/342999612.db2.gz GDUBTTXVKWIAKV-UHFFFAOYSA-N 0 0 180.276 1.281 50 0 in-vitro ADAARN CCCN(CC)N=O 5223992 342999746 /nfs/dbraw/zinc/99/97/46/342999746.db2.gz SRYOEGQUUQSLBH-UHFFFAOYSA-N 0 0 116.164 1.400 50 0 ADAARN CCCC(=O)N1C[C@@H](C)O[C@H](C)C1 5217931 342999819 /nfs/dbraw/zinc/99/98/19/342999819.db2.gz LCNITFANPAPNTA-RKDXNWHRSA-N 0 0 185.267 1.422 50 0 ADAARN Cc1nnsc1[S@@](=O)C(C)C 5212187 342999884 /nfs/dbraw/zinc/99/98/84/342999884.db2.gz GCMIOKRLQKSUKM-LLVKDONJSA-N 0 0 190.293 1.363 50 0 ADAARN Cc1nnsc1[S@](=O)C(C)C 5212190 342999918 /nfs/dbraw/zinc/99/99/18/342999918.db2.gz GCMIOKRLQKSUKM-NSHDSACASA-N 0 0 190.293 1.363 50 0 ADAARN Cc1cccc(Cl)c1C(N)=O 5218651 342999938 /nfs/dbraw/zinc/99/99/38/342999938.db2.gz ODGRDDQOHGVCHQ-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 in-vitro ADAARN C[C@H]1Oc2ccccc2O[C@]1(C)O 5211536 342999940 /nfs/dbraw/zinc/99/99/40/342999940.db2.gz OQPCRVQKOVDZSD-XCBNKYQSSA-N 0 0 180.203 1.555 50 0 ADAARN CCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 5217934 342999944 /nfs/dbraw/zinc/99/99/44/342999944.db2.gz DEZBVYKDIIJFKN-UWVGGRQHSA-N 0 0 199.294 1.812 50 0 ADAARN C[C@H]1Oc2ccccc2O[C@@]1(C)O 5211542 342999989 /nfs/dbraw/zinc/99/99/89/342999989.db2.gz OQPCRVQKOVDZSD-GMSGAONNSA-N 0 0 180.203 1.555 50 0 ADAARN CNC(=O)N[C@@H]1CCc2ccccc21 5217900 342999991 /nfs/dbraw/zinc/99/99/91/342999991.db2.gz YYPMQHGCNDHBLF-SNVBAGLBSA-N 0 0 190.246 1.603 50 0 ADAARN C[C@H]1CC[C@H](C)O1 5225611 343000135 /nfs/dbraw/zinc/00/01/35/343000135.db2.gz OXMIDRBAFOEOQT-WDSKDSINSA-N 0 0 100.161 1.574 50 0 in-vitro ADAARN CCCCN(C)N=O 5260476 343000321 /nfs/dbraw/zinc/00/03/21/343000321.db2.gz PKTSCJXWLVREKX-UHFFFAOYSA-N 0 0 116.164 1.400 50 0 in-vitro ADAARN C[S@](=O)C(C)(C)C 5227337 343000345 /nfs/dbraw/zinc/00/03/45/343000345.db2.gz YPRPSRLQZMDWFO-SSDOTTSWSA-N 0 0 120.217 1.163 50 0 ADAARN CCCCOc1cnns1 5246304 343000347 /nfs/dbraw/zinc/00/03/47/343000347.db2.gz GSZOLMYHOINFCS-UHFFFAOYSA-N 0 0 158.226 1.717 50 0 ADAARN C[C@H](O)c1ccc2c(c1)OCCO2 5275307 343000374 /nfs/dbraw/zinc/00/03/74/343000374.db2.gz QSYTYSANYGEBEZ-ZETCQYMHSA-N 0 0 180.203 1.511 50 0 in-vitro ADAARN CCCC(=O)NC1CCCC1 5307951 343000544 /nfs/dbraw/zinc/00/05/44/343000544.db2.gz PUTIMADINBSPJP-UHFFFAOYSA-N 0 0 155.241 1.845 50 0 ADAARN CCC(=O)Nc1cccnc1 5307420 343000571 /nfs/dbraw/zinc/00/05/71/343000571.db2.gz QQASUXQGFWJISL-UHFFFAOYSA-N 0 0 150.181 1.430 50 0 ADAARN Cc1nc([C@H](O)C(F)(F)F)c[nH]1 5285760 343000581 /nfs/dbraw/zinc/00/05/81/343000581.db2.gz OCWKXTRYORMEFV-YFKPBYRVSA-N 0 0 180.129 1.314 50 0 ADAARN CC1=N/C(=C\c2cccnc2)C(=O)O1 5285270 343000594 /nfs/dbraw/zinc/00/05/94/343000594.db2.gz MONMGLBZOWLFBG-UITAMQMPSA-N 0 0 188.186 1.398 50 0 ADAARN Cc1ccc(C(=O)c2ncc[nH]2)cc1 5285897 343000604 /nfs/dbraw/zinc/00/06/04/343000604.db2.gz MWFUQWJSIBEMPW-UHFFFAOYSA-N 0 0 186.214 1.949 50 0 in-vitro ADAARN CC1=NNC(=O)Cc2ccccc21 5306547 343000608 /nfs/dbraw/zinc/00/06/08/343000608.db2.gz VPPDJMNMEMQRPU-UHFFFAOYSA-N 0 0 174.203 1.083 50 0 ADAARN CCC(=O)NCc1ccccc1OC 5307266 343000621 /nfs/dbraw/zinc/00/06/21/343000621.db2.gz VXIZTZHWSGSSLB-UHFFFAOYSA-N 0 0 193.246 1.721 50 0 ADAARN CCC(=O)Nc1cc(C)ccn1 5307362 343000762 /nfs/dbraw/zinc/00/07/62/343000762.db2.gz IICDORUIHQKRIR-UHFFFAOYSA-N 0 0 164.208 1.739 50 0 ADAARN CCC(=O)Cn1nnc2ccccc21 5307198 343000800 /nfs/dbraw/zinc/00/08/00/343000800.db2.gz ZFWXOUWYTDKKTE-UHFFFAOYSA-N 0 0 189.218 1.410 50 0 ADAARN CCCC[C@@H](CC)C(=O)NCCO 5309608 343000999 /nfs/dbraw/zinc/00/09/99/343000999.db2.gz HZJWACVUMVCFOB-SECBINFHSA-N 0 0 187.283 1.311 50 0 ADAARN Cc1ccnc2[nH]ccc12 5331152 343001017 /nfs/dbraw/zinc/00/10/17/343001017.db2.gz KEBIZMQVCXHCGN-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cccc(NC(=O)C(C)C)n1 5331069 343001027 /nfs/dbraw/zinc/00/10/27/343001027.db2.gz PZLGQXJSFNWJAD-UHFFFAOYSA-N 0 0 178.235 1.985 50 0 ADAARN CC1(C)Oc2cccnc2NC1=O 5314983 343001039 /nfs/dbraw/zinc/00/10/39/343001039.db2.gz DMLNXUUGRSBBBR-UHFFFAOYSA-N 0 0 178.191 1.191 50 0 in-vitro ADAARN CN(C)c1cccc(N(C)C)c1 5318224 343001051 /nfs/dbraw/zinc/00/10/51/343001051.db2.gz LFZLVJBOEONQHV-UHFFFAOYSA-N 0 0 164.252 1.819 50 0 ADAARN Cc1cc(C)c(N)c(N)c1 5330544 343001079 /nfs/dbraw/zinc/00/10/79/343001079.db2.gz DMEPVFSJYHJGCD-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN CCCC[C@H](CC)C(=O)NCCO 5309951 343001161 /nfs/dbraw/zinc/00/11/61/343001161.db2.gz HZJWACVUMVCFOB-VIFPVBQESA-N 0 0 187.283 1.311 50 0 ADAARN Cc1[nH]c2ncnc(N)c2c1C 5330490 343001165 /nfs/dbraw/zinc/00/11/65/343001165.db2.gz PXHWVPTTWWSNJU-UHFFFAOYSA-N 0 0 162.196 1.157 50 0 in-vitro ADAARN Cc1ccc(C)c(N)c1N 5330672 343001176 /nfs/dbraw/zinc/00/11/76/343001176.db2.gz RZBWGEXTRWUGBV-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN C[C@H](O)c1ccccn1 5319867 343001192 /nfs/dbraw/zinc/00/11/92/343001192.db2.gz PPHIIIRFJKDTLG-LURJTMIESA-N 0 0 123.155 1.135 50 0 in-vitro ADAARN CC(C)c1ccc(N)cc1N 5314853 343001226 /nfs/dbraw/zinc/00/12/26/343001226.db2.gz IPDXWXPSCKSIII-UHFFFAOYSA-N 0 0 150.225 1.974 50 0 ADAARN CN1CCn2c1nc1ccccc12 5334696 343001231 /nfs/dbraw/zinc/00/12/31/343001231.db2.gz DELZHEHSMXKZPD-UHFFFAOYSA-N 0 0 173.219 1.486 50 0 ADAARN CN(C)c1cccc(C=O)c1 5318221 343001247 /nfs/dbraw/zinc/00/12/47/343001247.db2.gz WUJQTKBVPNTQLU-UHFFFAOYSA-N 0 0 149.193 1.565 50 0 ADAARN Cc1cc(CO)cc(C)n1 5330589 343001270 /nfs/dbraw/zinc/00/12/70/343001270.db2.gz DLDGHMPQNVTNRC-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 in-vitro ADAARN Cn1c(=O)sc2cc(N)ccc21 5331186 343001277 /nfs/dbraw/zinc/00/12/77/343001277.db2.gz STDGBEKVJJKVNB-UHFFFAOYSA-N 0 0 180.232 1.182 50 0 ADAARN CN(C(N)=S)c1ccccc1 5318405 343001323 /nfs/dbraw/zinc/00/13/23/343001323.db2.gz MCWZNJNWGQPUGL-UHFFFAOYSA-N 0 0 166.249 1.987 50 0 in-vitro ADAARN Cc1ccnc(NC(=O)C(C)C)c1 5331132 343001382 /nfs/dbraw/zinc/00/13/82/343001382.db2.gz YYRVIAARDBDKNY-UHFFFAOYSA-N 0 0 178.235 1.985 50 0 ADAARN C[C@]1(CO)COc2ccccc2O1 5370271 343001524 /nfs/dbraw/zinc/00/15/24/343001524.db2.gz AUTFPLSMEDVRPW-JTQLQIEISA-N 0 0 180.203 1.209 50 0 ADAARN Cc1cc(=O)c(Cl)c(C)[nH]1 5350111 343001599 /nfs/dbraw/zinc/00/15/99/343001599.db2.gz UQBTVFMBVKTWNY-UHFFFAOYSA-N 0 0 157.600 1.645 50 0 ADAARN CCn1nc2ccccc2n1 5341916 343001684 /nfs/dbraw/zinc/00/16/84/343001684.db2.gz SLABSMWKISCOCW-UHFFFAOYSA-N 0 0 147.181 1.451 50 0 ADAARN Cc1cc(N)cc(C)c1O 5419587 343002161 /nfs/dbraw/zinc/00/21/61/343002161.db2.gz OMVFXCQLSCPJNR-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 in-vitro ADAARN CCCC1=NCCS1 5417587 343002343 /nfs/dbraw/zinc/00/23/43/343002343.db2.gz FOHLKSYCRUXPJC-UHFFFAOYSA-N 0 0 129.228 1.932 50 0 ADAARN Cc1ncc2c(c1O)COC2 5419368 343002368 /nfs/dbraw/zinc/00/23/68/343002368.db2.gz GFEZPGADIMGWOH-UHFFFAOYSA-N 0 0 151.165 1.126 50 0 in-vitro ADAARN CCCNC(=O)c1ccc(F)cc1 5430942 343002471 /nfs/dbraw/zinc/00/24/71/343002471.db2.gz JKUGHIBZJGKKTQ-UHFFFAOYSA-N 0 0 181.210 1.966 50 0 in-vitro ADAARN CCCNC(=O)c1cccc(OC)c1 5430969 343002481 /nfs/dbraw/zinc/00/24/81/343002481.db2.gz XOKXCBFLSDEEIB-UHFFFAOYSA-N 0 0 193.246 1.835 50 0 ADAARN Cc1c[nH]c(C)n1 5425079 343002505 /nfs/dbraw/zinc/00/25/05/343002505.db2.gz LLPKQRMDOFYSGZ-UHFFFAOYSA-N 0 0 96.133 1.027 50 0 in-vitro ADAARN CN(C)c1ccc(N)cc1Cl 5424519 343002528 /nfs/dbraw/zinc/00/25/28/343002528.db2.gz AMQHNJUMJKWREE-UHFFFAOYSA-N 0 0 170.643 1.988 50 0 ADAARN Cc1cc(N)cc(C)c1N 5425016 343002553 /nfs/dbraw/zinc/00/25/53/343002553.db2.gz MJAVQHPPPBDYAN-UHFFFAOYSA-N 0 0 136.198 1.468 50 0 in-vitro ADAARN CC1=CC[C@H](CO)CC1 5427105 343002572 /nfs/dbraw/zinc/00/25/72/343002572.db2.gz TXBCFLDVMGKXEO-QMMMGPOBSA-N 0 0 126.199 1.725 50 0 in-vitro ADAARN Cc1ccc2ccc(=O)[nH]c2c1 5425047 343002575 /nfs/dbraw/zinc/00/25/75/343002575.db2.gz QLVPBCMPYVAWEW-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 ADAARN CC(C)N1CC(C)(C)NC1=S 5442055 343002611 /nfs/dbraw/zinc/00/26/11/343002611.db2.gz BYHBWAODCZSHPZ-UHFFFAOYSA-N 0 0 172.297 1.364 50 0 ADAARN Cc1cc2nn[nH]c2cc1C 5425028 343002690 /nfs/dbraw/zinc/00/26/90/343002690.db2.gz MVPKIPGHRNIOPT-UHFFFAOYSA-N 0 0 147.181 1.575 50 0 in-vitro ADAARN Cc1cc(-c2ccccc2)n[nH]c1=O 5425020 343002708 /nfs/dbraw/zinc/00/27/08/343002708.db2.gz HNZITGUYCFHIMD-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 ADAARN CCC(=O)Nc1cc(C)on1 5428039 343002733 /nfs/dbraw/zinc/00/27/33/343002733.db2.gz VRJWVNPGPFJWQQ-UHFFFAOYSA-N 0 0 154.169 1.332 50 0 ADAARN Cc1csc(N)n1 5438431 343002738 /nfs/dbraw/zinc/00/27/38/343002738.db2.gz OUQMXTJYCAJLGO-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN CC(C)N1CCCC1=O 5442057 343002748 /nfs/dbraw/zinc/00/27/48/343002748.db2.gz GHELJWBGTIKZQW-UHFFFAOYSA-N 0 0 127.187 1.017 50 0 in-vitro ADAARN CCCC(=O)NC(C)C 5456369 343003043 /nfs/dbraw/zinc/00/30/43/343003043.db2.gz KKWNADDVIBLENW-UHFFFAOYSA-N 0 0 129.203 1.311 50 0 in-vitro ADAARN CC1CCOCC1 5458166 343002981 /nfs/dbraw/zinc/00/29/81/343002981.db2.gz OVRKATYHWPCGPZ-UHFFFAOYSA-N 0 0 100.161 1.433 50 0 in-vitro ADAARN CC1(C)SC[C@@H](CO)S1 5455216 343003088 /nfs/dbraw/zinc/00/30/88/343003088.db2.gz MPNNLCONPWKVOX-RXMQYKEDSA-N 0 0 164.295 1.563 50 0 ADAARN CC(C)c1ccc(O)c(=O)c(O)c1 5447539 343003093 /nfs/dbraw/zinc/00/30/93/343003093.db2.gz HVGNSPLLPQWYGC-UHFFFAOYSA-N 0 0 180.203 1.581 50 0 in-vitro ADAARN CCc1noc2c1C(=O)CCC2 5470424 343003358 /nfs/dbraw/zinc/00/33/58/343003358.db2.gz FRISOZOAKBNWHZ-UHFFFAOYSA-N 0 0 165.192 1.756 50 0 ADAARN CC(C)c1ccc(N)c(N)c1 5481960 343003437 /nfs/dbraw/zinc/00/34/37/343003437.db2.gz BGXBPVBZNZKDHH-UHFFFAOYSA-N 0 0 150.225 1.974 50 0 in-vitro ADAARN CC[C@H](C)OC(=O)CC(C)=O 5925004 343009876 /nfs/dbraw/zinc/00/98/76/343009876.db2.gz QSTNBMLCULGCQE-ZETCQYMHSA-N 0 0 158.197 1.307 50 0 in-vitro ADAARN CNC(=O)COc1cccc(Cl)c1 5510419 343004056 /nfs/dbraw/zinc/00/40/56/343004056.db2.gz UPKHMLHHNSPSCT-UHFFFAOYSA-N 0 0 199.637 1.465 50 0 ADAARN CCC1=NCCCS1 5523291 343004069 /nfs/dbraw/zinc/00/40/69/343004069.db2.gz VOXJJNWLJIQOIG-UHFFFAOYSA-N 0 0 129.228 1.932 50 0 ADAARN CNC(=O)c1c(OC)cccc1OC 5510456 343004192 /nfs/dbraw/zinc/00/41/92/343004192.db2.gz MHEJRFLROTWAKE-UHFFFAOYSA-N 0 0 195.218 1.063 50 0 ADAARN c1ccc2c(c1)nnn2[C@H]1CCCO1 5521182 343004201 /nfs/dbraw/zinc/00/42/01/343004201.db2.gz QCKUGZRXHMHECE-SNVBAGLBSA-N 0 0 189.218 1.740 50 0 ADAARN CCC1(CC)C(=O)NC(=S)N=C1N 5523247 343004287 /nfs/dbraw/zinc/00/42/87/343004287.db2.gz VTXPKDKVHGDSPY-UHFFFAOYSA-N 0 0 199.279 1.405 50 0 ADAARN CN(C)C(=O)c1cccs1 5508941 343004217 /nfs/dbraw/zinc/00/42/17/343004217.db2.gz CDXVCHCOBYAVHR-UHFFFAOYSA-N 0 0 155.222 1.450 50 0 ADAARN CNC(=O)[C@H](C)Oc1ccccc1 5515499 343004266 /nfs/dbraw/zinc/00/42/66/343004266.db2.gz XOXFZAQTRLLIST-QMMMGPOBSA-N 0 0 179.219 1.200 50 0 ADAARN CCC1OCC(C)(C)CO1 5509323 343004281 /nfs/dbraw/zinc/00/42/81/343004281.db2.gz QSHOOPIYPOINNH-UHFFFAOYSA-N 0 0 144.214 1.796 50 0 ADAARN Cc1cc(NC(=O)C(C)C)no1 5537805 343004509 /nfs/dbraw/zinc/00/45/09/343004509.db2.gz ZQJXLOKAFYQPDA-UHFFFAOYSA-N 0 0 168.196 1.578 50 0 ADAARN CCC1(CC)CNC(=O)O1 5541481 343004592 /nfs/dbraw/zinc/00/45/92/343004592.db2.gz WKESKZXXTJESEK-UHFFFAOYSA-N 0 0 143.186 1.285 50 0 in-vitro ADAARN CNC(=O)[C@@H](C)Oc1ccccc1 5531779 343004688 /nfs/dbraw/zinc/00/46/88/343004688.db2.gz XOXFZAQTRLLIST-MRVPVSSYSA-N 0 0 179.219 1.200 50 0 ADAARN C[C@H]1CCCCN1C(=O)[C@H]1CCCO1 5529155 343004748 /nfs/dbraw/zinc/00/47/48/343004748.db2.gz QHJZZCOBKALCFD-VHSXEESVSA-N 0 0 197.278 1.566 50 0 ADAARN Cc1ccc(CNS(C)(=O)=O)cc1 5543900 343004759 /nfs/dbraw/zinc/00/47/59/343004759.db2.gz SHVDFMIJUDOASZ-UHFFFAOYSA-N 0 0 199.275 1.044 50 0 ADAARN CC[C@H](C)C(=O)NCc1ccncc1 5569103 343005035 /nfs/dbraw/zinc/00/50/35/343005035.db2.gz GJDVUKJFQGSAHV-VIFPVBQESA-N 0 0 192.262 1.744 50 0 ADAARN CC[C@@](C)(NC(N)=O)c1ccccc1 5599440 343005376 /nfs/dbraw/zinc/00/53/76/343005376.db2.gz WIOMIBPWCKUIJS-LLVKDONJSA-N 0 0 192.262 1.980 50 0 ADAARN Cc1ccc2ncnc(N)c2c1 5589376 343005484 /nfs/dbraw/zinc/00/54/84/343005484.db2.gz QLGGAJVPIQZKIJ-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN CC[C@](O)(CC(N)=O)c1ccccc1 5651555 343005710 /nfs/dbraw/zinc/00/57/10/343005710.db2.gz MOHYRCCDARWQRM-NSHDSACASA-N 0 0 193.246 1.160 50 0 ADAARN Cc1ccc2n[nH]cc2c1 5612486 343005713 /nfs/dbraw/zinc/00/57/13/343005713.db2.gz DCUNRLLJHAWKRZ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 ADAARN CCc1n[nH]cc1C 5634178 343005833 /nfs/dbraw/zinc/00/58/33/343005833.db2.gz YYDZHYMVZQJYLK-UHFFFAOYSA-N 0 0 110.160 1.281 50 0 in-vitro ADAARN C[C@H](Oc1ccccc1)C(=O)N(C)C 5671378 343006137 /nfs/dbraw/zinc/00/61/37/343006137.db2.gz CLUSSYOEWYUPKZ-VIFPVBQESA-N 0 0 193.246 1.542 50 0 ADAARN CC[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 5665015 343006152 /nfs/dbraw/zinc/00/61/52/343006152.db2.gz BNPRJXOZCZKGAH-IVZWLZJFSA-N 0 0 199.294 1.668 50 0 ADAARN CC1=CC=CN2CCC(=O)N=C12 5665373 343006193 /nfs/dbraw/zinc/00/61/93/343006193.db2.gz HPVULYKIYNGGJG-UHFFFAOYSA-N 0 0 162.192 1.091 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc2c(c1)OCO2 5668136 343006258 /nfs/dbraw/zinc/00/62/58/343006258.db2.gz BXOOBBWIKDZSCD-UHFFFAOYSA-N 0 0 193.202 1.117 50 0 ADAARN CNC(=O)Cc1cccs1 5668860 343006319 /nfs/dbraw/zinc/00/63/19/343006319.db2.gz WMVALJNSMRFING-UHFFFAOYSA-N 0 0 155.222 1.037 50 0 ADAARN CCc1ccccc1NC(=O)C(C)=O 5667783 343006355 /nfs/dbraw/zinc/00/63/55/343006355.db2.gz UTCIYHULDFFGQR-UHFFFAOYSA-N 0 0 191.230 1.777 50 0 ADAARN CC[C@H](C)Nc1ccc2nncn2n1 5719109 343006665 /nfs/dbraw/zinc/00/66/65/343006665.db2.gz UWSHETPPYOOHEI-ZETCQYMHSA-N 0 0 191.238 1.335 50 0 ADAARN CN(C)C(=S)Nc1ccccc1 5688688 343006679 /nfs/dbraw/zinc/00/66/79/343006679.db2.gz JUSFFZFOIIGLRP-UHFFFAOYSA-N 0 0 180.276 1.945 50 0 in-vitro ADAARN CCCNC(=O)c1ccccc1OC 5713902 343006682 /nfs/dbraw/zinc/00/66/82/343006682.db2.gz DQBXKRNGBFVBLY-UHFFFAOYSA-N 0 0 193.246 1.835 50 0 ADAARN Cc1cc(=O)oc2n[nH]c(C)c12 5687162 343006684 /nfs/dbraw/zinc/00/66/84/343006684.db2.gz UDBAEUZEHHETME-UHFFFAOYSA-N 0 0 164.164 1.133 50 0 in-vitro ADAARN C[C@@]1(O)C=CCCC1 5736223 343007144 /nfs/dbraw/zinc/00/71/44/343007144.db2.gz LVUQVFWOWNKFRL-SSDOTTSWSA-N 0 0 112.172 1.478 50 0 in-vitro ADAARN C[C@@]1(O)CC=CCC1 5736221 343007154 /nfs/dbraw/zinc/00/71/54/343007154.db2.gz TYTCCHDSBUCLPV-SSDOTTSWSA-N 0 0 112.172 1.478 50 0 ADAARN CNC(=S)Nc1ccccc1C 5740621 343007171 /nfs/dbraw/zinc/00/71/71/343007171.db2.gz QAHPQPNUAZUXFL-UHFFFAOYSA-N 0 0 180.276 1.911 50 0 ADAARN C[C@H](O)[C@H]1C=CCCC1 5735377 343007218 /nfs/dbraw/zinc/00/72/18/343007218.db2.gz FRVOBIGHGFLOGN-YUMQZZPRSA-N 0 0 126.199 1.724 50 0 ADAARN C[C@H](O)[C@@H]1C=CCCC1 5735416 343007282 /nfs/dbraw/zinc/00/72/82/343007282.db2.gz FRVOBIGHGFLOGN-JGVFFNPUSA-N 0 0 126.199 1.724 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)cc1 5745426 343007614 /nfs/dbraw/zinc/00/76/14/343007614.db2.gz BRCUSPLHYFOGLC-UHFFFAOYSA-N 0 0 175.231 1.887 50 0 ADAARN Cc1cccc(Cl)c1NN 5748166 343007701 /nfs/dbraw/zinc/00/77/01/343007701.db2.gz ZPGVNHBXCQUDKE-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN C[C@H](NC(N)=S)c1ccccc1 5763352 343007833 /nfs/dbraw/zinc/00/78/33/343007833.db2.gz XTFIWYQHNZIYCQ-ZETCQYMHSA-N 0 0 180.276 1.581 50 0 in-vitro ADAARN Cc1ncsc1CCCO 5765024 343007870 /nfs/dbraw/zinc/00/78/70/343007870.db2.gz RCYGJEJBLJTNJE-UHFFFAOYSA-N 0 0 157.238 1.376 50 0 ADAARN Cc1ncoc1C 5765023 343007897 /nfs/dbraw/zinc/00/78/97/343007897.db2.gz YVORRVFKHZLJGZ-UHFFFAOYSA-N 0 0 97.117 1.291 50 0 endogenous,in-man ADAARN C[C@]1(O)C=CCCC1 5764278 343007907 /nfs/dbraw/zinc/00/79/07/343007907.db2.gz LVUQVFWOWNKFRL-ZETCQYMHSA-N 0 0 112.172 1.478 50 0 in-vitro ADAARN CC1(C(N)=O)CCCCC1 5762245 343007931 /nfs/dbraw/zinc/00/79/31/343007931.db2.gz GDLOOQFSFHLRKT-UHFFFAOYSA-N 0 0 141.214 1.442 50 0 in-vitro ADAARN CC1=C[C@@H](C)C(=O)NC(C)=C1 5763471 343007955 /nfs/dbraw/zinc/00/79/55/343007955.db2.gz YJAFQWJBXHPEBM-SSDOTTSWSA-N 0 0 151.209 1.602 50 0 ADAARN Cc1cc(Cl)nc(N(C)C)n1 5765220 343008000 /nfs/dbraw/zinc/00/80/00/343008000.db2.gz JDYDIHVYOFAERC-UHFFFAOYSA-N 0 0 171.631 1.504 50 0 in-vitro ADAARN Cc1nccc2[nH]c(=O)ccc12 5765028 343008036 /nfs/dbraw/zinc/00/80/36/343008036.db2.gz OCCZJXAHSUCJSA-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-man ADAARN CC1(C)CC(C(=O)[O-])CC(C)(C)[NH2+]1 5762120 343008041 /nfs/dbraw/zinc/00/80/41/343008041.db2.gz QKXWNEXHGMFIGB-UHFFFAOYSA-N 0 0 185.267 1.628 50 0 in-vitro ADAARN Cc1cccc(C(N)=S)n1 5782692 343008262 /nfs/dbraw/zinc/00/82/62/343008262.db2.gz USBNVICEAWQVGN-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 in-vitro ADAARN Cc1cnc(C)o1 5783272 343008305 /nfs/dbraw/zinc/00/83/05/343008305.db2.gz NSAUQTCATRWAJC-UHFFFAOYSA-N 0 0 97.117 1.291 50 0 endogenous,in-man ADAARN CC1=NN[C@@H](c2ccco2)C1 5767777 343008395 /nfs/dbraw/zinc/00/83/95/343008395.db2.gz POVUPBQCSNLILG-SSDOTTSWSA-N 0 0 150.181 1.690 50 0 ADAARN Cc1ccc(NC(N)=S)cc1 5781285 343008403 /nfs/dbraw/zinc/00/84/03/343008403.db2.gz VXLFMCZPFIKKDZ-UHFFFAOYSA-N 0 0 166.249 1.651 50 0 in-vitro ADAARN Cc1cnc(C)s1 5783274 343008430 /nfs/dbraw/zinc/00/84/30/343008430.db2.gz WVUHHPQQQLBMOE-UHFFFAOYSA-N 0 0 113.185 1.760 50 0 endogenous,in-man ADAARN CCCCC(=O)COC 5819872 343008626 /nfs/dbraw/zinc/00/86/26/343008626.db2.gz HPVRZSQOEHEUKJ-UHFFFAOYSA-N 0 0 130.187 1.392 50 0 in-vitro ADAARN CNC(=O)Cc1ccc(C)cc1 5794197 343008709 /nfs/dbraw/zinc/00/87/09/343008709.db2.gz XVBDNKODNGFLTH-UHFFFAOYSA-N 0 0 163.220 1.284 50 0 ADAARN CCCNC(=O)COc1ccccc1 5793379 343008711 /nfs/dbraw/zinc/00/87/11/343008711.db2.gz QAOOZFCAPOESOD-UHFFFAOYSA-N 0 0 193.246 1.592 50 0 ADAARN CCCC[C@H]1OC[C@H](C)O1 5822250 343008827 /nfs/dbraw/zinc/00/88/27/343008827.db2.gz WTZJUXYVLRJTMQ-YUMQZZPRSA-N 0 0 144.214 1.938 50 0 endogenous,in-man ADAARN CCCCN(CCCC)C(N)=O 5821175 343008831 /nfs/dbraw/zinc/00/88/31/343008831.db2.gz PCKKNFLLFBDNPA-UHFFFAOYSA-N 0 0 172.272 1.967 50 0 ADAARN CCCCC[C@H](O)CC(=O)OCC 5820846 343008850 /nfs/dbraw/zinc/00/88/50/343008850.db2.gz VGWUJHSTGYCXQQ-VIFPVBQESA-N 0 0 188.267 1.881 50 0 endogenous,in-man ADAARN CCCC[C@H]1OC[C@@H](C)O1 5822251 343008875 /nfs/dbraw/zinc/00/88/75/343008875.db2.gz WTZJUXYVLRJTMQ-SFYZADRCSA-N 0 0 144.214 1.938 50 0 endogenous,in-man ADAARN CCCC[C@@H]1OC[C@@H](C)O1 5821936 343008890 /nfs/dbraw/zinc/00/88/90/343008890.db2.gz WTZJUXYVLRJTMQ-HTQZYQBOSA-N 0 0 144.214 1.938 50 0 endogenous,in-man ADAARN CCCC[C@@H]1OC[C@H](C)O1 5821935 343008922 /nfs/dbraw/zinc/00/89/22/343008922.db2.gz WTZJUXYVLRJTMQ-JGVFFNPUSA-N 0 0 144.214 1.938 50 0 endogenous,in-man ADAARN CCCCC[C@@H](O)CCO 5821005 343008961 /nfs/dbraw/zinc/00/89/61/343008961.db2.gz DCTMXCOHGKSXIZ-MRVPVSSYSA-N 0 0 146.230 1.310 50 0 endogenous,in-man ADAARN CCC(=O)NCc1cccs1 5916258 343009441 /nfs/dbraw/zinc/00/94/41/343009441.db2.gz GKEWNISANMMAMX-UHFFFAOYSA-N 0 0 169.249 1.774 50 0 ADAARN CC1CCN(C(=O)[C@H]2CCCO2)CC1 5915815 343009610 /nfs/dbraw/zinc/00/96/10/343009610.db2.gz DMMYHSUGVYJXSR-SNVBAGLBSA-N 0 0 197.278 1.424 50 0 ADAARN CC[C@H](O)c1ccc2c(c1)OCO2 5923235 343009713 /nfs/dbraw/zinc/00/97/13/343009713.db2.gz PXFYAFDHWSXVLU-QMMMGPOBSA-N 0 0 180.203 1.859 50 0 ADAARN CCc1cc(=O)[nH]c2cc(C)nn12 5908490 343009745 /nfs/dbraw/zinc/00/97/45/343009745.db2.gz DEHCINSGXCGFFK-UHFFFAOYSA-N 0 0 177.207 1.306 50 0 ADAARN Cc1cccc(C[C@@H](C)O)n1 5931307 343009907 /nfs/dbraw/zinc/00/99/07/343009907.db2.gz UXBJKXQFCAWOHW-MRVPVSSYSA-N 0 0 151.209 1.313 50 0 ADAARN CC[C@@H](O)c1ccc2c(c1)OCO2 5932884 343009912 /nfs/dbraw/zinc/00/99/12/343009912.db2.gz PXFYAFDHWSXVLU-MRVPVSSYSA-N 0 0 180.203 1.859 50 0 ADAARN C[C@H](O)CNc1ccccc1 5929449 343009944 /nfs/dbraw/zinc/00/99/44/343009944.db2.gz MWCADZVQNIHFGT-QMMMGPOBSA-N 0 0 151.209 1.479 50 0 ADAARN Cc1ccc(N(C)C)cc1O 5930988 343009975 /nfs/dbraw/zinc/00/99/75/343009975.db2.gz WSDWYMFNPPZSJX-UHFFFAOYSA-N 0 0 151.209 1.767 50 0 ADAARN CC[C@@H]1OC[C@H](C)O1 5923468 343010027 /nfs/dbraw/zinc/01/00/27/343010027.db2.gz CSZCLQLJVFLXLI-NTSWFWBYSA-N 0 0 116.160 1.158 50 0 ADAARN CC[C@@H]1C[C@H]1CO 5923439 343010075 /nfs/dbraw/zinc/01/00/75/343010075.db2.gz BGKKZLRPGJYFIP-RITPCOANSA-N 0 0 100.161 1.025 50 0 ADAARN CC[C@H]1OC[C@H](C)O1 5954545 343010294 /nfs/dbraw/zinc/01/02/94/343010294.db2.gz CSZCLQLJVFLXLI-WDSKDSINSA-N 0 0 116.160 1.158 50 0 ADAARN CC[C@H]1OC[C@@H](C)O1 5954547 343010319 /nfs/dbraw/zinc/01/03/19/343010319.db2.gz CSZCLQLJVFLXLI-RITPCOANSA-N 0 0 116.160 1.158 50 0 ADAARN CCc1cccc(OC)c1O 5956665 343010332 /nfs/dbraw/zinc/01/03/32/343010332.db2.gz RSZPVOABCKCPKY-UHFFFAOYSA-N 0 0 152.193 1.963 50 0 in-vitro ADAARN CCc1cccc(C)c1NC(=O)CO 5956640 343010365 /nfs/dbraw/zinc/01/03/65/343010365.db2.gz MXMPHDJVYOMMTN-UHFFFAOYSA-N 0 0 193.246 1.488 50 0 ADAARN CN(C)C(=O)c1cccc(C=O)c1 5957337 343010509 /nfs/dbraw/zinc/01/05/09/343010509.db2.gz MYTDKUFZGNDHRL-UHFFFAOYSA-N 0 0 177.203 1.201 50 0 in-vitro ADAARN CN(C)NC(=S)Nc1ccccc1 5965051 343010790 /nfs/dbraw/zinc/01/07/90/343010790.db2.gz IDMWSSMMYXZGQS-UHFFFAOYSA-N 0 0 195.291 1.450 50 0 ADAARN Cc1ccc2[nH]cnc2c1 5988533 343010911 /nfs/dbraw/zinc/01/09/11/343010911.db2.gz RWXZXCZBMQPOBF-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vivo ADAARN Cc1ccc(CNc2nn[nH]n2)s1 5969521 343010939 /nfs/dbraw/zinc/01/09/39/343010939.db2.gz VJCIOMWUNZQNSC-UHFFFAOYSA-N 0 0 195.251 1.182 50 0 ADAARN Cc1cc(=O)[nH]c2cccc3cnn1c32 5964373 343010955 /nfs/dbraw/zinc/01/09/55/343010955.db2.gz IXHIWIBFUWTQSZ-UHFFFAOYSA-N 0 0 199.213 1.484 50 0 ADAARN CC[C@H]1N=C(OC)[C@@H]1CC 6002344 343011082 /nfs/dbraw/zinc/01/10/82/343011082.db2.gz GQGOECFIOZRSRU-RNFRBKRXSA-N 0 0 141.214 1.850 50 0 ADAARN C[C@H](O)C1CCC1 6020329 343011085 /nfs/dbraw/zinc/01/10/85/343011085.db2.gz PFGPCAYJUYSJJS-YFKPBYRVSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN C[C@@H]([C@H](O)c1ccccc1)N(C)C=O 6021138 343011216 /nfs/dbraw/zinc/01/12/16/343011216.db2.gz RPFBXDFMFZGQFB-ONGXEEELSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN CCCNC(=S)NC1CCCC1 8677702 343019515 /nfs/dbraw/zinc/01/95/15/343019515.db2.gz UADDBGFVTLKPOA-UHFFFAOYSA-N 0 0 186.324 1.803 50 0 ADAARN C[C@H](O)c1cccs1 6030436 343011521 /nfs/dbraw/zinc/01/15/21/343011521.db2.gz WUNFIVTVJXZDDJ-YFKPBYRVSA-N 0 0 128.196 1.801 50 0 in-vitro ADAARN C[C@@H](O)COC(=O)c1ccccc1 6036668 343011523 /nfs/dbraw/zinc/01/15/23/343011523.db2.gz SCYRDAWUOAHQIE-MRVPVSSYSA-N 0 0 180.203 1.224 50 0 ADAARN C[C@H](Cc1ccc2c(c1)OCO2)NO 6036832 343011544 /nfs/dbraw/zinc/01/15/44/343011544.db2.gz FNDCTJYFKOQGTL-SSDOTTSWSA-N 0 0 195.218 1.325 50 0 in-vitro ADAARN C[C@H]1Cc2ccccc2N1N 6066780 343011740 /nfs/dbraw/zinc/01/17/40/343011740.db2.gz YELHZVMLYJGTFN-ZETCQYMHSA-N 0 0 148.209 1.311 50 0 in-vitro ADAARN C[C@@]1(c2ccccc2)CCC(=O)N1 6067282 343011770 /nfs/dbraw/zinc/01/17/70/343011770.db2.gz QQPZUNZVKFTDSY-NSHDSACASA-N 0 0 175.231 1.812 50 0 ADAARN Cc1nc(C)c(O)c(C)n1 6068857 343012252 /nfs/dbraw/zinc/01/22/52/343012252.db2.gz KCROIESOAJCDMA-UHFFFAOYSA-N 0 0 138.170 1.107 50 0 in-vitro ADAARN Cc1[nH]c(=S)oc1C 6069108 343012265 /nfs/dbraw/zinc/01/22/65/343012265.db2.gz XEJIHKUDPINBCS-UHFFFAOYSA-N 0 0 129.184 1.954 50 0 in-vitro ADAARN Cc1c(-c2ccccc2)c1=O 6068885 343012320 /nfs/dbraw/zinc/01/23/20/343012320.db2.gz WVLSTTXXRJZADV-UHFFFAOYSA-N 0 0 144.173 1.898 50 0 ADAARN Cc1ccc(C(N)=S)cc1 6070792 343012387 /nfs/dbraw/zinc/01/23/87/343012387.db2.gz QXYZSNGZMDVLKN-UHFFFAOYSA-N 0 0 151.234 1.629 50 0 in-vitro ADAARN Cc1ccc2c(c1)OCC(=O)CO2 6071319 343012398 /nfs/dbraw/zinc/01/23/98/343012398.db2.gz SWUIQEBPZIHZQS-UHFFFAOYSA-N 0 0 178.187 1.335 50 0 ADAARN Cc1cc(O)c(N)cc1Cl 6069811 343012436 /nfs/dbraw/zinc/01/24/36/343012436.db2.gz QDGJHZNOQSIFAT-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 ADAARN Cc1cc(O)ccc1S(C)(=O)=O 6070141 343012437 /nfs/dbraw/zinc/01/24/37/343012437.db2.gz KGPGKOSHODHUSR-UHFFFAOYSA-N 0 0 186.232 1.104 50 0 ADAARN Cc1cccc(C)c1NC(N)=S 6071639 343012528 /nfs/dbraw/zinc/01/25/28/343012528.db2.gz ASNKJUONFPQYPC-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)[C@@H]1CCCO1 6120918 343012566 /nfs/dbraw/zinc/01/25/66/343012566.db2.gz TYULPPLRZAXCHR-YUMQZZPRSA-N 0 0 171.240 1.080 50 0 ADAARN CC[C@H](C)NC(=O)c1cnccn1 6121013 343012591 /nfs/dbraw/zinc/01/25/91/343012591.db2.gz KPPBADGTQOMBEG-ZETCQYMHSA-N 0 0 179.223 1.005 50 0 ADAARN Cc1coc(C)n1 6072081 343012662 /nfs/dbraw/zinc/01/26/62/343012662.db2.gz PSOZJOZKEVZLKZ-UHFFFAOYSA-N 0 0 97.117 1.291 50 0 endogenous,in-man ADAARN CC[C@H](CO)C[C@H](CC)CO 6130116 343012798 /nfs/dbraw/zinc/01/27/98/343012798.db2.gz OJRJDENLRJHEJO-IUCAKERBSA-N 0 0 160.257 1.414 50 0 in-vitro ADAARN Cc1cnsc1 6072080 343012809 /nfs/dbraw/zinc/01/28/09/343012809.db2.gz YUTQRQJTFPEEPB-UHFFFAOYSA-N 0 0 99.158 1.452 50 0 in-vitro ADAARN Cc1ccoc1C=O 6072005 343012810 /nfs/dbraw/zinc/01/28/10/343012810.db2.gz DSMRYCOTKWYTRF-UHFFFAOYSA-N 0 0 110.112 1.401 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)[C@H]1CCCO1 6120928 343012819 /nfs/dbraw/zinc/01/28/19/343012819.db2.gz TYULPPLRZAXCHR-JGVFFNPUSA-N 0 0 171.240 1.080 50 0 ADAARN Fc1nc(F)c2ccccc2n1 6117731 343012831 /nfs/dbraw/zinc/01/28/31/343012831.db2.gz NTBWWUHBVFUMLG-UHFFFAOYSA-N 0 0 166.130 1.908 50 0 ADAARN N#CCC1=CC=CC1 6158066 343013109 /nfs/dbraw/zinc/01/31/09/343013109.db2.gz WEDJGHJHFXFSGL-UHFFFAOYSA-N 0 0 105.140 1.786 50 0 ADAARN Cc1csc(SCC(N)=O)n1 6223630 343013150 /nfs/dbraw/zinc/01/31/50/343013150.db2.gz KNCCUNVVUQSYRY-UHFFFAOYSA-N 0 0 188.277 1.029 50 0 ADAARN CNC(=O)Cc1ccc(Cl)cc1 6179089 343013190 /nfs/dbraw/zinc/01/31/90/343013190.db2.gz LTADIWWYTXOETE-UHFFFAOYSA-N 0 0 183.638 1.629 50 0 in-vitro ADAARN Cc1nn2cnnc2c(C)c1Cl 6184371 343013255 /nfs/dbraw/zinc/01/32/55/343013255.db2.gz RMDPJCFZGVUZEW-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 ADAARN Cc1ccc([S@@](C)=O)cc1 6144145 343013272 /nfs/dbraw/zinc/01/32/72/343013272.db2.gz FEVALTJSQBFLEU-JTQLQIEISA-N 0 0 154.234 1.732 50 0 in-vitro ADAARN Cc1cccc(C(=O)n2cccn2)c1 6316909 343013482 /nfs/dbraw/zinc/01/34/82/343013482.db2.gz BERPWSCSHZNKMW-UHFFFAOYSA-N 0 0 186.214 1.880 50 0 ADAARN CN(C)C(=O)OCC(F)(F)F 9477685 343021769 /nfs/dbraw/zinc/02/17/69/343021769.db2.gz ZZDGUXZHFOUZSO-UHFFFAOYSA-N 0 0 171.118 1.247 50 0 in-vitro ADAARN Cc1ccc(/C=C/C(=O)NC2CC2)o1 6278745 343013633 /nfs/dbraw/zinc/01/36/33/343013633.db2.gz NDZIJSDNPILNIB-VOTSOKGWSA-N 0 0 191.230 1.880 50 0 ADAARN Cc1cc(C)n(C(=O)C2CC2)n1 6271230 343013739 /nfs/dbraw/zinc/01/37/39/343013739.db2.gz GMKBIRCDCPPSRB-UHFFFAOYSA-N 0 0 164.208 1.550 50 0 ADAARN CCc1cc(CC)[nH]n1 6359090 343013779 /nfs/dbraw/zinc/01/37/79/343013779.db2.gz UFLLSVUGUWBXJA-UHFFFAOYSA-N 0 0 124.187 1.535 50 0 in-vitro ADAARN C[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 6253418 343013819 /nfs/dbraw/zinc/01/38/19/343013819.db2.gz AOXMAQDNZPAJOI-VHSXEESVSA-N 0 0 197.278 1.424 50 0 ADAARN C[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 6253412 343013828 /nfs/dbraw/zinc/01/38/28/343013828.db2.gz AOXMAQDNZPAJOI-UWVGGRQHSA-N 0 0 197.278 1.424 50 0 ADAARN Cc1ccc(Cc2nc(N)n[nH]2)cc1 6300210 343013839 /nfs/dbraw/zinc/01/38/39/343013839.db2.gz MAXTXOZCSOWIAN-UHFFFAOYSA-N 0 0 188.234 1.286 50 0 ADAARN CCCNC(=S)NCCC 6380223 343014045 /nfs/dbraw/zinc/01/40/45/343014045.db2.gz AUXGIIVHLRLBSG-UHFFFAOYSA-N 0 0 160.286 1.271 50 0 ADAARN CN(C)C(=S)NCc1ccccc1 6371801 343014055 /nfs/dbraw/zinc/01/40/55/343014055.db2.gz XZGRYNLIECOIAV-UHFFFAOYSA-N 0 0 194.303 1.623 50 0 in-vitro ADAARN CC[C@H](C)n1nc(C)cc1N 6396794 343014081 /nfs/dbraw/zinc/01/40/81/343014081.db2.gz HTSBOHCPDGPFAJ-ZETCQYMHSA-N 0 0 153.229 1.745 50 0 in-vitro ADAARN CC[C@@H]1C(OC)=N[C@@H]1CC 6371520 343014113 /nfs/dbraw/zinc/01/41/13/343014113.db2.gz GQGOECFIOZRSRU-NKWVEPMBSA-N 0 0 141.214 1.850 50 0 ADAARN Cc1nc2cccnc2[nH]1 6369911 343014153 /nfs/dbraw/zinc/01/41/53/343014153.db2.gz FZESPVBONPPRAW-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 ADAARN CN(N)C(=S)Nc1ccccc1 6371781 343014304 /nfs/dbraw/zinc/01/43/04/343014304.db2.gz YZGLZXFPFUCNQE-UHFFFAOYSA-N 0 0 181.264 1.189 50 0 ADAARN CCCCn1cn[nH]c1=S 6399510 343014403 /nfs/dbraw/zinc/01/44/03/343014403.db2.gz OJCWIDAHTFNRHX-UHFFFAOYSA-N 0 0 157.242 1.741 50 0 ADAARN Cc1ccc(-c2nc(N)n[nH]2)c(C)c1 6426215 343014540 /nfs/dbraw/zinc/01/45/40/343014540.db2.gz YHTHMFVYJZWWRQ-UHFFFAOYSA-N 0 0 188.234 1.671 50 0 ADAARN Cc1ccc(NC(=S)NN)cc1C 6488082 343014571 /nfs/dbraw/zinc/01/45/71/343014571.db2.gz SQBHNOLKPPEJFA-UHFFFAOYSA-N 0 0 195.291 1.464 50 0 in-vitro ADAARN Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 6484174 343014585 /nfs/dbraw/zinc/01/45/85/343014585.db2.gz VJVFAPBCFDWAEX-UHFFFAOYSA-N 0 0 192.193 1.938 50 0 in-vitro ADAARN CC(C)c1n[nH]c(=S)[nH]1 6459474 343014609 /nfs/dbraw/zinc/01/46/09/343014609.db2.gz HHNZNYRWQWTNSG-UHFFFAOYSA-N 0 0 143.215 1.217 50 0 in-vitro ADAARN Cc1ccc(NC(=N)NC#N)cc1C 6488064 343014658 /nfs/dbraw/zinc/01/46/58/343014658.db2.gz GRVLCLVSJKDHMA-UHFFFAOYSA-N 0 0 188.234 1.721 50 0 ADAARN CNC(=O)CCSc1ccccc1 6452327 343014724 /nfs/dbraw/zinc/01/47/24/343014724.db2.gz WUCJMZYUOXRSDI-UHFFFAOYSA-N 0 0 195.287 1.915 50 0 ADAARN Cc1nc2ccnc(Cl)c2[nH]1 6472724 343014811 /nfs/dbraw/zinc/01/48/11/343014811.db2.gz UPGNHJHVMWBHIY-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1ccccc1-n1cc(C=O)cn1 6452034 343014820 /nfs/dbraw/zinc/01/48/20/343014820.db2.gz WHVZBODPCRDKQK-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ccccc1C1N=NC(=O)O1 6557100 343015042 /nfs/dbraw/zinc/01/50/42/343015042.db2.gz HNMIXYJTZWBBCA-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN CC(C)n1c(N)n[nH]c1=S 6493162 343015043 /nfs/dbraw/zinc/01/50/43/343015043.db2.gz OTYIMBZYHSJUPD-UHFFFAOYSA-N 0 0 158.230 1.104 50 0 ADAARN Cc1cc2cc(O)cc(O)c2c(=O)o1 6522158 343015162 /nfs/dbraw/zinc/01/51/62/343015162.db2.gz OHHKDUWFPNAEHQ-UHFFFAOYSA-N 0 0 192.170 1.513 50 0 biogenic,in-vitro ADAARN Cc1cc(C)c(NC(=O)CO)c(C)c1 6551086 343015213 /nfs/dbraw/zinc/01/52/13/343015213.db2.gz XXCOYYOVKYXTIE-UHFFFAOYSA-N 0 0 193.246 1.543 50 0 ADAARN C[C@]([NH3+])(Cc1ccc(F)cc1)C(=O)[O-] 6499693 343015252 /nfs/dbraw/zinc/01/52/52/343015252.db2.gz BBRMBENCQBOTHY-JTQLQIEISA-N 0 0 197.209 1.170 50 0 in-vitro ADAARN ONC12CC3CC(C1)CC(NO)(C3)C2 6658805 343015479 /nfs/dbraw/zinc/01/54/79/343015479.db2.gz JTYJMLKORLHOPV-UHFFFAOYSA-N 0 0 198.266 1.035 50 0 ADAARN Cc1csc(N2CCCC2=O)n1 6566290 343015594 /nfs/dbraw/zinc/01/55/94/343015594.db2.gz SBHVIWWABYNDCX-UHFFFAOYSA-N 0 0 182.248 1.578 50 0 ADAARN CNC(=O)C1CCCCC1 6625921 343015660 /nfs/dbraw/zinc/01/56/60/343015660.db2.gz VJPHAMJNGICSLT-UHFFFAOYSA-N 0 0 141.214 1.313 50 0 ADAARN CCCNC(=O)N1CCCC[C@@H]1C 6730264 343015855 /nfs/dbraw/zinc/01/58/55/343015855.db2.gz ZKFWVNBYNZRZJA-VIFPVBQESA-N 0 0 184.283 1.980 50 0 ADAARN CCCNC(=O)N1CCC[C@@H](C)C1 6726400 343015872 /nfs/dbraw/zinc/01/58/72/343015872.db2.gz PEVQXFISEMLYJT-SECBINFHSA-N 0 0 184.283 1.838 50 0 ADAARN CSc1n[nH]c(-c2ccncc2)n1 6703861 343015909 /nfs/dbraw/zinc/01/59/09/343015909.db2.gz XSWFUYNRLMZIRB-UHFFFAOYSA-N 0 0 192.247 1.589 50 0 ADAARN Cc1cc(C=O)c(C)n1CCCO 6677957 343015919 /nfs/dbraw/zinc/01/59/19/343015919.db2.gz ULBWFTLYEHAPMK-UHFFFAOYSA-N 0 0 181.235 1.300 50 0 ADAARN CCCNC(=O)N1CCCC[C@H]1C 6730266 343015945 /nfs/dbraw/zinc/01/59/45/343015945.db2.gz ZKFWVNBYNZRZJA-SECBINFHSA-N 0 0 184.283 1.980 50 0 ADAARN CCCNC(=O)N1CCC[C@H](C)C1 6726399 343015953 /nfs/dbraw/zinc/01/59/53/343015953.db2.gz PEVQXFISEMLYJT-VIFPVBQESA-N 0 0 184.283 1.838 50 0 ADAARN C[C@H](NC(=O)C1CC1)c1ccncc1 6715321 343015956 /nfs/dbraw/zinc/01/59/56/343015956.db2.gz PPMHBOMNNPIANT-QMMMGPOBSA-N 0 0 190.246 1.669 50 0 ADAARN Cc1cc(=O)[nH]c2ccc(F)cc12 6668251 343015966 /nfs/dbraw/zinc/01/59/66/343015966.db2.gz YQUNFZJSJNYUCM-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN CC[C@@]([NH3+])(C(=O)[O-])c1ccccc1 6662116 343015976 /nfs/dbraw/zinc/01/59/76/343015976.db2.gz UBXUDSPYIGPGGP-JTQLQIEISA-N 0 0 179.219 1.335 50 0 biogenic,in-vitro ADAARN C[NH+](C)Cc1cccc(C(=O)[O-])c1 6676755 343016019 /nfs/dbraw/zinc/01/60/19/343016019.db2.gz JOHOBHQNCZAHOU-UHFFFAOYSA-N 0 0 179.219 1.446 50 0 in-vitro ADAARN CCn1c(CO)nc2cc(N)ccc21 6678475 343016038 /nfs/dbraw/zinc/01/60/38/343016038.db2.gz RNKNIORROVYSFT-UHFFFAOYSA-N 0 0 191.234 1.131 50 0 ADAARN Cc1n[nH]c2c1C(=O)CCC2 6663580 343016040 /nfs/dbraw/zinc/01/60/40/343016040.db2.gz VROXGINCMQLXRS-UHFFFAOYSA-N 0 0 150.181 1.237 50 0 in-vitro ADAARN Cc1[nH]c(=NN)sc1C 6678096 343016042 /nfs/dbraw/zinc/01/60/42/343016042.db2.gz VXFWYILDQLZFDA-UHFFFAOYSA-N 0 0 143.215 1.046 50 0 in-vitro ADAARN CCc1ccc(S(=O)(=O)NC)cc1 6709697 343016047 /nfs/dbraw/zinc/01/60/47/343016047.db2.gz GZEGYUODPNDJLE-UHFFFAOYSA-N 0 0 199.275 1.157 50 0 ADAARN CC(C)[NH+]1CCC(C(=O)[O-])CC1 6677788 343016050 /nfs/dbraw/zinc/01/60/50/343016050.db2.gz QDOQCOOUTPQMKW-UHFFFAOYSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC[C@]([NH3+])(C(=O)[O-])c1ccccc1 6662115 343016051 /nfs/dbraw/zinc/01/60/51/343016051.db2.gz UBXUDSPYIGPGGP-SNVBAGLBSA-N 0 0 179.219 1.335 50 0 biogenic,in-vitro ADAARN Cc1nc2c(s1)C(=O)CCC2 6666541 343016089 /nfs/dbraw/zinc/01/60/89/343016089.db2.gz QFTUPSZZEJQOJX-UHFFFAOYSA-N 0 0 167.233 1.971 50 0 in-vitro ADAARN CNC(=O)CSCc1ccccc1 6792401 343016371 /nfs/dbraw/zinc/01/63/71/343016371.db2.gz DGAPLNKANJYNAD-UHFFFAOYSA-N 0 0 195.287 1.666 50 0 ADAARN CC1N=NC(=S)N1C1CCCC1 6790219 343016390 /nfs/dbraw/zinc/01/63/90/343016390.db2.gz WWFRRBFPSXAVIU-UHFFFAOYSA-N 0 0 183.280 1.990 50 0 in-vitro ADAARN Cc1n[nH]c(=O)c2cc3ccccc3n12 6751721 343016391 /nfs/dbraw/zinc/01/63/91/343016391.db2.gz AZINPWGZIIDPQS-UHFFFAOYSA-N 0 0 199.213 1.484 50 0 ADAARN CNC(=O)c1c(F)cccc1F 6792448 343016394 /nfs/dbraw/zinc/01/63/94/343016394.db2.gz CPTKLNRTRAMDEN-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 ADAARN C[C@H](NO)c1ccccc1 6744240 343016405 /nfs/dbraw/zinc/01/64/05/343016405.db2.gz RRJRFNUPXQLYHX-ZETCQYMHSA-N 0 0 137.182 1.726 50 0 in-vitro ADAARN Cc1c(C(=O)NCC(C)C)cnn1C 6771002 343016496 /nfs/dbraw/zinc/01/64/96/343016496.db2.gz CMQSXCKFVOAWMZ-UHFFFAOYSA-N 0 0 195.266 1.114 50 0 ADAARN Cc1cccnc1C(=O)NC(C)(C)C 6925284 343016797 /nfs/dbraw/zinc/01/67/97/343016797.db2.gz XYBOIZQGIVYRFV-UHFFFAOYSA-N 0 0 192.262 1.918 50 0 in-vitro ADAARN Cc1nc2c3ccccc3ncn2n1 6939620 343016812 /nfs/dbraw/zinc/01/68/12/343016812.db2.gz NJPNYCPEQTWFHD-UHFFFAOYSA-N 0 0 184.202 1.586 50 0 ADAARN Cc1nnc(-c2ccc(O)cc2)o1 6925416 343016926 /nfs/dbraw/zinc/01/69/26/343016926.db2.gz ZGERZQXLBGWDCL-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN CCc1ccc(N)c(O)c1 6870877 343016937 /nfs/dbraw/zinc/01/69/37/343016937.db2.gz VBCFPAKCBOGUBW-UHFFFAOYSA-N 0 0 137.182 1.537 50 0 in-vitro ADAARN CCCCn1c(=O)[nH][nH]c1=S 6888058 343016966 /nfs/dbraw/zinc/01/69/66/343016966.db2.gz KGAKWIYWXDCKRE-UHFFFAOYSA-N 0 0 173.241 1.034 50 0 in-vitro ADAARN Cc1ccnc(NC(=O)C2CC2)n1 6816519 343016984 /nfs/dbraw/zinc/01/69/84/343016984.db2.gz DJHLLLMKFUPTMB-UHFFFAOYSA-N 0 0 177.207 1.134 50 0 ADAARN Cc1cc(=O)n2c(C)csc2n1 6823451 343016998 /nfs/dbraw/zinc/01/69/98/343016998.db2.gz WJJUAPAXBJUXAU-UHFFFAOYSA-N 0 0 180.232 1.373 50 0 ADAARN C[S@](=O)c1cccc(N)c1 7023427 343017393 /nfs/dbraw/zinc/01/73/93/343017393.db2.gz TUAYUJJUGBNFHP-SNVBAGLBSA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN Cc1cn2c(CO)c(C)nc2s1 7986278 343017606 /nfs/dbraw/zinc/01/76/06/343017606.db2.gz JJMMPXPZBLFCGN-UHFFFAOYSA-N 0 0 182.248 1.505 50 0 in-vitro ADAARN CNC(=O)c1ccc(OC(C)C)cc1 8051262 343017660 /nfs/dbraw/zinc/01/76/60/343017660.db2.gz CHOZMKYJQGPDSM-UHFFFAOYSA-N 0 0 193.246 1.833 50 0 ADAARN Cc1cn2c(C=O)c(C)nc2s1 7986291 343017668 /nfs/dbraw/zinc/01/76/68/343017668.db2.gz QYPQGPDZMPQWMT-UHFFFAOYSA-N 0 0 180.232 1.825 50 0 in-vitro ADAARN CCCC 8214510 343017674 /nfs/dbraw/zinc/01/76/74/343017674.db2.gz IJDNQMDRQITEOD-UHFFFAOYSA-N 0 0 58.124 1.806 50 0 in-man ADAARN C[C@]([NH3+])(Cc1ccccc1)C(=O)[O-] 8076066 343017689 /nfs/dbraw/zinc/01/76/89/343017689.db2.gz HYOWVAAEQCNGLE-JTQLQIEISA-N 0 0 179.219 1.031 50 0 in-man ADAARN Cc1cc(=S)[nH]c(C)n1 7996568 343017706 /nfs/dbraw/zinc/01/77/06/343017706.db2.gz GYKVPGKWYHTMTM-UHFFFAOYSA-N 0 0 140.211 1.756 50 0 in-vitro ADAARN Cc1ccc(-c2n[nH]cc2C=O)o1 8132991 343017715 /nfs/dbraw/zinc/01/77/15/343017715.db2.gz JWGODRWFMKXNGH-UHFFFAOYSA-N 0 0 176.175 1.791 50 0 in-vitro ADAARN CC(C)C 8214586 343017781 /nfs/dbraw/zinc/01/77/81/343017781.db2.gz NNPPMTNAJDCUHE-UHFFFAOYSA-N 0 0 58.124 1.662 50 0 in-man ADAARN Cc1cc(Cl)n2ncnc2c1 8075041 343017785 /nfs/dbraw/zinc/01/77/85/343017785.db2.gz WQABKUWTQOZTIG-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1cc(=S)[nH]cn1 7996563 343017815 /nfs/dbraw/zinc/01/78/15/343017815.db2.gz HCADPDLQEAZJJN-UHFFFAOYSA-N 0 0 126.184 1.448 50 0 ADAARN Cc1cc(C(=O)N2CCCCC2)no1 7871593 343017817 /nfs/dbraw/zinc/01/78/17/343017817.db2.gz CIGGUVWOCNIUCJ-UHFFFAOYSA-N 0 0 194.234 1.609 50 0 ADAARN C[C@H](O)c1cccc(O)c1 8101016 343017834 /nfs/dbraw/zinc/01/78/34/343017834.db2.gz COJRWHSKVYUZHQ-LURJTMIESA-N 0 0 138.166 1.446 50 0 in-vitro ADAARN Cc1cc(C(=O)NC(C)(C)C)no1 7871592 343017889 /nfs/dbraw/zinc/01/78/89/343017889.db2.gz MTTNYGDXUIFSIT-UHFFFAOYSA-N 0 0 182.223 1.511 50 0 ADAARN CCc1ccncc1C 8294966 343018059 /nfs/dbraw/zinc/01/80/59/343018059.db2.gz NJQZTGGQYUUYKS-UHFFFAOYSA-N 0 0 121.183 1.952 50 0 ADAARN Cc1cccnc1 8294958 343018161 /nfs/dbraw/zinc/01/81/61/343018161.db2.gz ITQTTZVARXURQS-UHFFFAOYSA-N 0 0 93.129 1.390 50 0 in-vivo ADAARN CCc1ccccn1 8294956 343018208 /nfs/dbraw/zinc/01/82/08/343018208.db2.gz NRGGMCIBEHEAIL-UHFFFAOYSA-N 0 0 107.156 1.644 50 0 in-vitro ADAARN CCc1noc(N)c1C 8337566 343018211 /nfs/dbraw/zinc/01/82/11/343018211.db2.gz RMAWJIRDEFGIPX-UHFFFAOYSA-N 0 0 126.159 1.128 50 0 in-vitro ADAARN Cc1cccnc1C 8294963 343018222 /nfs/dbraw/zinc/01/82/22/343018222.db2.gz HPYNZHMRTTWQTB-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 in-vitro ADAARN Cc1cncc(C)c1 8294960 343018259 /nfs/dbraw/zinc/01/82/59/343018259.db2.gz HWWYDZCSSYKIAD-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 in-vitro ADAARN Cc1ccncc1C 8294959 343018292 /nfs/dbraw/zinc/01/82/92/343018292.db2.gz NURQLCJSMXZBPC-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 ADAARN Cc1ccc(C)nc1 8294955 343018304 /nfs/dbraw/zinc/01/83/04/343018304.db2.gz XWKFPIODWVPXLX-UHFFFAOYSA-N 0 0 107.156 1.698 50 0 ADAARN CC[C@@H]1CCC1=O 8251245 343018341 /nfs/dbraw/zinc/01/83/41/343018341.db2.gz FZZIOLFULBXCKD-RXMQYKEDSA-N 0 0 98.145 1.376 50 0 ADAARN CC(C)Nc1cc(Cl)nc(N)n1 8235658 343018345 /nfs/dbraw/zinc/01/83/45/343018345.db2.gz UCOIYRGMDBGBOU-UHFFFAOYSA-N 0 0 186.646 1.533 50 0 in-vitro ADAARN CC(C)Oc1ccc(C(N)=O)cc1 8570294 343018444 /nfs/dbraw/zinc/01/84/44/343018444.db2.gz CFBLSYXKTPNMCD-UHFFFAOYSA-N 0 0 179.219 1.573 50 0 in-vitro ADAARN Cc1cc(C)cc(O[C@H](C)C(N)=O)c1 8498863 343018460 /nfs/dbraw/zinc/01/84/60/343018460.db2.gz WAZPKQNXALZFDZ-SECBINFHSA-N 0 0 193.246 1.556 50 0 ADAARN Cc1ccc(O[C@H](C)C(N)=O)c(C)c1 8498646 343018512 /nfs/dbraw/zinc/01/85/12/343018512.db2.gz VWSOIWUJULZDGM-SECBINFHSA-N 0 0 193.246 1.556 50 0 ADAARN Cc1c(-c2ccccc2)nn(C)c1N 8548568 343018529 /nfs/dbraw/zinc/01/85/29/343018529.db2.gz BZJUAPFLXLAQDN-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN CCc1cccc(Oc2nn[nH]n2)c1 8577885 343018560 /nfs/dbraw/zinc/01/85/60/343018560.db2.gz YRXBMPBCRPCAOX-UHFFFAOYSA-N 0 0 190.206 1.554 50 0 ADAARN Cc1ccc2c(c1)cc(C(N)=O)n2C 8414197 343018634 /nfs/dbraw/zinc/01/86/34/343018634.db2.gz IXNMWHQOSNNWIT-UHFFFAOYSA-N 0 0 188.230 1.586 50 0 ADAARN Cc1ccc2c(c1)cc1c(=O)[nH]ncn12 8578220 343018705 /nfs/dbraw/zinc/01/87/05/343018705.db2.gz KXJWAEXDONFCJV-UHFFFAOYSA-N 0 0 199.213 1.484 50 0 ADAARN Cc1cc(=O)[nH]c2c(C)c(N)ccc12 8578878 343018719 /nfs/dbraw/zinc/01/87/19/343018719.db2.gz QHSOXQRIBGVCQE-UHFFFAOYSA-N 0 0 188.230 1.727 50 0 ADAARN CC(C)n1cccn1 8569598 343018725 /nfs/dbraw/zinc/01/87/25/343018725.db2.gz ANMVTDVBEDVFRB-UHFFFAOYSA-N 0 0 110.160 1.464 50 0 in-vitro ADAARN CCc1c(C)n2nc(C)cc2[nH]c1=O 8617369 343018968 /nfs/dbraw/zinc/01/89/68/343018968.db2.gz SSBOTAFCKSQJTL-UHFFFAOYSA-N 0 0 191.234 1.614 50 0 ADAARN Cc1cc(=O)c2cc(F)ccc2[nH]1 8616811 343019043 /nfs/dbraw/zinc/01/90/43/343019043.db2.gz BKXCHVFCJZJATJ-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN Cc1nc2ccccc2[nH]c1=O 8615434 343019053 /nfs/dbraw/zinc/01/90/53/343019053.db2.gz BMIMNRPAEPIYDN-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1ccc2[nH]ccc(=O)c2c1 8626688 343019060 /nfs/dbraw/zinc/01/90/60/343019060.db2.gz PJEUKNUOCWNERE-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN C[C@]([NH3+])(CCc1ccccc1)C(=O)[O-] 8615018 343019107 /nfs/dbraw/zinc/01/91/07/343019107.db2.gz PHZKTNAAGCQMAO-NSHDSACASA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN Cc1nc(Cl)cc(N(C)C)n1 8698462 343019339 /nfs/dbraw/zinc/01/93/39/343019339.db2.gz MEFOLQWSRBDONE-UHFFFAOYSA-N 0 0 171.631 1.504 50 0 in-vitro ADAARN Cc1cc(=O)n2c(nc3ccccc32)[nH]1 8677530 343019350 /nfs/dbraw/zinc/01/93/50/343019350.db2.gz GGBPUPFQFFGKLR-UHFFFAOYSA-N 0 0 199.213 1.484 50 0 ADAARN Cc1ccc(C=O)cn1 8698167 343019372 /nfs/dbraw/zinc/01/93/72/343019372.db2.gz IMWMEIWYPWVABQ-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN C[C@H]1COc2ccccc2C1=O 8689784 343019439 /nfs/dbraw/zinc/01/94/39/343019439.db2.gz PYKLMHVJWGDWOH-ZETCQYMHSA-N 0 0 162.188 1.898 50 0 ADAARN Cc1nc(C(F)(F)F)cc(=O)[nH]1 8698474 343019502 /nfs/dbraw/zinc/01/95/02/343019502.db2.gz DBDRDWKBAGNHHS-UHFFFAOYSA-N 0 0 178.113 1.097 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2cc(O)ccc12 8686098 343019505 /nfs/dbraw/zinc/01/95/05/343019505.db2.gz MYEVEFULPUKTSZ-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 ADAARN C[C@H](O)c1ncccc1F 8698193 343019517 /nfs/dbraw/zinc/01/95/17/343019517.db2.gz VWXJHLSFAQVXJE-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN Cc1nc(C=O)ccc1F 8698218 343019532 /nfs/dbraw/zinc/01/95/32/343019532.db2.gz NIBFVJVWQLYAGT-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN Cc1cccc2nc[nH]c(=O)c12 8672877 343019560 /nfs/dbraw/zinc/01/95/60/343019560.db2.gz PXDDCBOOHGDLBL-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1cc(C)cc(NC(N)=S)c1 8687477 343019597 /nfs/dbraw/zinc/01/95/97/343019597.db2.gz XOAYHDJRYDSPJZ-UHFFFAOYSA-N 0 0 180.276 1.959 50 0 in-vitro ADAARN Cc1cc(Br)c[nH]c1=O 8698070 343019613 /nfs/dbraw/zinc/01/96/13/343019613.db2.gz HXPMRPRBABWPKL-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN Cc1cc(Br)ncc1N 8698239 343019620 /nfs/dbraw/zinc/01/96/20/343019620.db2.gz MVDBPMJQCXZKRB-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN CC(C)[N@@H+]1CCC[C@H](C(=O)[O-])C1 8699128 343019814 /nfs/dbraw/zinc/01/98/14/343019814.db2.gz RIUIWLLLKIAQDG-QMMMGPOBSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC[C@@H](CO)c1ccccn1 8701025 343019822 /nfs/dbraw/zinc/01/98/22/343019822.db2.gz AXLOFQROGJDUQE-QMMMGPOBSA-N 0 0 151.209 1.568 50 0 ADAARN Cc1ccc2c(c1)NCC2 8699790 343019842 /nfs/dbraw/zinc/01/98/42/343019842.db2.gz GYHSHGUXLJLVAR-UHFFFAOYSA-N 0 0 133.194 1.963 50 0 in-vitro ADAARN Cc1cc(CCCO)ccn1 8701022 343019983 /nfs/dbraw/zinc/01/99/83/343019983.db2.gz UMXAJVQJBCZNOR-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 ADAARN Cc1[nH]c2ccccc2c(=O)c1CO 8700883 343019890 /nfs/dbraw/zinc/01/98/90/343019890.db2.gz VWARRHBGWZRBFK-UHFFFAOYSA-N 0 0 189.214 1.329 50 0 ADAARN CN(C)C(=S)c1ccccn1 8701024 343019900 /nfs/dbraw/zinc/01/99/00/343019900.db2.gz HFRPORBJWJMRIG-UHFFFAOYSA-N 0 0 166.249 1.319 50 0 ADAARN C[C@H](O)CCCc1ccncc1 8701060 343019909 /nfs/dbraw/zinc/01/99/09/343019909.db2.gz OBMGDZZUIFRNPU-VIFPVBQESA-N 0 0 165.236 1.785 50 0 ADAARN CC(C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 8699129 343019924 /nfs/dbraw/zinc/01/99/24/343019924.db2.gz RIUIWLLLKIAQDG-MRVPVSSYSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CCCC[N@@H+]1CCCC[C@@H]1C(=O)[O-] 8699114 343019959 /nfs/dbraw/zinc/01/99/59/343019959.db2.gz YUKQVPZDQNCWOA-SECBINFHSA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN Cc1cccc2c(=O)[nH]ccc12 8699925 343019991 /nfs/dbraw/zinc/01/99/91/343019991.db2.gz WSXOURRQDMFDRD-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 ADAARN Cc1nc(-c2cccc(N)c2)no1 8700480 343020001 /nfs/dbraw/zinc/02/00/01/343020001.db2.gz CTRGRIHPFAVSOF-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN CC[C@H](CO)c1ccccn1 8701026 343020009 /nfs/dbraw/zinc/02/00/09/343020009.db2.gz AXLOFQROGJDUQE-MRVPVSSYSA-N 0 0 151.209 1.568 50 0 ADAARN C[C@H](CCO)c1ccncc1 8701014 343020037 /nfs/dbraw/zinc/02/00/37/343020037.db2.gz VKOPEJPOJZWHCY-MRVPVSSYSA-N 0 0 151.209 1.568 50 0 ADAARN Cc1ccncc1C=O 8700535 343020076 /nfs/dbraw/zinc/02/00/76/343020076.db2.gz BAOMSKHBIVYWKE-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN CCCC[N@@H+]1CCCC[C@H]1C(=O)[O-] 8699115 343020122 /nfs/dbraw/zinc/02/01/22/343020122.db2.gz YUKQVPZDQNCWOA-VIFPVBQESA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN Cc1nc(N)sc1-c1nccn1C 8708128 343020242 /nfs/dbraw/zinc/02/02/42/343020242.db2.gz MHYCRLDCEBMUQM-UHFFFAOYSA-N 0 0 194.263 1.434 50 0 in-vitro ADAARN Cc1ccc(CO)s1 8727914 343020267 /nfs/dbraw/zinc/02/02/67/343020267.db2.gz YAWGNFISLHMUDV-UHFFFAOYSA-N 0 0 128.196 1.549 50 0 ADAARN Cc1c(N)cccc1C(=O)N(C)C 8703637 343020273 /nfs/dbraw/zinc/02/02/73/343020273.db2.gz GOSIRQMOIMXAQS-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 ADAARN C[C@H](N)c1nc(-c2ccccc2)no1 8729103 343020324 /nfs/dbraw/zinc/02/03/24/343020324.db2.gz DTIGPHKXQOPZJJ-ZETCQYMHSA-N 0 0 189.218 1.756 50 0 ADAARN CCC(=O)Nc1cccc(N)c1C 8703429 343020333 /nfs/dbraw/zinc/02/03/33/343020333.db2.gz XFEFCFAFNZDPDF-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN CNC(=O)COc1cccc(C)c1 8723288 343020353 /nfs/dbraw/zinc/02/03/53/343020353.db2.gz KSDVEHUWBSCCJY-UHFFFAOYSA-N 0 0 179.219 1.120 50 0 ADAARN Cc1cccc(-n2cc(C=O)cn2)c1 8727599 343020362 /nfs/dbraw/zinc/02/03/62/343020362.db2.gz APJRHXYZSZISMM-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ccsc1CO 8727865 343020367 /nfs/dbraw/zinc/02/03/67/343020367.db2.gz UAQJEIWAMCLVTE-UHFFFAOYSA-N 0 0 128.196 1.549 50 0 in-vitro ADAARN Cc1cccc(OCC(N)=O)c1C 8722769 343020392 /nfs/dbraw/zinc/02/03/92/343020392.db2.gz LJQBJASXPUGHKJ-UHFFFAOYSA-N 0 0 179.219 1.168 50 0 ADAARN CCn1cccc1CO 8727667 343020396 /nfs/dbraw/zinc/02/03/96/343020396.db2.gz LLTFMQUDTDEIPF-UHFFFAOYSA-N 0 0 125.171 1.000 50 0 ADAARN CCC(=O)Nc1ccc(C)c(N)c1 8703515 343020416 /nfs/dbraw/zinc/02/04/16/343020416.db2.gz AEBXVSYCOQJMOX-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN Cc1ccccc1-c1noc(CN)n1 8729114 343020440 /nfs/dbraw/zinc/02/04/40/343020440.db2.gz CTUVGWXDOQVBTG-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 ADAARN CCC(=O)Nc1ccc(C)cc1N 8703498 343020449 /nfs/dbraw/zinc/02/04/49/343020449.db2.gz DPYFFXWTKMHLIA-UHFFFAOYSA-N 0 0 178.235 1.926 50 0 in-vitro ADAARN CN(C)c1c(N)cccc1Cl 8702465 343020476 /nfs/dbraw/zinc/02/04/76/343020476.db2.gz XLWFQIZMKGILGI-UHFFFAOYSA-N 0 0 170.643 1.988 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2ccc(N)cc12 8737714 343020610 /nfs/dbraw/zinc/02/06/10/343020610.db2.gz QYLMWCYPOBDWHH-UHFFFAOYSA-N 0 0 174.203 1.419 50 0 in-vitro ADAARN Cc1nc(N)nc2c1C(=O)C[C@@H](C)C2 8730738 343020566 /nfs/dbraw/zinc/02/05/66/343020566.db2.gz ZYJIBSXSAPJSRE-YFKPBYRVSA-N 0 0 191.234 1.132 50 0 ADAARN CCn1c2c(c(=S)[nH]c1=O)CCC2 8737593 343020627 /nfs/dbraw/zinc/02/06/27/343020627.db2.gz FSVCAHIBXOSIIY-UHFFFAOYSA-N 0 0 196.275 1.414 50 0 ADAARN Cc1ccccc1-c1nc(CN)no1 8729362 343020670 /nfs/dbraw/zinc/02/06/70/343020670.db2.gz WTVJKHOCADMMRO-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(N)cc1Cl 8732470 343020691 /nfs/dbraw/zinc/02/06/91/343020691.db2.gz HYYZVBNRQCDKET-UHFFFAOYSA-N 0 0 198.653 1.624 50 0 in-vitro ADAARN CNC(=O)c1ccc(N)cc1Cl 8732463 343020693 /nfs/dbraw/zinc/02/06/93/343020693.db2.gz JXNJWSIYNDYGMK-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 in-vitro ADAARN Cc1cc(-c2nccs2)n[nH]1 8729742 343020712 /nfs/dbraw/zinc/02/07/12/343020712.db2.gz FVYFZVGBLSPSBG-UHFFFAOYSA-N 0 0 165.221 1.842 50 0 ADAARN Cc1cccc(-c2nc(CN)no2)c1 8729365 343020723 /nfs/dbraw/zinc/02/07/23/343020723.db2.gz ZYZKTXYWUAPIJD-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 in-vitro ADAARN CN(C)C(=O)c1cc(N)ccc1Cl 8732443 343020748 /nfs/dbraw/zinc/02/07/48/343020748.db2.gz ILLLGMRFFXTLQR-UHFFFAOYSA-N 0 0 198.653 1.624 50 0 in-vitro ADAARN Cc1c(N)cccc1-c1nnco1 8729909 343020751 /nfs/dbraw/zinc/02/07/51/343020751.db2.gz HJZKEYKUULQJLC-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cc(-c2cnccn2)n[nH]1 8729738 343020793 /nfs/dbraw/zinc/02/07/93/343020793.db2.gz XNDQRIIOZMSTLV-UHFFFAOYSA-N 0 0 160.180 1.175 50 0 ADAARN CCn1nc(C)cc1C 8733277 343020796 /nfs/dbraw/zinc/02/07/96/343020796.db2.gz WBTANXHOAUWNIK-UHFFFAOYSA-N 0 0 124.187 1.520 50 0 ADAARN Cc1cccc2cc(C=O)c(=O)[nH]c12 8733269 343020805 /nfs/dbraw/zinc/02/08/05/343020805.db2.gz XCBIQEWBCTWEPZ-UHFFFAOYSA-N 0 0 187.198 1.649 50 0 in-vitro ADAARN Cc1n[nH]c2cccc(O)c12 8730194 343020808 /nfs/dbraw/zinc/02/08/08/343020808.db2.gz IORFQVZJHMWVSO-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 ADAARN Cc1nc(N)nc2c1C(=O)C[C@H](C)C2 8730739 343020812 /nfs/dbraw/zinc/02/08/12/343020812.db2.gz ZYJIBSXSAPJSRE-RXMQYKEDSA-N 0 0 191.234 1.132 50 0 ADAARN Cc1ccc2oc(=O)c(NO)nc2c1 8730234 343020848 /nfs/dbraw/zinc/02/08/48/343020848.db2.gz QKIWNQHBVNCVHF-UHFFFAOYSA-N 0 0 192.174 1.298 50 0 in-vitro ADAARN Cc1c[nH]c(=O)c(Br)c1 8737705 343020856 /nfs/dbraw/zinc/02/08/56/343020856.db2.gz KHBRMXVUQOVORD-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1F 8729734 343020879 /nfs/dbraw/zinc/02/08/79/343020879.db2.gz ASFYTWUDZJKSFS-VIFPVBQESA-N 0 0 197.209 1.609 50 0 ADAARN Cc1cc(N)nc(=S)[nH]1 9028115 343021003 /nfs/dbraw/zinc/02/10/03/343021003.db2.gz GAVFWRDGXUMIIY-UHFFFAOYSA-N 0 0 141.199 1.030 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)c(=O)[nH]n1 8855841 343021013 /nfs/dbraw/zinc/02/10/13/343021013.db2.gz ZLPLEWTVXFKICX-UHFFFAOYSA-N 0 0 178.113 1.509 50 0 in-vitro ADAARN CC1(C)CN(c2cccc(O)c2)C1=O 8762262 343021026 /nfs/dbraw/zinc/02/10/26/343021026.db2.gz PFUNBEQTYUMLIS-UHFFFAOYSA-N 0 0 191.230 1.765 50 0 ADAARN Cc1nc2ccccc2c(=O)[nH]1 8793749 343021034 /nfs/dbraw/zinc/02/10/34/343021034.db2.gz FIEYHAAMDAPVCH-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 biogenic,in-vitro ADAARN Cc1ccc2nc(C)c(CO)n2c1 9238502 343021055 /nfs/dbraw/zinc/02/10/55/343021055.db2.gz IJQFOSCDFVYABG-UHFFFAOYSA-N 0 0 176.219 1.443 50 0 ADAARN Cc1cc(=S)n(N)c(=S)[nH]1 8873678 343021063 /nfs/dbraw/zinc/02/10/63/343021063.db2.gz MOGVLZALXRGVMD-UHFFFAOYSA-N 0 0 173.266 1.297 50 0 ADAARN Cc1ccc2ncn(C)c2c1 9191608 343021071 /nfs/dbraw/zinc/02/10/71/343021071.db2.gz FARVSSLSGAIQMM-UHFFFAOYSA-N 0 0 146.193 1.882 50 0 in-vitro ADAARN Cc1ccc2c(c1)ncn2C 9191587 343021161 /nfs/dbraw/zinc/02/11/61/343021161.db2.gz NXXPJYIEZAQGHX-UHFFFAOYSA-N 0 0 146.193 1.882 50 0 ADAARN Cc1cc(=O)[nH]c(C(C)C)n1 8816069 343021164 /nfs/dbraw/zinc/02/11/64/343021164.db2.gz AJPIUNPJBFBUKK-UHFFFAOYSA-N 0 0 152.197 1.202 50 0 in-vitro ADAARN CCC(C)(C)c1cc(N)on1 8764159 343021190 /nfs/dbraw/zinc/02/11/90/343021190.db2.gz KPFDFEIXPQVFPU-UHFFFAOYSA-N 0 0 154.213 1.944 50 0 in-vitro ADAARN CC1N=NC(=S)N1c1cccnc1 8993051 343021194 /nfs/dbraw/zinc/02/11/94/343021194.db2.gz SUOCYOIYHDOJKP-UHFFFAOYSA-N 0 0 192.247 1.259 50 0 ADAARN CCCCSc1nc(N)n[nH]1 9165025 343021273 /nfs/dbraw/zinc/02/12/73/343021273.db2.gz UXBKHUWZHBVTJN-UHFFFAOYSA-N 0 0 172.257 1.279 50 0 in-vitro ADAARN Cc1ccc(CSCC(N)=O)cc1 9051683 343021291 /nfs/dbraw/zinc/02/12/91/343021291.db2.gz JJLWGHIGLXGJNZ-UHFFFAOYSA-N 0 0 195.287 1.714 50 0 ADAARN Cc1[nH]nc(N)c1-c1ccccc1 8743937 343021300 /nfs/dbraw/zinc/02/13/00/343021300.db2.gz UMDNRKCXSUJMCY-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN CCn1cc(-c2cc[nH]n2)cn1 8783275 343021304 /nfs/dbraw/zinc/02/13/04/343021304.db2.gz HLMWKZBITCFICY-UHFFFAOYSA-N 0 0 162.196 1.293 50 0 ADAARN Cc1nc2cccc(C)n2c1CO 9238499 343021330 /nfs/dbraw/zinc/02/13/30/343021330.db2.gz YGIRWENIFTYLQP-UHFFFAOYSA-N 0 0 176.219 1.443 50 0 ADAARN CC(C)C1N=NC(=S)O1 9428881 343021462 /nfs/dbraw/zinc/02/14/62/343021462.db2.gz QJMUBNJXCDAJOA-UHFFFAOYSA-N 0 0 144.199 1.482 50 0 in-vitro ADAARN CC(C)Oc1ccccc1CO 9280645 343021473 /nfs/dbraw/zinc/02/14/73/343021473.db2.gz QPEGLRPZJGPWQR-UHFFFAOYSA-N 0 0 166.220 1.966 50 0 in-vitro ADAARN Cc1ccc(C=O)n1-c1cccnc1 9261681 343021475 /nfs/dbraw/zinc/02/14/75/343021475.db2.gz BKCNYESURGGJKM-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN Cc1ccc2[nH]c(O)cc(=O)c2c1 9514259 343021556 /nfs/dbraw/zinc/02/15/56/343021556.db2.gz OXSZQTDCCMODLE-UHFFFAOYSA-N 0 0 175.187 1.954 50 0 biogenic,in-vitro ADAARN CCc1nc2ccccc2[nH]c1=O 9318956 343021638 /nfs/dbraw/zinc/02/16/38/343021638.db2.gz DZBGIZOIMSCJLV-UHFFFAOYSA-N 0 0 174.203 1.486 50 0 ADAARN CNC(=O)NCc1cccc(OC)c1 9875429 343021709 /nfs/dbraw/zinc/02/17/09/343021709.db2.gz RLENMKJJBDNGKI-UHFFFAOYSA-N 0 0 194.234 1.124 50 0 ADAARN Cc1ccc(C=O)n1-c1ccccn1 9261680 343021732 /nfs/dbraw/zinc/02/17/32/343021732.db2.gz ZGZNAJLRNYGWAK-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN CCn1ccc(C)n1 9426710 343021752 /nfs/dbraw/zinc/02/17/52/343021752.db2.gz FSWUGFSHWYDKTO-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 in-vitro ADAARN CCCN1C(=O)C(C)=C(C)[C@H]1OC 9659599 343021764 /nfs/dbraw/zinc/02/17/64/343021764.db2.gz CPRBRLYKPTVFDM-SNVBAGLBSA-N 0 0 183.251 1.548 50 0 ADAARN C[C@H](O)c1nc2cc(N)ccc2[nH]1 10338352 343022000 /nfs/dbraw/zinc/02/20/00/343022000.db2.gz LHBIQQWXXNJTFU-YFKPBYRVSA-N 0 0 177.207 1.198 50 0 in-vitro ADAARN CCc1ccc(CCC(N)=O)cc1 10325734 343022028 /nfs/dbraw/zinc/02/20/28/343022028.db2.gz ATQPESNPXUYPQP-UHFFFAOYSA-N 0 0 177.247 1.667 50 0 ADAARN Cc1ccc(Cl)c(OCC(N)=O)c1 10220090 343022049 /nfs/dbraw/zinc/02/20/49/343022049.db2.gz ZAFPDOBGGQARFE-UHFFFAOYSA-N 0 0 199.637 1.513 50 0 ADAARN CC(C)[NH2+]Cc1ccc(C(=O)[O-])cc1 10436485 343022055 /nfs/dbraw/zinc/02/20/55/343022055.db2.gz VTPDRIAWGUXLMR-UHFFFAOYSA-N 0 0 193.246 1.883 50 0 ADAARN Cc1cccc(CNS(C)(=O)=O)c1 10448191 343022069 /nfs/dbraw/zinc/02/20/69/343022069.db2.gz WZOUVTHHJWQSGD-UHFFFAOYSA-N 0 0 199.275 1.044 50 0 ADAARN CNC(=O)CCc1ccc(C)cc1 10332317 343022091 /nfs/dbraw/zinc/02/20/91/343022091.db2.gz RANFRDRSJXJYPM-UHFFFAOYSA-N 0 0 177.247 1.674 50 0 ADAARN Cc1ccc(CCC(N)=O)cc1 10369365 343022096 /nfs/dbraw/zinc/02/20/96/343022096.db2.gz BHWJZDSUDHTMOY-UHFFFAOYSA-N 0 0 163.220 1.413 50 0 ADAARN CCc1nn2c(C)cc(=O)[nH]c2c1C 9969698 343022171 /nfs/dbraw/zinc/02/21/71/343022171.db2.gz XXQXXPUCFCZRRM-UHFFFAOYSA-N 0 0 191.234 1.614 50 0 ADAARN Cc1nc(-c2ccccn2)n[nH]1 10272339 343022179 /nfs/dbraw/zinc/02/21/79/343022179.db2.gz BJDVHKDTPXZGEZ-UHFFFAOYSA-N 0 0 160.180 1.175 50 0 in-vitro ADAARN CNC(=O)NCc1cccs1 9875481 343022191 /nfs/dbraw/zinc/02/21/91/343022191.db2.gz YMNUVVAEVVKZII-UHFFFAOYSA-N 0 0 170.237 1.177 50 0 ADAARN CC[C@H](C)Oc1ccc(C(N)=O)cc1 10470030 343022227 /nfs/dbraw/zinc/02/22/27/343022227.db2.gz RCTCFCCLPKJVCZ-QMMMGPOBSA-N 0 0 193.246 1.963 50 0 ADAARN CCC[NH2+]Cc1ccc(C(=O)[O-])cc1 10474792 343022400 /nfs/dbraw/zinc/02/24/00/343022400.db2.gz NDOMGDDUFBSBSM-UHFFFAOYSA-N 0 0 193.246 1.884 50 0 ADAARN Cc1nc2sccn2c1CO 11535686 343022430 /nfs/dbraw/zinc/02/24/30/343022430.db2.gz RNCFSVSYFCIZPM-UHFFFAOYSA-N 0 0 168.221 1.197 50 0 ADAARN Cc1nc2cc(CO)ccc2n1C 11535789 343022450 /nfs/dbraw/zinc/02/24/50/343022450.db2.gz DTWCONPNVHZPJS-UHFFFAOYSA-N 0 0 176.219 1.374 50 0 ADAARN CCCCN(C)c1ccc(N)cn1 11568724 343022477 /nfs/dbraw/zinc/02/24/77/343022477.db2.gz PQDCVFJQYKDZFQ-UHFFFAOYSA-N 0 0 179.267 1.900 50 0 ADAARN Cc1ccc(C(=O)NC[C@@H](C)O)cc1 10773253 343022546 /nfs/dbraw/zinc/02/25/46/343022546.db2.gz NHVKSUKFAMAWSE-SECBINFHSA-N 0 0 193.246 1.106 50 0 ADAARN Cc1ccc(C(=O)NC[C@H](C)O)cc1 10773264 343022558 /nfs/dbraw/zinc/02/25/58/343022558.db2.gz NHVKSUKFAMAWSE-VIFPVBQESA-N 0 0 193.246 1.106 50 0 ADAARN Cc1cc(C)[n+]2[n-]c(=S)sc2n1 11525732 343022609 /nfs/dbraw/zinc/02/26/09/343022609.db2.gz JQJIIAGVULRAON-UHFFFAOYSA-O 0 0 198.296 1.182 50 0 ADAARN Cc1n[nH]c(=O)c2ccccc12 11025508 343022612 /nfs/dbraw/zinc/02/26/12/343022612.db2.gz QRNVHFPDZAZUGX-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1nc2sccn2c1C=O 11535677 343022618 /nfs/dbraw/zinc/02/26/18/343022618.db2.gz MCWDDAAVFNMHKO-UHFFFAOYSA-N 0 0 166.205 1.517 50 0 in-vitro ADAARN Cc1cnc([C@@H](C)N)o1 11587085 343022884 /nfs/dbraw/zinc/02/28/84/343022884.db2.gz BCZCRYDWZCGWIP-RXMQYKEDSA-N 0 0 126.159 1.003 50 0 in-vitro ADAARN C[C@H](N)c1nnc(-c2ccccc2)o1 11586077 343022972 /nfs/dbraw/zinc/02/29/72/343022972.db2.gz VGJUTEOWTIPELS-ZETCQYMHSA-N 0 0 189.218 1.756 50 0 ADAARN Cc1ccnnc1Cl 15444620 343042094 /nfs/dbraw/zinc/04/20/94/343042094.db2.gz JUCXIWZFENGFJP-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1cc2ccccc2[nH]c1=NN 11633989 343023934 /nfs/dbraw/zinc/02/39/34/343023934.db2.gz XECUAQMMBPDLGM-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 in-vitro ADAARN CCC(=O)Nc1ccccn1 11638280 343023962 /nfs/dbraw/zinc/02/39/62/343023962.db2.gz DCGZZKDVNPMJHZ-UHFFFAOYSA-N 0 0 150.181 1.430 50 0 ADAARN CN(CCO)C(=O)C1CCCCC1 11639164 343024007 /nfs/dbraw/zinc/02/40/07/343024007.db2.gz KRGDEQILEABYMI-UHFFFAOYSA-N 0 0 185.267 1.017 50 0 ADAARN Cc1cccc2[nH]c([C@@H](C)O)nc12 11735016 343024038 /nfs/dbraw/zinc/02/40/38/343024038.db2.gz GTSGFORZWHBFHR-SSDOTTSWSA-N 0 0 176.219 1.925 50 0 in-vitro ADAARN CCC(=O)Nc1noc2ncccc12 11694947 343024100 /nfs/dbraw/zinc/02/41/00/343024100.db2.gz LPKYLYQRZGIMAL-UHFFFAOYSA-N 0 0 191.190 1.571 50 0 ADAARN CC1CC[NH+]([C@H](C(=O)[O-])C(C)C)CC1 11799288 343024427 /nfs/dbraw/zinc/02/44/27/343024427.db2.gz OMBUQXYIMLNQSA-JTQLQIEISA-N 0 0 199.294 1.828 50 0 in-vitro ADAARN CC1CC[NH+]([C@@H](C)C(=O)[O-])CC1 11798378 343024441 /nfs/dbraw/zinc/02/44/41/343024441.db2.gz QDYWNGCMPWBBLI-QMMMGPOBSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2ncccc12 11757517 343024557 /nfs/dbraw/zinc/02/45/57/343024557.db2.gz UYGZBDXIEDQOTH-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 ADAARN C[C@H]1C[C@@H](C)C[N@H+](CC(=O)[O-])C1 11798103 343024460 /nfs/dbraw/zinc/02/44/60/343024460.db2.gz WCQUMQKXPXSKSM-OCAPTIKFSA-N 0 0 171.240 1.049 50 0 ADAARN C[C@H]1C[C@H](C)C[NH+](CC(=O)[O-])C1 11798104 343024497 /nfs/dbraw/zinc/02/44/97/343024497.db2.gz WCQUMQKXPXSKSM-YUMQZZPRSA-N 0 0 171.240 1.049 50 0 ADAARN C[N@H+](CCC(=O)[O-])Cc1ccccc1 11798624 343024503 /nfs/dbraw/zinc/02/45/03/343024503.db2.gz PYZWKFUBWBLIAN-UHFFFAOYSA-N 0 0 193.246 1.593 50 0 in-vitro ADAARN CC1CC[NH+]([C@H](C)C(=O)[O-])CC1 11798380 343024532 /nfs/dbraw/zinc/02/45/32/343024532.db2.gz QDYWNGCMPWBBLI-MRVPVSSYSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CN1CCCc2cccc(N)c21 11737043 343024554 /nfs/dbraw/zinc/02/45/54/343024554.db2.gz VJEBUWIOOXEPJG-UHFFFAOYSA-N 0 0 162.236 1.651 50 0 ADAARN CCC[NH+](CCC)CC(=O)[O-] 11798240 343024606 /nfs/dbraw/zinc/02/46/06/343024606.db2.gz KSRBEBKFXYLKHC-UHFFFAOYSA-N 0 0 159.229 1.193 50 0 ADAARN CCn1ncc2ccc(N)cc21 11757212 343024609 /nfs/dbraw/zinc/02/46/09/343024609.db2.gz ODMRWSSWTARSNS-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN Cc1cc(O)c2c(c1)OCC2=O 11764641 343024634 /nfs/dbraw/zinc/02/46/34/343024634.db2.gz SKTYUPHFRCASKQ-UHFFFAOYSA-N 0 0 164.160 1.276 50 0 ADAARN Cc1nc(Cl)nc(Cl)c1N 11804337 343025010 /nfs/dbraw/zinc/02/50/10/343025010.db2.gz FDMMHWIFYCXEOF-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 in-vitro ADAARN Cc1cc(C)c(N)c(Cl)n1 11803986 343025130 /nfs/dbraw/zinc/02/51/30/343025130.db2.gz PDPCDUNCJYNCDR-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN CCCCSc1nc(N)cc(=O)[nH]1 11847487 343025166 /nfs/dbraw/zinc/02/51/66/343025166.db2.gz BYKCMDUPGDVVKB-UHFFFAOYSA-N 0 0 199.279 1.244 50 0 in-vitro ADAARN Cc1cc(=O)c2cccc(O)c2[nH]1 11848536 343025458 /nfs/dbraw/zinc/02/54/58/343025458.db2.gz BLXLDINMROIPTE-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 in-vitro ADAARN CC1CC[NH+](CCCC(=O)[O-])CC1 11863606 343025513 /nfs/dbraw/zinc/02/55/13/343025513.db2.gz NFINUZCPZMEZBQ-UHFFFAOYSA-N 0 0 185.267 1.583 50 0 ADAARN C[C@H]1CCCC[N@H+]1[C@@H](C)C(=O)[O-] 11864321 343025644 /nfs/dbraw/zinc/02/56/44/343025644.db2.gz XTWLLIPDGZRPDD-YUMQZZPRSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN C[C@H](C(=O)[O-])[N@H+](C)C1CCCCC1 11864719 343025689 /nfs/dbraw/zinc/02/56/89/343025689.db2.gz WTDHSXGBDZBWAW-MRVPVSSYSA-N 0 0 185.267 1.724 50 0 ADAARN CC1(C)CC(=O)CC(C)(C)O1 17419135 343046677 /nfs/dbraw/zinc/04/66/77/343046677.db2.gz NOGFHTGYPKWWRX-UHFFFAOYSA-N 0 0 156.225 1.923 50 0 ADAARN Cc1cccc(-c2cc(N)n(C)n2)c1 11851207 343025704 /nfs/dbraw/zinc/02/57/04/343025704.db2.gz XVOOZJIULYUGJX-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN Cc1ccc(-c2cc(N)n(C)n2)cc1 11851208 343025727 /nfs/dbraw/zinc/02/57/27/343025727.db2.gz GTMIYUPNSLVGLF-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN C[N@H+](CCC(=O)[O-])C1CCCCC1 11862972 343025738 /nfs/dbraw/zinc/02/57/38/343025738.db2.gz KDWYJFLCPZFYFB-UHFFFAOYSA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN Cc1ccccc1-c1cc(N)n(C)n1 11851206 343025811 /nfs/dbraw/zinc/02/58/11/343025811.db2.gz CEOIFZZTYWRZLD-UHFFFAOYSA-N 0 0 187.246 1.978 50 0 in-vitro ADAARN CC1(C)CC(O)CC(C)(C)O1 17418740 343046776 /nfs/dbraw/zinc/04/67/76/343046776.db2.gz DWCANAGJFMTPNA-UHFFFAOYSA-N 0 0 158.241 1.715 50 0 in-vitro ADAARN Cc1nc([C@@H](C)[NH3+])sc1C(=O)[O-] 11887513 343026069 /nfs/dbraw/zinc/02/60/69/343026069.db2.gz SPOQCHQIRBRFHA-GSVOUGTGSA-N 0 0 186.236 1.169 50 0 ADAARN Cc1nc([C@H](C)[NH3+])sc1C(=O)[O-] 11887516 343026248 /nfs/dbraw/zinc/02/62/48/343026248.db2.gz SPOQCHQIRBRFHA-VKHMYHEASA-N 0 0 186.236 1.169 50 0 ADAARN Cc1ccc(N2CC[C@@H](CO)C2)cc1 11892766 343026482 /nfs/dbraw/zinc/02/64/82/343026482.db2.gz WUBNNMOTQRVBFC-LLVKDONJSA-N 0 0 191.274 1.814 50 0 ADAARN Cc1ccn(C(C)(C)C)n1 11920571 343026536 /nfs/dbraw/zinc/02/65/36/343026536.db2.gz MQSBVYINPUYVMT-UHFFFAOYSA-N 0 0 138.214 1.947 50 0 in-vitro ADAARN Cc1ccc(-n2nccc2N)cc1 11919433 343026636 /nfs/dbraw/zinc/02/66/36/343026636.db2.gz VDMMBTKYMRHQCI-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1nccn1-c1ncccc1N 11919531 343026666 /nfs/dbraw/zinc/02/66/66/343026666.db2.gz SVLWMKWPISCOSN-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN CCC(CC)n1nccc1N 11920594 343026678 /nfs/dbraw/zinc/02/66/78/343026678.db2.gz QBYQURHAANTNOY-UHFFFAOYSA-N 0 0 153.229 1.826 50 0 in-vitro ADAARN C[N@H+](CC(=O)[O-])C1CCCCC1 11953350 343026930 /nfs/dbraw/zinc/02/69/30/343026930.db2.gz GLFNIJSJZLSPEH-UHFFFAOYSA-N 0 0 171.240 1.336 50 0 ADAARN CCc1nnc(Br)s1 11920181 343026738 /nfs/dbraw/zinc/02/67/38/343026738.db2.gz PZTSIRIHHWRTPI-UHFFFAOYSA-N 0 0 193.069 1.863 50 0 in-vitro ADAARN Cc1cccc(N2CC[C@@H](CO)C2)c1 11892760 343026834 /nfs/dbraw/zinc/02/68/34/343026834.db2.gz ILOALEZDEBPSJI-LLVKDONJSA-N 0 0 191.274 1.814 50 0 ADAARN C[C@H](C(=O)[O-])[NH+]1CCCCCC1 11954620 343026984 /nfs/dbraw/zinc/02/69/84/343026984.db2.gz PVFHNKAOCOVFKO-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@H]1C[C@H](C)C[NH+](CCC(=O)[O-])C1 11948602 343027081 /nfs/dbraw/zinc/02/70/81/343027081.db2.gz RQIXPCWJVZXUSA-IUCAKERBSA-N 0 0 185.267 1.439 50 0 ADAARN CC(C)[C@@H](C(=O)[O-])[NH+]1CCCC1 11946091 343027104 /nfs/dbraw/zinc/02/71/04/343027104.db2.gz XXAWWQYJXDAKIM-QMMMGPOBSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC[C@@H]1CCCC[N@@H+]1CCC(=O)[O-] 11946828 343027112 /nfs/dbraw/zinc/02/71/12/343027112.db2.gz OCIPTNURWBXMGQ-SECBINFHSA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN C[C@H]1CCC[N@@H+]([C@@H](C)C(=O)[O-])C1 11953966 343027145 /nfs/dbraw/zinc/02/71/45/343027145.db2.gz OCZRLJCNPUUQIX-YUMQZZPRSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC(C)[C@H](C(=O)[O-])[NH+]1CCCCC1 11951162 343027170 /nfs/dbraw/zinc/02/71/70/343027170.db2.gz MATCBYZVZBSHKR-SECBINFHSA-N 0 0 185.267 1.582 50 0 in-vitro ADAARN CC[C@H]1CCCC[N@@H+]1[C@@H](C)C(=O)[O-] 11955870 343027179 /nfs/dbraw/zinc/02/71/79/343027179.db2.gz XMCZWDMTMFJNEP-IUCAKERBSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@H]1C[C@@H](C)C[N@H+]([C@@H](C)C(=O)[O-])C1 11956527 343027223 /nfs/dbraw/zinc/02/72/23/343027223.db2.gz YNLZNXGLZDYWPC-YIZRAAEISA-N 0 0 185.267 1.437 50 0 ADAARN C[C@H]1C[C@@H](C)C[N@H+](CCC(=O)[O-])C1 11948601 343027241 /nfs/dbraw/zinc/02/72/41/343027241.db2.gz RQIXPCWJVZXUSA-DTORHVGOSA-N 0 0 185.267 1.439 50 0 ADAARN CC[C@H]1CCCC[N@@H+]1CCC(=O)[O-] 11946835 343027257 /nfs/dbraw/zinc/02/72/57/343027257.db2.gz OCIPTNURWBXMGQ-VIFPVBQESA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN CC[C@@H]1CCCC[N@@H+]1[C@@H](C)C(=O)[O-] 11955863 343027322 /nfs/dbraw/zinc/02/73/22/343027322.db2.gz XMCZWDMTMFJNEP-DTWKUNHWSA-N 0 0 185.267 1.724 50 0 ADAARN CC(C)[C@@H](C(=O)[O-])[NH+]1CCCCC1 11951165 343027336 /nfs/dbraw/zinc/02/73/36/343027336.db2.gz MATCBYZVZBSHKR-VIFPVBQESA-N 0 0 185.267 1.582 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](C)[NH+]1CCC(=O)[O-] 11958170 343027662 /nfs/dbraw/zinc/02/76/62/343027662.db2.gz KLFBXOOZFAFSOP-IUCAKERBSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@H]1CCC[C@@H](C)[N@@H+]1CCC(=O)[O-] 11958168 343027765 /nfs/dbraw/zinc/02/77/65/343027765.db2.gz KLFBXOOZFAFSOP-DTORHVGOSA-N 0 0 185.267 1.724 50 0 ADAARN Cc1ccc(O[C@@H](C)C(N)=O)cc1C 12137876 343028217 /nfs/dbraw/zinc/02/82/17/343028217.db2.gz VSLXOVLUFAEKNH-VIFPVBQESA-N 0 0 193.246 1.556 50 0 in-vitro ADAARN Cc1cccc(C[C@@H](C[NH3+])C(=O)[O-])c1 11979071 343028110 /nfs/dbraw/zinc/02/81/10/343028110.db2.gz NVVUQCOXDWSPAD-JTQLQIEISA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN C[C@](C[NH3+])(Cc1cccs1)C(=O)[O-] 11979368 343028120 /nfs/dbraw/zinc/02/81/20/343028120.db2.gz CRDZLKQZIGDQCF-SECBINFHSA-N 0 0 199.275 1.340 50 0 ADAARN Cc1ccc(C[C@@H](C[NH3+])C(=O)[O-])cc1 11979083 343028171 /nfs/dbraw/zinc/02/81/71/343028171.db2.gz VAVGSOFCGOOZRH-JTQLQIEISA-N 0 0 193.246 1.197 50 0 ADAARN CC(C)NC(=O)c1ccc(N)cc1 12138676 343028175 /nfs/dbraw/zinc/02/81/75/343028175.db2.gz MTCRMEXPYUBMTJ-UHFFFAOYSA-N 0 0 178.235 1.407 50 0 in-vitro ADAARN CC(C)NC(=O)c1cccc(N)c1 12138096 343028191 /nfs/dbraw/zinc/02/81/91/343028191.db2.gz GYXJWWPQRQOJRM-UHFFFAOYSA-N 0 0 178.235 1.407 50 0 in-vitro ADAARN Cc1cccc(C[C@H](C[NH3+])C(=O)[O-])c1 11979079 343028299 /nfs/dbraw/zinc/02/82/99/343028299.db2.gz NVVUQCOXDWSPAD-SNVBAGLBSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN CNC(=O)COc1ccc(C)cc1 12137481 343028308 /nfs/dbraw/zinc/02/83/08/343028308.db2.gz GVRLUVITUZCBGF-UHFFFAOYSA-N 0 0 179.219 1.120 50 0 ADAARN CNC(=O)COc1ccccc1C 12137618 343028362 /nfs/dbraw/zinc/02/83/62/343028362.db2.gz PJPUZWDCBFNFAY-UHFFFAOYSA-N 0 0 179.219 1.120 50 0 ADAARN Cc1[nH]nc2ncccc12 12336552 343028378 /nfs/dbraw/zinc/02/83/78/343028378.db2.gz STHBHEYNLYNJAM-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN C[C@H]1c2cnccc2C[C@H]1O 12153445 343028380 /nfs/dbraw/zinc/02/83/80/343028380.db2.gz IOIGOIPHPUCFOB-IMTBSYHQSA-N 0 0 149.193 1.102 50 0 endogenous,in-man ADAARN C[C@H](Oc1ccc(F)cc1)C(N)=O 12138009 343028398 /nfs/dbraw/zinc/02/83/98/343028398.db2.gz BJYWRJHZUGUFME-LURJTMIESA-N 0 0 183.182 1.078 50 0 ADAARN CCCNC(=O)c1cccc(N)c1 12138136 343028461 /nfs/dbraw/zinc/02/84/61/343028461.db2.gz XNOMKEXWIOBSHC-UHFFFAOYSA-N 0 0 178.235 1.409 50 0 in-vitro ADAARN CCCCNC(=O)c1ccc(N)cc1 12138063 343028463 /nfs/dbraw/zinc/02/84/63/343028463.db2.gz FLXMHAHQLCYFOI-UHFFFAOYSA-N 0 0 192.262 1.799 50 0 in-vitro ADAARN CC1(C)N(O)[C@H]2CCCC[C@H]2N1O 12341657 343028605 /nfs/dbraw/zinc/02/86/05/343028605.db2.gz GARLUZCXIHBTGN-OCAPTIKFSA-N 0 0 186.255 1.430 50 0 ADAARN C[C@H](O)c1cccc([C@@H](C)O)n1 12341526 343028615 /nfs/dbraw/zinc/02/86/15/343028615.db2.gz WLWCQBOYVAIZMF-KNVOCYPGSA-N 0 0 167.208 1.188 50 0 ADAARN Cc1nn(CC(F)(F)F)cc1C=O 12357568 343028619 /nfs/dbraw/zinc/02/86/19/343028619.db2.gz XSNKZBNXUKQTEN-UHFFFAOYSA-N 0 0 192.140 1.566 50 0 ADAARN Cc1nn(C(C)C)cc1C=O 12357817 343028621 /nfs/dbraw/zinc/02/86/21/343028621.db2.gz BHBXFMBLZVNXDT-UHFFFAOYSA-N 0 0 152.197 1.585 50 0 in-vitro ADAARN Cc1ccc2nsnc2c1N 12341746 343028666 /nfs/dbraw/zinc/02/86/66/343028666.db2.gz HREWQZHLWPVDGL-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 in-vitro ADAARN Cc1nccn1-c1ccc(F)cc1N 12357650 343028676 /nfs/dbraw/zinc/02/86/76/343028676.db2.gz LBBDPBFLKPKIJG-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN CCn1nc(C(F)(F)F)cc1N 12357880 343028735 /nfs/dbraw/zinc/02/87/35/343028735.db2.gz YDFCCCLIEFCYFW-UHFFFAOYSA-N 0 0 179.145 1.504 50 0 ADAARN Cc1ccn2ccnc2c1 12356995 343028744 /nfs/dbraw/zinc/02/87/44/343028744.db2.gz IQDUNRGHZFBKLT-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 in-vitro ADAARN CCn1nccc1C 12357562 343028756 /nfs/dbraw/zinc/02/87/56/343028756.db2.gz DFWJXJSHIXFLHJ-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 ADAARN Cc1cc(C)n2ccnc2n1 12357306 343028759 /nfs/dbraw/zinc/02/87/59/343028759.db2.gz VMWWUVCUTYZCAI-UHFFFAOYSA-N 0 0 147.181 1.346 50 0 ADAARN CC(C)Cn1ccc(N)n1 12357776 343028810 /nfs/dbraw/zinc/02/88/10/343028810.db2.gz HJCHYUULDNBCKE-UHFFFAOYSA-N 0 0 139.202 1.121 50 0 ADAARN Cc1nn(CCCO)c(C)c1Cl 12357734 343028823 /nfs/dbraw/zinc/02/88/23/343028823.db2.gz NKCWMHKGZVSXPB-UHFFFAOYSA-N 0 0 188.658 1.536 50 0 ADAARN C[C@H](O)c1ccc([C@@H](C)O)cc1 12341424 343028831 /nfs/dbraw/zinc/02/88/31/343028831.db2.gz BHCGGVIVFXWATI-OCAPTIKFSA-N 0 0 166.220 1.793 50 0 ADAARN Cc1c(Cl)cnn1CCCO 12357732 343028850 /nfs/dbraw/zinc/02/88/50/343028850.db2.gz GZAPLCBSGXXEOD-UHFFFAOYSA-N 0 0 174.631 1.227 50 0 ADAARN Cc1cnc(Cl)c(C)n1 12370905 343029659 /nfs/dbraw/zinc/02/96/59/343029659.db2.gz BTGGHNHGPURMEO-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN Cc1noc(-c2cccc(C=O)c2)n1 12370385 343029053 /nfs/dbraw/zinc/02/90/53/343029053.db2.gz YUNJEYQSCYYAEF-UHFFFAOYSA-N 0 0 188.186 1.858 50 0 in-vitro ADAARN Cc1nccn1-c1cccc(N)c1 12370673 343029072 /nfs/dbraw/zinc/02/90/72/343029072.db2.gz ZDHNDCMKVXWWLA-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1noc(-c2ccc(CO)cc2)n1 12370448 343029137 /nfs/dbraw/zinc/02/91/37/343029137.db2.gz OFHPDFFUEDRYNK-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 ADAARN Cc1nccn1-c1ccccc1N 12370669 343029176 /nfs/dbraw/zinc/02/91/76/343029176.db2.gz LLSZMUSXQITSSJ-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1ccc(F)c(N)c1F 12359260 343029234 /nfs/dbraw/zinc/02/92/34/343029234.db2.gz ZMNJSSZHDRBGNN-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN CN1CCc2cc(N)ccc21 12370604 343029239 /nfs/dbraw/zinc/02/92/39/343029239.db2.gz JYSFDZGGGCGZGO-UHFFFAOYSA-N 0 0 148.209 1.261 50 0 in-vitro ADAARN Cc1ccc(N)c(F)c1F 12359276 343029252 /nfs/dbraw/zinc/02/92/52/343029252.db2.gz HMDHQYKNBZEFTH-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN Cc1nc(-c2ccc(N)cc2)no1 12370210 343029288 /nfs/dbraw/zinc/02/92/88/343029288.db2.gz GXOWTIUKDYSZKJ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1ccoc1CO 12370518 343029394 /nfs/dbraw/zinc/02/93/94/343029394.db2.gz WXEPXQSJJAEGFO-UHFFFAOYSA-N 0 0 112.128 1.080 50 0 in-vitro ADAARN CC(C)c1cc(N)n[nH]1 12359789 343029397 /nfs/dbraw/zinc/02/93/97/343029397.db2.gz INSBBZDRQQVATI-UHFFFAOYSA-N 0 0 125.175 1.115 50 0 in-vitro ADAARN Cc1nnc(-c2ccccn2)nc1C 12360065 343029448 /nfs/dbraw/zinc/02/94/48/343029448.db2.gz NAFPPMVYCAHBAY-UHFFFAOYSA-N 0 0 186.218 1.550 50 0 ADAARN Cc1cc(N)n(-c2ccccc2F)n1 12394779 343029561 /nfs/dbraw/zinc/02/95/61/343029561.db2.gz RQYDXGHWIAGQMR-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1cnn(-c2ccc(F)cc2N)c1 12395383 343029562 /nfs/dbraw/zinc/02/95/62/343029562.db2.gz CRGKEWUUQNSPHF-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN CC[C@H](C)n1c(N)cc(=O)[nH]c1=S 12394988 343029564 /nfs/dbraw/zinc/02/95/64/343029564.db2.gz GAXKBENAAHVDDW-YFKPBYRVSA-N 0 0 199.279 1.459 50 0 ADAARN Cc1nn(CC(F)F)c(C)c1N 12395184 343029569 /nfs/dbraw/zinc/02/95/69/343029569.db2.gz GXNTVPFENMPTAT-UHFFFAOYSA-N 0 0 175.182 1.347 50 0 ADAARN Cc1ccn(CC(C)C)n1 12395152 343029574 /nfs/dbraw/zinc/02/95/74/343029574.db2.gz LHMILYUDNHGBSX-UHFFFAOYSA-N 0 0 138.214 1.848 50 0 ADAARN Cc1nn(CC(F)F)cc1C=O 12395188 343029612 /nfs/dbraw/zinc/02/96/12/343029612.db2.gz RRPHHACJFVLJAU-UHFFFAOYSA-N 0 0 174.150 1.269 50 0 in-vitro ADAARN CC(C)Cn1cc(C=O)cn1 12395547 343029617 /nfs/dbraw/zinc/02/96/17/343029617.db2.gz HOPKSBAEUKMTHH-UHFFFAOYSA-N 0 0 152.197 1.352 50 0 in-vitro ADAARN CC(C)n1c(N)cc(=O)[nH]c1=S 12394984 343029622 /nfs/dbraw/zinc/02/96/22/343029622.db2.gz YDNRNRHWIJXOBO-UHFFFAOYSA-N 0 0 185.252 1.069 50 0 ADAARN CC[C@H](C)n1nccc1C(=O)OC 12395667 343029625 /nfs/dbraw/zinc/02/96/25/343029625.db2.gz ABRODKQDHKIDMD-ZETCQYMHSA-N 0 0 182.223 1.641 50 0 ADAARN Cc1cnn(-c2ncccc2N)c1 12395446 343029633 /nfs/dbraw/zinc/02/96/33/343029633.db2.gz RLAZQUMEYYSOOT-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN C[C@H](Oc1ccccc1Cl)C(N)=O 12380311 343029639 /nfs/dbraw/zinc/02/96/39/343029639.db2.gz QHBZNQNBFUIDQR-LURJTMIESA-N 0 0 199.637 1.593 50 0 ADAARN Cc1cc(N)nn1CC(F)F 12395182 343029645 /nfs/dbraw/zinc/02/96/45/343029645.db2.gz LLXBIIRIFIDKLB-UHFFFAOYSA-N 0 0 161.155 1.039 50 0 ADAARN Cc1nccn1-c1ccc(N)cc1F 12395403 343029663 /nfs/dbraw/zinc/02/96/63/343029663.db2.gz FHACCHDMXPSXTB-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1cnn(-c2ccc(N)cc2F)c1 12395405 343029667 /nfs/dbraw/zinc/02/96/67/343029667.db2.gz ZOCYAVCCCBDDCL-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN CCn1nc(C)c(-c2cc[nH]n2)c1C 12394522 343029707 /nfs/dbraw/zinc/02/97/07/343029707.db2.gz HQCVXKFAIQCKNG-UHFFFAOYSA-N 0 0 190.250 1.910 50 0 ADAARN Cc1cc(N)nn1CC(F)(F)F 12395180 343029712 /nfs/dbraw/zinc/02/97/12/343029712.db2.gz KTWXVQOHLGSELI-UHFFFAOYSA-N 0 0 179.145 1.336 50 0 in-vitro ADAARN CC[C@H](C)n1ccc(C(=O)OC)n1 12395671 343029714 /nfs/dbraw/zinc/02/97/14/343029714.db2.gz OLDSMJHKXUWGBW-ZETCQYMHSA-N 0 0 182.223 1.641 50 0 ADAARN C[C@H](NC(=O)C1CCC1)[C@@H]1CCCO1 12383248 343029726 /nfs/dbraw/zinc/02/97/26/343029726.db2.gz ARJGGEBMIWOUIW-WPRPVWTQSA-N 0 0 197.278 1.470 50 0 ADAARN Cc1c(C)c2sc(=O)[nH]c2[nH]c1=O 12372252 343029730 /nfs/dbraw/zinc/02/97/30/343029730.db2.gz IAIWFHOPQVQHSM-UHFFFAOYSA-N 0 0 196.231 1.307 50 0 ADAARN C[C@H](CC(N)=S)n1cccn1 12394399 343029741 /nfs/dbraw/zinc/02/97/41/343029741.db2.gz FKQSAQQUIFVYHF-ZCFIWIBFSA-N 0 0 169.253 1.120 50 0 ADAARN Cc1ccn(C[C@@H](C)C(N)=S)n1 12394395 343029763 /nfs/dbraw/zinc/02/97/63/343029763.db2.gz GKVVATWWOYIQOK-ZCFIWIBFSA-N 0 0 183.280 1.114 50 0 ADAARN C[C@H](NC(=O)C1CCC1)[C@H]1CCCO1 12383250 343029766 /nfs/dbraw/zinc/02/97/66/343029766.db2.gz ARJGGEBMIWOUIW-WCBMZHEXSA-N 0 0 197.278 1.470 50 0 ADAARN CC(C)Cn1cccn1 12395518 343029770 /nfs/dbraw/zinc/02/97/70/343029770.db2.gz HGZORUNWJQFEJI-UHFFFAOYSA-N 0 0 124.187 1.539 50 0 in-vitro ADAARN CC(C)[NH+]1CCC(=CC(=O)[O-])CC1 12382462 343029771 /nfs/dbraw/zinc/02/97/71/343029771.db2.gz OXECRASWEMYURX-UHFFFAOYSA-N 0 0 183.251 1.502 50 0 in-vitro ADAARN Cc1ccn(CC(F)F)n1 12395855 343029783 /nfs/dbraw/zinc/02/97/83/343029783.db2.gz SCFFDUFEEHNHKI-UHFFFAOYSA-N 0 0 146.140 1.457 50 0 ADAARN CC(C)[NH+]1CCC(CC(=O)[O-])CC1 12382464 343029803 /nfs/dbraw/zinc/02/98/03/343029803.db2.gz AZDHNNPGNMJACJ-UHFFFAOYSA-N 0 0 185.267 1.582 50 0 in-vitro ADAARN Cc1cc(C)n(C[C@@H](C)C(N)=S)n1 12394404 343029805 /nfs/dbraw/zinc/02/98/05/343029805.db2.gz UHJWTAJUINNKGR-ZCFIWIBFSA-N 0 0 197.307 1.422 50 0 ADAARN Cc1ccn(C[C@H](C)C(N)=S)n1 12394393 343029820 /nfs/dbraw/zinc/02/98/20/343029820.db2.gz GKVVATWWOYIQOK-LURJTMIESA-N 0 0 183.280 1.114 50 0 ADAARN Cc1cccc(C[C@H](C)O)n1 12397653 343029972 /nfs/dbraw/zinc/02/99/72/343029972.db2.gz UXBJKXQFCAWOHW-QMMMGPOBSA-N 0 0 151.209 1.313 50 0 ADAARN CCn1nc(N)cc1C1CC1 12398043 343029977 /nfs/dbraw/zinc/02/99/77/343029977.db2.gz APYVQYYSQIBHCE-UHFFFAOYSA-N 0 0 151.213 1.363 50 0 in-vitro ADAARN Cc1c(C=O)cnn1CC(F)F 12396451 343029996 /nfs/dbraw/zinc/02/99/96/343029996.db2.gz IQKJBYHILYZTKO-UHFFFAOYSA-N 0 0 174.150 1.269 50 0 in-vitro ADAARN Cc1nn(C2CCCC2)cc1N 12397997 343030001 /nfs/dbraw/zinc/03/00/01/343030001.db2.gz SZEXBIJAJQZYQX-UHFFFAOYSA-N 0 0 165.240 1.889 50 0 ADAARN CCc1c(C=O)cnn1CC 12397105 343030011 /nfs/dbraw/zinc/03/00/11/343030011.db2.gz WZSLDFAVVOZBER-UHFFFAOYSA-N 0 0 152.197 1.278 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)n(C)n1 12395909 343030014 /nfs/dbraw/zinc/03/00/14/343030014.db2.gz ZXQWSYDWLBEQBS-UHFFFAOYSA-N 0 0 164.130 1.747 50 0 ADAARN CCC(=O)c1cnn(CC)c1 12396287 343030016 /nfs/dbraw/zinc/03/00/16/343030016.db2.gz ZQBWWFPNTBJMLG-UHFFFAOYSA-N 0 0 152.197 1.496 50 0 ADAARN CC1=CC(=O)N(C2CCCCC2)C1=O 12396615 343030020 /nfs/dbraw/zinc/03/00/20/343030020.db2.gz XXLSBWLCDXNJAQ-UHFFFAOYSA-N 0 0 193.246 1.634 50 0 in-vitro ADAARN CCn1nc(N)cc1C(F)(F)F 12397311 343030025 /nfs/dbraw/zinc/03/00/25/343030025.db2.gz NGWHXPNZMALGFN-UHFFFAOYSA-N 0 0 179.145 1.504 50 0 in-vitro ADAARN CC1=CC(=O)N(C2CCCC2)C1=O 12396617 343030035 /nfs/dbraw/zinc/03/00/35/343030035.db2.gz VJGCCFQIMAAKCO-UHFFFAOYSA-N 0 0 179.219 1.244 50 0 in-vitro ADAARN Cc1ccnn1CC(C)C 12396675 343030040 /nfs/dbraw/zinc/03/00/40/343030040.db2.gz PXTRUYSGAWGMAK-UHFFFAOYSA-N 0 0 138.214 1.848 50 0 ADAARN CC(C)n1cc(C=O)cn1 12396620 343030067 /nfs/dbraw/zinc/03/00/67/343030067.db2.gz JTOWCZGTZBCRNY-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 in-vitro ADAARN CCC(=O)c1cnn(C)c1 12396421 343030094 /nfs/dbraw/zinc/03/00/94/343030094.db2.gz SAWHUKVXJMOLKI-UHFFFAOYSA-N 0 0 138.170 1.013 50 0 in-vitro ADAARN CC[C@@H](C)n1cc(C=O)cn1 12396707 343030110 /nfs/dbraw/zinc/03/01/10/343030110.db2.gz AULIHUMPHCEXEU-SSDOTTSWSA-N 0 0 152.197 1.667 50 0 in-vitro ADAARN Cc1cc(N)n(CC(F)F)n1 12396235 343030120 /nfs/dbraw/zinc/03/01/20/343030120.db2.gz KRNREOHSDUBUQR-UHFFFAOYSA-N 0 0 161.155 1.039 50 0 ADAARN CCCCn1nccc1C 12396445 343030137 /nfs/dbraw/zinc/03/01/37/343030137.db2.gz QZKNMFYEYYTECQ-UHFFFAOYSA-N 0 0 138.214 1.992 50 0 ADAARN CCn1ccc(C2CC2)n1 12396101 343030156 /nfs/dbraw/zinc/03/01/56/343030156.db2.gz XVWUFBYNBFOLHM-UHFFFAOYSA-N 0 0 136.198 1.780 50 0 ADAARN CCCCn1ccc(C)n1 12396443 343030162 /nfs/dbraw/zinc/03/01/62/343030162.db2.gz NPKLWPIQMIDMTM-UHFFFAOYSA-N 0 0 138.214 1.992 50 0 ADAARN CCc1ccnn1CC 12397117 343030173 /nfs/dbraw/zinc/03/01/73/343030173.db2.gz MJFHQVZSQGPXIW-UHFFFAOYSA-N 0 0 124.187 1.465 50 0 ADAARN CCC(=O)c1cn(C)nc1C 12396518 343030176 /nfs/dbraw/zinc/03/01/76/343030176.db2.gz XNCJJJHWMIIUPP-UHFFFAOYSA-N 0 0 152.197 1.321 50 0 ADAARN Cc1cc(Cl)nc2nn(C)cc12 12398073 343030190 /nfs/dbraw/zinc/03/01/90/343030190.db2.gz PKWZMAALBFVDLC-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 ADAARN CC[C@H](C)n1cccn1 12396648 343030200 /nfs/dbraw/zinc/03/02/00/343030200.db2.gz ZZPDXZNODFUVGZ-ZETCQYMHSA-N 0 0 124.187 1.854 50 0 ADAARN CCc1cc(C(F)(F)F)n[nH]1 12395948 343030231 /nfs/dbraw/zinc/03/02/31/343030231.db2.gz KCNZLFVWIBQNTR-UHFFFAOYSA-N 0 0 164.130 1.991 50 0 ADAARN CCn1nc(C2CC2)cc1C(=O)OC 12395999 343030238 /nfs/dbraw/zinc/03/02/38/343030238.db2.gz OPQQVOYFRLJEEH-UHFFFAOYSA-N 0 0 194.234 1.567 50 0 ADAARN Cc1n[nH]c2[nH]c(=O)cc(C(F)F)c12 12398515 343030385 /nfs/dbraw/zinc/03/03/85/343030385.db2.gz SGQLQUJVSPTQNZ-UHFFFAOYSA-N 0 0 199.160 1.497 50 0 ADAARN CC(C)c1cc[nH]n1 12398538 343030390 /nfs/dbraw/zinc/03/03/90/343030390.db2.gz ZICRALLMHKILDG-UHFFFAOYSA-N 0 0 110.160 1.533 50 0 in-vitro ADAARN CC(C)c1cc(CO)no1 12398374 343030454 /nfs/dbraw/zinc/03/04/54/343030454.db2.gz FUQOVKGUDYTDCX-UHFFFAOYSA-N 0 0 141.170 1.290 50 0 in-vitro ADAARN CC(C)c1cc(CO)on1 12399022 343030479 /nfs/dbraw/zinc/03/04/79/343030479.db2.gz VMKFKVLYULJWFN-UHFFFAOYSA-N 0 0 141.170 1.290 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(-n2cccc2)n1 12404530 343030613 /nfs/dbraw/zinc/03/06/13/343030613.db2.gz YLEPHDVXBJNASE-UHFFFAOYSA-N 0 0 175.191 1.281 50 0 in-vitro ADAARN CC1=NCC(=O)N1c1cccc(N)c1 12416809 343030940 /nfs/dbraw/zinc/03/09/40/343030940.db2.gz PMAXCNLMTHVMKW-UHFFFAOYSA-N 0 0 189.218 1.034 50 0 ADAARN Cc1ccc(F)c(NN)c1 12404926 343030967 /nfs/dbraw/zinc/03/09/67/343030967.db2.gz YHBPSIGQMXKGNP-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 in-vitro ADAARN Cc1ccc2c(c1)CC(=O)N2 12404790 343030992 /nfs/dbraw/zinc/03/09/92/343030992.db2.gz HXQDSHSATAEREW-UHFFFAOYSA-N 0 0 147.177 1.490 50 0 in-vitro ADAARN C[C@H]1CN(C(=O)C2CCC2)C[C@@H](C)O1 12417475 343031009 /nfs/dbraw/zinc/03/10/09/343031009.db2.gz HKODAXLTZSRZPW-DTORHVGOSA-N 0 0 197.278 1.422 50 0 ADAARN Cc1ccc(-c2c[nH]nc2N)cc1 12404893 343031030 /nfs/dbraw/zinc/03/10/30/343031030.db2.gz VNDBRCBZFIAMRE-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 in-vitro ADAARN C[C@H]1CN(c2cnns2)C[C@@H](C)O1 12408688 343031051 /nfs/dbraw/zinc/03/10/51/343031051.db2.gz LAKSIEWLQSAWDQ-KNVOCYPGSA-N 0 0 199.279 1.152 50 0 ADAARN Cc1cc(C)c2nc(N)[nH]c2n1 12446271 343031344 /nfs/dbraw/zinc/03/13/44/343031344.db2.gz ARWZSXPEMUKYIQ-UHFFFAOYSA-N 0 0 162.196 1.157 50 0 ADAARN Cc1ccc2cc(C=O)c(=O)[nH]c2c1 12437174 343031373 /nfs/dbraw/zinc/03/13/73/343031373.db2.gz CYCWXKDJRZUITF-UHFFFAOYSA-N 0 0 187.198 1.649 50 0 in-vitro ADAARN CC1=[NH+]Cc2ccccc2N1 12480705 343031376 /nfs/dbraw/zinc/03/13/76/343031376.db2.gz OMXVPPKIGHREJO-UHFFFAOYSA-N 0 0 146.193 1.840 50 0 in-vitro ADAARN C[C@H]([NH3+])c1nnc2n1CCCCC2 12505211 343031396 /nfs/dbraw/zinc/03/13/96/343031396.db2.gz WQCTXDFTGIHMRX-ZETCQYMHSA-N 0 0 180.255 1.024 50 0 ADAARN Cc1nc(CC(N)=S)cs1 12480970 343031411 /nfs/dbraw/zinc/03/14/11/343031411.db2.gz DIPOGENEJOSFDE-UHFFFAOYSA-N 0 0 172.278 1.280 50 0 in-vitro ADAARN CCn1cc[nH]c1=S 12505185 343031436 /nfs/dbraw/zinc/03/14/36/343031436.db2.gz MDMNGFFWUZNOSO-UHFFFAOYSA-N 0 0 128.200 1.566 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)[nH]c(=O)n1 12446237 343031483 /nfs/dbraw/zinc/03/14/83/343031483.db2.gz JOJJVSVFFPOKMJ-UHFFFAOYSA-N 0 0 178.113 1.097 50 0 in-vitro ADAARN CN1C=CC=C/C1=C\N=O 12503156 343031491 /nfs/dbraw/zinc/03/14/91/343031491.db2.gz JBKPUQTUERUYQE-VOTSOKGWSA-N 0 0 136.154 1.610 50 0 fda ADAARN Cc1nc(C2([NH3+])CCCC2)no1 12505437 343031497 /nfs/dbraw/zinc/03/14/97/343031497.db2.gz WBWODELEHXFUBD-UHFFFAOYSA-N 0 0 167.212 1.106 50 0 in-vitro ADAARN Cc1nc(Br)ccc1N 12496067 343031528 /nfs/dbraw/zinc/03/15/28/343031528.db2.gz UBTQJSZELCWGCN-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1[nH]c(=O)ccc1Br 12471887 343031536 /nfs/dbraw/zinc/03/15/36/343031536.db2.gz UJHCRBDEJPQFIA-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN C[C@]1(c2ccccc2)NN=C(N)S1 12762591 343031764 /nfs/dbraw/zinc/03/17/64/343031764.db2.gz UUXXEORWLAEGTM-VIFPVBQESA-N 0 0 193.275 1.425 50 0 ADAARN CC(C)NC(=O)c1cc(C2CC2)n[nH]1 12544298 343031820 /nfs/dbraw/zinc/03/18/20/343031820.db2.gz IPPBYKDDQZYSNH-UHFFFAOYSA-N 0 0 193.250 1.425 50 0 ADAARN CN(C)C(=O)c1n[nH]c2ccccc12 12535471 343031866 /nfs/dbraw/zinc/03/18/66/343031866.db2.gz MFKAAQVRMYIPBX-UHFFFAOYSA-N 0 0 189.218 1.265 50 0 ADAARN C[C@@]1(c2ccccc2)NN=C(N)S1 12762586 343031896 /nfs/dbraw/zinc/03/18/96/343031896.db2.gz UUXXEORWLAEGTM-SECBINFHSA-N 0 0 193.275 1.425 50 0 ADAARN Cc1ccc(-c2nnco2)cc1N 12506757 343032006 /nfs/dbraw/zinc/03/20/06/343032006.db2.gz DMEDWXKZKWPOGN-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 ADAARN Cc1ccc(NC(N)=S)c(F)c1 12505971 343032011 /nfs/dbraw/zinc/03/20/11/343032011.db2.gz GVJLDHXURKCRAT-UHFFFAOYSA-N 0 0 184.239 1.790 50 0 ADAARN C[C@H]1CCC[C@H](C)C12NC(=O)NC2=O 12505868 343032032 /nfs/dbraw/zinc/03/20/32/343032032.db2.gz ZOYJOBRRNSPAGZ-BQBZGAKWSA-N 0 0 196.250 1.021 50 0 ADAARN CNC(=O)CSC(C)(C)C 12909863 343032271 /nfs/dbraw/zinc/03/22/71/343032271.db2.gz XIBAHUJQLDCZCU-UHFFFAOYSA-N 0 0 161.270 1.264 50 0 ADAARN C[C@H](NC(=O)c1cnccn1)C1CC1 12852761 343032278 /nfs/dbraw/zinc/03/22/78/343032278.db2.gz NFONXZUQYKJLSA-ZETCQYMHSA-N 0 0 191.234 1.005 50 0 ADAARN Cc1cccc(O[C@H](C)C(N)=O)c1C 12919762 343032316 /nfs/dbraw/zinc/03/23/16/343032316.db2.gz SUQCZWLJVZQRPM-SECBINFHSA-N 0 0 193.246 1.556 50 0 ADAARN C[C@H](NC(=O)c1ccncc1)C1CC1 12847952 343032329 /nfs/dbraw/zinc/03/23/29/343032329.db2.gz ISBRAPLZYIAMQF-QMMMGPOBSA-N 0 0 190.246 1.610 50 0 ADAARN Cc1ccc(C(=O)N2CCC2)c(O)c1 12904541 343032359 /nfs/dbraw/zinc/03/23/59/343032359.db2.gz UHAFDBXWRHJALK-UHFFFAOYSA-N 0 0 191.230 1.547 50 0 ADAARN CC[C@]1(C)OC(=O)C=C1N1CCCC1 12860094 343032404 /nfs/dbraw/zinc/03/24/04/343032404.db2.gz VLUISYABFLRYEM-NSHDSACASA-N 0 0 195.262 1.692 50 0 ADAARN CCCCc1nc(CO)c[nH]1 12956117 343032453 /nfs/dbraw/zinc/03/24/53/343032453.db2.gz UZKBZGAMRJRWLR-UHFFFAOYSA-N 0 0 154.213 1.245 50 0 in-vitro ADAARN CNC(=O)c1ccc(Cl)nc1 12926590 343032462 /nfs/dbraw/zinc/03/24/62/343032462.db2.gz DEYOMDZKXMQLCF-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 in-vitro ADAARN Cc1ccc(CC(=O)NC2CC2)cc1 12919954 343032465 /nfs/dbraw/zinc/03/24/65/343032465.db2.gz LCCALKMJMJVVAE-UHFFFAOYSA-N 0 0 189.258 1.816 50 0 ADAARN Cc1ccc(O)c(C(=O)N2CCC2)c1 12928542 343032468 /nfs/dbraw/zinc/03/24/68/343032468.db2.gz VANVLWTTXRTSKF-UHFFFAOYSA-N 0 0 191.230 1.547 50 0 ADAARN CNC(=O)CSc1ccccc1F 12914103 343032472 /nfs/dbraw/zinc/03/24/72/343032472.db2.gz GFZQWJKWZRUSMV-UHFFFAOYSA-N 0 0 199.250 1.664 50 0 ADAARN C[C@H](Oc1ccc(Cl)cc1)C(N)=O 12937620 343032495 /nfs/dbraw/zinc/03/24/95/343032495.db2.gz GLBNTBLOLXXOFK-LURJTMIESA-N 0 0 199.637 1.593 50 0 ADAARN CNC(=O)COc1ccccc1Cl 12940366 343032505 /nfs/dbraw/zinc/03/25/05/343032505.db2.gz IZMCXIOSQBSNSD-UHFFFAOYSA-N 0 0 199.637 1.465 50 0 ADAARN Cc1cccc(Cn2nccc2N)c1 12879561 343032508 /nfs/dbraw/zinc/03/25/08/343032508.db2.gz ZUTBNCYKRWAETQ-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN Cc1ccc(-c2nnn(C)n2)cc1 12915318 343032520 /nfs/dbraw/zinc/03/25/20/343032520.db2.gz UMRGEIQLYJFADJ-UHFFFAOYSA-N 0 0 174.207 1.186 50 0 ADAARN Cc1cc(C)c2cc(C(N)=O)[nH]c2c1 12927469 343032541 /nfs/dbraw/zinc/03/25/41/343032541.db2.gz LNFFVGAJAFJKBT-UHFFFAOYSA-N 0 0 188.230 1.884 50 0 ADAARN Cc1ccc(C(=O)N2CCC2)cc1F 12926263 343032552 /nfs/dbraw/zinc/03/25/52/343032552.db2.gz JYQCRZFKAWZHQK-UHFFFAOYSA-N 0 0 193.221 1.980 50 0 ADAARN Cc1ccc(C(=O)NC2CC2)c(O)c1 12924786 343032631 /nfs/dbraw/zinc/03/26/31/343032631.db2.gz GGBCWZPZSFGIDL-UHFFFAOYSA-N 0 0 191.230 1.593 50 0 ADAARN C[C@H]1C[C@H]1C(=O)NC1CCCC1 12922008 343032662 /nfs/dbraw/zinc/03/26/62/343032662.db2.gz PTCFIOLDXGWVLZ-IONNQARKSA-N 0 0 167.252 1.701 50 0 ADAARN C[C@H](CO)NC(=O)Nc1ccccc1 12972286 343032928 /nfs/dbraw/zinc/03/29/28/343032928.db2.gz RDGWTKAUZRRFCY-MRVPVSSYSA-N 0 0 194.234 1.189 50 0 ADAARN CC(C)[C@@H](C)NC(=O)[C@H]1CCCO1 13021104 343032932 /nfs/dbraw/zinc/03/29/32/343032932.db2.gz IGRLZGOCWFKWRD-RKDXNWHRSA-N 0 0 185.267 1.326 50 0 ADAARN CCC(CC)C(N)=S 13013685 343032965 /nfs/dbraw/zinc/03/29/65/343032965.db2.gz ZQPXMBHQIBIRCF-UHFFFAOYSA-N 0 0 131.244 1.709 50 0 in-vitro ADAARN Cc1nc2cc3c(cc2[nH]1)OCCO3 12971086 343032971 /nfs/dbraw/zinc/03/29/71/343032971.db2.gz FKJSSWOXPYTQOL-UHFFFAOYSA-N 0 0 190.202 1.643 50 0 in-vitro ADAARN CCc1c(C)c2c(C)[nH]nc2oc1=O 13118356 343032988 /nfs/dbraw/zinc/03/29/88/343032988.db2.gz ZVOPTBUWWMVHEJ-UHFFFAOYSA-N 0 0 192.218 1.695 50 0 ADAARN Cc1ncsc1C=O 12959076 343032989 /nfs/dbraw/zinc/03/29/89/343032989.db2.gz JJVIEMFQPALZOZ-UHFFFAOYSA-N 0 0 127.168 1.264 50 0 in-vitro ADAARN Cc1nc(C(F)(F)F)ccc1N 13207738 343032996 /nfs/dbraw/zinc/03/29/96/343032996.db2.gz FUJKUIAVFVGTGS-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN C[C@H](NC(=O)[C@H]1CCCO1)C1CC1 13021098 343033016 /nfs/dbraw/zinc/03/30/16/343033016.db2.gz IEOQQSJMUXNGRW-IONNQARKSA-N 0 0 183.251 1.080 50 0 ADAARN CC(C)[C@@H](C)NC(=O)[C@@H]1CCCO1 13021100 343033037 /nfs/dbraw/zinc/03/30/37/343033037.db2.gz IGRLZGOCWFKWRD-BDAKNGLRSA-N 0 0 185.267 1.326 50 0 ADAARN CCCCn1ccnc1C 13144613 343033074 /nfs/dbraw/zinc/03/30/74/343033074.db2.gz WHLZPGRDRYCVRQ-UHFFFAOYSA-N 0 0 138.214 1.992 50 0 ADAARN Cc1c(C)c2c(C)[nH]nc2oc1=O 13118354 343033094 /nfs/dbraw/zinc/03/30/94/343033094.db2.gz JEITUZKSYNWOQI-UHFFFAOYSA-N 0 0 178.191 1.441 50 0 ADAARN C[C@H](NC(=O)c1ccccn1)C1CC1 13016834 343033100 /nfs/dbraw/zinc/03/31/00/343033100.db2.gz SFVAMTXMAGFTBK-QMMMGPOBSA-N 0 0 190.246 1.610 50 0 ADAARN CC(C)NC(=O)Cc1ccsc1 12977457 343033114 /nfs/dbraw/zinc/03/31/14/343033114.db2.gz OJVWLWWTQFXEMX-UHFFFAOYSA-N 0 0 183.276 1.815 50 0 ADAARN C[C@H](NC(=O)[C@@H]1CCCO1)C1CC1 13021094 343033169 /nfs/dbraw/zinc/03/31/69/343033169.db2.gz IEOQQSJMUXNGRW-CBAPKCEASA-N 0 0 183.251 1.080 50 0 ADAARN CCCNC(=O)NCc1ccncc1 13223399 343033470 /nfs/dbraw/zinc/03/34/70/343033470.db2.gz WFFPQFWETXGLTH-UHFFFAOYSA-N 0 0 193.250 1.291 50 0 ADAARN Cc1cc(-c2ccncc2)n[nH]1 13216518 343033683 /nfs/dbraw/zinc/03/36/83/343033683.db2.gz LBPUEIZNBMJNSZ-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 in-vitro ADAARN Cc1cccc([C@H](C)O)n1 13222425 343033759 /nfs/dbraw/zinc/03/37/59/343033759.db2.gz CHPLROKJXHCPLY-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN Cc1ccc2nc(C)cn2c1 13284868 343033762 /nfs/dbraw/zinc/03/37/62/343033762.db2.gz BIDSWBVPZVMUTI-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 ADAARN Cc1nnc(Cl)c2ncn(C)c12 13282796 343033777 /nfs/dbraw/zinc/03/37/77/343033777.db2.gz CHQMNJYXZKNECP-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 ADAARN Cc1cc(C(=O)N2CCCC2)no1 13363658 343034200 /nfs/dbraw/zinc/03/42/00/343034200.db2.gz KQQOPAQFNLDCJW-UHFFFAOYSA-N 0 0 180.207 1.219 50 0 ADAARN CCCNC(=O)c1c(CC)noc1C 13330673 343034023 /nfs/dbraw/zinc/03/40/23/343034023.db2.gz WXVZNRTUTXHRPD-UHFFFAOYSA-N 0 0 196.250 1.685 50 0 ADAARN CCCNC(=O)NC1CCC1 13331737 343034043 /nfs/dbraw/zinc/03/40/43/343034043.db2.gz KSBGMRYKZFRCDM-UHFFFAOYSA-N 0 0 156.229 1.248 50 0 ADAARN CC[C@H](Nc1ccccc1)C(N)=O 13347006 343034062 /nfs/dbraw/zinc/03/40/62/343034062.db2.gz FDCJXHIWLITAFB-VIFPVBQESA-N 0 0 178.235 1.362 50 0 in-vitro ADAARN Cc1noc(C)c1C(=O)NCC(C)C 13330326 343034088 /nfs/dbraw/zinc/03/40/88/343034088.db2.gz NUSWWXDJPMLOOV-UHFFFAOYSA-N 0 0 196.250 1.677 50 0 ADAARN CCc1noc(C)c1C(=O)NC1CC1 13329210 343034095 /nfs/dbraw/zinc/03/40/95/343034095.db2.gz JMYKFTRLSYUDIO-UHFFFAOYSA-N 0 0 194.234 1.438 50 0 ADAARN Cc1cc(C(F)F)nc2[nH]nc(N)c12 13331109 343034161 /nfs/dbraw/zinc/03/41/61/343034161.db2.gz AYJQMIJIWOTSNM-UHFFFAOYSA-N 0 0 198.176 1.786 50 0 in-vitro ADAARN CCc1noc(C)c1C(=O)NC(C)C 13331125 343034217 /nfs/dbraw/zinc/03/42/17/343034217.db2.gz HKWGAMYDHUHASZ-UHFFFAOYSA-N 0 0 196.250 1.684 50 0 ADAARN CCCCNC(=O)c1c(C)noc1C 13329831 343034226 /nfs/dbraw/zinc/03/42/26/343034226.db2.gz DIWJCEMZDCBFSG-UHFFFAOYSA-N 0 0 196.250 1.821 50 0 ADAARN Cc1cnc(NC(=O)C2CC2)s1 13330247 343034228 /nfs/dbraw/zinc/03/42/28/343034228.db2.gz BVLOQNYBUVHSJP-UHFFFAOYSA-N 0 0 182.248 1.800 50 0 ADAARN Cc1noc(C)c1C(=O)NC1CC1 13328196 343034289 /nfs/dbraw/zinc/03/42/89/343034289.db2.gz QWBRCXJYZAVZLR-UHFFFAOYSA-N 0 0 180.207 1.184 50 0 ADAARN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2O 13378680 343034727 /nfs/dbraw/zinc/03/47/27/343034727.db2.gz AYEOSGBMQHXVER-DQUBFYRCSA-N 0 0 170.252 1.164 50 0 ADAARN CN(Cc1ccccc1)N=O 13376405 343034733 /nfs/dbraw/zinc/03/47/33/343034733.db2.gz NGXUJKBJBFLCAR-UHFFFAOYSA-N 0 0 150.181 1.800 50 0 ADAARN C[N@H+](CC(=O)[O-])Cc1ccc(F)cc1 13495663 343035050 /nfs/dbraw/zinc/03/50/50/343035050.db2.gz SVIUKAFPEDJVQR-UHFFFAOYSA-N 0 0 197.209 1.342 50 0 in-vitro ADAARN Cc1ccncc1O 13511085 343035081 /nfs/dbraw/zinc/03/50/81/343035081.db2.gz WYOZXMYWGIJYSQ-UHFFFAOYSA-N 0 0 109.128 1.096 50 0 in-vitro ADAARN CN(C)Cc1csc(C=O)c1 13483539 343035130 /nfs/dbraw/zinc/03/51/30/343035130.db2.gz YTFYNRSMSLXOQO-UHFFFAOYSA-N 0 0 169.249 1.622 50 0 in-vitro ADAARN Cc1nccn1Cc1ccccc1N 13483660 343035220 /nfs/dbraw/zinc/03/52/20/343035220.db2.gz XHAMXDSRQGASLM-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 ADAARN C[C@H](CCC(=O)[O-])[NH+]1CCCC1 13483588 343035244 /nfs/dbraw/zinc/03/52/44/343035244.db2.gz OBVUMCJLQKMUKG-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN CCc1cc(O)cc(O)c1 13507905 343035246 /nfs/dbraw/zinc/03/52/46/343035246.db2.gz MSFGJICDOLGZQK-UHFFFAOYSA-N 0 0 138.166 1.660 50 0 in-vitro ADAARN Cc1cc(C)n(CCCCO)n1 13483693 343035306 /nfs/dbraw/zinc/03/53/06/343035306.db2.gz USCKYVAKIXSPKF-UHFFFAOYSA-N 0 0 168.240 1.272 50 0 in-vitro ADAARN C[NH+](C)[C@H](C(=O)[O-])c1ccc(F)cc1 13483632 343035366 /nfs/dbraw/zinc/03/53/66/343035366.db2.gz HPWYTTSVBAFXAB-VIFPVBQESA-N 0 0 197.209 1.513 50 0 in-vitro ADAARN Cc1nccn1Cc1cccc(N)c1 13483610 343035382 /nfs/dbraw/zinc/03/53/82/343035382.db2.gz HUIPSQLQXSLXAH-UHFFFAOYSA-N 0 0 187.246 1.822 50 0 in-vitro ADAARN C[C@H]1CCC[C@](C)(O)C1 13525134 343035589 /nfs/dbraw/zinc/03/55/89/343035589.db2.gz DWUSBTCQAFWLIW-YUMQZZPRSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN C[C@H]1CC[C@H](C(C)(C)O)[C@@H](O)C1 13520486 343035633 /nfs/dbraw/zinc/03/56/33/343035633.db2.gz LMXFTMYMHGYJEI-CIUDSAMLSA-N 0 0 172.268 1.554 50 0 endogenous,in-man ADAARN CCCC[NH2+][C@@H](CC(C)C)C(=O)[O-] 13537021 343035753 /nfs/dbraw/zinc/03/57/53/343035753.db2.gz AMMAMVGBQDTCLC-VIFPVBQESA-N 0 0 187.283 1.875 50 0 ADAARN CC[C@H](O)c1ccc(O)cc1 13524750 343035781 /nfs/dbraw/zinc/03/57/81/343035781.db2.gz WEKMUBUZJDWJIR-VIFPVBQESA-N 0 0 152.193 1.836 50 0 in-vitro ADAARN CCc1ccccc1NC(=S)NN 13544496 343036268 /nfs/dbraw/zinc/03/62/68/343036268.db2.gz CVYAVYZOGZJQHT-UHFFFAOYSA-N 0 0 195.291 1.409 50 0 in-vitro ADAARN Cc1cc2ccccc2n1CCO 13567026 343036450 /nfs/dbraw/zinc/03/64/50/343036450.db2.gz UGWPLPRMZKDWIK-UHFFFAOYSA-N 0 0 175.231 1.942 50 0 ADAARN CCc1nc(=O)c2ccsc2[nH]1 13598482 343036623 /nfs/dbraw/zinc/03/66/23/343036623.db2.gz OCNCROFSWDYSRJ-UHFFFAOYSA-N 0 0 180.232 1.547 50 0 in-vitro ADAARN Cc1ccc2sc(=O)[nH]c2c1 13657675 343036635 /nfs/dbraw/zinc/03/66/35/343036635.db2.gz CHCYXBPFWCRKIT-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN CCC1=NO[C@@](O)(CC)C12CC2 13625049 343036646 /nfs/dbraw/zinc/03/66/46/343036646.db2.gz DAOAOVXVNGUXPJ-VIFPVBQESA-N 0 0 169.224 1.661 50 0 ADAARN CNC(=O)c1cccc(NC(C)=O)c1 13630571 343036666 /nfs/dbraw/zinc/03/66/66/343036666.db2.gz FLRVBCQOMWVNPY-UHFFFAOYSA-N 0 0 192.218 1.005 50 0 ADAARN Cc1ccc2c(c1)[C@H](O)CC2 13683723 343036679 /nfs/dbraw/zinc/03/66/79/343036679.db2.gz ATIMDIDJGWMTDD-SNVBAGLBSA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN CC1(C)Cc2cc(N)ccc2O1 13652068 343036720 /nfs/dbraw/zinc/03/67/20/343036720.db2.gz LWDIQKVNWBXIMP-UHFFFAOYSA-N 0 0 163.220 1.982 50 0 in-vitro ADAARN CC[C@]1(C)C[C@@H](C(N)=S)CCO1 13687926 343036795 /nfs/dbraw/zinc/03/67/95/343036795.db2.gz NHIYLBXZECILLA-IONNQARKSA-N 0 0 187.308 1.868 50 0 ADAARN Cc1ccc(C)c(O[C@H](C)C(N)=O)c1 13710091 343036879 /nfs/dbraw/zinc/03/68/79/343036879.db2.gz QXCOMTZIAAWZRE-SECBINFHSA-N 0 0 193.246 1.556 50 0 ADAARN CCn1nc(C)cc1NC(C)=O 13656404 343036903 /nfs/dbraw/zinc/03/69/03/343036903.db2.gz LHWAZWZJZIOBOS-UHFFFAOYSA-N 0 0 167.212 1.170 50 0 ADAARN CCc1ccc(C(N)=S)cc1 13636428 343036946 /nfs/dbraw/zinc/03/69/46/343036946.db2.gz YWXLHZFMEVVUGY-UHFFFAOYSA-N 0 0 165.261 1.883 50 0 in-vitro ADAARN CC1(C)C[C@H](C(N)=S)CCO1 13638112 343036953 /nfs/dbraw/zinc/03/69/53/343036953.db2.gz CALPJUFDEFFSDI-ZCFIWIBFSA-N 0 0 173.281 1.478 50 0 ADAARN CN(N)C(=S)Nc1ccc(F)cc1 13683465 343036956 /nfs/dbraw/zinc/03/69/56/343036956.db2.gz KXJUAJMIKVTWLP-UHFFFAOYSA-N 0 0 199.254 1.328 50 0 ADAARN Cc1nc2cccc(Cl)c2c(=O)[nH]1 13581538 343036959 /nfs/dbraw/zinc/03/69/59/343036959.db2.gz GKDIFKSYPXLUJS-UHFFFAOYSA-N 0 0 194.621 1.885 50 0 in-vivo ADAARN CC1=NN(C(N)=S)C(C)(C)C1 13656088 343037058 /nfs/dbraw/zinc/03/70/58/343037058.db2.gz GQAFTAYUUOBTRK-UHFFFAOYSA-N 0 0 171.269 1.711 50 0 ADAARN Cc1cc(C(=O)Nc2ccon2)no1 13745860 343037237 /nfs/dbraw/zinc/03/72/37/343037237.db2.gz RMFVQLJLGOGGRR-UHFFFAOYSA-N 0 0 193.162 1.223 50 0 ADAARN Cc1cc(NC(=O)[C@H]2C[C@@H]2C)no1 13744244 343037243 /nfs/dbraw/zinc/03/72/43/343037243.db2.gz XJIHKKYCIKYASW-FSPLSTOPSA-N 0 0 180.207 1.578 50 0 ADAARN CC[C@H](C)NC(=O)NCc1ccco1 13745911 343037289 /nfs/dbraw/zinc/03/72/89/343037289.db2.gz IEFGTRAJERHGBJ-QMMMGPOBSA-N 0 0 196.250 1.877 50 0 ADAARN Cc1ccc(C(=O)Nc2ccon2)o1 13745826 343037331 /nfs/dbraw/zinc/03/73/31/343037331.db2.gz FFIVCCFAZGDSBT-UHFFFAOYSA-N 0 0 192.174 1.828 50 0 ADAARN CC[C@H](C)NC(=O)N1CCCCC1 13745919 343037395 /nfs/dbraw/zinc/03/73/95/343037395.db2.gz XXODVJHJUCLFBY-VIFPVBQESA-N 0 0 184.283 1.980 50 0 ADAARN Cc1nn(CC(F)(F)F)c(C)c1N 13747840 343037456 /nfs/dbraw/zinc/03/74/56/343037456.db2.gz HWDHGUWGXYQKHW-UHFFFAOYSA-N 0 0 193.172 1.644 50 0 ADAARN Cc1cc(NC(=O)[C@H]2C[C@H]2C)no1 13744242 343037486 /nfs/dbraw/zinc/03/74/86/343037486.db2.gz XJIHKKYCIKYASW-VDTYLAMSSA-N 0 0 180.207 1.578 50 0 ADAARN Cc1nn(CC(F)(F)F)cc1N 13747842 343037521 /nfs/dbraw/zinc/03/75/21/343037521.db2.gz INGJRWZVZFWGPQ-UHFFFAOYSA-N 0 0 179.145 1.336 50 0 ADAARN Cc1cc(NC(=O)[C@@H]2C[C@H]2C)no1 13744245 343037543 /nfs/dbraw/zinc/03/75/43/343037543.db2.gz XJIHKKYCIKYASW-IYSWYEEDSA-N 0 0 180.207 1.578 50 0 ADAARN CCCCN1C(=O)C(C)=C(C)[C@@H]1O 13896056 343037813 /nfs/dbraw/zinc/03/78/13/343037813.db2.gz GWDXJMVQRIZMFM-VIFPVBQESA-N 0 0 183.251 1.284 50 0 ADAARN CNC(=S)NC1CCCCCC1 13818449 343037918 /nfs/dbraw/zinc/03/79/18/343037918.db2.gz ZPUUCNIPVIYJPH-UHFFFAOYSA-N 0 0 186.324 1.803 50 0 ADAARN Cc1cccc(O[C@@H](C)C(N)=O)c1 13993402 343038112 /nfs/dbraw/zinc/03/81/12/343038112.db2.gz HYPJDCMWYOQNAQ-QMMMGPOBSA-N 0 0 179.219 1.248 50 0 ADAARN Cc1nnc(-c2cccc(N)c2)o1 14001676 343038252 /nfs/dbraw/zinc/03/82/52/343038252.db2.gz AZLVMRYJNAZIBG-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN CNC(=O)OC(C)(C)C 13997970 343038308 /nfs/dbraw/zinc/03/83/08/343038308.db2.gz JHLVEBNWCCKSGY-UHFFFAOYSA-N 0 0 131.175 1.141 50 0 ADAARN CCc1nnc(-c2cccc(N)c2)o1 14001679 343038350 /nfs/dbraw/zinc/03/83/50/343038350.db2.gz CYXGFCJDEIADQA-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 in-vitro ADAARN Cc1ccc(-c2noc(CN)n2)cc1 13957814 343038373 /nfs/dbraw/zinc/03/83/73/343038373.db2.gz XDCYNMWXLOAGSE-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 in-vitro ADAARN Cc1cccc2[nH]c(CO)nc12 14000384 343038391 /nfs/dbraw/zinc/03/83/91/343038391.db2.gz YEBKEULJXVMWID-UHFFFAOYSA-N 0 0 162.192 1.364 50 0 in-vitro ADAARN Cc1cccc(O[C@H](C)C(N)=O)c1 13993405 343038408 /nfs/dbraw/zinc/03/84/08/343038408.db2.gz HYPJDCMWYOQNAQ-MRVPVSSYSA-N 0 0 179.219 1.248 50 0 ADAARN CC[C@H](Oc1cccc(C)c1)C(N)=O 14024015 343038435 /nfs/dbraw/zinc/03/84/35/343038435.db2.gz UPUJDZOZYSGDIO-JTQLQIEISA-N 0 0 193.246 1.638 50 0 ADAARN CNC(=O)c1ccc(OC)c(C)c1 14291993 343038603 /nfs/dbraw/zinc/03/86/03/343038603.db2.gz JMALYROPDSWWFL-UHFFFAOYSA-N 0 0 179.219 1.363 50 0 ADAARN CC/C=C\CCOC=O 14438701 343038611 /nfs/dbraw/zinc/03/86/11/343038611.db2.gz XJHQVZQZUGLZLS-ARJAWSKDSA-N 0 0 128.171 1.516 50 0 endogenous,in-man ADAARN Cc1cccc(O)c1C=O 14488693 343038678 /nfs/dbraw/zinc/03/86/78/343038678.db2.gz ZRUOTKQBVMWMDK-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN Cc1cccc(O)c1CO 14488876 343038708 /nfs/dbraw/zinc/03/87/08/343038708.db2.gz BNMOYKYFKJGWPG-UHFFFAOYSA-N 0 0 138.166 1.193 50 0 ADAARN Cc1cnc2[nH]ccc2c1 14401061 343038876 /nfs/dbraw/zinc/03/88/76/343038876.db2.gz DJCJHFFRHKGOCQ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN CC(C)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 14588460 343038997 /nfs/dbraw/zinc/03/89/97/343038997.db2.gz RYLFWQILVNWPEL-LPEHRKFASA-N 0 0 172.268 1.554 50 0 ADAARN CC1=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1 14588994 343039050 /nfs/dbraw/zinc/03/90/50/343039050.db2.gz NQWBFQXRASPNLB-CIUDSAMLSA-N 0 0 166.220 1.904 50 0 endogenous,in-man ADAARN CC/C=C\CCOC(=O)[C@H](C)O 14507033 343039079 /nfs/dbraw/zinc/03/90/79/343039079.db2.gz NNLLMULULOBXBY-LGYSABEFSA-N 0 0 172.224 1.267 50 0 endogenous,in-man ADAARN C[C@H]1CC(=O)Oc2cc(O)ccc21 14556206 343039089 /nfs/dbraw/zinc/03/90/89/343039089.db2.gz IOMZSWZFZSBGSN-LURJTMIESA-N 0 0 178.187 1.805 50 0 in-vitro ADAARN CC1=C[C@H](O)[C@H](C(C)C)C[C@@H]1O 14588750 343039105 /nfs/dbraw/zinc/03/91/05/343039105.db2.gz CDEBGVXOFDWUAF-GUBZILKMSA-N 0 0 170.252 1.330 50 0 biogenic ADAARN CC(C)n1ccnc1 14516305 343039181 /nfs/dbraw/zinc/03/91/81/343039181.db2.gz IPIORGCOGQZEHO-UHFFFAOYSA-N 0 0 110.160 1.464 50 0 in-vitro ADAARN CC1=C[C@H](O)[C@@H](C(C)C)C[C@@H]1O 14588751 343039187 /nfs/dbraw/zinc/03/91/87/343039187.db2.gz CDEBGVXOFDWUAF-UTLUCORTSA-N 0 0 170.252 1.330 50 0 biogenic,in-vitro ADAARN CCCCCC[C@H](O)CC(=O)OC 14492620 343039189 /nfs/dbraw/zinc/03/91/89/343039189.db2.gz KHCQOQFCKCGHHU-VIFPVBQESA-N 0 0 188.267 1.881 50 0 ADAARN CC(C)[C@H]1CC[C@](C)(O)[C@@H](O)C1 14588462 343039246 /nfs/dbraw/zinc/03/92/46/343039246.db2.gz RYLFWQILVNWPEL-GUBZILKMSA-N 0 0 172.268 1.554 50 0 ADAARN CC1=C[C@H](O)[C@@H](C(C)C)C[C@H]1O 14588749 343039260 /nfs/dbraw/zinc/03/92/60/343039260.db2.gz CDEBGVXOFDWUAF-BBBLOLIVSA-N 0 0 170.252 1.330 50 0 biogenic ADAARN Cc1c[nH]c2cccnc12 14593223 343039382 /nfs/dbraw/zinc/03/93/82/343039382.db2.gz ZLFHWHHHXXMPEY-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN CCCCC(=O)C(=O)OCC 14619639 343039474 /nfs/dbraw/zinc/03/94/74/343039474.db2.gz WRQGPGZATPOHHX-UHFFFAOYSA-N 0 0 158.197 1.309 50 0 in-vitro ADAARN CC(=O)OCCC=C(F)F 14628854 343039568 /nfs/dbraw/zinc/03/95/68/343039568.db2.gz IPWMTBVPEHSSKI-UHFFFAOYSA-N 0 0 150.124 1.720 50 0 ADAARN Cc1cccc(C)c1O[C@H](C)C(N)=O 14639453 343039904 /nfs/dbraw/zinc/03/99/04/343039904.db2.gz FDADMDIAGADXLA-SECBINFHSA-N 0 0 193.246 1.556 50 0 ADAARN Cc1ccc(-n2cccn2)c(C=O)c1 14951132 343040161 /nfs/dbraw/zinc/04/01/61/343040161.db2.gz LUDLYOVAMFPRFA-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN CCC(=O)c1cc2c(cc1O)OCO2 14818095 343040234 /nfs/dbraw/zinc/04/02/34/343040234.db2.gz SLLMHZXMVHNZOR-UHFFFAOYSA-N 0 0 194.186 1.714 50 0 biogenic,in-vitro ADAARN Cc1ccc2c[nH]nc2c1 14983527 343040504 /nfs/dbraw/zinc/04/05/04/343040504.db2.gz HMMPHXCOTBASBC-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cncc(C)c1C=O 14982744 343040508 /nfs/dbraw/zinc/04/05/08/343040508.db2.gz YGGVZAGIBPEDDT-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 ADAARN CC(C)NC(=O)c1cc(Cl)ccn1 14982428 343040595 /nfs/dbraw/zinc/04/05/95/343040595.db2.gz HTSYGJDVLDXZEN-UHFFFAOYSA-N 0 0 198.653 1.873 50 0 ADAARN Cc1cc(C=O)cc(Cl)n1 14982415 343040598 /nfs/dbraw/zinc/04/05/98/343040598.db2.gz VXFREJOQLWBEKN-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN Cc1cnc(Cl)nc1 14982419 343040613 /nfs/dbraw/zinc/04/06/13/343040613.db2.gz APRMCBSTMFKLEI-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1cncnc1Cl 14982420 343040636 /nfs/dbraw/zinc/04/06/36/343040636.db2.gz RPDVPWWBNQKLAS-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1cncc(C=O)c1 14983272 343040646 /nfs/dbraw/zinc/04/06/46/343040646.db2.gz BCSGDXYJDSJMFA-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN Cc1c[nH]c2ncccc12 14984918 343040954 /nfs/dbraw/zinc/04/09/54/343040954.db2.gz PKZDPOGLGBWEGP-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1ccc2ncccc2n1 14983213 343040683 /nfs/dbraw/zinc/04/06/83/343040683.db2.gz KIWHWEDXEGNASX-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1cc(C=O)ccn1 14983269 343040685 /nfs/dbraw/zinc/04/06/85/343040685.db2.gz SUMAWDZJEIQACJ-UHFFFAOYSA-N 0 0 121.139 1.203 50 0 in-vitro ADAARN Cc1cccc2n[nH]c(C=O)c12 14983516 343040693 /nfs/dbraw/zinc/04/06/93/343040693.db2.gz XNSFCZVZLYMYEJ-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN Cc1ccc2c(=O)[nH]oc2c1 14980238 343040716 /nfs/dbraw/zinc/04/07/16/343040716.db2.gz TZUHTZMWRNXWLN-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 ADAARN Cc1ccc2[nH][nH]c(=O)c2c1 14983523 343040720 /nfs/dbraw/zinc/04/07/20/343040720.db2.gz GACMQQYUAANTJH-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN Cc1cccc2c(C=O)n[nH]c12 14985872 343040862 /nfs/dbraw/zinc/04/08/62/343040862.db2.gz ZAOWDKPCEJINJP-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN Cc1ccc(N2CCC(=O)N2)cc1 14985475 343040884 /nfs/dbraw/zinc/04/08/84/343040884.db2.gz SVJPLZNMCJQWPJ-UHFFFAOYSA-N 0 0 176.219 1.236 50 0 ADAARN Cc1nnc(-c2ccc(O)c(N)c2)o1 14988090 343040918 /nfs/dbraw/zinc/04/09/18/343040918.db2.gz XFAUDJWDLCDSIF-UHFFFAOYSA-N 0 0 191.190 1.333 50 0 ADAARN Cc1ccc2cc[nH]c2n1 14984914 343040933 /nfs/dbraw/zinc/04/09/33/343040933.db2.gz YQDMUZFABFBKJN-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1[nH]ccc2ncc(C=O)c1-2 14986164 343041002 /nfs/dbraw/zinc/04/10/02/343041002.db2.gz KKJQTBKKEANCCA-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN CN1C(=O)[C@H](CCO)c2ccccc21 14988335 343041006 /nfs/dbraw/zinc/04/10/06/343041006.db2.gz FOXNLRAZZFUVLD-SECBINFHSA-N 0 0 191.230 1.129 50 0 ADAARN Cc1nnc(-c2ccc(C=O)cc2)o1 14989043 343041034 /nfs/dbraw/zinc/04/10/34/343041034.db2.gz MPECIJQJPPLBGV-UHFFFAOYSA-N 0 0 188.186 1.858 50 0 in-vitro ADAARN Cc1cc(C=O)cc(C=O)c1 14985585 343041070 /nfs/dbraw/zinc/04/10/70/343041070.db2.gz UWLVWAQSMOVZKN-UHFFFAOYSA-N 0 0 148.161 1.620 50 0 in-vitro ADAARN Cc1cnc(=S)[nH]c1C 14989434 343041073 /nfs/dbraw/zinc/04/10/73/343041073.db2.gz IVYAMTGRPUIBAB-UHFFFAOYSA-N 0 0 140.211 1.756 50 0 ADAARN Cc1c(Br)cnn1C 14988517 343041080 /nfs/dbraw/zinc/04/10/80/343041080.db2.gz YWTIJBYUQXQACR-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN CCc1csc(N)n1 15015336 343041084 /nfs/dbraw/zinc/04/10/84/343041084.db2.gz JJDSGHBAXFTEHZ-UHFFFAOYSA-N 0 0 128.200 1.288 50 0 in-vitro ADAARN Cc1ccc2[nH]cnc2c1N 14987540 343041106 /nfs/dbraw/zinc/04/11/06/343041106.db2.gz BQHSHBQZSZIJPC-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN Cc1nc(Cl)cc(-n2cccn2)n1 15021115 343041315 /nfs/dbraw/zinc/04/13/15/343041315.db2.gz CVEVLWOIJHYNBQ-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1nc(N)sc1Cl 15021512 343041415 /nfs/dbraw/zinc/04/14/15/343041415.db2.gz WUTUCTHNAXSTGJ-UHFFFAOYSA-N 0 0 148.618 1.687 50 0 in-vitro ADAARN Cc1cncc(Br)n1 15021818 343041438 /nfs/dbraw/zinc/04/14/38/343041438.db2.gz YEFFNSANFKOYSF-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 ADAARN CC(C)[C@@H]1CSC(=S)N1 15021156 343041479 /nfs/dbraw/zinc/04/14/79/343041479.db2.gz CWIZUGZKLJDJLE-YFKPBYRVSA-N 0 0 161.295 1.632 50 0 ADAARN C[C@H]([NH3+])c1nncn1C1CCCC1 15080805 343041540 /nfs/dbraw/zinc/04/15/40/343041540.db2.gz VUTRVRLUSOBYCX-ZETCQYMHSA-N 0 0 180.255 1.413 50 0 ADAARN Cc1nc2c(Cl)cccc2c(=O)[nH]1 15021407 343041552 /nfs/dbraw/zinc/04/15/52/343041552.db2.gz KEGYAYOQTQMORC-UHFFFAOYSA-N 0 0 194.621 1.885 50 0 ADAARN Cc1nc(N)ccc1Cl 15423947 343041799 /nfs/dbraw/zinc/04/17/99/343041799.db2.gz SHIKRPPKGCWKJO-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1cc(C(F)(F)F)[nH]c(=O)c1 15442404 343042150 /nfs/dbraw/zinc/04/21/50/343042150.db2.gz FIKJHRDIKOQSFG-UHFFFAOYSA-N 0 0 177.125 1.702 50 0 ADAARN CC(C)c1nc(CO)cs1 15444636 343042186 /nfs/dbraw/zinc/04/21/86/343042186.db2.gz DRSAHDPLRNPPMJ-UHFFFAOYSA-N 0 0 157.238 1.759 50 0 in-vitro ADAARN Cc1ccc2[nH]c(CCO)nc2c1 15635511 343042195 /nfs/dbraw/zinc/04/21/95/343042195.db2.gz JCTXVOXHNXUCGG-UHFFFAOYSA-N 0 0 176.219 1.406 50 0 in-vitro ADAARN Cc1cccc(N)c1F 15442933 343042213 /nfs/dbraw/zinc/04/22/13/343042213.db2.gz WFZUBZAEFXETBF-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN CCc1ccc(CO)nc1 15635550 343042286 /nfs/dbraw/zinc/04/22/86/343042286.db2.gz LIRQOUKPZWQBRE-UHFFFAOYSA-N 0 0 137.182 1.136 50 0 in-vitro ADAARN CN(C)C(F)(F)C(F)F 15442293 343042296 /nfs/dbraw/zinc/04/22/96/343042296.db2.gz VIRGYRZBWQFJGJ-UHFFFAOYSA-N 0 0 145.099 1.406 50 0 ADAARN Cc1cnccc1CCCO 15781491 343042446 /nfs/dbraw/zinc/04/24/46/343042446.db2.gz RHIAAWLXEDXJCS-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 ADAARN Cc1cc(C)nc(CCO)c1 15781489 343042474 /nfs/dbraw/zinc/04/24/74/343042474.db2.gz RXQPCTUALPFOSW-UHFFFAOYSA-N 0 0 151.209 1.233 50 0 in-vitro ADAARN Cc1cc(C(CCO)CCO)ccn1 15781497 343042499 /nfs/dbraw/zinc/04/24/99/343042499.db2.gz OCWOXJZSQSGGIB-UHFFFAOYSA-N 0 0 195.262 1.238 50 0 ADAARN Cc1cc(=O)n2c(C)cccc2n1 15781923 343042596 /nfs/dbraw/zinc/04/25/96/343042596.db2.gz UPQKNTNJVQSGIH-UHFFFAOYSA-N 0 0 174.203 1.311 50 0 in-vitro ADAARN Cc1cc(C=O)cnc1F 15684425 343042651 /nfs/dbraw/zinc/04/26/51/343042651.db2.gz UVVYTZWQLUZGIF-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN C[C@H]1Cc2cc(N)ccc2O1 15635655 343042697 /nfs/dbraw/zinc/04/26/97/343042697.db2.gz LSYQSRCIPQPFMO-LURJTMIESA-N 0 0 149.193 1.592 50 0 in-vitro ADAARN CCc1c(C)noc1N 15635595 343042700 /nfs/dbraw/zinc/04/27/00/343042700.db2.gz JBQKXIAKMNHYEI-UHFFFAOYSA-N 0 0 126.159 1.128 50 0 in-vitro ADAARN Cc1ccc(-c2nnnn2C)cc1 15784570 343042702 /nfs/dbraw/zinc/04/27/02/343042702.db2.gz DMQXTOWXEPDTCZ-UHFFFAOYSA-N 0 0 174.207 1.186 50 0 ADAARN C[NH+](C)Cc1ccccc1C(=O)[O-] 15635587 343042726 /nfs/dbraw/zinc/04/27/26/343042726.db2.gz WBMZATHVOXPWMU-UHFFFAOYSA-N 0 0 179.219 1.446 50 0 in-vitro ADAARN Cc1cc(CCCO)cc(C)n1 15781889 343042745 /nfs/dbraw/zinc/04/27/45/343042745.db2.gz FVPFWFLIIAPVTN-UHFFFAOYSA-N 0 0 165.236 1.623 50 0 ADAARN CC(C)c1cc(O)cc(=O)o1 15782619 343042802 /nfs/dbraw/zinc/04/28/02/343042802.db2.gz QJQGKFBKKILFFI-UHFFFAOYSA-N 0 0 154.165 1.469 50 0 in-vitro ADAARN CCCCC(=O)N(C)OC 15780039 343042814 /nfs/dbraw/zinc/04/28/14/343042814.db2.gz CDTCEEGTCPVQNX-UHFFFAOYSA-N 0 0 145.202 1.196 50 0 in-vitro ADAARN C[C@H](O)CC(F)(F)F 16082634 343042931 /nfs/dbraw/zinc/04/29/31/343042931.db2.gz MZYWEUWEIXJBPQ-VKHMYHEASA-N 0 0 128.093 1.320 50 0 in-vitro ADAARN CCc1ncccc1O 15951910 343042942 /nfs/dbraw/zinc/04/29/42/343042942.db2.gz BYVJVUZSNXUNRW-UHFFFAOYSA-N 0 0 123.155 1.350 50 0 in-vitro ADAARN Cc1ncnc(C)c1Br 16124086 343042984 /nfs/dbraw/zinc/04/29/84/343042984.db2.gz WDMWXYZJJVYMHE-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 ADAARN CC(C)S(=O)(=O)c1ccccc1N 16123532 343043056 /nfs/dbraw/zinc/04/30/56/343043056.db2.gz GMLAMRMKROYXNZ-UHFFFAOYSA-N 0 0 199.275 1.451 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2ccc(O)cc12 16123642 343043113 /nfs/dbraw/zinc/04/31/13/343043113.db2.gz MLWJMEZPVTZSKE-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 in-vitro ADAARN CCCCn1ccnc1 15865916 343043204 /nfs/dbraw/zinc/04/32/04/343043204.db2.gz MCMFEZDRQOJKMN-UHFFFAOYSA-N 0 0 124.187 1.683 50 0 in-vitro ADAARN Cc1cccc2nccn12 15858156 343043235 /nfs/dbraw/zinc/04/32/35/343043235.db2.gz YFSMYPDRRLSNTH-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 in-vitro ADAARN CCn1cc(Br)cn1 16124257 343043255 /nfs/dbraw/zinc/04/32/55/343043255.db2.gz IPMSARLBJARXSC-UHFFFAOYSA-N 0 0 175.029 1.666 50 0 in-vitro ADAARN Cc1cccc2c(=O)[nH]cnc12 16125190 343043427 /nfs/dbraw/zinc/04/34/27/343043427.db2.gz GZRXSFZDLGKFLN-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1cccc(F)c1N 16158148 343043475 /nfs/dbraw/zinc/04/34/75/343043475.db2.gz CMVJYZNBMRJICR-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 in-vitro ADAARN CNC(=O)CCc1ccccc1 16189271 343043505 /nfs/dbraw/zinc/04/35/05/343043505.db2.gz RWGJVMFILBWTGJ-UHFFFAOYSA-N 0 0 163.220 1.365 50 0 in-vitro ADAARN Cc1cc2ccccc2[nH]c1=O 16343284 343043523 /nfs/dbraw/zinc/04/35/23/343043523.db2.gz POYSUXIHCXBJPN-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1cccc(CO)c1F 16159778 343043546 /nfs/dbraw/zinc/04/35/46/343043546.db2.gz QUXNTFQQUQFLDI-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN CN(C)c1ccc(C=O)c(O)c1 16124794 343043657 /nfs/dbraw/zinc/04/36/57/343043657.db2.gz KURCTZNCAHYQOV-UHFFFAOYSA-N 0 0 165.192 1.271 50 0 in-vitro ADAARN Cc1c(F)cccc1NN 16159868 343043696 /nfs/dbraw/zinc/04/36/96/343043696.db2.gz OJVHMRFZNJHDNJ-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 ADAARN Cc1nnc2n1C[C@H](C)S2 16363452 343043725 /nfs/dbraw/zinc/04/37/25/343043725.db2.gz PAPUMJVPYPMRSK-BYPYZUCNSA-N 0 0 155.226 1.081 50 0 ADAARN Cc1cccc(C=O)c1F 16159776 343043732 /nfs/dbraw/zinc/04/37/32/343043732.db2.gz CERGYJCALDGESV-UHFFFAOYSA-N 0 0 138.141 1.947 50 0 in-vitro ADAARN Cc1nnc2n1C[C@@H](C)S2 16363451 343043737 /nfs/dbraw/zinc/04/37/37/343043737.db2.gz PAPUMJVPYPMRSK-SCSAIBSYSA-N 0 0 155.226 1.081 50 0 ADAARN Cc1cc2c(cc1N)OCO2 16284329 343043738 /nfs/dbraw/zinc/04/37/38/343043738.db2.gz PFLGEPXBHVTBNJ-UHFFFAOYSA-N 0 0 151.165 1.306 50 0 in-vitro ADAARN Cc1cc(C)c(O)cn1 16125315 343043741 /nfs/dbraw/zinc/04/37/41/343043741.db2.gz OICQOTPIZHVKQL-UHFFFAOYSA-N 0 0 123.155 1.404 50 0 ADAARN Cc1[nH]c2ccccc2c(=O)c1O 16343276 343043760 /nfs/dbraw/zinc/04/37/60/343043760.db2.gz FSCXZVPPDJYLDD-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 in-vitro ADAARN Cc1nc2cc(Cl)cnc2[nH]1 16249012 343043762 /nfs/dbraw/zinc/04/37/62/343043762.db2.gz ZVIVLVMOMHEHIU-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1cc(F)ncc1N 16159661 343043764 /nfs/dbraw/zinc/04/37/64/343043764.db2.gz HZGRTGMOAWUAAA-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN C[C@H]1CN(C(=O)C2CC2)C[C@@H](C)O1 16603170 343043881 /nfs/dbraw/zinc/04/38/81/343043881.db2.gz AYPDTMCLPMYEGM-OCAPTIKFSA-N 0 0 183.251 1.032 50 0 ADAARN CCC(CC)NC(=O)[C@@H]1CCCO1 16580531 343043898 /nfs/dbraw/zinc/04/38/98/343043898.db2.gz DXACWKPGGPOUJA-VIFPVBQESA-N 0 0 185.267 1.470 50 0 ADAARN Cc1c(N)ncnc1Cl 16696902 343043927 /nfs/dbraw/zinc/04/39/27/343043927.db2.gz JCIGQYDCSFFHPI-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN CCCCSc1nccc(=O)[nH]1 16639465 343043936 /nfs/dbraw/zinc/04/39/36/343043936.db2.gz FCXIAZMHGVYTNT-UHFFFAOYSA-N 0 0 184.264 1.662 50 0 ADAARN Cc1cc2c[nH]nc2cc1N 16678111 343044008 /nfs/dbraw/zinc/04/40/08/343044008.db2.gz WFMLWPRGJHUSEX-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN CCc1cc(Cl)nc(N)n1 16696814 343044013 /nfs/dbraw/zinc/04/40/13/343044013.db2.gz GZOWPTJWHDWHPK-UHFFFAOYSA-N 0 0 157.604 1.275 50 0 in-vitro ADAARN CNC(=O)c1ccc(F)cc1F 16648546 343044054 /nfs/dbraw/zinc/04/40/54/343044054.db2.gz XNBLEAGPKPYTCT-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 ADAARN CNC(=O)c1cccnc1Cl 16576875 343044066 /nfs/dbraw/zinc/04/40/66/343044066.db2.gz AVRKRDJKETWGRR-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 in-vitro ADAARN CC[C@H](C)c1cc(N)n[nH]1 16677940 343044123 /nfs/dbraw/zinc/04/41/23/343044123.db2.gz HGIUJMQEDPSCJR-YFKPBYRVSA-N 0 0 139.202 1.505 50 0 in-vitro ADAARN Cc1ccc2[nH]ccc2n1 16678032 343044149 /nfs/dbraw/zinc/04/41/49/343044149.db2.gz WGRRBPXKOSKCJO-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN CCC(CC)NC(=O)[C@H]1CCCO1 16580533 343044154 /nfs/dbraw/zinc/04/41/54/343044154.db2.gz DXACWKPGGPOUJA-SECBINFHSA-N 0 0 185.267 1.470 50 0 ADAARN Cc1cc(C(=O)NCCC(C)C)no1 16580358 343044158 /nfs/dbraw/zinc/04/41/58/343044158.db2.gz GPYVUUJEZJFNBQ-UHFFFAOYSA-N 0 0 196.250 1.759 50 0 ADAARN CCCNC(=O)c1ccc(Cl)nc1 16576866 343044164 /nfs/dbraw/zinc/04/41/64/343044164.db2.gz CFWYGEMTTSEELO-UHFFFAOYSA-N 0 0 198.653 1.875 50 0 in-vitro ADAARN C[C@H]1CC(=O)c2c[nH]nc2C1 16650294 343044196 /nfs/dbraw/zinc/04/41/96/343044196.db2.gz UJLZHAZPWCUTDP-RXMQYKEDSA-N 0 0 150.181 1.175 50 0 ADAARN CCC(CC)NC(=O)c1cc(C)on1 16602962 343044204 /nfs/dbraw/zinc/04/42/04/343044204.db2.gz YMSDTJIHYLKQPO-UHFFFAOYSA-N 0 0 196.250 1.901 50 0 ADAARN Cc1n[nH]c2cc(N)ccc12 16677961 343044217 /nfs/dbraw/zinc/04/42/17/343044217.db2.gz HWSCSUHNTVVKSR-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1cn2cccc(N)c2n1 16696631 343044243 /nfs/dbraw/zinc/04/42/43/343044243.db2.gz IAWOZJVIXLAJEV-UHFFFAOYSA-N 0 0 147.181 1.225 50 0 in-vitro ADAARN CC(O)(C1CC1)C1CC1 16576223 343044292 /nfs/dbraw/zinc/04/42/92/343044292.db2.gz BOYDTXNAECZPAU-UHFFFAOYSA-N 0 0 126.199 1.557 50 0 in-vitro ADAARN C[C@H]1CN(C(=O)C2CC2)C[C@H](C)O1 16603172 343044313 /nfs/dbraw/zinc/04/43/13/343044313.db2.gz AYPDTMCLPMYEGM-YUMQZZPRSA-N 0 0 183.251 1.032 50 0 ADAARN Cc1ccc2c(c1)nc(CO)n2C 16576872 343044323 /nfs/dbraw/zinc/04/43/23/343044323.db2.gz GLLWHKGUVVPVPF-UHFFFAOYSA-N 0 0 176.219 1.374 50 0 in-vitro ADAARN CC(C)N1CCCC(=O)C1 16698052 343044465 /nfs/dbraw/zinc/04/44/65/343044465.db2.gz CYQIRCHOEWIART-UHFFFAOYSA-N 0 0 141.214 1.060 50 0 in-vitro ADAARN Cc1cccc([C@@H](C(=O)[O-])[NH+](C)C)c1 16745282 343044541 /nfs/dbraw/zinc/04/45/41/343044541.db2.gz QBABJNHFWCOFLW-JTQLQIEISA-N 0 0 193.246 1.682 50 0 in-vitro ADAARN Cc1ccc([C@@H](C(=O)[O-])[NH+](C)C)cc1 16739301 343044546 /nfs/dbraw/zinc/04/45/46/343044546.db2.gz FPPJNXPDVUZZPS-JTQLQIEISA-N 0 0 193.246 1.682 50 0 in-vitro ADAARN Cc1nn(C)cc1Cl 16697473 343044549 /nfs/dbraw/zinc/04/45/49/343044549.db2.gz OILOPOQPXXGBIR-UHFFFAOYSA-N 0 0 130.578 1.382 50 0 in-vitro ADAARN CCc1cc(OC)cc(=O)o1 16697912 343044697 /nfs/dbraw/zinc/04/46/97/343044697.db2.gz CRYDMVQAZDVQSO-UHFFFAOYSA-N 0 0 154.165 1.211 50 0 ADAARN CN(C)c1cc(Cl)ncn1 16844266 343044761 /nfs/dbraw/zinc/04/47/61/343044761.db2.gz WAGVAZQFCOMORW-UHFFFAOYSA-N 0 0 157.604 1.196 50 0 in-vitro ADAARN Cc1ccc([C@H](C(=O)[O-])[NH+](C)C)cc1 16739300 343044819 /nfs/dbraw/zinc/04/48/19/343044819.db2.gz FPPJNXPDVUZZPS-SNVBAGLBSA-N 0 0 193.246 1.682 50 0 in-vitro ADAARN CC1CCN(C(=S)NC2CC2)CC1 16957868 343044939 /nfs/dbraw/zinc/04/49/39/343044939.db2.gz XWQHCVHPONLROA-UHFFFAOYSA-N 0 0 198.335 1.755 50 0 ADAARN CC[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 16957882 343044972 /nfs/dbraw/zinc/04/49/72/343044972.db2.gz BNPRJXOZCZKGAH-GUBZILKMSA-N 0 0 199.294 1.668 50 0 ADAARN CCn1c(C(C)(C)O)n[nH]c1=S 16957789 343045026 /nfs/dbraw/zinc/04/50/26/343045026.db2.gz QWZCKMWFTZDDAQ-UHFFFAOYSA-N 0 0 187.268 1.188 50 0 ADAARN Cc1cccc(N2CN=NC2=S)c1 16957816 343045077 /nfs/dbraw/zinc/04/50/77/343045077.db2.gz DTLBRQPACDBOKX-UHFFFAOYSA-N 0 0 191.259 1.864 50 0 ADAARN CN(C)Cc1ccc(C=O)s1 16943062 343045136 /nfs/dbraw/zinc/04/51/36/343045136.db2.gz XTLGJZIONFAKKA-UHFFFAOYSA-N 0 0 169.249 1.622 50 0 ADAARN CC1(C)CC(=O)c2c[nH]nc2C1 16957715 343045242 /nfs/dbraw/zinc/04/52/42/343045242.db2.gz LNOAXGPGVISHPB-UHFFFAOYSA-N 0 0 164.208 1.565 50 0 in-vitro ADAARN Cc1cccc(NC(=O)CN(C)C)c1 16957830 343045259 /nfs/dbraw/zinc/04/52/59/343045259.db2.gz MADHPCFVEGNUNN-UHFFFAOYSA-N 0 0 192.262 1.495 50 0 ADAARN Cc1cc(=O)[nH]c2c1CCCC2 16974297 343045408 /nfs/dbraw/zinc/04/54/08/343045408.db2.gz DKNZOMYQYUQHSV-UHFFFAOYSA-N 0 0 163.220 1.562 50 0 ADAARN Cc1csc2[nH]cnc(=O)c12 16977286 343045436 /nfs/dbraw/zinc/04/54/36/343045436.db2.gz HRKYSEOOABTTCJ-UHFFFAOYSA-N 0 0 166.205 1.293 50 0 in-vitro ADAARN CCCC(=[NH2+])OCC 17014696 343045445 /nfs/dbraw/zinc/04/54/45/343045445.db2.gz JEZVIUQRUWOXRY-UHFFFAOYSA-N 0 0 115.176 1.800 50 0 ADAARN Cc1c([O-])c2ccccc2[nH]c1=O 17022012 343045496 /nfs/dbraw/zinc/04/54/96/343045496.db2.gz UQAOPJGHDFCPDK-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 ADAARN Cc1cc2[nH]c(N)[nH+]c2cc1C 17025187 343045581 /nfs/dbraw/zinc/04/55/81/343045581.db2.gz YPFQISHSXCFZMU-UHFFFAOYSA-N 0 0 161.208 1.762 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2c1CCC2 16974292 343045603 /nfs/dbraw/zinc/04/56/03/343045603.db2.gz HFLWTMZFPBSEFU-UHFFFAOYSA-N 0 0 149.193 1.172 50 0 in-vitro ADAARN CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC 17352414 343046193 /nfs/dbraw/zinc/04/61/93/343046193.db2.gz YXFJXZHEINXRQW-OOZYFLPDSA-N 0 0 172.224 1.363 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2cc(N)ccc12 17180785 343046362 /nfs/dbraw/zinc/04/63/62/343046362.db2.gz MJXYFLJHTUSJGU-UHFFFAOYSA-N 0 0 174.203 1.419 50 0 biogenic,in-vitro ADAARN CC(C)[C@H]([NH3+])C(C)(C)C(=O)[O-] 17484398 343046627 /nfs/dbraw/zinc/04/66/27/343046627.db2.gz UQUZZTXRNBZFPZ-LURJTMIESA-N 0 0 159.229 1.081 50 0 ADAARN CC(C)C[C@H](O)CC(C)(C)O 17407803 343046709 /nfs/dbraw/zinc/04/67/09/343046709.db2.gz ITUSHZAINIWHAL-QMMMGPOBSA-N 0 0 160.257 1.554 50 0 ADAARN CC(C)C[C@@H](O)CC(C)(C)O 17407801 343046823 /nfs/dbraw/zinc/04/68/23/343046823.db2.gz ITUSHZAINIWHAL-MRVPVSSYSA-N 0 0 160.257 1.554 50 0 ADAARN C[N@H+](CC(=O)[O-])CC(C)(C)C 17409078 343046858 /nfs/dbraw/zinc/04/68/58/343046858.db2.gz YMUHXYNTHUXEOB-UHFFFAOYSA-N 0 0 159.229 1.049 50 0 ADAARN CC(C)[C@@H]([NH3+])C(C)(C)C(=O)[O-] 17484397 343046920 /nfs/dbraw/zinc/04/69/20/343046920.db2.gz UQUZZTXRNBZFPZ-ZCFIWIBFSA-N 0 0 159.229 1.081 50 0 ADAARN C[C@H](CC(N)=O)CC(C)(C)C 17408430 343046929 /nfs/dbraw/zinc/04/69/29/343046929.db2.gz SBSCDYTYNSHRIX-SSDOTTSWSA-N 0 0 157.257 1.934 50 0 in-vitro ADAARN CC(C)(CO)OCC(F)(F)F 17438743 343046933 /nfs/dbraw/zinc/04/69/33/343046933.db2.gz CXMBORUHYPHDGN-UHFFFAOYSA-N 0 0 172.146 1.336 50 0 ADAARN CN(O)C(=O)OC(C)(C)C 17429358 343046953 /nfs/dbraw/zinc/04/69/53/343046953.db2.gz BFTVWTYYQWTLQL-UHFFFAOYSA-N 0 0 147.174 1.243 50 0 in-vitro ADAARN C[NH+](C)[C@H](C(=O)[O-])C(C)(C)C 17406556 343046957 /nfs/dbraw/zinc/04/69/57/343046957.db2.gz IXSYUULNYWPWNY-ZCFIWIBFSA-N 0 0 159.229 1.047 50 0 ADAARN CCOC(=O)CC(F)(F)CC 17673581 343047000 /nfs/dbraw/zinc/04/70/00/343047000.db2.gz FWGLVXXUZJIHFV-UHFFFAOYSA-N 0 0 166.167 1.985 50 0 ADAARN CCn1c(C)ccc1C=O 17811745 343047241 /nfs/dbraw/zinc/04/72/41/343047241.db2.gz DSOIXNQTUQYWRB-UHFFFAOYSA-N 0 0 137.182 1.629 50 0 in-vitro ADAARN Cc1ccc(-c2nnc(N)o2)cc1 17957910 343047274 /nfs/dbraw/zinc/04/72/74/343047274.db2.gz AXAUHVYAAUVJQR-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1n[nH]cc1Cl 17946022 343047302 /nfs/dbraw/zinc/04/73/02/343047302.db2.gz LCDKUXJKMAFCTI-UHFFFAOYSA-N 0 0 116.551 1.372 50 0 ADAARN CC(C)c1n[nH]c(=S)n1C 17957867 343047383 /nfs/dbraw/zinc/04/73/83/343047383.db2.gz GYHLFQXWXOVOKL-UHFFFAOYSA-N 0 0 157.242 1.601 50 0 in-vitro ADAARN Cc1ccc2nc[nH]c(=O)c2c1 17819373 343047405 /nfs/dbraw/zinc/04/74/05/343047405.db2.gz JUCDXPIFJIVICL-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(-c2cccnc2)n1 18083701 343047626 /nfs/dbraw/zinc/04/76/26/343047626.db2.gz XCFHAJVBGFMEBM-UHFFFAOYSA-N 0 0 187.202 1.140 50 0 ADAARN CCc1c(C)[nH]c(=S)[nH]c1=O 18068138 343047671 /nfs/dbraw/zinc/04/76/71/343047671.db2.gz UMBJMJGRRXHYBN-UHFFFAOYSA-N 0 0 170.237 1.303 50 0 ADAARN Cc1cc(=O)[nH]c(-c2ccccc2)n1 18061431 343047757 /nfs/dbraw/zinc/04/77/57/343047757.db2.gz BQXCSFIZYMLIAU-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 in-vitro ADAARN Cc1nc2c(ccc3nsnc32)[nH]1 18128467 343047774 /nfs/dbraw/zinc/04/77/74/343047774.db2.gz UPJXPKBDSWPUKT-UHFFFAOYSA-N 0 0 190.231 1.876 50 0 ADAARN CCCC(=O)N1C[C@H](C)O[C@H](C)C1 18114948 343047859 /nfs/dbraw/zinc/04/78/59/343047859.db2.gz LCNITFANPAPNTA-DTORHVGOSA-N 0 0 185.267 1.422 50 0 ADAARN Cc1nc(-c2ccccc2)cc(=O)[nH]1 18024402 343047896 /nfs/dbraw/zinc/04/78/96/343047896.db2.gz YIDRCIOAPLVRFZ-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c(-c2cccs2)n1 18140172 343047903 /nfs/dbraw/zinc/04/79/03/343047903.db2.gz TYKIRFJIWDATLM-UHFFFAOYSA-N 0 0 192.243 1.807 50 0 ADAARN Cc1nc2ccc(Cl)cc2c(=O)[nH]1 18098141 343047961 /nfs/dbraw/zinc/04/79/61/343047961.db2.gz VVMQUCPOLAQEBB-UHFFFAOYSA-N 0 0 194.621 1.885 50 0 ADAARN Cc1cc(-c2ccccc2)nc(=O)[nH]1 18037458 343047995 /nfs/dbraw/zinc/04/79/95/343047995.db2.gz BVXPGAJYYBYTDJ-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 ADAARN CC(C)Cc1nnc(N)s1 18202651 343048165 /nfs/dbraw/zinc/04/81/65/343048165.db2.gz GOGZJIYMDRZJII-UHFFFAOYSA-N 0 0 157.242 1.319 50 0 in-vitro ADAARN CCc1cc2c(=O)nc[nH]c2s1 18193916 343048241 /nfs/dbraw/zinc/04/82/41/343048241.db2.gz GXZAQJCUXCKYKB-UHFFFAOYSA-N 0 0 180.232 1.547 50 0 in-vitro ADAARN Cc1[nH]c(=S)[nH]c(=O)c1C(C)C 18324334 343048451 /nfs/dbraw/zinc/04/84/51/343048451.db2.gz FQTGOBHHRJLGLH-UHFFFAOYSA-N 0 0 184.264 1.864 50 0 ADAARN Cc1cc(=O)n(-c2ccccc2)[nH]1 18203737 343048472 /nfs/dbraw/zinc/04/84/72/343048472.db2.gz QELUYTUMUWHWMC-UHFFFAOYSA-N 0 0 174.203 1.799 50 0 fda ADAARN CCCCC(=O)N1C[C@H](C)O[C@H](C)C1 18175775 343048538 /nfs/dbraw/zinc/04/85/38/343048538.db2.gz DEZBVYKDIIJFKN-AOOOYVTPSA-N 0 0 199.294 1.812 50 0 ADAARN O[C@@H]1CCC[C@@H]2C[C@@H]2CC1 18743484 343048843 /nfs/dbraw/zinc/04/88/43/343048843.db2.gz LHQPCKYMINRXLT-HRDYMLBCSA-N 0 0 140.226 1.948 50 0 ADAARN C[C@H]1CN1C(=O)OC(C)(C)C 18671635 343048962 /nfs/dbraw/zinc/04/89/62/343048962.db2.gz VQLIJOWSVJKBFP-AADKRJSRSA-N 0 0 157.213 1.626 50 0 in-vitro ADAARN Cc1nc(N)ccc1Br 19015078 343049108 /nfs/dbraw/zinc/04/91/08/343049108.db2.gz SEOZHXRTVJPQPZ-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cc(CO)nn1-c1ccccc1 19045839 343049119 /nfs/dbraw/zinc/04/91/19/343049119.db2.gz NYMYOBPNSXJNOO-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 ADAARN CCCC(CO)(CO)CCC 19075552 343049212 /nfs/dbraw/zinc/04/92/12/343049212.db2.gz VDSSCEGRDWUQAP-UHFFFAOYSA-N 0 0 160.257 1.558 50 0 in-vitro ADAARN C[N@H+](CC(=O)[O-])Cc1ccccc1F 19087841 343049234 /nfs/dbraw/zinc/04/92/34/343049234.db2.gz VBJVNEZNOCBBPI-UHFFFAOYSA-N 0 0 197.209 1.342 50 0 in-vitro ADAARN Cc1cc(N)ncc1Br 19015120 343049283 /nfs/dbraw/zinc/04/92/83/343049283.db2.gz JDNCMHOKWINDKI-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN O=C1[C@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12 18986494 343049353 /nfs/dbraw/zinc/04/93/53/343049353.db2.gz SWXFJKCEUFAWEZ-STRDHONQSA-N 0 0 148.205 1.477 50 0 ADAARN Cc1cc(C2CC2)ncn1 18899213 343049365 /nfs/dbraw/zinc/04/93/65/343049365.db2.gz IRFIOUVSBKJORS-UHFFFAOYSA-N 0 0 134.182 1.662 50 0 ADAARN Cc1[nH]nc(N)c1-c1ccncc1 19046026 343049382 /nfs/dbraw/zinc/04/93/82/343049382.db2.gz MUHMOPBFQRSENZ-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN CN(C)c1ccccn1 19014797 343049390 /nfs/dbraw/zinc/04/93/90/343049390.db2.gz PSHKMPUSSFXUIA-UHFFFAOYSA-N 0 0 122.171 1.148 50 0 in-vitro ADAARN CC(C)Oc1ccc(C=O)cc1CO 19087944 343049489 /nfs/dbraw/zinc/04/94/89/343049489.db2.gz JQXDMMRPSMKGSR-UHFFFAOYSA-N 0 0 194.230 1.779 50 0 in-vitro ADAARN Cc1nc2ccc(NN)cc2s1 19089464 343049621 /nfs/dbraw/zinc/04/96/21/343049621.db2.gz MWCLWAXPDLPJEU-UHFFFAOYSA-N 0 0 179.248 1.890 50 0 ADAARN Cc1cc(N)n(CCC(C)C)n1 19090088 343049625 /nfs/dbraw/zinc/04/96/25/343049625.db2.gz WHTGOVCAWBYHEX-UHFFFAOYSA-N 0 0 167.256 1.820 50 0 in-vitro ADAARN CCCCn1ncc(C)c1N 19090105 343049626 /nfs/dbraw/zinc/04/96/26/343049626.db2.gz WLSUBAQIYOSKAX-UHFFFAOYSA-N 0 0 153.229 1.574 50 0 in-vitro ADAARN Cc1cnn(CC(C)C)c1N 19090108 343049631 /nfs/dbraw/zinc/04/96/31/343049631.db2.gz VGNLOSPYMNAZTA-UHFFFAOYSA-N 0 0 153.229 1.430 50 0 in-vitro ADAARN CCc1nnc(CNC(C)C)o1 19089826 343049636 /nfs/dbraw/zinc/04/96/36/343049636.db2.gz BBJQHAJAIIFZFI-UHFFFAOYSA-N 0 0 169.228 1.130 50 0 ADAARN CN(Cc1ccccc1)C(N)=S 19089029 343049654 /nfs/dbraw/zinc/04/96/54/343049654.db2.gz VGECWZHYDMFANY-UHFFFAOYSA-N 0 0 180.276 1.362 50 0 in-vitro ADAARN Cc1nc(-c2cccc(N)c2)n[nH]1 19089377 343049691 /nfs/dbraw/zinc/04/96/91/343049691.db2.gz ZULNBCXKBBLYRY-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN C[C@H]1CCCCN1C(N)=S 19089025 343049707 /nfs/dbraw/zinc/04/97/07/343049707.db2.gz YBOYYKMMFLBHPT-LURJTMIESA-N 0 0 158.270 1.104 50 0 ADAARN CC(C)[C@H](C)n1nccc1N 19090069 343049759 /nfs/dbraw/zinc/04/97/59/343049759.db2.gz ZAOULOXSSNTGTN-ZETCQYMHSA-N 0 0 153.229 1.682 50 0 in-vitro ADAARN CC(C)[C@@H](C)n1nccc1N 19090066 343049768 /nfs/dbraw/zinc/04/97/68/343049768.db2.gz ZAOULOXSSNTGTN-SSDOTTSWSA-N 0 0 153.229 1.682 50 0 in-vitro ADAARN Cc1cnn(C2CCCC2)c1N 19090117 343049791 /nfs/dbraw/zinc/04/97/91/343049791.db2.gz BFFFJOQCUYPKGU-UHFFFAOYSA-N 0 0 165.240 1.889 50 0 in-vitro ADAARN CC(C)c1noc([C@@H](C)N)n1 19089571 343049810 /nfs/dbraw/zinc/04/98/10/343049810.db2.gz YKCAYAQNJASPLT-RXMQYKEDSA-N 0 0 155.201 1.213 50 0 ADAARN CC(C)Cc1noc([C@H](C)N)n1 19089581 343049828 /nfs/dbraw/zinc/04/98/28/343049828.db2.gz UADCXLYXFTVSFE-LURJTMIESA-N 0 0 169.228 1.288 50 0 ADAARN CCCCn1nccc1N 19090063 343049862 /nfs/dbraw/zinc/04/98/62/343049862.db2.gz IQMRCZGRXUSTNT-UHFFFAOYSA-N 0 0 139.202 1.265 50 0 in-vitro ADAARN CCC[NH+]1CCC(CC(=O)[O-])CC1 19089702 343049904 /nfs/dbraw/zinc/04/99/04/343049904.db2.gz QJNJHSMOWSYJLH-UHFFFAOYSA-N 0 0 185.267 1.583 50 0 in-vitro ADAARN C[C@H](N)c1nc(-c2ccncc2)no1 19089594 343049917 /nfs/dbraw/zinc/04/99/17/343049917.db2.gz QGJJFECXVDIPCW-LURJTMIESA-N 0 0 190.206 1.151 50 0 ADAARN CC(C)c1noc([C@H](C)N)n1 19089575 343050000 /nfs/dbraw/zinc/05/00/00/343050000.db2.gz YKCAYAQNJASPLT-YFKPBYRVSA-N 0 0 155.201 1.213 50 0 ADAARN CC(C)Cc1noc([C@@H](C)N)n1 19089578 343050010 /nfs/dbraw/zinc/05/00/10/343050010.db2.gz UADCXLYXFTVSFE-ZCFIWIBFSA-N 0 0 169.228 1.288 50 0 ADAARN C[NH+]1CCC(CCC(=O)[O-])CC1 19090701 343050139 /nfs/dbraw/zinc/05/01/39/343050139.db2.gz PXRPKCZPIPJKJB-UHFFFAOYSA-N 0 0 171.240 1.193 50 0 ADAARN CCC(=O)c1ccnn1C 19091495 343050158 /nfs/dbraw/zinc/05/01/58/343050158.db2.gz VEIKYWKMARNCDH-UHFFFAOYSA-N 0 0 138.170 1.013 50 0 in-vitro ADAARN Cc1cccn2cc(CO)nc12 19091543 343050168 /nfs/dbraw/zinc/05/01/68/343050168.db2.gz USLQEDJXTXXZAC-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN C[N@@H+]1CCC[C@@H](CCC(=O)[O-])C1 19090695 343050195 /nfs/dbraw/zinc/05/01/95/343050195.db2.gz FVKWNSIHIYFCMH-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN Cc1cccc2ncc(CO)n12 19091587 343050204 /nfs/dbraw/zinc/05/02/04/343050204.db2.gz MVDFZQQVFPAFCJ-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN CC(C)Nc1ncc(C=O)cn1 19091560 343050207 /nfs/dbraw/zinc/05/02/07/343050207.db2.gz IMBOMYGUCUKZMX-UHFFFAOYSA-N 0 0 165.196 1.109 50 0 in-vitro ADAARN CCc1cc(Cl)nc(N(C)C)n1 19090417 343050233 /nfs/dbraw/zinc/05/02/33/343050233.db2.gz RAASKXZZDRRVPI-UHFFFAOYSA-N 0 0 185.658 1.758 50 0 in-vitro ADAARN C[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 19090698 343050242 /nfs/dbraw/zinc/05/02/42/343050242.db2.gz FVKWNSIHIYFCMH-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CCc1ccc(C=O)nc1 19090982 343050258 /nfs/dbraw/zinc/05/02/58/343050258.db2.gz PPUYLXOFOVDYKU-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 in-vitro ADAARN Cc1cccn2c(CO)cnc12 19091583 343050286 /nfs/dbraw/zinc/05/02/86/343050286.db2.gz BBSIMWBQHYAZGW-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN C[C@H](CC(=O)[O-])[NH+]1CCCCC1 19092787 343050595 /nfs/dbraw/zinc/05/05/95/343050595.db2.gz JTTZPHBCJGTUME-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN C[C@H](CC(=O)[O-])[NH+]1CCCCCC1 19091969 343050613 /nfs/dbraw/zinc/05/06/13/343050613.db2.gz KDBUNGNZEYBRRK-SECBINFHSA-N 0 0 185.267 1.726 50 0 in-vitro ADAARN CCc1nccn1CC(C)=O 19092765 343050619 /nfs/dbraw/zinc/05/06/19/343050619.db2.gz MDLJJPUNYDXLOY-UHFFFAOYSA-N 0 0 152.197 1.035 50 0 in-vitro ADAARN Cc1cc(C)n([C@H](C)CO)n1 19092286 343050644 /nfs/dbraw/zinc/05/06/44/343050644.db2.gz ZLIFVPLSYALZRM-MRVPVSSYSA-N 0 0 154.213 1.053 50 0 in-vitro ADAARN CC(C)[N@H+](C)C[C@H](C)C(=O)[O-] 19092094 343050652 /nfs/dbraw/zinc/05/06/52/343050652.db2.gz XKDVXLIOJSJJIJ-ZETCQYMHSA-N 0 0 159.229 1.047 50 0 ADAARN C[C@H]1CCC(=O)N1c1cccc(N)c1 19092153 343050697 /nfs/dbraw/zinc/05/06/97/343050697.db2.gz HSOSVRQUSPTFGY-QMMMGPOBSA-N 0 0 190.246 1.784 50 0 in-vitro ADAARN CN(C)Cc1cncc(Cl)n1 19092025 343050711 /nfs/dbraw/zinc/05/07/11/343050711.db2.gz KZPIIZVVZFYZAO-UHFFFAOYSA-N 0 0 171.631 1.192 50 0 ADAARN Cc1cccc2oc(CN)nc12 19092387 343050736 /nfs/dbraw/zinc/05/07/36/343050736.db2.gz HPABFBCXEHCNFO-UHFFFAOYSA-N 0 0 162.192 1.595 50 0 ADAARN CNC(=O)c1ccnc(Cl)c1 19092494 343050747 /nfs/dbraw/zinc/05/07/47/343050747.db2.gz HZCPKEZVYGEGEN-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 in-vitro ADAARN Cc1ccc(C(=O)NC(C)C)cc1N 19092699 343050761 /nfs/dbraw/zinc/05/07/61/343050761.db2.gz BOJJGTFACPPFRY-UHFFFAOYSA-N 0 0 192.262 1.715 50 0 in-vitro ADAARN Cc1cc(C)n([C@@H](C)CO)n1 19092282 343050772 /nfs/dbraw/zinc/05/07/72/343050772.db2.gz ZLIFVPLSYALZRM-QMMMGPOBSA-N 0 0 154.213 1.053 50 0 in-vitro ADAARN CNC(=O)c1ccc(Cl)c(N)c1 19092244 343050796 /nfs/dbraw/zinc/05/07/96/343050796.db2.gz NHUPPRHOYJQRER-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 in-vitro ADAARN Cc1ncc(C)c(Cl)n1 19091751 343050868 /nfs/dbraw/zinc/05/08/68/343050868.db2.gz QOKSKBJSPUYZAL-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN CC(C)[N@H+](C)C[C@@H](C)C(=O)[O-] 19092091 343050899 /nfs/dbraw/zinc/05/08/99/343050899.db2.gz XKDVXLIOJSJJIJ-SSDOTTSWSA-N 0 0 159.229 1.047 50 0 ADAARN Cc1cc(C(=O)NC(C)C)ccc1N 19092997 343051022 /nfs/dbraw/zinc/05/10/22/343051022.db2.gz RXNCBCWEWIPAST-UHFFFAOYSA-N 0 0 192.262 1.715 50 0 in-vitro ADAARN CCCNC(=O)c1ccc(N)c(C)c1 19092884 343051026 /nfs/dbraw/zinc/05/10/26/343051026.db2.gz LTSSWBNTHWREGG-UHFFFAOYSA-N 0 0 192.262 1.717 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccnc(Cl)c1 19092962 343051091 /nfs/dbraw/zinc/05/10/91/343051091.db2.gz QZSSGGZMSWRLKH-UHFFFAOYSA-N 0 0 198.653 1.873 50 0 in-vitro ADAARN CCc1noc(-c2cccc(N)c2)n1 19093053 343051098 /nfs/dbraw/zinc/05/10/98/343051098.db2.gz QNURCZCTYZDDJD-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 in-vitro ADAARN Cc1ccc(C[N@H+](C)CC(=O)[O-])cc1 19093370 343051108 /nfs/dbraw/zinc/05/11/08/343051108.db2.gz HFUDWFJICPXCJB-UHFFFAOYSA-N 0 0 193.246 1.511 50 0 in-vitro ADAARN CC(C)c1nnsc1CO 19093257 343051117 /nfs/dbraw/zinc/05/11/17/343051117.db2.gz OQVHEYZFBHVBKH-UHFFFAOYSA-N 0 0 158.226 1.154 50 0 in-vitro ADAARN CCc1nc(CO)cs1 19092941 343051125 /nfs/dbraw/zinc/05/11/25/343051125.db2.gz KRZHQRCFCRJSTJ-UHFFFAOYSA-N 0 0 143.211 1.198 50 0 in-vitro ADAARN Cc1noc(-c2ccccc2N)n1 19093087 343051139 /nfs/dbraw/zinc/05/11/39/343051139.db2.gz PENHPXCQTHIVKF-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN CC(C)c1nccc(C=O)n1 19093265 343051146 /nfs/dbraw/zinc/05/11/46/343051146.db2.gz IXTUBCRXFCUJQX-UHFFFAOYSA-N 0 0 150.181 1.413 50 0 in-vitro ADAARN CC[C@H]1CCCCN1C(=O)CC(C)=O 19093704 343051175 /nfs/dbraw/zinc/05/11/75/343051175.db2.gz HIRLALHAPSIRQO-JTQLQIEISA-N 0 0 197.278 1.757 50 0 in-vitro ADAARN CN(C)c1ccc(N)c2cccnc12 19093302 343051178 /nfs/dbraw/zinc/05/11/78/343051178.db2.gz WXSNKYOYSOHGJQ-UHFFFAOYSA-N 0 0 187.246 1.883 50 0 in-vitro ADAARN CC(C)Nc1ccnc(Cl)n1 19092992 343051181 /nfs/dbraw/zinc/05/11/81/343051181.db2.gz LTFNDXISRKPGHC-UHFFFAOYSA-N 0 0 171.631 1.950 50 0 in-vitro ADAARN CCc1noc(-c2ccccc2N)n1 19093173 343051186 /nfs/dbraw/zinc/05/11/86/343051186.db2.gz URCSOIPMLRVRLU-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 in-vitro ADAARN Cc1noc(-c2cccc(N)c2)n1 19093137 343051199 /nfs/dbraw/zinc/05/11/99/343051199.db2.gz UBQBMEOGPUBDNQ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cc2c(cc1C=O)OCCO2 19092922 343051219 /nfs/dbraw/zinc/05/12/19/343051219.db2.gz HQDFDCPSGBNTRJ-UHFFFAOYSA-N 0 0 178.187 1.579 50 0 in-vitro ADAARN CCc1ccc(CNN)cc1 19163380 343051499 /nfs/dbraw/zinc/05/14/99/343051499.db2.gz YUBWRJFBZNBNKZ-UHFFFAOYSA-N 0 0 150.225 1.212 50 0 in-vitro ADAARN CN(N)C1CCCCC1 19167536 343051508 /nfs/dbraw/zinc/05/15/08/343051508.db2.gz KCHCXGVQNDVSKB-UHFFFAOYSA-N 0 0 128.219 1.125 50 0 ADAARN CCCCCC[C@H](C)NN 19167664 343051602 /nfs/dbraw/zinc/05/16/02/343051602.db2.gz FODQIVGFADUBKE-QMMMGPOBSA-N 0 0 144.262 1.809 50 0 in-man ADAARN C[C@H](Cc1ccccc1)NN 19167667 343051648 /nfs/dbraw/zinc/05/16/48/343051648.db2.gz VXTWEDPZMSVFEF-MRVPVSSYSA-N 0 0 150.225 1.081 50 0 in-man ADAARN C[C@H](NN)c1ccccc1 19171194 343052021 /nfs/dbraw/zinc/05/20/21/343052021.db2.gz HHRZAEJMHSGZNP-ZETCQYMHSA-N 0 0 136.198 1.211 50 0 in-man ADAARN Cc1ccc(CNN)cc1F 19172897 343052063 /nfs/dbraw/zinc/05/20/63/343052063.db2.gz PLGFNGREPDIYMN-UHFFFAOYSA-N 0 0 154.188 1.097 50 0 ADAARN C[C@H](NN)C1CCCCC1 19168789 343052066 /nfs/dbraw/zinc/05/20/66/343052066.db2.gz RUKUORIYNWXLFZ-ZETCQYMHSA-N 0 0 142.246 1.419 50 0 ADAARN C[C@H]1CCC[C@@H](C)N1N 19169210 343052099 /nfs/dbraw/zinc/05/20/99/343052099.db2.gz UAHWWAIVYPJROV-KNVOCYPGSA-N 0 0 128.219 1.123 50 0 in-vitro ADAARN CC(C)NCC(F)(F)F 19263191 343052412 /nfs/dbraw/zinc/05/24/12/343052412.db2.gz HGYBLSGXXVTNCG-UHFFFAOYSA-N 0 0 141.136 1.547 50 0 in-vitro ADAARN CCC1CCC(NN)CC1 19274372 343052427 /nfs/dbraw/zinc/05/24/27/343052427.db2.gz NRRFYRIBGMVJEM-UHFFFAOYSA-N 0 0 142.246 1.419 50 0 in-vitro ADAARN CCCC(N)=S 19274757 343052443 /nfs/dbraw/zinc/05/24/43/343052443.db2.gz WPLXTOVHRYJKSG-UHFFFAOYSA-N 0 0 103.190 1.073 50 0 in-vitro ADAARN Cc1cccc(CC(N)=S)c1 19267640 343052455 /nfs/dbraw/zinc/05/24/55/343052455.db2.gz APDOZLDJDPJFLM-UHFFFAOYSA-N 0 0 165.261 1.824 50 0 in-vitro ADAARN Cc1cccc(-c2nnc(N)o2)n1 19277210 343052481 /nfs/dbraw/zinc/05/24/81/343052481.db2.gz DKQVSXHRKAGNET-UHFFFAOYSA-N 0 0 176.179 1.022 50 0 in-vitro ADAARN Cc1ccc(CNN)c(C)c1 19266594 343052497 /nfs/dbraw/zinc/05/24/97/343052497.db2.gz QKUSRPMMOKELAO-UHFFFAOYSA-N 0 0 150.225 1.267 50 0 ADAARN C[C@H]1CCC[C@H](C)C1NN 19264592 343052515 /nfs/dbraw/zinc/05/25/15/343052515.db2.gz HLKZZFZTIUYUKX-BQBZGAKWSA-N 0 0 142.246 1.274 50 0 ADAARN C[C@H](NN)c1ccc(Cl)cc1 19275370 343052636 /nfs/dbraw/zinc/05/26/36/343052636.db2.gz QXLKYXDLZKCALY-LURJTMIESA-N 0 0 170.643 1.864 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](NN)C1 19279987 343052927 /nfs/dbraw/zinc/05/29/27/343052927.db2.gz ONJOXLOHKQZNPH-BQBZGAKWSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN CC(C)Oc1ccc(N)cn1 19281647 343052929 /nfs/dbraw/zinc/05/29/29/343052929.db2.gz ZHOGVKFSKSGQRC-UHFFFAOYSA-N 0 0 152.197 1.451 50 0 in-vitro ADAARN CC(C)OC(=O)[C@@H](N)c1ccccc1 19300220 343052938 /nfs/dbraw/zinc/05/29/38/343052938.db2.gz ZKEXQEOLDNOTPG-JTQLQIEISA-N 0 0 193.246 1.638 50 0 ADAARN C[C@H]1CCC[C@@H](NN)C1 19279983 343052977 /nfs/dbraw/zinc/05/29/77/343052977.db2.gz ONJOXLOHKQZNPH-NKWVEPMBSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN CC1CCC(NN)CC1 19279920 343052990 /nfs/dbraw/zinc/05/29/90/343052990.db2.gz APRAKIKVYGWZQG-UHFFFAOYSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN CCCCC(N)=S 19393414 343053787 /nfs/dbraw/zinc/05/37/87/343053787.db2.gz FFXIGVUMVPUWDK-UHFFFAOYSA-N 0 0 117.217 1.463 50 0 in-vitro ADAARN CCCCN(C)c1ncccc1N 19389158 343053943 /nfs/dbraw/zinc/05/39/43/343053943.db2.gz XXRPJFLJAIAIIT-UHFFFAOYSA-N 0 0 179.267 1.900 50 0 ADAARN Cc1ccc(-c2nnc(N)o2)cc1C 19388331 343054071 /nfs/dbraw/zinc/05/40/71/343054071.db2.gz NAONXQCGDDBKBD-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN C[C@H]1CCCC[C@H]1NN 19391465 343054075 /nfs/dbraw/zinc/05/40/75/343054075.db2.gz HGUXYOWDRGZHTL-NKWVEPMBSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN Cc1ccc(-c2nnc(N)o2)s1 19412757 343054422 /nfs/dbraw/zinc/05/44/22/343054422.db2.gz TYDKYPGJOIQJNI-UHFFFAOYSA-N 0 0 181.220 1.689 50 0 in-vitro ADAARN Cc1ccn(-c2cccc(N)c2)n1 19414059 343054439 /nfs/dbraw/zinc/05/44/39/343054439.db2.gz WRRLGYBRLBWVRS-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1cc(C(N)=S)ccc1F 19439658 343055878 /nfs/dbraw/zinc/05/58/78/343055878.db2.gz GTDSYOIDNUFACN-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN CCCNCC(F)(F)F 19485940 343056321 /nfs/dbraw/zinc/05/63/21/343056321.db2.gz KSUNPCLRJWKSHY-UHFFFAOYSA-N 0 0 141.136 1.548 50 0 in-vitro ADAARN Cc1cc(CNN)c2ccccc2n1 19502574 343056547 /nfs/dbraw/zinc/05/65/47/343056547.db2.gz IBFMEZHYRVBAPI-UHFFFAOYSA-N 0 0 187.246 1.507 50 0 in-vitro ADAARN CCCCNCC(F)(F)F 19509958 343057214 /nfs/dbraw/zinc/05/72/14/343057214.db2.gz VBKFRZZEICMFFH-UHFFFAOYSA-N 0 0 155.163 1.938 50 0 in-vitro ADAARN Cc1cccc(CN2CCOCC2)c1 19633948 343057364 /nfs/dbraw/zinc/05/73/64/343057364.db2.gz KKPCPGWGLHHNSW-UHFFFAOYSA-N 0 0 191.274 1.827 50 0 ADAARN Cc1ccc(CN2CCOCC2)o1 19642304 343057379 /nfs/dbraw/zinc/05/73/79/343057379.db2.gz HVXXKMUPTZYRPD-UHFFFAOYSA-N 0 0 181.235 1.420 50 0 ADAARN Cc1ccc(CN2CCN(C)CC2)o1 19633933 343057397 /nfs/dbraw/zinc/05/73/97/343057397.db2.gz JUJADIVIEFWSQK-UHFFFAOYSA-N 0 0 194.278 1.335 50 0 ADAARN Cc1cc2c(cc1F)NC(=O)C2=O 19615760 343057407 /nfs/dbraw/zinc/05/74/07/343057407.db2.gz OPLAHVRYRKSZLK-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 ADAARN Cc1c(F)ccc2c1NC(=O)C2=O 19615764 343057567 /nfs/dbraw/zinc/05/75/67/343057567.db2.gz SCTZCVLCXNUKGW-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 in-vitro ADAARN CCc1ncnc(Cl)c1F 19615494 343057575 /nfs/dbraw/zinc/05/75/75/343057575.db2.gz LKTGVRWVTAJGMS-UHFFFAOYSA-N 0 0 160.579 1.832 50 0 in-vitro ADAARN Cc1ccc2c(c1F)NC(=O)C2=O 19615812 343057593 /nfs/dbraw/zinc/05/75/93/343057593.db2.gz PUJMIHLZTUIWLX-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 ADAARN CN1CCN(Cc2ccco2)CC1 19537237 343057623 /nfs/dbraw/zinc/05/76/23/343057623.db2.gz LWGSJFVSHKGMNI-UHFFFAOYSA-N 0 0 180.251 1.027 50 0 ADAARN Cc1ccsc1CN1CCOCC1 19633624 343057630 /nfs/dbraw/zinc/05/76/30/343057630.db2.gz RUVLGSHKRVSEAA-UHFFFAOYSA-N 0 0 197.303 1.889 50 0 ADAARN Cc1c(N)n[nH]c1-c1ccncc1 19688894 343058519 /nfs/dbraw/zinc/05/85/19/343058519.db2.gz FHRKEJBYHBGHSO-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN CC(C)N1C(=O)[C@H](N)c2ccccc21 19702171 343058523 /nfs/dbraw/zinc/05/85/23/343058523.db2.gz HWMNKLHWQPICDO-SNVBAGLBSA-N 0 0 190.246 1.441 50 0 ADAARN Cc1nc([C@@H]2CCCCN2)no1 19686264 343058641 /nfs/dbraw/zinc/05/86/41/343058641.db2.gz OKBYMHXCUZZFMU-ZETCQYMHSA-N 0 0 167.212 1.193 50 0 in-vitro ADAARN Cc1ccc(-c2cc(N)n[nH]2)o1 19688931 343058682 /nfs/dbraw/zinc/05/86/82/343058682.db2.gz VEJPPIRPKRTWBC-UHFFFAOYSA-N 0 0 163.180 1.560 50 0 in-vitro ADAARN Cc1ccc(-c2[nH]nc(N)c2C)o1 19688933 343058687 /nfs/dbraw/zinc/05/86/87/343058687.db2.gz RJOYYRFUJXFWTI-UHFFFAOYSA-N 0 0 177.207 1.869 50 0 in-vitro ADAARN Cc1cccc(CCCO)c1 19729344 343058815 /nfs/dbraw/zinc/05/88/15/343058815.db2.gz ANOZGSVWIWKADP-UHFFFAOYSA-N 0 0 150.221 1.920 50 0 in-vitro ADAARN C[C@H]([NH3+])c1ccc(C(=O)[O-])cc1 19722172 343058907 /nfs/dbraw/zinc/05/89/07/343058907.db2.gz NDMBVGSUFFPAFE-LURJTMIESA-N 0 0 165.192 1.405 50 0 in-vitro ADAARN CN(C)c1ccc(CCCO)cc1 19729350 343058944 /nfs/dbraw/zinc/05/89/44/343058944.db2.gz ODMQOXACKWYUNF-UHFFFAOYSA-N 0 0 179.263 1.678 50 0 in-vitro ADAARN C[C@H](NO)c1ccc(F)cc1 19728787 343059043 /nfs/dbraw/zinc/05/90/43/343059043.db2.gz UDGVTTIVLBBJBC-LURJTMIESA-N 0 0 155.172 1.866 50 0 in-vitro ADAARN Cc1ccccc1-n1ccc(N)n1 19732221 343059283 /nfs/dbraw/zinc/05/92/83/343059283.db2.gz KWSBWVPBMJHEJG-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1ccc(CON)cc1C 19733277 343059309 /nfs/dbraw/zinc/05/93/09/343059309.db2.gz TUMSQZJSYGGSTI-UHFFFAOYSA-N 0 0 151.209 1.694 50 0 ADAARN CCc1c(C)sc2[nH]cnc(=O)c12 19733748 343059369 /nfs/dbraw/zinc/05/93/69/343059369.db2.gz JSSQQVHSSWZWOQ-UHFFFAOYSA-N 0 0 194.259 1.855 50 0 ADAARN Cc1ccc(N)cc1NC(=O)C1CC1 19736072 343059402 /nfs/dbraw/zinc/05/94/02/343059402.db2.gz JRPPTBHTNKEMOQ-UHFFFAOYSA-N 0 0 190.246 1.926 50 0 ADAARN Cc1c(N)cccc1NC(=O)C1CC1 19736276 343059452 /nfs/dbraw/zinc/05/94/52/343059452.db2.gz DFYPUDDZFHBSLG-UHFFFAOYSA-N 0 0 190.246 1.926 50 0 ADAARN CCC(=O)Nc1cc(N)ccc1F 19736561 343059548 /nfs/dbraw/zinc/05/95/48/343059548.db2.gz IQKHLBPPVLHSAJ-UHFFFAOYSA-N 0 0 182.198 1.756 50 0 ADAARN Cc1cc(O)cc(=O)n1C1CC1 19769994 343059808 /nfs/dbraw/zinc/05/98/08/343059808.db2.gz ZAYPFPOMPCTUSV-UHFFFAOYSA-N 0 0 165.192 1.197 50 0 in-vitro ADAARN Cc1cccn2cc(C=O)nc12 19767912 343059873 /nfs/dbraw/zinc/05/98/73/343059873.db2.gz ZUQFHQQPWQVWSO-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 ADAARN Cc1noc(C)c1CC(N)=S 19752704 343059926 /nfs/dbraw/zinc/05/99/26/343059926.db2.gz KSWQWYJQCMMVIE-UHFFFAOYSA-N 0 0 170.237 1.120 50 0 ADAARN Cc1ccc(N)cc1-n1cnnc1 19737411 343059931 /nfs/dbraw/zinc/05/99/31/343059931.db2.gz OVNPQSHIMCQHPH-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN CC(C)c1nnc2ccc(N)cn12 19753808 343059940 /nfs/dbraw/zinc/05/99/40/343059940.db2.gz LESOADRTXNTDHB-UHFFFAOYSA-N 0 0 176.223 1.435 50 0 in-vitro ADAARN Cc1cc(C)c2c(c1)NC(=O)[C@@H]2N 19737110 343060046 /nfs/dbraw/zinc/06/00/46/343060046.db2.gz RNMGHNNYUXCJOW-SECBINFHSA-N 0 0 176.219 1.255 50 0 in-vitro ADAARN Cc1ccn2cc(C=O)nc2c1 19767913 343060067 /nfs/dbraw/zinc/06/00/67/343060067.db2.gz AETJTTLBDVLRJO-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1cccc(C)c1OCCO 19786113 343060186 /nfs/dbraw/zinc/06/01/86/343060186.db2.gz DYTSLGCVWCVGLQ-UHFFFAOYSA-N 0 0 166.220 1.675 50 0 in-vitro ADAARN C[C@H]([NH2+]Cc1ccccc1F)C(=O)[O-] 19787696 343060190 /nfs/dbraw/zinc/06/01/90/343060190.db2.gz YYOCWDLZXWUQFD-ZETCQYMHSA-N 0 0 197.209 1.388 50 0 ADAARN CCCCC(=O)N1CCC(O)CC1 19780628 343060229 /nfs/dbraw/zinc/06/02/29/343060229.db2.gz HGLRJWSSABTAGF-UHFFFAOYSA-N 0 0 185.267 1.160 50 0 ADAARN Cc1ccc2c(N)noc2n1 19779146 343060269 /nfs/dbraw/zinc/06/02/69/343060269.db2.gz LCHNQMGOJYXLSX-UHFFFAOYSA-N 0 0 149.153 1.113 50 0 ADAARN Cc1ccc(C[NH2+]CCC(=O)[O-])cc1 19787886 343060308 /nfs/dbraw/zinc/06/03/08/343060308.db2.gz ZCRFITZCUMYOHW-UHFFFAOYSA-N 0 0 193.246 1.559 50 0 ADAARN Cc1cccc(C[NH2+]CCC(=O)[O-])c1 19787885 343060313 /nfs/dbraw/zinc/06/03/13/343060313.db2.gz XTYMBGGZVDQZPW-UHFFFAOYSA-N 0 0 193.246 1.559 50 0 in-vitro ADAARN CC(C)S(=O)(=O)c1cccc(N)c1 19789027 343060333 /nfs/dbraw/zinc/06/03/33/343060333.db2.gz UNOAJKVKTDUTAI-UHFFFAOYSA-N 0 0 199.275 1.451 50 0 in-vitro ADAARN Cc1ccc(C[NH2+][C@H](C)C(=O)[O-])cc1 19787692 343060338 /nfs/dbraw/zinc/06/03/38/343060338.db2.gz MNKFDGXWBVWYIZ-SECBINFHSA-N 0 0 193.246 1.558 50 0 ADAARN C[C@H]([NH2+]Cc1ccc(F)cc1)C(=O)[O-] 19787702 343060364 /nfs/dbraw/zinc/06/03/64/343060364.db2.gz LEHHULZCRCOQED-ZETCQYMHSA-N 0 0 197.209 1.388 50 0 in-vitro ADAARN CN(C)c1ccc(Cl)nc1 19801012 343060783 /nfs/dbraw/zinc/06/07/83/343060783.db2.gz OMLYCVHFZNARDJ-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 in-vitro ADAARN Cc1cc(N(C)C)ccc1N 19801491 343060898 /nfs/dbraw/zinc/06/08/98/343060898.db2.gz POKISONDDBRXBK-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 in-vitro ADAARN CC(C)Cn1cc(N)cn1 19810502 343060976 /nfs/dbraw/zinc/06/09/76/343060976.db2.gz SGUQYNMBZJPCLA-UHFFFAOYSA-N 0 0 139.202 1.121 50 0 in-vitro ADAARN CCn1cc(Br)c(N)n1 20313640 343071468 /nfs/dbraw/zinc/07/14/68/343071468.db2.gz NCESDSGUTSIAKE-UHFFFAOYSA-N 0 0 190.044 1.248 50 0 ADAARN CC(C)n1cc(Cl)c(N)n1 20313621 343071494 /nfs/dbraw/zinc/07/14/94/343071494.db2.gz UDMUABAUCMUCDL-UHFFFAOYSA-N 0 0 159.620 1.700 50 0 ADAARN Cc1ccc(O)c(C(=O)N(C)C)c1 19840473 343061715 /nfs/dbraw/zinc/06/17/15/343061715.db2.gz PXVLULSIEUVVQB-UHFFFAOYSA-N 0 0 179.219 1.402 50 0 ADAARN Cc1ccc(O)c(C(=O)NC2CC2)c1 19837211 343061721 /nfs/dbraw/zinc/06/17/21/343061721.db2.gz KGCMUKMABRSRIL-UHFFFAOYSA-N 0 0 191.230 1.593 50 0 ADAARN CC(C)NC(=O)c1cccc(O)c1 19837092 343061751 /nfs/dbraw/zinc/06/17/51/343061751.db2.gz NPFDMFGSVWOLBV-UHFFFAOYSA-N 0 0 179.219 1.530 50 0 ADAARN CCCCNC(=O)c1ccc(O)cc1 19838389 343061820 /nfs/dbraw/zinc/06/18/20/343061820.db2.gz ZPNCAIPZFMVZIS-UHFFFAOYSA-N 0 0 193.246 1.922 50 0 ADAARN CNC(=O)c1cc(Cl)ccc1O 19837290 343061830 /nfs/dbraw/zinc/06/18/30/343061830.db2.gz GMFBXDUNANTIIL-UHFFFAOYSA-N 0 0 185.610 1.405 50 0 ADAARN Cc1cccc2c1OCCNC2=O 19851031 343061899 /nfs/dbraw/zinc/06/18/99/343061899.db2.gz IGFBYMCFYARJRS-UHFFFAOYSA-N 0 0 177.203 1.117 50 0 ADAARN Cc1ccc(O)c(C(=O)NC(C)C)c1 19837096 343061947 /nfs/dbraw/zinc/06/19/47/343061947.db2.gz UKERBJCQZVXMPU-UHFFFAOYSA-N 0 0 193.246 1.839 50 0 ADAARN CCCCNc1cc(C(=O)[O-])cc[nH+]1 19844819 343062001 /nfs/dbraw/zinc/06/20/01/343062001.db2.gz XVUXMMXRSXRTAP-UHFFFAOYSA-N 0 0 194.234 1.992 50 0 ADAARN CN(C)C(=O)c1cc(Cl)ccc1O 19840486 343062170 /nfs/dbraw/zinc/06/21/70/343062170.db2.gz WIKGZOXPDRIWMQ-UHFFFAOYSA-N 0 0 199.637 1.747 50 0 ADAARN CN1CCn2c(nc3ccccc32)C1 19855367 343062466 /nfs/dbraw/zinc/06/24/66/343062466.db2.gz IYOLRZWFJQGDNY-UHFFFAOYSA-N 0 0 187.246 1.482 50 0 ADAARN Cc1nn(CC(C)C)c(C)c1N 19869419 343062473 /nfs/dbraw/zinc/06/24/73/343062473.db2.gz ZKGLHQMXSDKRPA-UHFFFAOYSA-N 0 0 167.256 1.738 50 0 ADAARN Cc1nn(C(C)C)c(C)c1N 19869420 343062537 /nfs/dbraw/zinc/06/25/37/343062537.db2.gz YWDXPQXEGATNSX-UHFFFAOYSA-N 0 0 153.229 1.663 50 0 in-vitro ADAARN Cc1nc(N)ncc1Br 19872864 343062581 /nfs/dbraw/zinc/06/25/81/343062581.db2.gz LPQVTZJEIXYDQA-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN CN(C)c1ccc(F)cc1N 19868555 343062694 /nfs/dbraw/zinc/06/26/94/343062694.db2.gz LVAHUVKVINUZTF-UHFFFAOYSA-N 0 0 154.188 1.474 50 0 in-vitro ADAARN Cc1nccn1-c1ccc(N)nc1 19868845 343062701 /nfs/dbraw/zinc/06/27/01/343062701.db2.gz RPVDQJLVXGKUOE-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN Cc1nc(-c2ccccc2)n[nH]1 19878178 343062952 /nfs/dbraw/zinc/06/29/52/343062952.db2.gz UJCLXNPHJKRLPX-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 in-vitro ADAARN Cc1nc2ccccc2n1CCCO 19894610 343063571 /nfs/dbraw/zinc/06/35/71/343063571.db2.gz AVQKXBGLPLDTAJ-UHFFFAOYSA-N 0 0 190.246 1.727 50 0 in-vitro ADAARN CCC(CC)CNCC(=O)OC 19885290 343063579 /nfs/dbraw/zinc/06/35/79/343063579.db2.gz OBINSAKTRJJQMD-UHFFFAOYSA-N 0 0 173.256 1.185 50 0 ADAARN CCC(=O)Nc1ccccc1CO 19897701 343063663 /nfs/dbraw/zinc/06/36/63/343063663.db2.gz LDPJJIVXLFVOPL-UHFFFAOYSA-N 0 0 179.219 1.527 50 0 ADAARN CN(C)Cc1nc2ccccc2[nH]1 19894616 343063879 /nfs/dbraw/zinc/06/38/79/343063879.db2.gz RKDCAGYQGMMYDS-UHFFFAOYSA-N 0 0 175.235 1.625 50 0 ADAARN CCCCN1C(=O)C(C)=C(C)[C@@H]1OC 19907353 343064056 /nfs/dbraw/zinc/06/40/56/343064056.db2.gz AWEMCGCDTLPYJB-NSHDSACASA-N 0 0 197.278 1.938 50 0 ADAARN CCCCN1C(=O)C(C)=C(C)[C@H]1OC 19907355 343064242 /nfs/dbraw/zinc/06/42/42/343064242.db2.gz AWEMCGCDTLPYJB-LLVKDONJSA-N 0 0 197.278 1.938 50 0 ADAARN CC[C@H](C)Nc1ccc(C(N)=O)cc1 19911697 343064263 /nfs/dbraw/zinc/06/42/63/343064263.db2.gz WOCLOMZGFNLNES-QMMMGPOBSA-N 0 0 192.262 1.996 50 0 in-vitro ADAARN CC1=NC(C)(C)N(O)C1(C)C 19942868 343064629 /nfs/dbraw/zinc/06/46/29/343064629.db2.gz VXXZDYKJAPNRPX-UHFFFAOYSA-N 0 0 156.229 1.667 50 0 in-vitro ADAARN CC(C)NC(=O)Cc1cccc(F)c1 19934852 343064650 /nfs/dbraw/zinc/06/46/50/343064650.db2.gz ZTPGMSAFWUORCG-UHFFFAOYSA-N 0 0 195.237 1.893 50 0 ADAARN CN1C(=O)[C@H](N)c2cc(Cl)ccc21 19944148 343065015 /nfs/dbraw/zinc/06/50/15/343065015.db2.gz DUFDJMVCNFJXCZ-MRVPVSSYSA-N 0 0 196.637 1.316 50 0 ADAARN CCc1noc([C@@H]2CCCCN2)n1 20005803 343065720 /nfs/dbraw/zinc/06/57/20/343065720.db2.gz CWZIRHZDSOSSKD-ZETCQYMHSA-N 0 0 181.239 1.447 50 0 in-vitro ADAARN c1cnc(NCc2ccco2)nc1 19983071 343065838 /nfs/dbraw/zinc/06/58/38/343065838.db2.gz KFYFFVIKDKJLHP-UHFFFAOYSA-N 0 0 175.191 1.682 50 0 ADAARN C[C@H]1CCCC[C@@H]1N1C(=O)C=CC1=O 19972263 343065894 /nfs/dbraw/zinc/06/58/94/343065894.db2.gz RLTBRRMSUZLBLA-IUCAKERBSA-N 0 0 193.246 1.490 50 0 in-vitro ADAARN CCc1noc([C@H]2CCCCN2)n1 20005806 343065927 /nfs/dbraw/zinc/06/59/27/343065927.db2.gz CWZIRHZDSOSSKD-SSDOTTSWSA-N 0 0 181.239 1.447 50 0 in-vitro ADAARN CCC(C)(C)N1C(=O)C=CC1=O 19972273 343066005 /nfs/dbraw/zinc/06/60/05/343066005.db2.gz HDOZKRMWDPYYNW-UHFFFAOYSA-N 0 0 167.208 1.100 50 0 ADAARN C[C@H]1CCCC[C@H]1N1C(=O)C=CC1=O 19972265 343066029 /nfs/dbraw/zinc/06/60/29/343066029.db2.gz RLTBRRMSUZLBLA-DTWKUNHWSA-N 0 0 193.246 1.490 50 0 in-vitro ADAARN C[C@H](O)c1ccccc1O 20030882 343066191 /nfs/dbraw/zinc/06/61/91/343066191.db2.gz JVNCFFFHVBWVBR-LURJTMIESA-N 0 0 138.166 1.446 50 0 ADAARN Cc1nnc(-c2ccc(C)c(N)c2)o1 20120487 343067577 /nfs/dbraw/zinc/06/75/77/343067577.db2.gz RKJBPLCETAIKJG-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN Cc1ccc(OCC(=O)N(C)C)cc1 20117142 343067696 /nfs/dbraw/zinc/06/76/96/343067696.db2.gz OELVGLOSCRHAKQ-UHFFFAOYSA-N 0 0 193.246 1.462 50 0 ADAARN CCCN1C(=O)CC(C)(C)CC1=O 20131226 343067722 /nfs/dbraw/zinc/06/77/22/343067722.db2.gz APRSVNSCJPAOFV-UHFFFAOYSA-N 0 0 183.251 1.572 50 0 ADAARN CCc1ccc(-n2cnnc2)cc1N 20120437 343067854 /nfs/dbraw/zinc/06/78/54/343067854.db2.gz SHWFGFCIZCLHTA-UHFFFAOYSA-N 0 0 188.234 1.412 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(Cl)cc1N 20156107 343067983 /nfs/dbraw/zinc/06/79/83/343067983.db2.gz UPJKRJFMMWCSOH-UHFFFAOYSA-N 0 0 198.653 1.624 50 0 in-vitro ADAARN CC1=C(C)[C@@H](O)N(CCC(C)C)C1=O 20149779 343068000 /nfs/dbraw/zinc/06/80/00/343068000.db2.gz JRPAZMIHQGDOMU-SNVBAGLBSA-N 0 0 197.278 1.530 50 0 ADAARN CC(C)n1ccc(C=O)c1 20154833 343068010 /nfs/dbraw/zinc/06/80/10/343068010.db2.gz BXQBOJJFXALBGZ-UHFFFAOYSA-N 0 0 137.182 1.882 50 0 in-vitro ADAARN CC(C)NC(=O)Cc1cccc(N)c1 20155010 343068025 /nfs/dbraw/zinc/06/80/25/343068025.db2.gz VCHMXZDSSNPSRW-UHFFFAOYSA-N 0 0 192.262 1.336 50 0 ADAARN CCCN1C(=O)C(C)=C(C)[C@@H]1OC 20149737 343068045 /nfs/dbraw/zinc/06/80/45/343068045.db2.gz CPRBRLYKPTVFDM-JTQLQIEISA-N 0 0 183.251 1.548 50 0 ADAARN Cc1cc(N)c2nc(N)sc2c1 20154418 343068082 /nfs/dbraw/zinc/06/80/82/343068082.db2.gz ATMSLSAMHWYQBB-UHFFFAOYSA-N 0 0 179.248 1.769 50 0 in-vitro ADAARN CC1=C(C)[C@H](O)N(CCC(C)C)C1=O 20149778 343068151 /nfs/dbraw/zinc/06/81/51/343068151.db2.gz JRPAZMIHQGDOMU-JTQLQIEISA-N 0 0 197.278 1.530 50 0 ADAARN CCc1ccc2oc(N)nc2c1 20136395 343068178 /nfs/dbraw/zinc/06/81/78/343068178.db2.gz SRXUKYFSJYYTRN-UHFFFAOYSA-N 0 0 162.192 1.972 50 0 ADAARN CNC(=O)c1ccc(Cl)cc1N 20156105 343068231 /nfs/dbraw/zinc/06/82/31/343068231.db2.gz DEQZFZJWURAYOR-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 in-vitro ADAARN CC(C)NC(=O)Nc1cccc(N)c1 20209057 343069327 /nfs/dbraw/zinc/06/93/27/343069327.db2.gz SHMGFOXSMRDWIZ-UHFFFAOYSA-N 0 0 193.250 1.799 50 0 ADAARN Cc1c(N)cccc1N1CCOC1=O 20213214 343069330 /nfs/dbraw/zinc/06/93/30/343069330.db2.gz FXOZERHZOSDAHF-UHFFFAOYSA-N 0 0 192.218 1.534 50 0 in-vitro ADAARN Cc1ccc(N)cc1N1CCOC1=O 20213222 343069411 /nfs/dbraw/zinc/06/94/11/343069411.db2.gz NWTUQGQOHYVNDE-UHFFFAOYSA-N 0 0 192.218 1.534 50 0 in-vitro ADAARN C[NH+](C)[C@H](CC(=O)[O-])c1ccccc1 20216467 343069423 /nfs/dbraw/zinc/06/94/23/343069423.db2.gz JTKDHNKYUPVADI-SNVBAGLBSA-N 0 0 193.246 1.764 50 0 in-vitro ADAARN Cc1c(N)cccc1N1CCNC1=O 20213210 343069430 /nfs/dbraw/zinc/06/94/30/343069430.db2.gz OJINVJIAPIKOCZ-UHFFFAOYSA-N 0 0 191.234 1.107 50 0 in-vitro ADAARN Cc1noc(C)c1CN1CCOCC1 20218950 343069478 /nfs/dbraw/zinc/06/94/78/343069478.db2.gz PRJHVYNGNOSKLW-UHFFFAOYSA-N 0 0 196.250 1.124 50 0 ADAARN CC(C)NC(=O)Nc1ccccc1N 20209070 343069504 /nfs/dbraw/zinc/06/95/04/343069504.db2.gz NSDCLRAVBNOXQA-UHFFFAOYSA-N 0 0 193.250 1.799 50 0 in-vitro ADAARN Cc1ccc(N2CCOC2=O)cc1N 20213238 343069583 /nfs/dbraw/zinc/06/95/83/343069583.db2.gz WUAADLSBYANEGH-UHFFFAOYSA-N 0 0 192.218 1.534 50 0 in-vitro ADAARN Cc1cc(C(=O)N(C)C)ccc1N 20221046 343069897 /nfs/dbraw/zinc/06/98/97/343069897.db2.gz LNDXFDIJZBWQDP-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN CCCCCON=O 20230701 343069950 /nfs/dbraw/zinc/06/99/50/343069950.db2.gz CSDTZUBPSYWZDX-UHFFFAOYSA-N 0 0 117.148 1.875 50 0 world ADAARN CN(C)C(=O)CCc1ccccc1N 20221044 343069987 /nfs/dbraw/zinc/06/99/87/343069987.db2.gz HBZJIUIHRQJUBS-UHFFFAOYSA-N 0 0 192.262 1.290 50 0 in-vitro ADAARN Cc1ccc(C(=O)N(C)C)cc1N 20221045 343070046 /nfs/dbraw/zinc/07/00/46/343070046.db2.gz SPENLBANQJYBEA-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN Cc1[nH+]c(C(=O)[O-])c2ccccn12 20222654 343070099 /nfs/dbraw/zinc/07/00/99/343070099.db2.gz UESQBBQFFFSRIZ-UHFFFAOYSA-N 0 0 176.175 1.341 50 0 in-vitro ADAARN CCCNC(=O)Nc1ccc(O)cc1 20257477 343070334 /nfs/dbraw/zinc/07/03/34/343070334.db2.gz GMZMSILYBSHTGB-UHFFFAOYSA-N 0 0 194.234 1.924 50 0 ADAARN CCCNC(=O)Nc1cccc(N)c1 20256233 343070373 /nfs/dbraw/zinc/07/03/73/343070373.db2.gz JDFJOUISURVOOE-UHFFFAOYSA-N 0 0 193.250 1.800 50 0 in-vitro ADAARN Cc1ccc(CN(C)C(N)=O)cc1 20264308 343070375 /nfs/dbraw/zinc/07/03/75/343070375.db2.gz WXZOHNLFXJLNJV-UHFFFAOYSA-N 0 0 178.235 1.506 50 0 in-vitro ADAARN CCCNC(=O)Nc1cccc(O)c1 20257494 343070388 /nfs/dbraw/zinc/07/03/88/343070388.db2.gz FSZIEBLZDZPOPX-UHFFFAOYSA-N 0 0 194.234 1.924 50 0 in-vitro ADAARN CC1(C)Oc2ccc(N)cc2NC1=O 20275374 343070645 /nfs/dbraw/zinc/07/06/45/343070645.db2.gz SZYICLSWZHMIFL-UHFFFAOYSA-N 0 0 192.218 1.378 50 0 in-vitro ADAARN Cc1cccc(-c2noc(CN)n2)c1 20268648 343070663 /nfs/dbraw/zinc/07/06/63/343070663.db2.gz HRHVRIMSCQMKHP-UHFFFAOYSA-N 0 0 189.218 1.504 50 0 in-vitro ADAARN CC1(C)Oc2cc(N)ccc2NC1=O 20275481 343070688 /nfs/dbraw/zinc/07/06/88/343070688.db2.gz UXMAGPQBCODAEJ-UHFFFAOYSA-N 0 0 192.218 1.378 50 0 in-vitro ADAARN CCCCNc1ncccc1N 20278612 343070699 /nfs/dbraw/zinc/07/06/99/343070699.db2.gz NQPVPVUORROSIB-UHFFFAOYSA-N 0 0 165.240 1.876 50 0 ADAARN Cc1cccc2c1C(=O)NC(C)(C)N2 20283160 343070705 /nfs/dbraw/zinc/07/07/05/343070705.db2.gz VZOLAWDQFFKHKL-UHFFFAOYSA-N 0 0 190.246 1.886 50 0 in-vitro ADAARN CCC[N@@H+]1CCC[C@H](C(=O)[O-])C1 20282400 343070727 /nfs/dbraw/zinc/07/07/27/343070727.db2.gz AWJSRBHWYWYXIT-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CCC(CC)c1n[nH]c(=S)n1N 20272109 343070751 /nfs/dbraw/zinc/07/07/51/343070751.db2.gz GOWBUUJMDLKEOD-UHFFFAOYSA-N 0 0 186.284 1.558 50 0 ADAARN CC[C@H](C)Nc1ncccc1N 20278602 343070787 /nfs/dbraw/zinc/07/07/87/343070787.db2.gz XQFFMQOBEOLHPG-ZETCQYMHSA-N 0 0 165.240 1.874 50 0 ADAARN CCn1cnnc1-c1cccc(N)c1 20283168 343070813 /nfs/dbraw/zinc/07/08/13/343070813.db2.gz YDKMOMWUDFXPPM-UHFFFAOYSA-N 0 0 188.234 1.547 50 0 in-vitro ADAARN CCC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 20282396 343070878 /nfs/dbraw/zinc/07/08/78/343070878.db2.gz AWJSRBHWYWYXIT-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN CC(C)[C@H](O)c1nccn1C 20283470 343071182 /nfs/dbraw/zinc/07/11/82/343071182.db2.gz FXCOPWVSPDUKDP-ZETCQYMHSA-N 0 0 154.213 1.110 50 0 in-vitro ADAARN C[C@H]1C[C@@H](C)n2nccc2N1 20285603 343071276 /nfs/dbraw/zinc/07/12/76/343071276.db2.gz KPJSZWPCRKZTMC-NKWVEPMBSA-N 0 0 151.213 1.648 50 0 ADAARN C[C@H]1C[C@@H](C)Nc2ccnn21 20285607 343071294 /nfs/dbraw/zinc/07/12/94/343071294.db2.gz KPJSZWPCRKZTMC-RQJHMYQMSA-N 0 0 151.213 1.648 50 0 ADAARN C[C@H]1C[C@H](C)n2nccc2N1 20285611 343071313 /nfs/dbraw/zinc/07/13/13/343071313.db2.gz KPJSZWPCRKZTMC-BQBZGAKWSA-N 0 0 151.213 1.648 50 0 ADAARN CC(C)Cn1cc(Cl)c(N)n1 20313632 343071454 /nfs/dbraw/zinc/07/14/54/343071454.db2.gz GRIBYAVRMCTIDN-UHFFFAOYSA-N 0 0 173.647 1.775 50 0 ADAARN CC(C)Cn1ncc(N)c1C1CC1 20314711 343071490 /nfs/dbraw/zinc/07/14/90/343071490.db2.gz BRZBGPSXHZYSSN-UHFFFAOYSA-N 0 0 179.267 1.999 50 0 in-vitro ADAARN Cc1nn(CC(C)C)cc1N 20314549 343071501 /nfs/dbraw/zinc/07/15/01/343071501.db2.gz KXNUKHOPPHEZIA-UHFFFAOYSA-N 0 0 153.229 1.430 50 0 ADAARN Cc1c(C=O)cnn1C(C)C 20314601 343071525 /nfs/dbraw/zinc/07/15/25/343071525.db2.gz VASBESOFIPVIIQ-UHFFFAOYSA-N 0 0 152.197 1.585 50 0 in-vitro ADAARN CCCCn1ccc(N)n1 20313606 343071543 /nfs/dbraw/zinc/07/15/43/343071543.db2.gz YLPPDLZIROXCKS-UHFFFAOYSA-N 0 0 139.202 1.265 50 0 ADAARN Cc1c(N)cnn1CC(C)C 20314587 343071569 /nfs/dbraw/zinc/07/15/69/343071569.db2.gz OUGBETNWWUUCEW-UHFFFAOYSA-N 0 0 153.229 1.430 50 0 in-vitro ADAARN CCCCn1ncc(N)c1C 20314568 343071597 /nfs/dbraw/zinc/07/15/97/343071597.db2.gz BTHRHWILEKHFKG-UHFFFAOYSA-N 0 0 153.229 1.574 50 0 in-vitro ADAARN Cc1c(Br)c(N)nn1C 20313702 343071710 /nfs/dbraw/zinc/07/17/10/343071710.db2.gz WOQKPNJCYQBXDF-UHFFFAOYSA-N 0 0 190.044 1.073 50 0 ADAARN CC[C@H](C)n1nc(N)cc1C 20313669 343071713 /nfs/dbraw/zinc/07/17/13/343071713.db2.gz JAECFTRSRXBSGJ-LURJTMIESA-N 0 0 153.229 1.745 50 0 in-vitro ADAARN Cc1c(N)cnn1C(C)C 20314572 343071747 /nfs/dbraw/zinc/07/17/47/343071747.db2.gz KKKRIKWXGVZYON-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 ADAARN CC[C@H](C)n1ccc(N)n1 20313613 343071766 /nfs/dbraw/zinc/07/17/66/343071766.db2.gz AEXLEATWNKMVOX-LURJTMIESA-N 0 0 139.202 1.436 50 0 ADAARN Cc1cc(N)nn1CC(C)C 20313672 343071793 /nfs/dbraw/zinc/07/17/93/343071793.db2.gz XGQYKHYOQOMSON-UHFFFAOYSA-N 0 0 153.229 1.430 50 0 ADAARN Cc1cnc(N)c(Br)n1 20358075 343071956 /nfs/dbraw/zinc/07/19/56/343071956.db2.gz VQNGEHYFPRPIGF-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN CCn1ccc(Br)n1 20358063 343071912 /nfs/dbraw/zinc/07/19/12/343071912.db2.gz QXGVQSVGZXUMIZ-UHFFFAOYSA-N 0 0 175.029 1.666 50 0 ADAARN CCc1nc2c(N)cccc2o1 20357543 343071915 /nfs/dbraw/zinc/07/19/15/343071915.db2.gz ASWXQMIZDXNTKA-UHFFFAOYSA-N 0 0 162.192 1.972 50 0 ADAARN Cc1c(C=O)c(C(F)(F)F)nn1C 20357660 343071930 /nfs/dbraw/zinc/07/19/30/343071930.db2.gz DMGKXNTYDCQTHN-UHFFFAOYSA-N 0 0 192.140 1.560 50 0 in-vitro ADAARN CCc1nc(Cl)c[nH]1 20358066 343071951 /nfs/dbraw/zinc/07/19/51/343071951.db2.gz WFGGHEGRIGNWPH-UHFFFAOYSA-N 0 0 130.578 1.626 50 0 ADAARN CC[C@H](C)SCC(=O)OC 20368812 343072356 /nfs/dbraw/zinc/07/23/56/343072356.db2.gz NTKUOPJPFSYINJ-LURJTMIESA-N 0 0 162.254 1.691 50 0 ADAARN Cc1cc(F)ccc1NC(N)=S 20368744 343072449 /nfs/dbraw/zinc/07/24/49/343072449.db2.gz PPTASGUYMCEEOJ-UHFFFAOYSA-N 0 0 184.239 1.790 50 0 in-vitro ADAARN CC(C)Oc1ccncc1N 20370778 343072493 /nfs/dbraw/zinc/07/24/93/343072493.db2.gz OMNWMGVJNXCUIQ-UHFFFAOYSA-N 0 0 152.197 1.451 50 0 ADAARN Cc1cccnc1C[C@@H](C)O 20412690 343072588 /nfs/dbraw/zinc/07/25/88/343072588.db2.gz YXIMDTJVMWSKFG-MRVPVSSYSA-N 0 0 151.209 1.313 50 0 ADAARN C[C@H](O)c1ccc(-n2cccn2)cc1 20412665 343072691 /nfs/dbraw/zinc/07/26/91/343072691.db2.gz KQLMFQUYQFHRSI-VIFPVBQESA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN CN1Cc2ccccc2CN1 20392519 343072813 /nfs/dbraw/zinc/07/28/13/343072813.db2.gz WGNWUNYXVSAESD-UHFFFAOYSA-N 0 0 148.209 1.137 50 0 ADAARN CC(C)n1nccc1C=O 20417382 343072888 /nfs/dbraw/zinc/07/28/88/343072888.db2.gz JGQABCBGCJORGR-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 in-vitro ADAARN Cc1cccnc1C[C@H](C)O 20412692 343072946 /nfs/dbraw/zinc/07/29/46/343072946.db2.gz YXIMDTJVMWSKFG-QMMMGPOBSA-N 0 0 151.209 1.313 50 0 ADAARN CCC(O)=CC(=O)C1CC1 20429380 343073246 /nfs/dbraw/zinc/07/32/46/343073246.db2.gz OWEWZFCREOKWIV-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN Cc1nc(N)cc(C(C)C)n1 20427066 343073268 /nfs/dbraw/zinc/07/32/68/343073268.db2.gz FNCJZLLRTUWMMJ-UHFFFAOYSA-N 0 0 151.213 1.491 50 0 in-vitro ADAARN Cc1nc(C)c(C=O)nc1C 20440700 343073371 /nfs/dbraw/zinc/07/33/71/343073371.db2.gz HSGOLPGJARMUOX-UHFFFAOYSA-N 0 0 150.181 1.214 50 0 ADAARN Cc1cc(C=O)cc(C)c1OCCO 20424465 343073377 /nfs/dbraw/zinc/07/33/77/343073377.db2.gz PBIWVVONGPLSAJ-UHFFFAOYSA-N 0 0 194.230 1.487 50 0 in-vitro ADAARN CCCC[C@H](CC)CNN 20482185 343073879 /nfs/dbraw/zinc/07/38/79/343073879.db2.gz SUFNSZIJMAMLCJ-QMMMGPOBSA-N 0 0 144.262 1.666 50 0 ADAARN CCCC[C@@H](CC)CNN 20482182 343073999 /nfs/dbraw/zinc/07/39/99/343073999.db2.gz SUFNSZIJMAMLCJ-MRVPVSSYSA-N 0 0 144.262 1.666 50 0 ADAARN Cc1cnn(Cc2ccccn2)c1N 20578607 343074227 /nfs/dbraw/zinc/07/42/27/343074227.db2.gz BEFSHYZIBNFVBM-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 ADAARN Cc1cnn(C(C)C)c1N 20578751 343074255 /nfs/dbraw/zinc/07/42/55/343074255.db2.gz JWPNXAXDFINCDT-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 in-vitro ADAARN Cc1cnn(Cc2ccsc2)c1N 20579054 343074258 /nfs/dbraw/zinc/07/42/58/343074258.db2.gz LXSCXHJQNKEYFK-UHFFFAOYSA-N 0 0 193.275 1.884 50 0 ADAARN CC1(C)CC(=O)c2ccc(=O)[nH]c2C1 20568416 343074273 /nfs/dbraw/zinc/07/42/73/343074273.db2.gz SSJBKGDLBXMVBQ-UHFFFAOYSA-N 0 0 191.230 1.530 50 0 in-vitro ADAARN CCCC[NH2+]C[P@@](C)(=O)[O-] 20583134 343074302 /nfs/dbraw/zinc/07/43/02/343074302.db2.gz NHRSKVDIFGVHTB-UHFFFAOYSA-N 0 0 165.173 1.234 50 0 ADAARN CCC(C)(C)NC(=O)c1cc(C)on1 20573143 343074360 /nfs/dbraw/zinc/07/43/60/343074360.db2.gz CZUGWABBQABYLB-UHFFFAOYSA-N 0 0 196.250 1.901 50 0 ADAARN Cc1cc(-c2ccncc2)nc(N)n1 20859518 343074845 /nfs/dbraw/zinc/07/48/45/343074845.db2.gz RXCKPAITZBWHHD-UHFFFAOYSA-N 0 0 186.218 1.429 50 0 in-vitro ADAARN Oc1cccc2c1OCCC2 20941135 343074863 /nfs/dbraw/zinc/07/48/63/343074863.db2.gz UZQMSSMXIUODQW-UHFFFAOYSA-N 0 0 150.177 1.717 50 0 in-vitro ADAARN CC(C)Nc1ccc(Cl)nn1 21303440 343075105 /nfs/dbraw/zinc/07/51/05/343075105.db2.gz KFBDHWVJYXLFKF-UHFFFAOYSA-N 0 0 171.631 1.950 50 0 in-vitro ADAARN CC(C)c1cnc(N)nc1 21301164 343075109 /nfs/dbraw/zinc/07/51/09/343075109.db2.gz YKVWHWNSINXNPF-UHFFFAOYSA-N 0 0 137.186 1.182 50 0 in-vitro ADAARN Cc1noc(-c2ccc(C)c(N)c2)n1 21046628 343075147 /nfs/dbraw/zinc/07/51/47/343075147.db2.gz BITFOTATQDBPRQ-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 in-vitro ADAARN CNC(=O)Nc1cccc(N)c1 21014243 343075169 /nfs/dbraw/zinc/07/51/69/343075169.db2.gz NJATWJUOMHPPHK-UHFFFAOYSA-N 0 0 165.196 1.020 50 0 in-vitro ADAARN Cc1cccc(O)c1F 21300193 343075180 /nfs/dbraw/zinc/07/51/80/343075180.db2.gz QTCQBPOWSWCJLQ-UHFFFAOYSA-N 0 0 126.130 1.840 50 0 in-vitro ADAARN Cc1noc(C)c1-c1cccc(N)n1 20999143 343075304 /nfs/dbraw/zinc/07/53/04/343075304.db2.gz NMPVZHHQMYGNCC-UHFFFAOYSA-N 0 0 189.218 1.936 50 0 ADAARN CCC(=O)NCc1csc(C)n1 21785865 343075787 /nfs/dbraw/zinc/07/57/87/343075787.db2.gz SSQPOHQNFOKZSR-UHFFFAOYSA-N 0 0 184.264 1.478 50 0 ADAARN CC(C)c1cc(Cl)n2ncnc2n1 21949011 343075806 /nfs/dbraw/zinc/07/58/06/343075806.db2.gz ZOHISTHIFGDJGS-UHFFFAOYSA-N 0 0 196.641 1.901 50 0 ADAARN Cc1cc(CO)c(C)n1C1CC1 21952469 343075942 /nfs/dbraw/zinc/07/59/42/343075942.db2.gz ILHFQIWOESKLQV-UHFFFAOYSA-N 0 0 165.236 1.932 50 0 ADAARN CCC[NH2+][C@H](C(=O)[O-])C(C)C 21951537 343075961 /nfs/dbraw/zinc/07/59/61/343075961.db2.gz SXDSPQBVBYCOKT-ZETCQYMHSA-N 0 0 159.229 1.095 50 0 ADAARN CC(C)[NH2+][C@@H](C(=O)[O-])C(C)C 21952242 343075975 /nfs/dbraw/zinc/07/59/75/343075975.db2.gz ISAQBYHVYXCWAV-SSDOTTSWSA-N 0 0 159.229 1.094 50 0 in-vitro ADAARN CCC[N@@H+]1CCCC[C@H]1C(=O)[O-] 21952188 343075986 /nfs/dbraw/zinc/07/59/86/343075986.db2.gz LHQWZZQCEJHGMZ-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN Cc1noc(-c2cccc(O)c2)n1 21953228 343076010 /nfs/dbraw/zinc/07/60/10/343076010.db2.gz LRNKLYYRAKUFNN-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 in-vitro ADAARN CC(C)[NH2+][C@H](C(=O)[O-])C(C)C 21952241 343076012 /nfs/dbraw/zinc/07/60/12/343076012.db2.gz ISAQBYHVYXCWAV-ZETCQYMHSA-N 0 0 159.229 1.094 50 0 in-vitro ADAARN Cc1cc(-c2nnc(N)o2)c(C)o1 21949638 343076087 /nfs/dbraw/zinc/07/60/87/343076087.db2.gz YAKHQTKBLTVDPB-UHFFFAOYSA-N 0 0 179.179 1.529 50 0 in-vitro ADAARN Cc1ccc(NC(=O)CO)c(Cl)c1 21953179 343076185 /nfs/dbraw/zinc/07/61/85/343076185.db2.gz HKTMCFCQPQKUKH-UHFFFAOYSA-N 0 0 199.637 1.579 50 0 in-vitro ADAARN Cc1cccc(-c2nnc(CO)o2)c1 21952052 343076189 /nfs/dbraw/zinc/07/61/89/343076189.db2.gz HCMBDGSFVLBUGU-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN Cc1ccc(NC(=O)CO)cc1F 21953201 343076200 /nfs/dbraw/zinc/07/62/00/343076200.db2.gz CUCAAPCGSQNDCE-UHFFFAOYSA-N 0 0 183.182 1.065 50 0 ADAARN Cc1ccc2nc(CO)cn2c1 21951205 343076231 /nfs/dbraw/zinc/07/62/31/343076231.db2.gz AYLQQEGSDYADDW-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN CCn1ncc(Br)c1C 21953298 343076348 /nfs/dbraw/zinc/07/63/48/343076348.db2.gz WTWRJJVWOLSSTM-UHFFFAOYSA-N 0 0 189.056 1.974 50 0 in-vitro ADAARN Cc1ccc(N(C)C)cc1N 21953356 343076448 /nfs/dbraw/zinc/07/64/48/343076448.db2.gz RSAVZMLVLNTTOW-UHFFFAOYSA-N 0 0 150.225 1.643 50 0 ADAARN Cc1cc(O)cnc1Br 21981906 343076728 /nfs/dbraw/zinc/07/67/28/343076728.db2.gz KCCYUVIIKCPVDH-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN Cc1ncc(O)cc1Br 21982198 343076743 /nfs/dbraw/zinc/07/67/43/343076743.db2.gz PMNMAKBXPOIUNH-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN CC[C@H]1OC(=O)C(=O)C1C 21984838 343076838 /nfs/dbraw/zinc/07/68/38/343076838.db2.gz IUFQZPBIRYFPFD-RXMQYKEDSA-N 0 0 142.154 1.154 50 0 endogenous,in-man ADAARN CCc1cccnc1N 21985770 343076845 /nfs/dbraw/zinc/07/68/45/343076845.db2.gz WTAZAHLROWIQRC-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 in-vitro ADAARN CC(C)c1ccc(N)cn1 21982260 343076869 /nfs/dbraw/zinc/07/68/69/343076869.db2.gz XYGFISRAXLLACA-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 ADAARN CC[C@H](NN)C(C)(C)C 21985695 343076893 /nfs/dbraw/zinc/07/68/93/343076893.db2.gz YDRNHDZVLTYOGI-LURJTMIESA-N 0 0 130.235 1.274 50 0 ADAARN CC[C@@H](NN)C(C)(C)C 21985693 343076904 /nfs/dbraw/zinc/07/69/04/343076904.db2.gz YDRNHDZVLTYOGI-ZCFIWIBFSA-N 0 0 130.235 1.274 50 0 ADAARN Cc1cc(N)nc(Cl)c1 21981879 343076907 /nfs/dbraw/zinc/07/69/07/343076907.db2.gz NWQCZHMVYZDGQJ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1cc[nH]c(=O)c1Br 21981966 343076946 /nfs/dbraw/zinc/07/69/46/343076946.db2.gz DDRFLSCTQJTMAA-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN CC[C@@H]1OC(=O)C(=O)C1C 21984837 343076993 /nfs/dbraw/zinc/07/69/93/343076993.db2.gz IUFQZPBIRYFPFD-YFKPBYRVSA-N 0 0 142.154 1.154 50 0 endogenous,in-man ADAARN Cc1cc(N)cnc1C 21985617 343077016 /nfs/dbraw/zinc/07/70/16/343077016.db2.gz FVIPZEZSEOZNTN-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 ADAARN CN(C)c1cc(Cl)ccn1 21990783 343077246 /nfs/dbraw/zinc/07/72/46/343077246.db2.gz KYBFYCQUKSEXOL-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 in-vitro ADAARN C[C@H](CCO)NC(=O)OC(C)(C)C 21993387 343077253 /nfs/dbraw/zinc/07/72/53/343077253.db2.gz JSZOAOLSEKSNTD-SSDOTTSWSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN CN(C)c1ccnc(Cl)c1 21990778 343077316 /nfs/dbraw/zinc/07/73/16/343077316.db2.gz HQNSWBRZIOYGAW-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 in-vitro ADAARN CNC(=O)c1cc(Cl)cc(C)c1N 21989112 343077353 /nfs/dbraw/zinc/07/73/53/343077353.db2.gz WOBVZGBINMTNKL-UHFFFAOYSA-N 0 0 198.653 1.590 50 0 ADAARN Cc1ncc(Br)cc1N 21993122 343077363 /nfs/dbraw/zinc/07/73/63/343077363.db2.gz CBAXYISWNGGXOZ-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1nc(Cl)[nH]c1C 22126106 343079414 /nfs/dbraw/zinc/07/94/14/343079414.db2.gz GLTFDLMWNUVVOJ-UHFFFAOYSA-N 0 0 130.578 1.680 50 0 ADAARN Cc1cc(O)c(C)c(C)c1N 22012523 343077609 /nfs/dbraw/zinc/07/76/09/343077609.db2.gz NMSCVRBXXWPFSK-UHFFFAOYSA-N 0 0 151.209 1.900 50 0 ADAARN Cc1cc2ccncc2[nH]1 22004850 343077635 /nfs/dbraw/zinc/07/76/35/343077635.db2.gz UVVMDRQBWSQEKC-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cc(N)ncc1Cl 22009755 343077668 /nfs/dbraw/zinc/07/76/68/343077668.db2.gz DGRCJSWXMGENMG-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CCCC(=O)CC1(NC(C)=O)CCC1 22016900 343077700 /nfs/dbraw/zinc/07/77/00/343077700.db2.gz ZHUXJZWWWZZCMX-UHFFFAOYSA-N 0 0 197.278 1.805 50 0 ADAARN Cc1cc(Cl)cc[n+]1[O-] 22002362 343077707 /nfs/dbraw/zinc/07/77/07/343077707.db2.gz GAILJAVYTROIFN-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 ADAARN Cc1cc(=N)n(-c2ccccc2)n1C 22014581 343077745 /nfs/dbraw/zinc/07/77/45/343077745.db2.gz QHNZQFXEWINVQD-UHFFFAOYSA-N 0 0 187.246 1.604 50 0 ADAARN CCCCC[N@H+](C)CCC(=O)[O-] 21999914 343077749 /nfs/dbraw/zinc/07/77/49/343077749.db2.gz YWSCUVIPKSJBRU-UHFFFAOYSA-N 0 0 173.256 1.583 50 0 in-vitro ADAARN Cc1ccc(C2=NCCC2)cn1 22063398 343078197 /nfs/dbraw/zinc/07/81/97/343078197.db2.gz XCUULVSJRRKMJR-UHFFFAOYSA-N 0 0 160.220 1.973 50 0 in-vitro ADAARN CN1CCC[C@H]1c1cncc(C=O)c1 22064486 343078328 /nfs/dbraw/zinc/07/83/28/343078328.db2.gz UNEQTJXXUQPCGD-NSHDSACASA-N 0 0 190.246 1.661 50 0 in-vitro ADAARN CCCC(=O)N1C(=O)OC[C@@H]1C(C)C 22061637 343078390 /nfs/dbraw/zinc/07/83/90/343078390.db2.gz ROUBSHUEYGPLRH-MRVPVSSYSA-N 0 0 199.250 1.790 50 0 in-vitro ADAARN CN1CC(=O)N(c2ccccc2)C1=O 22114190 343078721 /nfs/dbraw/zinc/07/87/21/343078721.db2.gz YLKKRCYFGKGCKZ-UHFFFAOYSA-N 0 0 190.202 1.085 50 0 ADAARN CN(C)C(=O)c1ccc(C=O)cc1 22112753 343078882 /nfs/dbraw/zinc/07/88/82/343078882.db2.gz RXRYFFTVFMQTKA-UHFFFAOYSA-N 0 0 177.203 1.201 50 0 ADAARN CN(C)c1ccc(N)cc1F 22121917 343078933 /nfs/dbraw/zinc/07/89/33/343078933.db2.gz HWMMSIBCJCJIJM-UHFFFAOYSA-N 0 0 154.188 1.474 50 0 in-vitro ADAARN Cc1[nH]c(C)c(C=O)c1C 22122313 343078976 /nfs/dbraw/zinc/07/89/76/343078976.db2.gz INIKRFIBCIHMIC-UHFFFAOYSA-N 0 0 137.182 1.752 50 0 in-vitro ADAARN CC[C@H](C(=O)[O-])[NH+](CC)CC 22122495 343079033 /nfs/dbraw/zinc/07/90/33/343079033.db2.gz WXZZJKVGEJBSJP-SSDOTTSWSA-N 0 0 159.229 1.191 50 0 in-vitro ADAARN Cc1cccc2[nH]c(=O)[nH]c12 22129877 343079079 /nfs/dbraw/zinc/07/90/79/343079079.db2.gz HCHIWZADTVYYAR-UHFFFAOYSA-N 0 0 148.165 1.165 50 0 ADAARN Cc1cc(Cl)n2nc(C)nc2n1 22126791 343079200 /nfs/dbraw/zinc/07/92/00/343079200.db2.gz GLKHXXSXNAXYNL-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 in-vitro ADAARN Cc1nc(C)c(Br)[nH]1 22126098 343079342 /nfs/dbraw/zinc/07/93/42/343079342.db2.gz VGFNRJCHIWPIPH-UHFFFAOYSA-N 0 0 175.029 1.789 50 0 in-vitro ADAARN CCc1nc2nc(C)cc(Cl)n2n1 22126794 343079353 /nfs/dbraw/zinc/07/93/53/343079353.db2.gz RAYACWRGKMUCCP-UHFFFAOYSA-N 0 0 196.641 1.649 50 0 ADAARN Cc1cc(Cl)c2c(c1)C(=O)C(=O)N2 22162843 343079685 /nfs/dbraw/zinc/07/96/85/343079685.db2.gz ADICIMUACYTZNW-UHFFFAOYSA-N 0 0 195.605 1.783 50 0 in-vitro ADAARN Cc1ccc(NC(N)=O)cc1F 22161331 343079713 /nfs/dbraw/zinc/07/97/13/343079713.db2.gz FIPCHQOGEGTUGD-UHFFFAOYSA-N 0 0 168.171 1.625 50 0 in-vitro ADAARN CC(C)S(=O)(=O)c1ccc(N)cc1 22199450 343080266 /nfs/dbraw/zinc/08/02/66/343080266.db2.gz DIHIFAYUBGSXGR-UHFFFAOYSA-N 0 0 199.275 1.451 50 0 in-vitro ADAARN Nc1cccc(S(=O)(=O)C2CC2)c1 22200165 343080330 /nfs/dbraw/zinc/08/03/30/343080330.db2.gz STPYCWFQVXRWEW-UHFFFAOYSA-N 0 0 197.259 1.205 50 0 ADAARN CC(C)N(C)C(=O)c1ccccc1N 22168597 343080362 /nfs/dbraw/zinc/08/03/62/343080362.db2.gz YHVGSVVYYZKYLK-UHFFFAOYSA-N 0 0 192.262 1.749 50 0 ADAARN Cc1cc(S(N)(=O)=O)c(C)s1 22216597 343080552 /nfs/dbraw/zinc/08/05/52/343080552.db2.gz YKWISFQVVASOGF-UHFFFAOYSA-N 0 0 191.277 1.012 50 0 in-vitro ADAARN O=C(c1ccco1)[C@@H](O)c1ccoc1 22204512 343080573 /nfs/dbraw/zinc/08/05/73/343080573.db2.gz DKLKXDNSZSLWQH-VIFPVBQESA-N 0 0 192.170 1.789 50 0 ADAARN CCc1cccc(NC(N)=O)c1 22210723 343080968 /nfs/dbraw/zinc/08/09/68/343080968.db2.gz BICMJXXRUNJIDJ-UHFFFAOYSA-N 0 0 164.208 1.740 50 0 ADAARN CN(C)c1ccc(N)c2cnccc12 22222445 343081025 /nfs/dbraw/zinc/08/10/25/343081025.db2.gz GWQUMGOASNPGIK-UHFFFAOYSA-N 0 0 187.246 1.883 50 0 in-vitro ADAARN CC(C)c1cccc2c1NC(=O)C2=O 22218448 343081219 /nfs/dbraw/zinc/08/12/19/343081219.db2.gz XWJSENVAAAAHBN-UHFFFAOYSA-N 0 0 189.214 1.945 50 0 ADAARN Cc1ccc(F)c2c1NC(=O)C2=O 22219695 343081427 /nfs/dbraw/zinc/08/14/27/343081427.db2.gz GMOIUCVMHIKMDC-UHFFFAOYSA-N 0 0 179.150 1.269 50 0 in-vitro ADAARN Cc1cc(C)cc(NC(N)=O)c1 22223303 343081485 /nfs/dbraw/zinc/08/14/85/343081485.db2.gz KONTUBJJPNBLSG-UHFFFAOYSA-N 0 0 164.208 1.794 50 0 ADAARN CNC(=O)CCc1ccccc1OC 22611156 343081581 /nfs/dbraw/zinc/08/15/81/343081581.db2.gz VKXFQFVJKQIAQZ-UHFFFAOYSA-N 0 0 193.246 1.374 50 0 ADAARN Cc1nc(C(=O)N2CCCCC2)co1 22538296 343081678 /nfs/dbraw/zinc/08/16/78/343081678.db2.gz FQKZRDYCOKDUGP-UHFFFAOYSA-N 0 0 194.234 1.609 50 0 ADAARN CCCNC(=O)c1coc(C)n1 22606253 343081782 /nfs/dbraw/zinc/08/17/82/343081782.db2.gz HXABFALARXFXDN-UHFFFAOYSA-N 0 0 168.196 1.123 50 0 ADAARN Cc1nc(C(=O)N2CCCC2)co1 22538293 343081817 /nfs/dbraw/zinc/08/18/17/343081817.db2.gz RXHLXMSOHYQKSJ-UHFFFAOYSA-N 0 0 180.207 1.219 50 0 ADAARN Cc1cnn(Cn2cc(C)cn2)c1 22637722 343081834 /nfs/dbraw/zinc/08/18/34/343081834.db2.gz PHROZJVAYKJJQZ-UHFFFAOYSA-N 0 0 176.223 1.202 50 0 ADAARN Cc1nc(C(=O)NC(C)(C)C)co1 22606265 343081863 /nfs/dbraw/zinc/08/18/63/343081863.db2.gz RXAGTISVTGLULA-UHFFFAOYSA-N 0 0 182.223 1.511 50 0 ADAARN Cc1cc2ncccc2[nH]c1=O 22628285 343081876 /nfs/dbraw/zinc/08/18/76/343081876.db2.gz GVYRVQWUSVXCQM-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 ADAARN CCC(=O)c1cn(CC)nc1C 22638053 343082224 /nfs/dbraw/zinc/08/22/24/343082224.db2.gz GHXFDQGEHNFYBE-UHFFFAOYSA-N 0 0 166.224 1.804 50 0 ADAARN Cc1ccc2cc(C(N)=O)[nH]c2c1 22863360 343082399 /nfs/dbraw/zinc/08/23/99/343082399.db2.gz XRYVKAFQUAQPLY-UHFFFAOYSA-N 0 0 174.203 1.575 50 0 ADAARN CCC(=O)c1cnn(CC)c1C 22638047 343082419 /nfs/dbraw/zinc/08/24/19/343082419.db2.gz ITHVPLZQIVOKJF-UHFFFAOYSA-N 0 0 166.224 1.804 50 0 ADAARN CCC(=O)c1cnn(C)c1C 22638042 343082478 /nfs/dbraw/zinc/08/24/78/343082478.db2.gz JRFOBWFSCBUQHM-UHFFFAOYSA-N 0 0 152.197 1.321 50 0 ADAARN c1cc(CN2CCSCC2)co1 22779441 343082484 /nfs/dbraw/zinc/08/24/84/343082484.db2.gz NBDUCJMICJQMQJ-UHFFFAOYSA-N 0 0 183.276 1.828 50 0 ADAARN Cc1cc2nc(C=O)[nH]c2cc1C 22863399 343082490 /nfs/dbraw/zinc/08/24/90/343082490.db2.gz KCPBNQLILGREDH-UHFFFAOYSA-N 0 0 174.203 1.992 50 0 in-vitro ADAARN Cc1ccc(N2CCNC2=O)c(C)c1 22996797 343082756 /nfs/dbraw/zinc/08/27/56/343082756.db2.gz KPBMOBHWFZBAHS-UHFFFAOYSA-N 0 0 190.246 1.833 50 0 ADAARN CC1CCC(NN2CCOCC2)CC1 23283507 343083455 /nfs/dbraw/zinc/08/34/55/343083455.db2.gz PAEUDQKSOCYZNV-UHFFFAOYSA-N 0 0 198.310 1.402 50 0 ADAARN Cc1nc[nH]c1CN1CCSCC1 23282013 343083560 /nfs/dbraw/zinc/08/35/60/343083560.db2.gz YDIZOJQMLCVDKO-UHFFFAOYSA-N 0 0 197.307 1.267 50 0 ADAARN Cc1ccnc2nccnc12 24602662 343085896 /nfs/dbraw/zinc/08/58/96/343085896.db2.gz PXIGKUHOENGEJX-UHFFFAOYSA-N 0 0 145.165 1.333 50 0 in-vitro ADAARN Cc1ccnc2cccnc12 24602609 343085932 /nfs/dbraw/zinc/08/59/32/343085932.db2.gz GGOGANXZRQOYHV-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN Cc1noc(C)c1Cn1ccnc1C 24547632 343086116 /nfs/dbraw/zinc/08/61/16/343086116.db2.gz CWEIICWITDRJIG-UHFFFAOYSA-N 0 0 191.234 1.845 50 0 ADAARN OCc1c[nH]c2cnccc12 24780746 343086248 /nfs/dbraw/zinc/08/62/48/343086248.db2.gz RRPXPYOYQMGQMU-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 ADAARN Cc1nc(Cl)c(C=O)c(Cl)n1 25492583 343086776 /nfs/dbraw/zinc/08/67/76/343086776.db2.gz DOMBYPXLCGLBRD-UHFFFAOYSA-N 0 0 191.017 1.904 50 0 in-vitro ADAARN Cc1ccc(O)c2c1CCC2=O 25723904 343086869 /nfs/dbraw/zinc/08/68/69/343086869.db2.gz FXEWVKMVYBQMET-UHFFFAOYSA-N 0 0 162.188 1.830 50 0 ADAARN CC(C)OC(OC(C)C)N(C)C 25695840 343086958 /nfs/dbraw/zinc/08/69/58/343086958.db2.gz XOZZATXWQMOVHL-UHFFFAOYSA-N 0 0 175.272 1.682 50 0 in-vitro ADAARN NC(=O)C[C@@H]1CC[C@H]2CCC[C@H]12 25624443 343087142 /nfs/dbraw/zinc/08/71/42/343087142.db2.gz FUPBFYBKGHLGFD-VGMNWLOBSA-N 0 0 167.252 1.688 50 0 ADAARN C[C@]12C=C[C@H](O)C[C@H]1C[C@@H](O)CC2 25624895 343087165 /nfs/dbraw/zinc/08/71/65/343087165.db2.gz LCDRGHHSGHFUSB-XWLWVQCSSA-N 0 0 182.263 1.475 50 0 ADAARN NC(=O)C[C@@H]1CC[C@@H]2CCC[C@@H]21 25624436 343087168 /nfs/dbraw/zinc/08/71/68/343087168.db2.gz FUPBFYBKGHLGFD-CIUDSAMLSA-N 0 0 167.252 1.688 50 0 ADAARN Cc1[nH]nc2ccncc12 26043041 343087224 /nfs/dbraw/zinc/08/72/24/343087224.db2.gz KHYQZSZRKAFYEK-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1[nH]nc2cnccc12 26053261 343087254 /nfs/dbraw/zinc/08/72/54/343087254.db2.gz NUOYUBYDFVQGGN-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1ccc2cnccn12 26041928 343087256 /nfs/dbraw/zinc/08/72/56/343087256.db2.gz MMNYLFNPMRNGAF-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 ADAARN Cc1cnc2ccccn12 26042363 343087320 /nfs/dbraw/zinc/08/73/20/343087320.db2.gz DLTHEPWEENQLKV-UHFFFAOYSA-N 0 0 132.166 1.643 50 0 ADAARN Cc1[nH]nc2c1NCCC2 26051191 343087353 /nfs/dbraw/zinc/08/73/53/343087353.db2.gz ZGHWHGRLNYSEQD-UHFFFAOYSA-N 0 0 137.186 1.076 50 0 ADAARN Cc1c[nH]c2cnccc12 26059901 343087363 /nfs/dbraw/zinc/08/73/63/343087363.db2.gz MPCPRMCFZLOAGZ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 ADAARN CCCCNC(=O)n1ccnc1 26186151 343087439 /nfs/dbraw/zinc/08/74/39/343087439.db2.gz OVVHGEJWGKGBLV-UHFFFAOYSA-N 0 0 167.212 1.241 50 0 ADAARN Cc1c[nH]c2ncncc12 26050372 343087444 /nfs/dbraw/zinc/08/74/44/343087444.db2.gz FOQWCSIQBWFFOM-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1c(N)c(C(F)(F)F)nn1C 26439165 343087791 /nfs/dbraw/zinc/08/77/91/343087791.db2.gz XACBJNVMQFEUJX-UHFFFAOYSA-N 0 0 179.145 1.330 50 0 ADAARN CCc1cc(Cl)ncn1 26420701 343087821 /nfs/dbraw/zinc/08/78/21/343087821.db2.gz MFZPGDQOHZBCRW-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 in-vitro ADAARN CCn1ccc2c(O)cccc2c1=O 26421386 343087843 /nfs/dbraw/zinc/08/78/43/343087843.db2.gz HJUMIJQRJWUBED-UHFFFAOYSA-N 0 0 189.214 1.727 50 0 ADAARN CCc1nnc(-c2ccc(N)cc2)o1 26421434 343087865 /nfs/dbraw/zinc/08/78/65/343087865.db2.gz WJPFPDSWCZPQPI-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 in-vitro ADAARN Cc1cn2ccncc2n1 26260842 343087938 /nfs/dbraw/zinc/08/79/38/343087938.db2.gz UESKTOIACDXRHB-UHFFFAOYSA-N 0 0 133.154 1.038 50 0 in-vitro ADAARN Cc1ccc(-c2ccc(=O)[nH]n2)s1 26420443 343087943 /nfs/dbraw/zinc/08/79/43/343087943.db2.gz JEHQIYNKISJEHE-UHFFFAOYSA-N 0 0 192.243 1.807 50 0 in-vitro ADAARN Cc1ccccc1-c1ccc(=O)[nH]n1 26420360 343087964 /nfs/dbraw/zinc/08/79/64/343087964.db2.gz GGEYYRLJDZNPQZ-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 ADAARN CCc1cc(=O)[nH]c2n[nH]c(=S)n12 26420841 343088019 /nfs/dbraw/zinc/08/80/19/343088019.db2.gz AYUOLDRJEWTXEF-UHFFFAOYSA-N 0 0 196.235 1.055 50 0 ADAARN Cc1cccc(-c2ccc(=O)[nH]n2)c1 26420457 343088062 /nfs/dbraw/zinc/08/80/62/343088062.db2.gz JICNGCGGNRONMO-UHFFFAOYSA-N 0 0 186.214 1.745 50 0 ADAARN Cc1nc(-c2ccncc2)n[nH]1 26272432 343088090 /nfs/dbraw/zinc/08/80/90/343088090.db2.gz LLLBQENISPVKJN-UHFFFAOYSA-N 0 0 160.180 1.175 50 0 ADAARN Cc1nc(N)ccc1C(F)(F)F 26459995 343088277 /nfs/dbraw/zinc/08/82/77/343088277.db2.gz BOZLZNQUCBZRRX-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 ADAARN Cc1ccccc1-c1nc(N)no1 26441998 343088280 /nfs/dbraw/zinc/08/82/80/343088280.db2.gz KEBXKSGFOURFSM-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1nc(Cl)c2c(n1)c(C)nn2C 26467619 343088302 /nfs/dbraw/zinc/08/83/02/343088302.db2.gz BWESROVLRYCPEU-UHFFFAOYSA-N 0 0 196.641 1.634 50 0 ADAARN Cc1nn(C)c2c(Cl)ncnc12 26467613 343088347 /nfs/dbraw/zinc/08/83/47/343088347.db2.gz UDAJKLRGHKQVTN-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 ADAARN Cc1nc2cnc(Cl)nc2[nH]1 26459884 343088389 /nfs/dbraw/zinc/08/83/89/343088389.db2.gz QTDVTNJGWFCHND-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 ADAARN Cc1cc2n[nH]c(=S)n2c(C)n1 26443780 343088405 /nfs/dbraw/zinc/08/84/05/343088405.db2.gz DHCHLVYABLHAFQ-UHFFFAOYSA-N 0 0 180.236 1.030 50 0 in-vitro ADAARN Cc1nnc(-c2ccccc2N)o1 26469940 343088423 /nfs/dbraw/zinc/08/84/23/343088423.db2.gz MHYGUGBTOPYBBG-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cccc(-c2nc(N)no2)c1 26441996 343088507 /nfs/dbraw/zinc/08/85/07/343088507.db2.gz MDOUCEMADGDTAJ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 ADAARN Cc1cnc(N)c(Cl)c1 26466278 343088513 /nfs/dbraw/zinc/08/85/13/343088513.db2.gz COTHZSSUQJRBQH-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1cccc2ccc(=O)[nH]c12 26474730 343088638 /nfs/dbraw/zinc/08/86/38/343088638.db2.gz XXPVCQMOIBCSDT-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1c(N)cc(C(N)=O)cc1Cl 26508341 343088659 /nfs/dbraw/zinc/08/86/59/343088659.db2.gz LFKFQAWTMOHVBS-UHFFFAOYSA-N 0 0 184.626 1.330 50 0 ADAARN Cc1c(N)cc(N)cc1Cl 26508625 343088706 /nfs/dbraw/zinc/08/87/06/343088706.db2.gz VFALDCWSTKEUED-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 in-vitro ADAARN CC(C)Cn1ccnc1C=O 26473991 343088710 /nfs/dbraw/zinc/08/87/10/343088710.db2.gz HUWIIAQBWRSEEU-UHFFFAOYSA-N 0 0 152.197 1.352 50 0 ADAARN Cc1c(F)c(=O)oc2cc(O)ccc12 26476322 343088730 /nfs/dbraw/zinc/08/87/30/343088730.db2.gz CIYZSGNYEIUQSB-UHFFFAOYSA-N 0 0 194.161 1.946 50 0 ADAARN CC(C)n1ccnc1C=O 26473984 343088829 /nfs/dbraw/zinc/08/88/29/343088829.db2.gz WAEJIEIBRIUGNH-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 in-vitro ADAARN Cc1c(C(F)(F)F)nn(C)c1N 26511967 343089317 /nfs/dbraw/zinc/08/93/17/343089317.db2.gz QRLFNOIUGQYYQU-UHFFFAOYSA-N 0 0 179.145 1.330 50 0 in-vitro ADAARN CC[C@H](C)c1cc(N)on1 26515353 343089134 /nfs/dbraw/zinc/08/91/34/343089134.db2.gz FTXSQFAXWUMNKU-YFKPBYRVSA-N 0 0 140.186 1.770 50 0 ADAARN CC(C)c1cc(=O)[nH][nH]1 26515267 343089141 /nfs/dbraw/zinc/08/91/41/343089141.db2.gz YXJMHLUZYAZADZ-UHFFFAOYSA-N 0 0 126.159 1.239 50 0 in-vitro ADAARN CCC(CC)c1cc(N)n[nH]1 26515474 343089304 /nfs/dbraw/zinc/08/93/04/343089304.db2.gz ZKUSMMMJTMQMKQ-UHFFFAOYSA-N 0 0 153.229 1.896 50 0 ADAARN Cc1c(N)n[nH]c1C(F)(F)F 26511518 343089315 /nfs/dbraw/zinc/08/93/15/343089315.db2.gz YTARZCOGKBEMSD-UHFFFAOYSA-N 0 0 165.118 1.319 50 0 ADAARN CC(C)Oc1cccnc1N 26515446 343089321 /nfs/dbraw/zinc/08/93/21/343089321.db2.gz ZBQGINILKQBRSK-UHFFFAOYSA-N 0 0 152.197 1.451 50 0 in-vitro ADAARN Cc1cccc2nc(Cl)cc(=O)n12 26511218 343089335 /nfs/dbraw/zinc/08/93/35/343089335.db2.gz CNSZRCVSZRVIFV-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 ADAARN CN(C)c1ccc(CO)cc1F 26515748 343089656 /nfs/dbraw/zinc/08/96/56/343089656.db2.gz IPYOLIXNVPEJJO-UHFFFAOYSA-N 0 0 169.199 1.384 50 0 in-vitro ADAARN CC[C@@H](O)c1c(C)nn(CC)c1C 26546865 343089827 /nfs/dbraw/zinc/08/98/27/343089827.db2.gz JWUOVCKJUDHILZ-SECBINFHSA-N 0 0 182.267 1.963 50 0 ADAARN CCn1ncc([C@@H](C)O)c1C 26546697 343089881 /nfs/dbraw/zinc/08/98/81/343089881.db2.gz VQNLWGKUCODXHS-SSDOTTSWSA-N 0 0 154.213 1.265 50 0 ADAARN CC[C@@H](O)c1cn(CC)nc1C 26546843 343089930 /nfs/dbraw/zinc/08/99/30/343089930.db2.gz IZLAKWJCCNZRIJ-SECBINFHSA-N 0 0 168.240 1.655 50 0 ADAARN CCOC(=O)c1ccnn1C(C)C 26546931 343089948 /nfs/dbraw/zinc/08/99/48/343089948.db2.gz OKVHCSUVGOFRDC-UHFFFAOYSA-N 0 0 182.223 1.641 50 0 ADAARN Cc1nn(C(C)C)c(C)c1CO 26545631 343089951 /nfs/dbraw/zinc/08/99/51/343089951.db2.gz XWPPUYBELYXWHM-UHFFFAOYSA-N 0 0 168.240 1.573 50 0 ADAARN CC[C@H](O)c1cnn(CC)c1C 26546851 343089958 /nfs/dbraw/zinc/08/99/58/343089958.db2.gz YPPZJCZWYCAIJE-VIFPVBQESA-N 0 0 168.240 1.655 50 0 ADAARN CC[C@@H](O)c1cnn(C)c1C 26546808 343089974 /nfs/dbraw/zinc/08/99/74/343089974.db2.gz PEGXKQGBCABSES-MRVPVSSYSA-N 0 0 154.213 1.172 50 0 ADAARN CCn1cc([C@H](C)O)c(C)n1 26546694 343089976 /nfs/dbraw/zinc/08/99/76/343089976.db2.gz SPNQONNFMJXYQV-ZETCQYMHSA-N 0 0 154.213 1.265 50 0 ADAARN CC[C@@H](O)c1cnn(CC)c1C 26546848 343089977 /nfs/dbraw/zinc/08/99/77/343089977.db2.gz YPPZJCZWYCAIJE-SECBINFHSA-N 0 0 168.240 1.655 50 0 ADAARN Cc1nn(C)c(C)c1[C@H](C)O 26546679 343090008 /nfs/dbraw/zinc/09/00/08/343090008.db2.gz QLXNNOQOYZJECH-ZETCQYMHSA-N 0 0 154.213 1.090 50 0 ADAARN CC[C@H](O)c1cn(CC)nc1C 26546845 343090011 /nfs/dbraw/zinc/09/00/11/343090011.db2.gz IZLAKWJCCNZRIJ-VIFPVBQESA-N 0 0 168.240 1.655 50 0 ADAARN Cc1n[nH]c(C)c1[C@@H](C)O 26546784 343090016 /nfs/dbraw/zinc/09/00/16/343090016.db2.gz GIZKZNQKAGBVAE-ZCFIWIBFSA-N 0 0 140.186 1.080 50 0 in-vitro ADAARN CC[C@@H](O)c1cnn(CC)c1 26546835 343090044 /nfs/dbraw/zinc/09/00/44/343090044.db2.gz WOEAZXRGXHUGBE-MRVPVSSYSA-N 0 0 154.213 1.346 50 0 ADAARN CCn1ccc(C2N=NC(=S)O2)n1 26548523 343090180 /nfs/dbraw/zinc/09/01/80/343090180.db2.gz IRVAECWUYNXJAF-UHFFFAOYSA-N 0 0 196.235 1.242 50 0 ADAARN Cc1ccc2nc(C)[nH]c(=O)c2c1 26835220 343090215 /nfs/dbraw/zinc/09/02/15/343090215.db2.gz ZCWWTKGVCYRGQZ-UHFFFAOYSA-N 0 0 174.203 1.540 50 0 in-vitro ADAARN Cc1cc[nH]c1C=O 26898381 343090785 /nfs/dbraw/zinc/09/07/85/343090785.db2.gz WBMRBLKBBVYQSD-UHFFFAOYSA-N 0 0 109.128 1.136 50 0 ADAARN Cc1cc(C)nc(Br)n1 26895710 343090833 /nfs/dbraw/zinc/09/08/33/343090833.db2.gz OUOPRQQOGBFPHV-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 in-vitro ADAARN CCCC[P@@](=O)([O-])CCC[NH3+] 26982268 343090903 /nfs/dbraw/zinc/09/09/03/343090903.db2.gz ONNMDRQRSGKZCN-UHFFFAOYSA-N 0 0 179.200 1.406 50 0 investigational ADAARN Cc1cn(-c2ccccc2)c(=O)[nH]1 27709132 343091235 /nfs/dbraw/zinc/09/12/35/343091235.db2.gz RUZYCVHCXXITIV-UHFFFAOYSA-N 0 0 174.203 1.474 50 0 ADAARN CCCCN(CCCCO)N=O 27872701 343091250 /nfs/dbraw/zinc/09/12/50/343091250.db2.gz DIKPQFXYECAYPC-UHFFFAOYSA-N 0 0 174.244 1.542 50 0 in-vitro ADAARN CCCN(C)N=O 27868147 343091390 /nfs/dbraw/zinc/09/13/90/343091390.db2.gz ITBDKUCVKYSWMF-UHFFFAOYSA-N 0 0 102.137 1.010 50 0 in-vitro ADAARN CCCCC(=O)Nc1nonc1C 27664214 343091471 /nfs/dbraw/zinc/09/14/71/343091471.db2.gz QPFGEFNUNJJWQG-UHFFFAOYSA-N 0 0 183.211 1.507 50 0 ADAARN Cn1cncc1-c1cccnc1 28120201 343091695 /nfs/dbraw/zinc/09/16/95/343091695.db2.gz BWYNAQVMYILNCY-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN Cc1ccc(-c2nc(N)no2)cc1 28293079 343091829 /nfs/dbraw/zinc/09/18/29/343091829.db2.gz QFGSQAOPDOZWNQ-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 in-vitro ADAARN Cc1cccc(C(N)=O)c1Cl 28278422 343091833 /nfs/dbraw/zinc/09/18/33/343091833.db2.gz TXBQSSIKHGLLKR-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 ADAARN Nc1nc2ccccc2c2nc[nH]c12 28222586 343091975 /nfs/dbraw/zinc/09/19/75/343091975.db2.gz HQBUPOAKJGJGCD-UHFFFAOYSA-N 0 0 184.202 1.693 50 0 in-vitro ADAARN Cc1nnc(-c2ccncc2)o1 28649330 343092394 /nfs/dbraw/zinc/09/23/94/343092394.db2.gz FVLMOSCDDAWUAP-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN CCc1c(C)nc2ccccn2c1=O 29322423 343092401 /nfs/dbraw/zinc/09/24/01/343092401.db2.gz DKKRVLCXVRLMMU-UHFFFAOYSA-N 0 0 188.230 1.565 50 0 in-vitro ADAARN CC(C)Oc1ccc(N)cc1C(N)=O 30769656 343092769 /nfs/dbraw/zinc/09/27/69/343092769.db2.gz SIBVPZIHYXPFRU-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 in-vitro ADAARN Cc1ccc(OCCNC(N)=O)cc1 30836252 343092773 /nfs/dbraw/zinc/09/27/73/343092773.db2.gz QMCZTSMEXWHJQR-UHFFFAOYSA-N 0 0 194.234 1.042 50 0 ADAARN CCc1nc(C)sc1CO 29866013 343092835 /nfs/dbraw/zinc/09/28/35/343092835.db2.gz JWIJUMYLYNATEZ-UHFFFAOYSA-N 0 0 157.238 1.506 50 0 in-vitro ADAARN Cc1ccc(C)c(CC(N)=O)c1 30754814 343092867 /nfs/dbraw/zinc/09/28/67/343092867.db2.gz XYRQEOJBNSNJBH-UHFFFAOYSA-N 0 0 163.220 1.331 50 0 ADAARN Cc1nc(C(F)(F)F)c[nH]1 31176470 343092880 /nfs/dbraw/zinc/09/28/80/343092880.db2.gz UTUSYSDVLOWRJA-UHFFFAOYSA-N 0 0 150.103 1.737 50 0 in-vitro ADAARN CCn1ccnc1Cl 30677689 343092917 /nfs/dbraw/zinc/09/29/17/343092917.db2.gz RLXIEZPBTPFWKL-UHFFFAOYSA-N 0 0 130.578 1.556 50 0 in-vitro ADAARN C[C@@]1(Cc2ccccc2)CCNC1=O 29556653 343092980 /nfs/dbraw/zinc/09/29/80/343092980.db2.gz TUHSXELEIUCENQ-LBPRGKRZSA-N 0 0 189.258 1.755 50 0 in-vitro ADAARN CC(C)Oc1ccc(C(N)=O)cc1N 30769660 343092996 /nfs/dbraw/zinc/09/29/96/343092996.db2.gz OJMUMSABCFJGDQ-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 ADAARN C[C@]1(Cc2ccccc2)CCNC1=O 29556657 343093001 /nfs/dbraw/zinc/09/30/01/343093001.db2.gz TUHSXELEIUCENQ-GFCCVEGCSA-N 0 0 189.258 1.755 50 0 in-vitro ADAARN Cc1[nH]nc2ccc(N)cc12 30952670 343093004 /nfs/dbraw/zinc/09/30/04/343093004.db2.gz HQMYDRGGBUKAKP-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1cnc2cccc(N)n12 30677913 343093019 /nfs/dbraw/zinc/09/30/19/343093019.db2.gz NXBRSDDSAAEVHN-UHFFFAOYSA-N 0 0 147.181 1.225 50 0 in-vitro ADAARN Cc1cncc(C)c1C(N)=S 30677796 343093038 /nfs/dbraw/zinc/09/30/38/343093038.db2.gz XXRQNNFAWGOBAF-UHFFFAOYSA-N 0 0 166.249 1.333 50 0 ADAARN CN(C)c1ccc(N=O)c(O)c1 30834178 343093073 /nfs/dbraw/zinc/09/30/73/343093073.db2.gz RXCPNLWXGCCTFR-UHFFFAOYSA-N 0 0 166.180 1.856 50 0 in-vitro ADAARN CCC(=O)C1=C(O)CCC1 31362037 343093236 /nfs/dbraw/zinc/09/32/36/343093236.db2.gz LYGKNTGKONXCRZ-ZCFIWIBFSA-N 0 0 140.182 1.335 50 0 ADAARN CCC(=O)C1=C(O)CCC1 31362035 343093258 /nfs/dbraw/zinc/09/32/58/343093258.db2.gz LYGKNTGKONXCRZ-LURJTMIESA-N 0 0 140.182 1.335 50 0 ADAARN CN(C)CC(F)(F)F 31425436 343093342 /nfs/dbraw/zinc/09/33/42/343093342.db2.gz PVSHBYHMVOHXIM-UHFFFAOYSA-N 0 0 127.109 1.110 50 0 ADAARN CN(C)CC(=O)c1ccc(F)cc1 31773325 343094134 /nfs/dbraw/zinc/09/41/34/343094134.db2.gz VKQHJWXHBISWQN-UHFFFAOYSA-N 0 0 181.210 1.570 50 0 ADAARN Cc1c2ccc(N)cc2nn1C 31777127 343094212 /nfs/dbraw/zinc/09/42/12/343094212.db2.gz PVNVSSNARYHLRF-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN Cc1cc2c(=NN)nc[nH]c2s1 31863398 343094233 /nfs/dbraw/zinc/09/42/33/343094233.db2.gz ACDBTJHVXFDSII-UHFFFAOYSA-N 0 0 180.236 1.285 50 0 ADAARN CCCC(F)(F)C(=O)OCC 31829498 343094345 /nfs/dbraw/zinc/09/43/45/343094345.db2.gz DTSUJYXUELDNPL-UHFFFAOYSA-N 0 0 166.167 1.985 50 0 ADAARN CN(C)C(=O)CSc1ccccc1 31850683 343094412 /nfs/dbraw/zinc/09/44/12/343094412.db2.gz HUAIRJLVZLAMMP-UHFFFAOYSA-N 0 0 195.287 1.867 50 0 ADAARN CC1(C)CNc2cc(N)ccc21 31777118 343094444 /nfs/dbraw/zinc/09/44/44/343094444.db2.gz OVSRQUPJJIAWID-UHFFFAOYSA-N 0 0 162.236 1.972 50 0 ADAARN Cc1nn2c(C=O)c(C)nc2s1 31974214 343094639 /nfs/dbraw/zinc/09/46/39/343094639.db2.gz ZJJUIACYGXTGNM-UHFFFAOYSA-N 0 0 181.220 1.220 50 0 ADAARN Cc1ccc2ncc(CO)n2c1 31933381 343094661 /nfs/dbraw/zinc/09/46/61/343094661.db2.gz ZPJTYHBNEDSUHQ-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN C[C@H](O)c1cnc2ccccn12 31935509 343094694 /nfs/dbraw/zinc/09/46/94/343094694.db2.gz JUVJDDJICZFPNX-ZETCQYMHSA-N 0 0 162.192 1.388 50 0 in-vitro ADAARN Cc1ccn2c(CO)cnc2c1 31933383 343094868 /nfs/dbraw/zinc/09/48/68/343094868.db2.gz CTJAEQWPGMTOLP-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN CCc1ccc2c(c1)CC(=O)N2 32006003 343095117 /nfs/dbraw/zinc/09/51/17/343095117.db2.gz PFZOPWMHTMNDMV-UHFFFAOYSA-N 0 0 161.204 1.744 50 0 ADAARN CCC(=O)C1CC1 32005319 343095122 /nfs/dbraw/zinc/09/51/22/343095122.db2.gz JXAVVBPORYWDME-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 in-vitro ADAARN CCc1ccc(OC)c(N)c1 32005676 343095204 /nfs/dbraw/zinc/09/52/04/343095204.db2.gz GKTSEIIVLRUWJJ-UHFFFAOYSA-N 0 0 151.209 1.840 50 0 ADAARN Cc1cc(C)c2c(c1)NC(=O)C2 32006008 343095264 /nfs/dbraw/zinc/09/52/64/343095264.db2.gz GRDBADCLUZAZKI-UHFFFAOYSA-N 0 0 161.204 1.798 50 0 in-vitro ADAARN CN(C)c1ccc2c(c1)NCC2 32006130 343095649 /nfs/dbraw/zinc/09/56/49/343095649.db2.gz SUWHBCHWYCTRML-UHFFFAOYSA-N 0 0 162.236 1.721 50 0 ADAARN CC1(C)C(=O)Nc2ccc(N)cc21 32006870 343095981 /nfs/dbraw/zinc/09/59/81/343095981.db2.gz QYJOWWRUCCAUHW-UHFFFAOYSA-N 0 0 176.219 1.499 50 0 ADAARN CN(C)C(=O)c1ccc(F)c(N)c1 32007577 343096298 /nfs/dbraw/zinc/09/62/98/343096298.db2.gz LDHGMDMNTFZOAH-UHFFFAOYSA-N 0 0 182.198 1.110 50 0 ADAARN CN(C)c1cccc(C(N)=S)c1 32007501 343096429 /nfs/dbraw/zinc/09/64/29/343096429.db2.gz NUADXMIRRFJGRP-UHFFFAOYSA-N 0 0 180.276 1.387 50 0 ADAARN C[N@H+](CC(=O)[O-])Cc1cccs1 32007820 343096433 /nfs/dbraw/zinc/09/64/33/343096433.db2.gz BQOJPCBCSNWGBT-UHFFFAOYSA-N 0 0 185.248 1.265 50 0 ADAARN C[C@H](O)CNC(=O)C1CCCCC1 32007834 343096466 /nfs/dbraw/zinc/09/64/66/343096466.db2.gz DXYIEOKZSWTNBB-QMMMGPOBSA-N 0 0 185.267 1.064 50 0 ADAARN Cc1cccc(C(=O)NC[C@@H](C)O)c1 32008671 343096754 /nfs/dbraw/zinc/09/67/54/343096754.db2.gz GSRNCEVLSFFMMO-SECBINFHSA-N 0 0 193.246 1.106 50 0 ADAARN Cc1cc(CN2CCOCC2)c(C)[nH]1 32023716 343097118 /nfs/dbraw/zinc/09/71/18/343097118.db2.gz LPRYSLZZXYCHOE-UHFFFAOYSA-N 0 0 194.278 1.464 50 0 ADAARN Cc1cc(=O)c2ccc(F)cc2[nH]1 32099628 343097616 /nfs/dbraw/zinc/09/76/16/343097616.db2.gz DGZLIRLGDGAYDG-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 in-vitro ADAARN Cc1ccc2c(=O)cc[nH]c2c1 32099645 343097620 /nfs/dbraw/zinc/09/76/20/343097620.db2.gz JPVTWKDGBWUNBQ-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1cccnc1N(C)C 32133677 343097655 /nfs/dbraw/zinc/09/76/55/343097655.db2.gz VYZOGOFUXPZLKI-UHFFFAOYSA-N 0 0 136.198 1.456 50 0 in-vitro ADAARN Cc1c[nH]c(C)c1C 32134625 343097702 /nfs/dbraw/zinc/09/77/02/343097702.db2.gz WTMJHBZSSSDBFQ-UHFFFAOYSA-N 0 0 109.172 1.940 50 0 in-vitro ADAARN CN1Cc2ccccc2OC1=O 32132985 343097744 /nfs/dbraw/zinc/09/77/44/343097744.db2.gz FOCZWAAXMRNTNY-UHFFFAOYSA-N 0 0 163.176 1.631 50 0 ADAARN C=CC[C@H](Cl)C(=O)OC 32136444 343098103 /nfs/dbraw/zinc/09/81/03/343098103.db2.gz DSBLWIPOTWHMFP-YFKPBYRVSA-N 0 0 148.589 1.343 50 0 ADAARN C=CC[C@@H](Cl)C(=O)OC 32136445 343098207 /nfs/dbraw/zinc/09/82/07/343098207.db2.gz DSBLWIPOTWHMFP-RXMQYKEDSA-N 0 0 148.589 1.343 50 0 ADAARN CCCCC1OCCO1 32153441 343098651 /nfs/dbraw/zinc/09/86/51/343098651.db2.gz KODJTPVSRWYRDF-UHFFFAOYSA-N 0 0 130.187 1.550 50 0 ADAARN CCCC[C@@H](O)CC(=O)OC 32149914 343098695 /nfs/dbraw/zinc/09/86/95/343098695.db2.gz XSRWENVOBJMPPL-SSDOTTSWSA-N 0 0 160.213 1.101 50 0 ADAARN Cc1cocc(C)c1=O 32149968 343098701 /nfs/dbraw/zinc/09/87/01/343098701.db2.gz TYNBCLRVUQVAEV-UHFFFAOYSA-N 0 0 124.139 1.257 50 0 ADAARN CCOC(=O)/C=C/SC 32149368 343098720 /nfs/dbraw/zinc/09/87/20/343098720.db2.gz DNNJFSSUXIAKAI-SNAWJCMRSA-N 0 0 146.211 1.426 50 0 ADAARN CC1(C)[C@H]2OCCC[C@H]2[C@H]1O 32156498 343098963 /nfs/dbraw/zinc/09/89/63/343098963.db2.gz OGUSPLVPTTWVRC-RNJXMRFFSA-N 0 0 156.225 1.182 50 0 in-vitro ADAARN CC1(C)[C@H]2OCCC[C@@H]2[C@H]1O 32156506 343098987 /nfs/dbraw/zinc/09/89/87/343098987.db2.gz OGUSPLVPTTWVRC-PRJMDXOYSA-N 0 0 156.225 1.182 50 0 in-vitro ADAARN CC1(C)C(=O)[C@H]2CCCO[C@H]21 32155567 343098995 /nfs/dbraw/zinc/09/89/95/343098995.db2.gz KLTAJTHKXFNMDQ-HTRCEHHLSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN Cc1cc(=O)n2cccc(C)c2n1 32161664 343098998 /nfs/dbraw/zinc/09/89/98/343098998.db2.gz XXRSWHWERLUWQS-UHFFFAOYSA-N 0 0 174.203 1.311 50 0 ADAARN CCC(C)(C)C(=O)OC 32156079 343099004 /nfs/dbraw/zinc/09/90/04/343099004.db2.gz IGHXQNDUQCTKSH-UHFFFAOYSA-N 0 0 130.187 1.596 50 0 ADAARN CC1(C)C(=O)[C@@H]2CCCO[C@@H]21 32155576 343099007 /nfs/dbraw/zinc/09/90/07/343099007.db2.gz KLTAJTHKXFNMDQ-XPUUQOCRSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN CC1(C)C(=O)[C@H]2CCCO[C@@H]21 32155571 343099044 /nfs/dbraw/zinc/09/90/44/343099044.db2.gz KLTAJTHKXFNMDQ-SVRRBLITSA-N 0 0 154.209 1.391 50 0 in-vitro ADAARN Cc1cc2cccnc2[nH]1 32168233 343099263 /nfs/dbraw/zinc/09/92/63/343099263.db2.gz XDHFUUVUHNOJEW-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN Cc1cccn2c(=O)ccnc12 32167123 343099264 /nfs/dbraw/zinc/09/92/64/343099264.db2.gz GVWDJYRYKJRTII-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 in-vitro ADAARN CCn1cnc(C)c1 32167265 343099268 /nfs/dbraw/zinc/09/92/68/343099268.db2.gz JXZUHDMMANYKMX-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 ADAARN Cc1coc(C=O)c1 32164742 343099487 /nfs/dbraw/zinc/09/94/87/343099487.db2.gz BLHZUMDWLLFLJC-UHFFFAOYSA-N 0 0 110.112 1.401 50 0 ADAARN Cc1ccc2nccc(=O)n2c1 32167120 343099404 /nfs/dbraw/zinc/09/94/04/343099404.db2.gz DXUYOKHGAJQVQS-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 in-vitro ADAARN Cc1cccc2nccc(=O)n12 32167125 343099420 /nfs/dbraw/zinc/09/94/20/343099420.db2.gz ZHKVSWTWEJXRRG-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 in-vitro ADAARN CCn1cncc1C 32167271 343099426 /nfs/dbraw/zinc/09/94/26/343099426.db2.gz IYEDUTIYEAAFPU-UHFFFAOYSA-N 0 0 110.160 1.211 50 0 ADAARN Cc1ccn2c(=O)ccnc2c1 32167122 343099456 /nfs/dbraw/zinc/09/94/56/343099456.db2.gz FFWXPWRUXRKXDA-UHFFFAOYSA-N 0 0 160.176 1.003 50 0 in-vitro ADAARN Cc1ccc(C)nn1 32164848 343099518 /nfs/dbraw/zinc/09/95/18/343099518.db2.gz BGVTUIRPHLSMJU-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 ADAARN Cc1cnc2cccnc2c1 32188453 343100024 /nfs/dbraw/zinc/10/00/24/343100024.db2.gz ABGOJEHSELXHTI-UHFFFAOYSA-N 0 0 144.177 1.938 50 0 ADAARN CC1(C)CCC1=O 32184023 343100039 /nfs/dbraw/zinc/10/00/39/343100039.db2.gz DOPFCVBSOPCWAQ-UHFFFAOYSA-N 0 0 98.145 1.376 50 0 ADAARN Cc1cnc2ccccc2[n+]1[O-] 32188398 343100048 /nfs/dbraw/zinc/10/00/48/343100048.db2.gz KMMAYSLYWWTEKF-UHFFFAOYSA-N 0 0 160.176 1.177 50 0 ADAARN C[C@H]1Oc2ccccc2C1=O 32189561 343100074 /nfs/dbraw/zinc/10/00/74/343100074.db2.gz MYTWWWDXTTVMIE-ZCFIWIBFSA-N 0 0 148.161 1.650 50 0 ADAARN NC(=O)c1coc2ccccc12 32200301 343100541 /nfs/dbraw/zinc/10/05/41/343100541.db2.gz LIQVEXOTZPWBDF-UHFFFAOYSA-N 0 0 161.160 1.532 50 0 in-vitro ADAARN Cc1cccc2c1O[C@H](C)C2=O 32201252 343100555 /nfs/dbraw/zinc/10/05/55/343100555.db2.gz SGVDGAYYYREPQY-SSDOTTSWSA-N 0 0 162.188 1.959 50 0 ADAARN C[C@H]1CC(=O)c2ccccc2[S@@]1=O 32191498 343100570 /nfs/dbraw/zinc/10/05/70/343100570.db2.gz UBTQFXYAEHTTCH-CPFSXVBKSA-N 0 0 194.255 1.769 50 0 ADAARN NC(=O)c1ccc2cc[nH]c2c1 32199229 343100590 /nfs/dbraw/zinc/10/05/90/343100590.db2.gz KJLFFCRGGGXQKE-UHFFFAOYSA-N 0 0 160.176 1.267 50 0 in-vitro ADAARN Cc1ccc2ccc(N)nc2n1 32198129 343100607 /nfs/dbraw/zinc/10/06/07/343100607.db2.gz ZIFGWWCUONMOLI-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN C[C@@]12C[C@@H]1CCCC2=O 32213434 343100768 /nfs/dbraw/zinc/10/07/68/343100768.db2.gz ZSCULIADDRFIKK-POYBYMJQSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN C[C@]12C[C@H]1CCCC2=O 32213436 343100792 /nfs/dbraw/zinc/10/07/92/343100792.db2.gz ZSCULIADDRFIKK-SVRRBLITSA-N 0 0 124.183 1.766 50 0 in-vitro ADAARN C[C@@]12CCCC(=O)[C@@H]1C2 32214778 343100802 /nfs/dbraw/zinc/10/08/02/343100802.db2.gz UEILJFFGJJRFFG-XPUUQOCRSA-N 0 0 124.183 1.766 50 0 ADAARN Fc1cc(Cl)nc(Cl)n1 32206339 343100837 /nfs/dbraw/zinc/10/08/37/343100837.db2.gz GACAHZITGJKJAK-UHFFFAOYSA-N 0 0 166.970 1.923 50 0 ADAARN CC1(C)NC(=O)OC1(C)C 32210479 343100973 /nfs/dbraw/zinc/10/09/73/343100973.db2.gz QULBHIBEAZTUQA-UHFFFAOYSA-N 0 0 143.186 1.283 50 0 in-vitro ADAARN NC(=O)c1cncc2ccccc12 32210917 343100989 /nfs/dbraw/zinc/10/09/89/343100989.db2.gz JGNIYFRSFZEFCQ-UHFFFAOYSA-N 0 0 172.187 1.334 50 0 in-vitro ADAARN C[C@]12CCCC(=O)[C@H]1C2 32214781 343101011 /nfs/dbraw/zinc/10/10/11/343101011.db2.gz UEILJFFGJJRFFG-HTRCEHHLSA-N 0 0 124.183 1.766 50 0 ADAARN CC1(C)C(=O)CCCC1=O 32218357 343101185 /nfs/dbraw/zinc/10/11/85/343101185.db2.gz AOPBDTHQAIWWMI-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN CC1(C)CCCC[C@@H]1O 32226812 343101506 /nfs/dbraw/zinc/10/15/06/343101506.db2.gz BYBYZPFVXFPCND-ZETCQYMHSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC1=C[C@@H]2CCC(=O)[C@@H]2C1 32225429 343101510 /nfs/dbraw/zinc/10/15/10/343101510.db2.gz NVOPQZPASYXNIV-JGVFFNPUSA-N 0 0 136.194 1.932 50 0 ADAARN CC1(C)CCCC[C@H]1O 32226814 343101564 /nfs/dbraw/zinc/10/15/64/343101564.db2.gz BYBYZPFVXFPCND-SSDOTTSWSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN Oc1cccc(O)c1Br 32223409 343101569 /nfs/dbraw/zinc/10/15/69/343101569.db2.gz UOLPZAPIFFZLMF-UHFFFAOYSA-N 0 0 189.008 1.860 50 0 in-vitro ADAARN CC1(C)CC(=O)Oc2ccc(O)cc21 32232108 343101961 /nfs/dbraw/zinc/10/19/61/343101961.db2.gz UKYURFSTLUGMPH-UHFFFAOYSA-N 0 0 192.214 1.979 50 0 ADAARN C[C@H]1CCC[C@@](C)(O)C1 32229864 343102011 /nfs/dbraw/zinc/10/20/11/343102011.db2.gz DWUSBTCQAFWLIW-JGVFFNPUSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN CC(C)(C)N1CCCC(=O)C1 32230786 343102017 /nfs/dbraw/zinc/10/20/17/343102017.db2.gz ZOKNFFFUUAYYSK-UHFFFAOYSA-N 0 0 155.241 1.450 50 0 ADAARN Cc1nc2cnccc2s1 32299703 343102026 /nfs/dbraw/zinc/10/20/26/343102026.db2.gz YODDSQSDFALFLC-UHFFFAOYSA-N 0 0 150.206 2.000 50 0 in-vitro ADAARN Cc1ccc2c(=O)c(C=O)coc2c1 32267626 343102047 /nfs/dbraw/zinc/10/20/47/343102047.db2.gz GNGHZEZHBKSGTA-UHFFFAOYSA-N 0 0 188.182 1.914 50 0 ADAARN Cc1cccc2c1COC2=O 32297704 343102054 /nfs/dbraw/zinc/10/20/54/343102054.db2.gz DGSGLUKYJOQJLL-UHFFFAOYSA-N 0 0 148.161 1.665 50 0 ADAARN C=CC(=O)N(C(C)C)C(C)C 32230965 343102057 /nfs/dbraw/zinc/10/20/57/343102057.db2.gz YHOSNAAUPKDRMI-UHFFFAOYSA-N 0 0 155.241 1.818 50 0 ADAARN CCC(CC)CCO 32301840 343102181 /nfs/dbraw/zinc/10/21/81/343102181.db2.gz DVEFUHVVWJONKR-UHFFFAOYSA-N 0 0 116.204 1.805 50 0 in-vitro ADAARN C[C@H]1C[C@@H](C)COC1=O 32302769 343102216 /nfs/dbraw/zinc/10/22/16/343102216.db2.gz BNTVLKCRDTXUOL-RITPCOANSA-N 0 0 128.171 1.206 50 0 ADAARN Cc1ccc(-c2cc[nH]n2)o1 32501645 343102220 /nfs/dbraw/zinc/10/22/20/343102220.db2.gz ZIJASYNQNLPMPY-UHFFFAOYSA-N 0 0 148.165 1.978 50 0 ADAARN Cc1c[nH]c2ccccc2c1=O 32501170 343102263 /nfs/dbraw/zinc/10/22/63/343102263.db2.gz MEBYZSAQFUZJEQ-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 ADAARN CC1(C)Oc2ccccc2NC1=O 32500706 343102349 /nfs/dbraw/zinc/10/23/49/343102349.db2.gz LJRUKUQEIHJTEL-UHFFFAOYSA-N 0 0 177.203 1.796 50 0 in-vitro ADAARN Cc1ccc2oc(=O)n(C)c2c1 32500971 343102414 /nfs/dbraw/zinc/10/24/14/343102414.db2.gz DTGPFNICWVLWSJ-UHFFFAOYSA-N 0 0 163.176 1.440 50 0 in-vitro ADAARN CC(C)c1nn(C)cc1C=O 32625199 343102553 /nfs/dbraw/zinc/10/25/53/343102553.db2.gz KQWIBEKKNWQHJU-UHFFFAOYSA-N 0 0 152.197 1.356 50 0 in-vitro ADAARN Cc1c2c(=O)[nH]cc-2[nH]c2ccccc12 32627043 343102569 /nfs/dbraw/zinc/10/25/69/343102569.db2.gz GNFFCOIZNPHSDE-UHFFFAOYSA-N 0 0 198.225 1.787 50 0 in-vitro ADAARN CN(C)c1cc2ccccc2c(=O)[nH]1 32627101 343102616 /nfs/dbraw/zinc/10/26/16/343102616.db2.gz XMXNFXJQGSVAHW-UHFFFAOYSA-N 0 0 188.230 1.594 50 0 in-vitro ADAARN CCn1cc(C(N)=O)c2ccccc21 32627225 343102624 /nfs/dbraw/zinc/10/26/24/343102624.db2.gz WCVIUFGHYAXGMS-UHFFFAOYSA-N 0 0 188.230 1.760 50 0 ADAARN Cc1ccn(-c2ccc(Cl)nn2)n1 32625239 343102626 /nfs/dbraw/zinc/10/26/26/343102626.db2.gz UPFYZRLXPPXQOR-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1ncsc1[C@@H](C)[NH3+] 32628996 343102637 /nfs/dbraw/zinc/10/26/37/343102637.db2.gz JOBBHTSHHQMJDQ-SCSAIBSYSA-N 0 0 142.227 1.471 50 0 in-vitro ADAARN CCn1cnnc1-c1ccccc1N 32627483 343102656 /nfs/dbraw/zinc/10/26/56/343102656.db2.gz JOBGOFDIZLJIDU-UHFFFAOYSA-N 0 0 188.234 1.547 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)n1ccnc1 32628582 343102672 /nfs/dbraw/zinc/10/26/72/343102672.db2.gz GOFWVPSSZBHFKW-ZETCQYMHSA-N 0 0 167.212 1.239 50 0 ADAARN CC(C)[C@H](C)NC(=O)n1ccnc1 32628616 343102693 /nfs/dbraw/zinc/10/26/93/343102693.db2.gz SBJZLABHPUBBKJ-QMMMGPOBSA-N 0 0 181.239 1.485 50 0 ADAARN Cc1ccc(-n2nnnc2Cl)cc1 32627038 343102746 /nfs/dbraw/zinc/10/27/46/343102746.db2.gz AVFIIPCVWYXPEO-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN CCC(CC)NC(=O)n1ccnc1 32628639 343102759 /nfs/dbraw/zinc/10/27/59/343102759.db2.gz ITTMCTUWHMLWKK-UHFFFAOYSA-N 0 0 181.239 1.629 50 0 ADAARN Cc1ncsc1[C@H](C)[NH3+] 32628998 343102777 /nfs/dbraw/zinc/10/27/77/343102777.db2.gz JOBBHTSHHQMJDQ-BYPYZUCNSA-N 0 0 142.227 1.471 50 0 in-vitro ADAARN Cc1nc(-c2cccc(O)c2)no1 32627230 343102781 /nfs/dbraw/zinc/10/27/81/343102781.db2.gz DDCBVFRRESFKMF-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 in-vitro ADAARN Cc1nc(-c2ccccc2N)no1 32627776 343102793 /nfs/dbraw/zinc/10/27/93/343102793.db2.gz KCDMJJDPKJKBMS-UHFFFAOYSA-N 0 0 175.191 1.627 50 0 ADAARN Cc1nc(-c2ccccc2N)n[nH]1 32627991 343102806 /nfs/dbraw/zinc/10/28/06/343102806.db2.gz MIFKRUNSFYRBSB-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN Cc1cccc(NC(=O)[C@H]2C[C@@H]2C)n1 32721909 343102970 /nfs/dbraw/zinc/10/29/70/343102970.db2.gz SSWXVNKPYYIUER-CBAPKCEASA-N 0 0 190.246 1.985 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)Nc1ccccc1O 32719868 343102982 /nfs/dbraw/zinc/10/29/82/343102982.db2.gz UOEPKUOABOJUAY-HTQZYQBOSA-N 0 0 191.230 1.987 50 0 ADAARN CCCCO[C@H]1C[C@@H]1C(=O)OCC 32629391 343102989 /nfs/dbraw/zinc/10/29/89/343102989.db2.gz GAGOQJCEVLDZDO-IUCAKERBSA-N 0 0 186.251 1.755 50 0 in-vitro ADAARN CNC(=O)c1cccc(CSC)c1 32747766 343102992 /nfs/dbraw/zinc/10/29/92/343102992.db2.gz UXYWLVBRPSZKKY-UHFFFAOYSA-N 0 0 195.287 1.909 50 0 ADAARN CNC(=O)CCc1ccc(F)cc1 32736136 343103010 /nfs/dbraw/zinc/10/30/10/343103010.db2.gz VTGXTJUYEDWBRL-UHFFFAOYSA-N 0 0 181.210 1.504 50 0 ADAARN CN(C)C(=O)CCc1cccs1 32676030 343103018 /nfs/dbraw/zinc/10/30/18/343103018.db2.gz HFBYOWLEMGPXOU-UHFFFAOYSA-N 0 0 183.276 1.769 50 0 ADAARN CNC(=O)c1cc(C)c(C)s1 32721899 343103039 /nfs/dbraw/zinc/10/30/39/343103039.db2.gz JMHSGUYUAOQLDN-UHFFFAOYSA-N 0 0 169.249 1.725 50 0 ADAARN Cc1cc(C(=O)N(C)C)c(C)o1 32719946 343103042 /nfs/dbraw/zinc/10/30/42/343103042.db2.gz DUMSTGLJSJRRIX-UHFFFAOYSA-N 0 0 167.208 1.598 50 0 ADAARN CN(C)C(=O)c1ccsc1 32731201 343103063 /nfs/dbraw/zinc/10/30/63/343103063.db2.gz CMZHFIPCSRETSP-UHFFFAOYSA-N 0 0 155.222 1.450 50 0 ADAARN CCC(C)(C)NC(=O)[C@H]1C[C@@H]1C 32666443 343103066 /nfs/dbraw/zinc/10/30/66/343103066.db2.gz 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343103135 /nfs/dbraw/zinc/10/31/35/343103135.db2.gz DEXPVFZMMVUSOR-RKDXNWHRSA-N 0 0 190.246 1.985 50 0 ADAARN CNC(=O)c1ccc2c(c1)CCC2 32666238 343103138 /nfs/dbraw/zinc/10/31/38/343103138.db2.gz XRAZLNQNXAFLQZ-UHFFFAOYSA-N 0 0 175.231 1.535 50 0 ADAARN CNC(=O)c1ccc(OC)c(F)c1 32736138 343103144 /nfs/dbraw/zinc/10/31/44/343103144.db2.gz HHBZMUJVJPFKQD-UHFFFAOYSA-N 0 0 183.182 1.194 50 0 ADAARN C[C@H]1C[C@H]1C(=O)Nc1ccccc1O 32719870 343103158 /nfs/dbraw/zinc/10/31/58/343103158.db2.gz UOEPKUOABOJUAY-JGVFFNPUSA-N 0 0 191.230 1.987 50 0 ADAARN CC(C)NC(=O)C[C@@H]1C=CCC1 32747671 343103162 /nfs/dbraw/zinc/10/31/62/343103162.db2.gz BVNDCWMJOWYFKH-SECBINFHSA-N 0 0 167.252 1.867 50 0 ADAARN Cc1cc(C(=O)N2CCC2)c(C)o1 32721237 343103189 /nfs/dbraw/zinc/10/31/89/343103189.db2.gz ZEKZCJSCYSUYJJ-UHFFFAOYSA-N 0 0 179.219 1.742 50 0 ADAARN CCC(C)(C)NC(=O)[C@@H]1C[C@@H]1C 32666442 343103194 /nfs/dbraw/zinc/10/31/94/343103194.db2.gz MKPAQBLKNRTKMK-JGVFFNPUSA-N 0 0 169.268 1.947 50 0 ADAARN CC(C)NC(=O)C[C@H]1C=CCC1 32747670 343103215 /nfs/dbraw/zinc/10/32/15/343103215.db2.gz BVNDCWMJOWYFKH-VIFPVBQESA-N 0 0 167.252 1.867 50 0 ADAARN Cc1cccc(NC(=O)[C@H]2C[C@H]2C)n1 32721908 343103220 /nfs/dbraw/zinc/10/32/20/343103220.db2.gz SSWXVNKPYYIUER-APPZFPTMSA-N 0 0 190.246 1.985 50 0 ADAARN CCCCO[C@@H]1C[C@@H]1C(=O)OCC 32629389 343103224 /nfs/dbraw/zinc/10/32/24/343103224.db2.gz GAGOQJCEVLDZDO-DTWKUNHWSA-N 0 0 186.251 1.755 50 0 in-vitro ADAARN CC(C)Sc1n[nH]c(=O)n1C1CC1 32745271 343103227 /nfs/dbraw/zinc/10/32/27/343103227.db2.gz ICFSBSHGBWIQJD-UHFFFAOYSA-N 0 0 199.279 1.407 50 0 ADAARN CN(C)C(=O)CCc1ccsc1 32731196 343103231 /nfs/dbraw/zinc/10/32/31/343103231.db2.gz YPSXKAFJCNTNKT-UHFFFAOYSA-N 0 0 183.276 1.769 50 0 ADAARN CCCNC(=O)c1cc(Cl)ccn1 32727580 343103233 /nfs/dbraw/zinc/10/32/33/343103233.db2.gz IHRDIBDAOFVEKV-UHFFFAOYSA-N 0 0 198.653 1.875 50 0 in-vitro ADAARN Cc1ccsc1C(=O)N1CCC1 32721228 343103235 /nfs/dbraw/zinc/10/32/35/343103235.db2.gz SDIHKELVIXDZPY-UHFFFAOYSA-N 0 0 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143.215 1.020 50 0 ADAARN C[C@H](NC(=O)C1CC1)c1ccco1 32739480 343103291 /nfs/dbraw/zinc/10/32/91/343103291.db2.gz WGPCLKVBCGJGCE-ZETCQYMHSA-N 0 0 179.219 1.867 50 0 ADAARN CCC(CC)NC(=O)c1cnn(C)c1 32747799 343103397 /nfs/dbraw/zinc/10/33/97/343103397.db2.gz KUESWOPBWFXNKM-UHFFFAOYSA-N 0 0 195.266 1.339 50 0 ADAARN CNC(=O)Cc1ccc(OC)c(F)c1 32747771 343103400 /nfs/dbraw/zinc/10/34/00/343103400.db2.gz WFPFSYKBNJYSRJ-UHFFFAOYSA-N 0 0 197.209 1.123 50 0 ADAARN CNC(=O)[C@H]1CCCc2ccccc21 32755494 343103459 /nfs/dbraw/zinc/10/34/59/343103459.db2.gz RYEZONXIMQKNCM-NSHDSACASA-N 0 0 189.258 1.853 50 0 ADAARN CCC(CC)NC(=O)Cn1cccn1 32843366 343103482 /nfs/dbraw/zinc/10/34/82/343103482.db2.gz FUEUWIAMHKZEEQ-UHFFFAOYSA-N 0 0 195.266 1.188 50 0 ADAARN CNC(=O)c1cc2cc(F)ccc2[nH]1 32759097 343103489 /nfs/dbraw/zinc/10/34/89/343103489.db2.gz PMNXOXOIGGZVDS-UHFFFAOYSA-N 0 0 192.193 1.667 50 0 ADAARN CNC(=O)c1csc2c1CCCC2 32843866 343103494 /nfs/dbraw/zinc/10/34/94/343103494.db2.gz YWKGYWGKQFXVDU-UHFFFAOYSA-N 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343103874 /nfs/dbraw/zinc/10/38/74/343103874.db2.gz VLWPBTWGCLJSSL-UHFFFAOYSA-N 0 0 190.246 1.626 50 0 ADAARN CCc1nc(-c2ccc(N)cc2)no1 32918200 343103895 /nfs/dbraw/zinc/10/38/95/343103895.db2.gz GBCCZEVTBFBSTB-UHFFFAOYSA-N 0 0 189.218 1.881 50 0 ADAARN C[C@H]1C[C@H]1C(=O)NCC1CC1 32906081 343103899 /nfs/dbraw/zinc/10/38/99/343103899.db2.gz UUVWHGLSZKMGAN-POYBYMJQSA-N 0 0 153.225 1.169 50 0 ADAARN Cc1cccc(C(=O)NC2CC2)n1 32909183 343103951 /nfs/dbraw/zinc/10/39/51/343103951.db2.gz SAFKQYRBSOOLGR-UHFFFAOYSA-N 0 0 176.219 1.282 50 0 ADAARN CCC(=O)c1c[nH]c(C(=O)OC)c1 32911325 343103962 /nfs/dbraw/zinc/10/39/62/343103962.db2.gz GMDIDIYLWBUNEW-UHFFFAOYSA-N 0 0 181.191 1.394 50 0 in-vitro ADAARN CC[C@@H](O)c1ccncc1 32914835 343103975 /nfs/dbraw/zinc/10/39/75/343103975.db2.gz ZKMCKIAZUYILRN-MRVPVSSYSA-N 0 0 137.182 1.525 50 0 in-vitro ADAARN Cc1nc2cc(O)ccc2[nH]1 32915072 343103984 /nfs/dbraw/zinc/10/39/84/343103984.db2.gz TXOLHBXPXDTNOY-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN 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CN(C)C(=O)c1cccc(N(C)C)c1 33026290 343104296 /nfs/dbraw/zinc/10/42/96/343104296.db2.gz MNLHXBKTLZLQDT-UHFFFAOYSA-N 0 0 192.262 1.454 50 0 ADAARN CNC(=O)c1ccccc1SC 33026321 343104347 /nfs/dbraw/zinc/10/43/47/343104347.db2.gz BUQFVUITCSHWKO-UHFFFAOYSA-N 0 0 181.260 1.768 50 0 ADAARN CN(C)C(=O)Cc1ccc(F)cc1 33026292 343104349 /nfs/dbraw/zinc/10/43/49/343104349.db2.gz MOFCUDMXGIHAFK-UHFFFAOYSA-N 0 0 181.210 1.456 50 0 ADAARN CC[C@H](C)NC(=O)[C@H]1C[C@@H]1C 33019011 343104360 /nfs/dbraw/zinc/10/43/60/343104360.db2.gz ISKBEMXAWJFEOA-FXQIFTODSA-N 0 0 155.241 1.557 50 0 ADAARN C[C@H]1CCCN(c2nnc(N)s2)C1 33413691 343104739 /nfs/dbraw/zinc/10/47/39/343104739.db2.gz QNJGKWHCNPFPQO-LURJTMIESA-N 0 0 198.295 1.357 50 0 ADAARN Cc1ccc(OCCC(N)=O)cc1C 33432857 343104944 /nfs/dbraw/zinc/10/49/44/343104944.db2.gz NFJRDAYNRZWVRY-UHFFFAOYSA-N 0 0 193.246 1.558 50 0 ADAARN C[S@](=O)c1ccc(C=O)cc1 33506371 343105069 /nfs/dbraw/zinc/10/50/69/343105069.db2.gz NZJSGBXNOJOCJI-LLVKDONJSA-N 0 0 168.217 1.237 50 0 in-vitro ADAARN C[C@H](Sc1ccccc1)C(N)=O 33432760 343105071 /nfs/dbraw/zinc/10/50/71/343105071.db2.gz YLSHHCDRMUPJNZ-ZETCQYMHSA-N 0 0 181.260 1.653 50 0 ADAARN Cc1cccc2c1OCC[C@@H]2O 33494971 343105131 /nfs/dbraw/zinc/10/51/31/343105131.db2.gz QHICYGQJHBFCPI-VIFPVBQESA-N 0 0 164.204 1.811 50 0 in-vitro ADAARN CC[C@H](C)CCOC(C)=O 33506303 343105165 /nfs/dbraw/zinc/10/51/65/343105165.db2.gz NFYJZIICTJCGOR-ZETCQYMHSA-N 0 0 144.214 1.986 50 0 in-vitro ADAARN CNC(=O)[C@@H](C)Oc1ccccc1C 33445208 343105236 /nfs/dbraw/zinc/10/52/36/343105236.db2.gz OKDJTZNAMBAFIX-SECBINFHSA-N 0 0 193.246 1.508 50 0 ADAARN CC(CCO)(CCO)c1ccccc1 33607611 343105454 /nfs/dbraw/zinc/10/54/54/343105454.db2.gz QIGUSNIFPVCARD-UHFFFAOYSA-N 0 0 194.274 1.709 50 0 ADAARN CC(C)n1cc(N)ccc1=O 33512585 343105509 /nfs/dbraw/zinc/10/55/09/343105509.db2.gz PFAIQVHZRNQHSS-UHFFFAOYSA-N 0 0 152.197 1.011 50 0 ADAARN CCC(CC)(C(C)=O)C(=O)OC 33608641 343105849 /nfs/dbraw/zinc/10/58/49/343105849.db2.gz VNGQLWJNJCZRQU-UHFFFAOYSA-N 0 0 172.224 1.555 50 0 in-vitro ADAARN Cc1nn(CC(C)C)c(C)c1C=O 33790208 343106151 /nfs/dbraw/zinc/10/61/51/343106151.db2.gz QQKZBHXBLASRPH-UHFFFAOYSA-N 0 0 180.251 1.968 50 0 ADAARN CNC(=O)[C@@H](C)Oc1cccc(C)c1 33750739 343106328 /nfs/dbraw/zinc/10/63/28/343106328.db2.gz OOFHHXGMWFJEIF-SECBINFHSA-N 0 0 193.246 1.508 50 0 ADAARN C=C/C=C/CCO 33823269 343106531 /nfs/dbraw/zinc/10/65/31/343106531.db2.gz SAXBDVYNGGCITG-ONEGZZNKSA-N 0 0 98.145 1.111 50 0 ADAARN CCc1ccc(CC(N)=O)cc1 33823056 343106654 /nfs/dbraw/zinc/10/66/54/343106654.db2.gz XIXAHGORCQJXHD-UHFFFAOYSA-N 0 0 163.220 1.277 50 0 ADAARN Cc1cccc([S@](C)=O)c1 33835226 343106901 /nfs/dbraw/zinc/10/69/01/343106901.db2.gz BWKUHXQKUYHJJG-SNVBAGLBSA-N 0 0 154.234 1.732 50 0 ADAARN COC(=O)/C(Cl)=C/Cl 33838290 343106973 /nfs/dbraw/zinc/10/69/73/343106973.db2.gz DHANPGDOODFCAZ-IHWYPQMZSA-N 0 0 154.980 1.478 50 0 ADAARN CC1=C(C)[C@@H](C)OC1=O 33835672 343106981 /nfs/dbraw/zinc/10/69/81/343106981.db2.gz OSFZDFIHIYXIEL-ZCFIWIBFSA-N 0 0 126.155 1.268 50 0 in-vitro ADAARN Cc1cccc([S@@](C)=O)c1 33835227 343107010 /nfs/dbraw/zinc/10/70/10/343107010.db2.gz BWKUHXQKUYHJJG-JTQLQIEISA-N 0 0 154.234 1.732 50 0 ADAARN CC/C(C)=C/C(=O)OC 33839449 343107133 /nfs/dbraw/zinc/10/71/33/343107133.db2.gz SLQFYMAWZYTVFZ-AATRIKPKSA-N 0 0 128.171 1.516 50 0 ADAARN Cc1ccc2ccc(=O)[nH]c2n1 33845883 343107352 /nfs/dbraw/zinc/10/73/52/343107352.db2.gz UVBBXHDRJXIQCH-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 in-vitro ADAARN Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(F)c1 33872578 343107596 /nfs/dbraw/zinc/10/75/96/343107596.db2.gz QUQKTQJPLKRTBB-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN C/C(=C\CO)C(C)C 33841885 343107503 /nfs/dbraw/zinc/10/75/03/343107503.db2.gz UFZFIJQVBUIVBK-QPJJXVBHSA-N 0 0 114.188 1.581 50 0 in-vitro ADAARN Cc1ccc([C@H]2OCCN2C)cc1 33856846 343107705 /nfs/dbraw/zinc/10/77/05/343107705.db2.gz MTIVTOZQHVJMAK-LLVKDONJSA-N 0 0 177.247 1.956 50 0 ADAARN Cc1ccc(C[C@H]([NH3+])C(=O)[O-])c(F)c1 33863854 343107713 /nfs/dbraw/zinc/10/77/13/343107713.db2.gz ZWMXOQFVRKESMD-VIFPVBQESA-N 0 0 197.209 1.089 50 0 in-vitro ADAARN Cc1cc(N)cs1 33945538 343107723 /nfs/dbraw/zinc/10/77/23/343107723.db2.gz YHGSDEFWAXHCDW-UHFFFAOYSA-N 0 0 113.185 1.639 50 0 in-vitro ADAARN CN(C)C(=O)N1CCc2ccccc21 33906715 343107778 /nfs/dbraw/zinc/10/77/78/343107778.db2.gz XTKYFKKKSZUMPT-UHFFFAOYSA-N 0 0 190.246 1.731 50 0 ADAARN CC[C@H](N)C(F)(F)F 33935292 343107793 /nfs/dbraw/zinc/10/77/93/343107793.db2.gz PKAILYMPWXXBJS-VKHMYHEASA-N 0 0 127.109 1.286 50 0 in-vitro ADAARN Cc1ccc([C@@H]2OCCN2C)cc1 33856848 343107847 /nfs/dbraw/zinc/10/78/47/343107847.db2.gz MTIVTOZQHVJMAK-NSHDSACASA-N 0 0 177.247 1.956 50 0 ADAARN Cc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1F 33857801 343107881 /nfs/dbraw/zinc/10/78/81/343107881.db2.gz HOWVSUISKZHSBP-VIFPVBQESA-N 0 0 197.209 1.089 50 0 in-vitro ADAARN Cc1ccc(F)cc1[C@@H]([NH3+])C(=O)[O-] 33931670 343107919 /nfs/dbraw/zinc/10/79/19/343107919.db2.gz RZUDHOAUKWTYCL-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN Cc1cnc(CO)c(C)c1Cl 33962719 343108639 /nfs/dbraw/zinc/10/86/39/343108639.db2.gz CQKHUAFREIMBJI-UHFFFAOYSA-N 0 0 171.627 1.844 50 0 in-vitro ADAARN CC1=C(C)[C@H](C)OC1=O 34016750 343108740 /nfs/dbraw/zinc/10/87/40/343108740.db2.gz OSFZDFIHIYXIEL-LURJTMIESA-N 0 0 126.155 1.268 50 0 in-vitro ADAARN Cc1cccnc1C1=NC(C)(C)CO1 34049801 343108755 /nfs/dbraw/zinc/10/87/55/343108755.db2.gz XCQHILUUHXSTOX-UHFFFAOYSA-N 0 0 190.246 1.945 50 0 ADAARN CCC(=O)Oc1ccc(O)cc1 34049668 343108887 /nfs/dbraw/zinc/10/88/87/343108887.db2.gz CICLCIIIUOCDBN-UHFFFAOYSA-N 0 0 166.176 1.708 50 0 in-vitro ADAARN CCCc1cc(C(=O)OC)n(C)n1 34049730 343108911 /nfs/dbraw/zinc/10/89/11/343108911.db2.gz KWOVKEXNMUJCRH-UHFFFAOYSA-N 0 0 182.223 1.159 50 0 ADAARN CC1(C)C(=O)CCC[C@@H]1O 34071159 343109430 /nfs/dbraw/zinc/10/94/30/343109430.db2.gz MAGFJLNBFXFQGX-LURJTMIESA-N 0 0 142.198 1.127 50 0 in-vitro ADAARN CNC(=O)/C=C(\C)c1ccccc1 34071202 343109679 /nfs/dbraw/zinc/10/96/79/343109679.db2.gz SCSDQNZYSLRNHY-CMDGGOBGSA-N 0 0 175.231 1.836 50 0 ADAARN C[C@H]1CC=C2C(=O)OC[C@@H]2CC(=O)C1 34076319 343109727 /nfs/dbraw/zinc/10/97/27/343109727.db2.gz TZTZRJZEBOPRSA-YUMQZZPRSA-N 0 0 194.230 1.475 50 0 ADAARN Cc1cc(N)ccc1-n1ccnc1 34075842 343109739 /nfs/dbraw/zinc/10/97/39/343109739.db2.gz IDERBIIMSOEWBR-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN CCC(O)(CC)COC 34077739 343109769 /nfs/dbraw/zinc/10/97/69/343109769.db2.gz LFEAIYZVEWBDOJ-UHFFFAOYSA-N 0 0 132.203 1.184 50 0 ADAARN C[C@H]1Cc2cccc(N)c2O1 34083037 343109881 /nfs/dbraw/zinc/10/98/81/343109881.db2.gz DRJZUEHEOHJEJW-LURJTMIESA-N 0 0 149.193 1.592 50 0 ADAARN COC(=O)Cc1cccc(C(C)=O)c1 34087105 343110187 /nfs/dbraw/zinc/11/01/87/343110187.db2.gz RHQSLFGILCXCPP-UHFFFAOYSA-N 0 0 192.214 1.605 50 0 ADAARN CC(C)c1csc(=O)[nH]1 34099970 343110300 /nfs/dbraw/zinc/11/03/00/343110300.db2.gz CKYDGOQJQRJZIG-UHFFFAOYSA-N 0 0 143.211 1.560 50 0 ADAARN Cc1cc(C)nc(NC(N)=S)c1 34103987 343110583 /nfs/dbraw/zinc/11/05/83/343110583.db2.gz ZXQTZSMIBLLDGW-UHFFFAOYSA-N 0 0 181.264 1.354 50 0 ADAARN C[C@H](O)CCC(F)(F)F 34108626 343110717 /nfs/dbraw/zinc/11/07/17/343110717.db2.gz OEGAPAKHWXFFTQ-BYPYZUCNSA-N 0 0 142.120 1.710 50 0 in-vitro ADAARN Cc1cc(C=O)cc(C)c1N 34115273 343110937 /nfs/dbraw/zinc/11/09/37/343110937.db2.gz MGNOINHCQPDTPO-UHFFFAOYSA-N 0 0 149.193 1.698 50 0 ADAARN Cc1cc(C2CC2)nc(N)n1 34121575 343111413 /nfs/dbraw/zinc/11/14/13/343111413.db2.gz KPMMRZPKAYBHME-UHFFFAOYSA-N 0 0 149.197 1.245 50 0 in-vitro ADAARN C[C@H](O)c1cscn1 34122625 343111326 /nfs/dbraw/zinc/11/13/26/343111326.db2.gz DYKKXJKGYIHJGV-BYPYZUCNSA-N 0 0 129.184 1.196 50 0 in-vitro ADAARN O=C([O-])[C@@H]1[NH2+]CC[C@H]2CCCC[C@H]21 34118376 343111386 /nfs/dbraw/zinc/11/13/86/343111386.db2.gz VVWUWTAURHNLGY-IWSPIJDZSA-N 0 0 183.251 1.239 50 0 ADAARN C[C@H](O)CCCc1cccnc1 34140141 343111538 /nfs/dbraw/zinc/11/15/38/343111538.db2.gz QWSGUMOZIVWFFX-VIFPVBQESA-N 0 0 165.236 1.785 50 0 in-vitro ADAARN CCc1cc(C(=O)OC)ccc1O 34133824 343111544 /nfs/dbraw/zinc/11/15/44/343111544.db2.gz OWENFSGMTMHRCB-UHFFFAOYSA-N 0 0 180.203 1.741 50 0 in-vitro ADAARN Cc1cnc(F)c(C)c1 34143955 343111604 /nfs/dbraw/zinc/11/16/04/343111604.db2.gz CUDJWROWEHMDIY-UHFFFAOYSA-N 0 0 125.146 1.838 50 0 in-vitro ADAARN O=c1nc2ccc3c(c2c[nH]1)OCO3 34135994 343111739 /nfs/dbraw/zinc/11/17/39/343111739.db2.gz NGFITWWVVUSDRX-UHFFFAOYSA-N 0 0 190.158 1.064 50 0 ADAARN Cc1nn(-c2ccccc2)cc1N 34143888 343111811 /nfs/dbraw/zinc/11/18/11/343111811.db2.gz NUFJWKLKNKPLNZ-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN O=C1COc2ccccc2SC1 34159909 343112105 /nfs/dbraw/zinc/11/21/05/343112105.db2.gz WNKHFAPQXWKEKG-UHFFFAOYSA-N 0 0 180.228 1.740 50 0 in-vitro ADAARN C[C@]12CCCC[C@H]1OC(=O)N2 34165019 343112351 /nfs/dbraw/zinc/11/23/51/343112351.db2.gz OWMFIRNBPXIRBO-SVRRBLITSA-N 0 0 155.197 1.428 50 0 ADAARN CC(C)Cc1cc(N)n(C)n1 34171924 343112453 /nfs/dbraw/zinc/11/24/53/343112453.db2.gz OAKBPJMXYASJPB-UHFFFAOYSA-N 0 0 153.229 1.201 50 0 in-vitro ADAARN CCc1ccc(N)cn1 34171709 343112483 /nfs/dbraw/zinc/11/24/83/343112483.db2.gz ZKPKEODUAJQPCV-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 in-vitro ADAARN C[C@H](O)c1ccccc1N(C)C 34189386 343112769 /nfs/dbraw/zinc/11/27/69/343112769.db2.gz JXVZATODPMOZFU-QMMMGPOBSA-N 0 0 165.236 1.806 50 0 in-vitro ADAARN CCc1cccc(OC)c1N 34179366 343112830 /nfs/dbraw/zinc/11/28/30/343112830.db2.gz UWFPKMKMBZCSSP-UHFFFAOYSA-N 0 0 151.209 1.840 50 0 ADAARN Cc1nc(-c2cccnc2)n[nH]1 34189420 343112929 /nfs/dbraw/zinc/11/29/29/343112929.db2.gz HVIMOBDITJFPGV-UHFFFAOYSA-N 0 0 160.180 1.175 50 0 ADAARN CCc1ccc(N)cc1OC 34187698 343112951 /nfs/dbraw/zinc/11/29/51/343112951.db2.gz FHEIXLLVGYMBCH-UHFFFAOYSA-N 0 0 151.209 1.840 50 0 in-vitro ADAARN C[C@]12CC[C@@H](O)C=C1CCC[C@H]2O 34200560 343113299 /nfs/dbraw/zinc/11/32/99/343113299.db2.gz GEMVWTFQNXYPRO-MXWKQRLJSA-N 0 0 182.263 1.619 50 0 ADAARN Cc1nn(C)c(C)c1Cl 34195631 343113372 /nfs/dbraw/zinc/11/33/72/343113372.db2.gz RQQJQZNUFCUHKG-UHFFFAOYSA-N 0 0 144.605 1.690 50 0 in-vitro ADAARN CC(C)(C)OC(=O)[C@H]1CCC(=O)C1 34204868 343113616 /nfs/dbraw/zinc/11/36/16/343113616.db2.gz VWGRUBYATPOSGE-ZETCQYMHSA-N 0 0 184.235 1.697 50 0 ADAARN CC[C@@H]1Cc2ccccc2C(=O)N1 34211562 343113689 /nfs/dbraw/zinc/11/36/89/343113689.db2.gz MMZPHYNBQUJGEH-SECBINFHSA-N 0 0 175.231 1.751 50 0 in-vitro ADAARN Cc1cc2c(c(Cl)n1)C(=O)OC2 34215199 343113784 /nfs/dbraw/zinc/11/37/84/343113784.db2.gz MSEOGBNQQKOUAZ-UHFFFAOYSA-N 0 0 183.594 1.714 50 0 ADAARN CC(C)(C)OC(=O)[C@@H]1CCC(=O)C1 34204867 343113818 /nfs/dbraw/zinc/11/38/18/343113818.db2.gz VWGRUBYATPOSGE-SSDOTTSWSA-N 0 0 184.235 1.697 50 0 ADAARN CC[C@H]1Cc2ccccc2C(=O)N1 34211563 343113856 /nfs/dbraw/zinc/11/38/56/343113856.db2.gz MMZPHYNBQUJGEH-VIFPVBQESA-N 0 0 175.231 1.751 50 0 in-vitro ADAARN CCc1cccc(O)c1OC 34233787 343114003 /nfs/dbraw/zinc/11/40/03/343114003.db2.gz IGBHVYWAELLBBM-UHFFFAOYSA-N 0 0 152.193 1.963 50 0 in-vitro ADAARN Cc1nn(C)c2c1C(=O)CCC2 34234042 343114060 /nfs/dbraw/zinc/11/40/60/343114060.db2.gz KVIYWNOWYQFRMF-UHFFFAOYSA-N 0 0 164.208 1.248 50 0 ADAARN Cc1cccc(N)c1CO 34537251 343121055 /nfs/dbraw/zinc/12/10/55/343121055.db2.gz LOIHCAGCQVZRTR-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 in-vitro ADAARN CCCCn1cnc(C=O)c1 34528796 343121109 /nfs/dbraw/zinc/12/11/09/343121109.db2.gz PESXKUUFXACUMT-UHFFFAOYSA-N 0 0 152.197 1.496 50 0 ADAARN CC[C@H](O)CNc1ccccc1 34222734 343114210 /nfs/dbraw/zinc/11/42/10/343114210.db2.gz CHVYORVUVCOIQA-JTQLQIEISA-N 0 0 165.236 1.869 50 0 ADAARN CC[C@@H](O)CNc1ccccc1 34222735 343114235 /nfs/dbraw/zinc/11/42/35/343114235.db2.gz CHVYORVUVCOIQA-SNVBAGLBSA-N 0 0 165.236 1.869 50 0 ADAARN CCc1ccc(N)c(C(=O)OC)c1 34248758 343114539 /nfs/dbraw/zinc/11/45/39/343114539.db2.gz ZJDZGWIALYBAIL-UHFFFAOYSA-N 0 0 179.219 1.618 50 0 in-vitro ADAARN C=CN1CC[C@@H](CC)C1=O 34247423 343114569 /nfs/dbraw/zinc/11/45/69/343114569.db2.gz JFUWJIKJUNAHEN-SSDOTTSWSA-N 0 0 139.198 1.388 50 0 ADAARN CCC(=O)NC(=O)OC(C)(C)C 34252796 343114603 /nfs/dbraw/zinc/11/46/03/343114603.db2.gz RXGHOITZVRRVCE-UHFFFAOYSA-N 0 0 173.212 1.448 50 0 ADAARN C=CN1CC[C@H](CC)C1=O 34247425 343114629 /nfs/dbraw/zinc/11/46/29/343114629.db2.gz JFUWJIKJUNAHEN-ZETCQYMHSA-N 0 0 139.198 1.388 50 0 ADAARN CCc1cccc(C=O)c1O 34268643 343115250 /nfs/dbraw/zinc/11/52/50/343115250.db2.gz GEAPDYBQINBSRA-UHFFFAOYSA-N 0 0 150.177 1.767 50 0 ADAARN COC(=O)Nc1cccc(C)c1CO 34283823 343115788 /nfs/dbraw/zinc/11/57/88/343115788.db2.gz ZALYNNPXLWTXFF-UHFFFAOYSA-N 0 0 195.218 1.666 50 0 in-vitro ADAARN Cc1cc(-n2ccnc2)ccc1N 34300639 343115958 /nfs/dbraw/zinc/11/59/58/343115958.db2.gz XEUDPJHDTZGULF-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN CCc1cncnc1 34295138 343116023 /nfs/dbraw/zinc/11/60/23/343116023.db2.gz MJTSPTRANGPNRJ-UHFFFAOYSA-N 0 0 108.144 1.039 50 0 in-vitro ADAARN CC(C)[C@@]1(CO)CCC[C@H]1O 34303166 343116048 /nfs/dbraw/zinc/11/60/48/343116048.db2.gz QTBIZICXTQXBJR-BDAKNGLRSA-N 0 0 158.241 1.166 50 0 ADAARN CCCCn1cncc1C(=O)[O-] 34302344 343116095 /nfs/dbraw/zinc/11/60/95/343116095.db2.gz BKCCAQWLCVNHLW-UHFFFAOYSA-N 0 0 168.196 1.381 50 0 ADAARN CC1(C)CC(=O)Nc2ccc(N)cc21 34303930 343116134 /nfs/dbraw/zinc/11/61/34/343116134.db2.gz NVPVNEBCSXGQHS-UHFFFAOYSA-N 0 0 190.246 1.889 50 0 in-vitro ADAARN C[C@]([NH3+])(Cc1cccc(F)c1)C(=O)[O-] 34329100 343116712 /nfs/dbraw/zinc/11/67/12/343116712.db2.gz FQZGACCJFXQSCQ-JTQLQIEISA-N 0 0 197.209 1.170 50 0 ADAARN Cn1cc(-c2ccccc2)nc1C=O 34328208 343116783 /nfs/dbraw/zinc/11/67/83/343116783.db2.gz DGQFWZBGEVSOQG-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN CN(C)NC1CCCCC1 34723581 343124408 /nfs/dbraw/zinc/12/44/08/343124408.db2.gz XIPDBHWUBZEKFU-UHFFFAOYSA-N 0 0 142.246 1.385 50 0 ADAARN C[C@H]1CCCCCO1 34345439 343116927 /nfs/dbraw/zinc/11/69/27/343116927.db2.gz YCKHLJPATBGLSF-ZETCQYMHSA-N 0 0 114.188 1.966 50 0 ADAARN Cc1c(O)ccc(C=O)c1C 34347151 343116968 /nfs/dbraw/zinc/11/69/68/343116968.db2.gz GEVILTWPAPSGDK-UHFFFAOYSA-N 0 0 150.177 1.822 50 0 ADAARN CC(C)(C)OC(=O)NC/C=C/CO 34351300 343117004 /nfs/dbraw/zinc/11/70/04/343117004.db2.gz VYNNEQMTIKFYLS-SNAWJCMRSA-N 0 0 187.239 1.060 50 0 ADAARN C[C@@]1(CO)CC1(F)F 34347229 343117120 /nfs/dbraw/zinc/11/71/20/343117120.db2.gz LVSLCFWHJCUZNL-BYPYZUCNSA-N 0 0 122.114 1.024 50 0 ADAARN C[C@H]1CSc2ccccc2C(=O)N1 34343432 343117179 /nfs/dbraw/zinc/11/71/79/343117179.db2.gz ODLQJZPUEDHIOM-ZETCQYMHSA-N 0 0 193.271 1.911 50 0 in-vitro ADAARN Cc1nc(N)cs1 34363027 343117313 /nfs/dbraw/zinc/11/73/13/343117313.db2.gz IDBINRAFJUIINL-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN Cc1c[nH]c2ncnc(Cl)c12 34370326 343117361 /nfs/dbraw/zinc/11/73/61/343117361.db2.gz NISJMYPRXDUYTF-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN CCc1nsc(Cl)n1 34361493 343117386 /nfs/dbraw/zinc/11/73/86/343117386.db2.gz NWPLNDNOAIZDHV-UHFFFAOYSA-N 0 0 148.618 1.754 50 0 in-vitro ADAARN CCC(=O)O[C@@H]1NC(=O)C1(CC)CC 34380977 343117670 /nfs/dbraw/zinc/11/76/70/343117670.db2.gz JEUBRNMPSDDATF-VIFPVBQESA-N 0 0 199.250 1.202 50 0 ADAARN CCc1cnccc1C(C)=O 34385851 343117819 /nfs/dbraw/zinc/11/78/19/343117819.db2.gz DASXLYSUTRIHGW-UHFFFAOYSA-N 0 0 149.193 1.847 50 0 in-vitro ADAARN CCC(=O)O[C@H]1NC(=O)C1(CC)CC 34380976 343117829 /nfs/dbraw/zinc/11/78/29/343117829.db2.gz JEUBRNMPSDDATF-SECBINFHSA-N 0 0 199.250 1.202 50 0 ADAARN Cc1cc(Cl)c(N)cc1O 34380659 343117847 /nfs/dbraw/zinc/11/78/47/343117847.db2.gz WDQMXRWYXILWPT-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 ADAARN CCCCn1[nH]ccc1=O 34380598 343117868 /nfs/dbraw/zinc/11/78/68/343117868.db2.gz GPUMFNCRXQJHPM-UHFFFAOYSA-N 0 0 140.186 1.389 50 0 ADAARN CC(C)Cn1[nH]ccc1=O 34380600 343117904 /nfs/dbraw/zinc/11/79/04/343117904.db2.gz XICBNQUNLBWGHH-UHFFFAOYSA-N 0 0 140.186 1.245 50 0 ADAARN CNC(=O)[C@@H]1CCc2ccccc21 34373650 343117957 /nfs/dbraw/zinc/11/79/57/343117957.db2.gz OWYLXPLVEIGDSL-SNVBAGLBSA-N 0 0 175.231 1.462 50 0 ADAARN C[C@H]1NS(=O)(=O)c2ccccc21 34405783 343118097 /nfs/dbraw/zinc/11/80/97/343118097.db2.gz WZOKMILQIPCVQJ-ZCFIWIBFSA-N 0 0 183.232 1.040 50 0 in-vitro ADAARN Cc1c(C=O)nnn1-c1ccccc1 34407844 343118120 /nfs/dbraw/zinc/11/81/20/343118120.db2.gz MKHSSIQEGMRVGW-UHFFFAOYSA-N 0 0 187.202 1.388 50 0 ADAARN CCc1ccccc1CCO 34406716 343118176 /nfs/dbraw/zinc/11/81/76/343118176.db2.gz IQHHLQVUUXLKFL-UHFFFAOYSA-N 0 0 150.221 1.784 50 0 ADAARN Cc1ccc2c(c1)CC(=O)N2C 34410067 343118213 /nfs/dbraw/zinc/11/82/13/343118213.db2.gz OSKUFVWHNUVFJR-UHFFFAOYSA-N 0 0 161.204 1.514 50 0 in-vitro ADAARN Cc1cc(F)ccc1[C@@H]([NH3+])C(=O)[O-] 34388899 343118250 /nfs/dbraw/zinc/11/82/50/343118250.db2.gz XCULNOTXKQRTCI-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN CCCCOC(=O)Cc1ccccn1 34411040 343118412 /nfs/dbraw/zinc/11/84/12/343118412.db2.gz AOWFSADDXYTKTN-UHFFFAOYSA-N 0 0 193.246 1.967 50 0 ADAARN Cc1nc2[nH]nc(N)c2c(C)c1C 34413168 343118419 /nfs/dbraw/zinc/11/84/19/343118419.db2.gz WJRVFZMGTGRWNX-UHFFFAOYSA-N 0 0 176.223 1.465 50 0 ADAARN CC[C@@]1(c2ccccc2)CNC(=O)N1 34412598 343118507 /nfs/dbraw/zinc/11/85/07/343118507.db2.gz BEYJAJJRSHXPMV-NSHDSACASA-N 0 0 190.246 1.605 50 0 ADAARN c1ccc(-c2cnnnc2)cc1 34413028 343118510 /nfs/dbraw/zinc/11/85/10/343118510.db2.gz KJZQIXWSZPPOHO-UHFFFAOYSA-N 0 0 157.176 1.539 50 0 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/nfs/dbraw/zinc/12/17/65/343121765.db2.gz WWUOGQCCSLVOSB-RQJHMYQMSA-N 0 0 141.214 1.311 50 0 in-vitro ADAARN C[C@H](O)[C@H](C)NC(=O)OC(C)(C)C 34562514 343121792 /nfs/dbraw/zinc/12/17/92/343121792.db2.gz CHYWVAGOJXWXIK-BQBZGAKWSA-N 0 0 189.255 1.280 50 0 in-vitro ADAARN CN(C)c1cc(Cl)nc(Cl)n1 34557379 343121801 /nfs/dbraw/zinc/12/18/01/343121801.db2.gz LXVKMWBQSJTIPX-UHFFFAOYSA-N 0 0 192.049 1.849 50 0 in-vitro ADAARN C[C@H]1CCC[C@H](C)C(=O)N1 34559391 343121809 /nfs/dbraw/zinc/12/18/09/343121809.db2.gz WWUOGQCCSLVOSB-BQBZGAKWSA-N 0 0 141.214 1.311 50 0 in-vitro ADAARN Cc1csc([C@H](C)O)n1 34558168 343121859 /nfs/dbraw/zinc/12/18/59/343121859.db2.gz XEBMDTWLAKFJLF-YFKPBYRVSA-N 0 0 143.211 1.505 50 0 in-vitro ADAARN Cc1c[nH]c(=O)n1-c1ccccc1 34551728 343121873 /nfs/dbraw/zinc/12/18/73/343121873.db2.gz VCJPZTGMDULQBV-UHFFFAOYSA-N 0 0 174.203 1.474 50 0 in-vitro ADAARN C=C/C=C/CC(=O)OC 34565517 343121925 /nfs/dbraw/zinc/12/19/25/343121925.db2.gz FFACAHMRMSJQDK-SNAWJCMRSA-N 0 0 126.155 1.292 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UQOYVRFARZYMJF-UHFFFAOYSA-N 0 0 162.192 1.595 50 0 ADAARN Cc1ccc(CCCO)c(N)c1 34875439 343125483 /nfs/dbraw/zinc/12/54/83/343125483.db2.gz ZIFQNEQYZPUQQS-UHFFFAOYSA-N 0 0 165.236 1.502 50 0 in-vitro ADAARN Cc1ccc2oc(CN)nc2c1 34924839 343125621 /nfs/dbraw/zinc/12/56/21/343125621.db2.gz CAMYACYQXPBFRW-UHFFFAOYSA-N 0 0 162.192 1.595 50 0 ADAARN Cc1[nH]c2ccc(O)cc2c1C=O 34925338 343125627 /nfs/dbraw/zinc/12/56/27/343125627.db2.gz VZXIOENIXSKBHV-UHFFFAOYSA-N 0 0 175.187 1.994 50 0 in-vitro ADAARN C[C@H](N)c1nc2ccccc2o1 34939372 343125847 /nfs/dbraw/zinc/12/58/47/343125847.db2.gz RAMYOLVPQWSXTB-LURJTMIESA-N 0 0 162.192 1.848 50 0 in-vitro ADAARN Cc1nnc(Br)o1 34926228 343125879 /nfs/dbraw/zinc/12/58/79/343125879.db2.gz KLFIDXBWKMWDOF-UHFFFAOYSA-N 0 0 162.974 1.141 50 0 in-vitro ADAARN CCn1cc(C=O)c2cccnc21 34926289 343125910 /nfs/dbraw/zinc/12/59/10/343125910.db2.gz NROJKEJQAXVVFB-UHFFFAOYSA-N 0 0 174.203 1.869 50 0 ADAARN Cc1ccc(-c2cnnc(=S)[nH]2)o1 34926758 343125955 /nfs/dbraw/zinc/12/59/55/343125955.db2.gz UYPCCAIIANXIQH-UHFFFAOYSA-N 0 0 193.231 1.729 50 0 ADAARN Cc1n[nH]c(C)c1F 34928936 343125999 /nfs/dbraw/zinc/12/59/99/343125999.db2.gz MBXNQRHRCODJIU-UHFFFAOYSA-N 0 0 114.123 1.166 50 0 in-vitro ADAARN CCc1nc(C)sc1C(=O)OC 34926220 343126053 /nfs/dbraw/zinc/12/60/53/343126053.db2.gz WTLFIDLXGOXCCZ-UHFFFAOYSA-N 0 0 185.248 1.801 50 0 ADAARN C[C@H]1C[C@H]1c1cc(N)n[nH]1 34939702 343126230 /nfs/dbraw/zinc/12/62/30/343126230.db2.gz PNHOYOOOPIXCBT-CRCLSJGQSA-N 0 0 137.186 1.115 50 0 in-vitro ADAARN CN(C)c1cccc(Cl)c1CO 34956831 343126337 /nfs/dbraw/zinc/12/63/37/343126337.db2.gz IZDKHQHTQOJRRB-UHFFFAOYSA-N 0 0 185.654 1.898 50 0 in-vitro ADAARN C[C@H](CO)C(F)(F)F 34950956 343126424 /nfs/dbraw/zinc/12/64/24/343126424.db2.gz GPEPNXRUEOKKDO-GSVOUGTGSA-N 0 0 128.093 1.177 50 0 in-vitro ADAARN C[C@H]1C[C@H]1c1cc(N)on1 34939712 343126439 /nfs/dbraw/zinc/12/64/39/343126439.db2.gz ZFDIECFNLBZADX-CRCLSJGQSA-N 0 0 138.170 1.380 50 0 in-vitro ADAARN Cc1cccc2c1OCCC2=O 34974437 343126672 /nfs/dbraw/zinc/12/66/72/343126672.db2.gz YRHXFIRIHICKTC-UHFFFAOYSA-N 0 0 162.188 1.960 50 0 in-vitro ADAARN C[C@H]1CCC[C@H]1CO 34963110 343126742 /nfs/dbraw/zinc/12/67/42/343126742.db2.gz YZDHUYYBHHBWMD-BQBZGAKWSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN Cc1ccc2c(CO)c[nH]c2c1 34977603 343126973 /nfs/dbraw/zinc/12/69/73/343126973.db2.gz LWIRGUFIWRNCBP-UHFFFAOYSA-N 0 0 161.204 1.969 50 0 ADAARN CC(C)Nc1cccc(CO)c1 35037193 343127456 /nfs/dbraw/zinc/12/74/56/343127456.db2.gz INAHHTCBBZHGQU-UHFFFAOYSA-N 0 0 165.236 1.999 50 0 ADAARN CCOC(=O)CSCCC(C)=O 35017696 343127760 /nfs/dbraw/zinc/12/77/60/343127760.db2.gz YMEGIHDQORYIST-UHFFFAOYSA-N 0 0 190.264 1.262 50 0 ADAARN CN(Cc1cccs1)C(N)=O 35126363 343128461 /nfs/dbraw/zinc/12/84/61/343128461.db2.gz IHOCMTURXKLWLW-UHFFFAOYSA-N 0 0 170.237 1.259 50 0 in-vitro ADAARN Cc1cc(C)nc(NC2CC2)n1 35122065 343128628 /nfs/dbraw/zinc/12/86/28/343128628.db2.gz QZYZWXUJFBUNAC-UHFFFAOYSA-N 0 0 163.224 1.668 50 0 ADAARN CNC(=O)c1cc2ccccc2[nH]1 35137534 343128711 /nfs/dbraw/zinc/12/87/11/343128711.db2.gz GRIOMWQLXUWOJG-UHFFFAOYSA-N 0 0 174.203 1.528 50 0 in-vitro ADAARN CN(C)C(=O)c1c[nH]c2ccccc12 35134620 343128819 /nfs/dbraw/zinc/12/88/19/343128819.db2.gz FIIIKMCXRMYOHY-UHFFFAOYSA-N 0 0 188.230 1.870 50 0 in-vitro ADAARN CC[C@H](C)n1ccnc1 35143455 343129075 /nfs/dbraw/zinc/12/90/75/343129075.db2.gz GYKNBGLKLKMMJO-ZETCQYMHSA-N 0 0 124.187 1.854 50 0 in-vitro ADAARN Cc1nc(C(C)C)cc(=O)[nH]1 35207347 343129663 /nfs/dbraw/zinc/12/96/63/343129663.db2.gz BPNVGKGRJUTRJJ-UHFFFAOYSA-N 0 0 152.197 1.202 50 0 ADAARN Cc1ccc(C(=O)Nc2cn[nH]c2)o1 35237358 343130183 /nfs/dbraw/zinc/13/01/83/343130183.db2.gz FKCNOQZFCGSDMD-UHFFFAOYSA-N 0 0 191.190 1.563 50 0 ADAARN CN1C(=O)Cc2c(C=O)cccc21 35269659 343130769 /nfs/dbraw/zinc/13/07/69/343130769.db2.gz FCAODJVDVCDYMX-UHFFFAOYSA-N 0 0 175.187 1.018 50 0 ADAARN Cc1c(C(C)C)noc1N 36937184 343155585 /nfs/dbraw/zinc/15/55/85/343155585.db2.gz PSPCPJKZLWXHRV-UHFFFAOYSA-N 0 0 140.186 1.689 50 0 ADAARN Cc1cc(-n2cccn2)ccc1N 35278300 343131454 /nfs/dbraw/zinc/13/14/54/343131454.db2.gz QJYXYKMDSQIDHK-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN CC(C)[N@@H+]1CCCC[C@H]1C(=O)[O-] 35297542 343131719 /nfs/dbraw/zinc/13/17/19/343131719.db2.gz QFLCTAXQTJMMJD-QMMMGPOBSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CC(C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] 35297539 343131748 /nfs/dbraw/zinc/13/17/48/343131748.db2.gz QFLCTAXQTJMMJD-MRVPVSSYSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CCCCCC[N@H+](C)CC(=O)[O-] 35304368 343131778 /nfs/dbraw/zinc/13/17/78/343131778.db2.gz LTMXJQDZLBBTHS-UHFFFAOYSA-N 0 0 173.256 1.583 50 0 in-vitro ADAARN Cc1nc(NCc2cccs2)n[nH]1 35287280 343131810 /nfs/dbraw/zinc/13/18/10/343131810.db2.gz ZBQJQQQHMYXXNI-UHFFFAOYSA-N 0 0 194.263 1.787 50 0 ADAARN CC[C@H]1CCNC(=O)CC1 35359186 343132081 /nfs/dbraw/zinc/13/20/81/343132081.db2.gz APUFXJFIQXSTFQ-SSDOTTSWSA-N 0 0 141.214 1.313 50 0 in-vitro ADAARN C[C@H]([NH2+]CC1CCCCC1)C(=O)[O-] 35388640 343132279 /nfs/dbraw/zinc/13/22/79/343132279.db2.gz WJKDLPNPTVIUID-QMMMGPOBSA-N 0 0 185.267 1.629 50 0 ADAARN CCCC[S@](=O)CCCCCO 35326176 343132300 /nfs/dbraw/zinc/13/23/00/343132300.db2.gz LLMNBGGBYHAMMF-GFCCVEGCSA-N 0 0 192.324 1.698 50 0 ADAARN CN(C)c1ccc2cc(N)ccc2n1 35343191 343132412 /nfs/dbraw/zinc/13/24/12/343132412.db2.gz GBQMOCHKQNPXAY-UHFFFAOYSA-N 0 0 187.246 1.883 50 0 in-vitro ADAARN Cc1ncc(Cl)cc1N 35570467 343133045 /nfs/dbraw/zinc/13/30/45/343133045.db2.gz ZZVRTFCAHUHTDJ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1cnc(N)cc1Br 35569808 343133067 /nfs/dbraw/zinc/13/30/67/343133067.db2.gz GFIZLNBSILWOTG-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN CC[C@H](O)c1cccc(O)c1 35569973 343133210 /nfs/dbraw/zinc/13/32/10/343133210.db2.gz ZWEWBWNQZUJOIF-VIFPVBQESA-N 0 0 152.193 1.836 50 0 ADAARN Cc1ccnc2c[nH]nc12 35570433 343133117 /nfs/dbraw/zinc/13/31/17/343133117.db2.gz MFQZVNXIXXFCKR-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cnc(N)cc1Cl 35569807 343133122 /nfs/dbraw/zinc/13/31/22/343133122.db2.gz LXLJJADZPBGRJA-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN C[C@H](O)c1ccc2c(c1)NC(=O)CO2 35598606 343133253 /nfs/dbraw/zinc/13/32/53/343133253.db2.gz MPRYXQYGRGVBMD-LURJTMIESA-N 0 0 193.202 1.071 50 0 in-vitro ADAARN CC[C@H](C)[C@H]1[NH2+][C@H](C(=O)[O-])CS1 35572336 343133307 /nfs/dbraw/zinc/13/33/07/343133307.db2.gz VFUSLWYDMLQHQH-ACZMJKKPSA-N 0 0 189.280 1.148 50 0 in-vitro ADAARN Cc1cnc(Br)cc1N 35569822 343133370 /nfs/dbraw/zinc/13/33/70/343133370.db2.gz NZTRUPUDUVCDTC-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cnc(Cl)cn1 35569620 343133376 /nfs/dbraw/zinc/13/33/76/343133376.db2.gz XSDAJECCWPYVGW-UHFFFAOYSA-N 0 0 128.562 1.438 50 0 in-vitro ADAARN Cc1cc(C)n(CCc2nnco2)n1 35590766 343133379 /nfs/dbraw/zinc/13/33/79/343133379.db2.gz UJPZMHYBRLFODG-UHFFFAOYSA-N 0 0 192.222 1.126 50 0 ADAARN C[C@H]1Cc2ccccc2N1CCO 35649673 343134985 /nfs/dbraw/zinc/13/49/85/343134985.db2.gz VQPKMSNFYFQJOC-VIFPVBQESA-N 0 0 177.247 1.430 50 0 ADAARN C[C@H]1SC(C)(C)OC1=O 35635552 343135180 /nfs/dbraw/zinc/13/51/80/343135180.db2.gz NVOVXXLMWUHZQY-SCSAIBSYSA-N 0 0 146.211 1.401 50 0 ADAARN C[C@H](O)c1c(F)cccc1N(C)C 35631450 343135035 /nfs/dbraw/zinc/13/50/35/343135035.db2.gz XLBZSKYJGLKEMI-ZETCQYMHSA-N 0 0 183.226 1.945 50 0 in-vitro ADAARN CC(C)[C@H](N)C(F)(F)F 35622855 343135211 /nfs/dbraw/zinc/13/52/11/343135211.db2.gz YGGUXSPKQBCCRM-BYPYZUCNSA-N 0 0 141.136 1.532 50 0 in-vitro ADAARN CN(C)C(=O)c1cc(N)ccc1F 35651345 343135588 /nfs/dbraw/zinc/13/55/88/343135588.db2.gz OOOQACURFPURSF-UHFFFAOYSA-N 0 0 182.198 1.110 50 0 in-vitro ADAARN Cc1cc(N)nc(C(C)C)n1 35663821 343136008 /nfs/dbraw/zinc/13/60/08/343136008.db2.gz XHGGSKDDBNJABS-UHFFFAOYSA-N 0 0 151.213 1.491 50 0 ADAARN CCn1cc([C@@H](O)C(F)F)c(C)n1 35655622 343136076 /nfs/dbraw/zinc/13/60/76/343136076.db2.gz RQSXPYHWNKCNAG-SSDOTTSWSA-N 0 0 190.193 1.510 50 0 ADAARN Cc1cn(C2CCCC2)nc1N 35655700 343136116 /nfs/dbraw/zinc/13/61/16/343136116.db2.gz QQBUEXFDQGFROS-UHFFFAOYSA-N 0 0 165.240 1.889 50 0 ADAARN Cc1c(C(=O)C(F)(F)F)cnn1C 35655549 343136119 /nfs/dbraw/zinc/13/61/19/343136119.db2.gz PIAOFVMZCFMOSA-UHFFFAOYSA-N 0 0 192.140 1.474 50 0 ADAARN C[C@]1(c2ccccc2)CNC(=O)N1 35653673 343136177 /nfs/dbraw/zinc/13/61/77/343136177.db2.gz GPSGRRNYZJYVQT-SNVBAGLBSA-N 0 0 176.219 1.215 50 0 in-vitro ADAARN CCn1cc(C(=O)C(F)(F)F)cn1 35655550 343136196 /nfs/dbraw/zinc/13/61/96/343136196.db2.gz GHCNDJSHSRZDCT-UHFFFAOYSA-N 0 0 192.140 1.648 50 0 in-vitro ADAARN CCC1(CC)CNC(=S)N1 35653677 343136198 /nfs/dbraw/zinc/13/61/98/343136198.db2.gz HMOWVRVERJXXER-UHFFFAOYSA-N 0 0 158.270 1.023 50 0 ADAARN Cc1cn(C(C)C)nc1N 35655698 343136227 /nfs/dbraw/zinc/13/62/27/343136227.db2.gz ANFVWVAMNUWQDL-UHFFFAOYSA-N 0 0 139.202 1.355 50 0 in-vitro ADAARN CCn1cc(C(=O)C(F)F)c(C)n1 35655558 343136241 /nfs/dbraw/zinc/13/62/41/343136241.db2.gz BCISIDXDIVVESZ-UHFFFAOYSA-N 0 0 188.177 1.659 50 0 ADAARN Cc1cn(CC(F)F)nc1N 35655674 343136305 /nfs/dbraw/zinc/13/63/05/343136305.db2.gz GDDRBZXOGSZJFG-UHFFFAOYSA-N 0 0 161.155 1.039 50 0 ADAARN Cc1nc(NCc2ccsc2)n[nH]1 35684086 343136539 /nfs/dbraw/zinc/13/65/39/343136539.db2.gz ISCIPXBDPJTYOI-UHFFFAOYSA-N 0 0 194.263 1.787 50 0 ADAARN CCCCNc1ccnc(C(N)=O)c1 35673324 343136633 /nfs/dbraw/zinc/13/66/33/343136633.db2.gz SMBSYPRHEYCVKQ-UHFFFAOYSA-N 0 0 193.250 1.393 50 0 ADAARN Cc1nc(NCc2cccn2C)n[nH]1 35684085 343136727 /nfs/dbraw/zinc/13/67/27/343136727.db2.gz UIFVCFWJEZFTNT-UHFFFAOYSA-N 0 0 191.238 1.064 50 0 ADAARN C[C@H]1CCCC[N@H+]1[C@@H](C)CC(=O)[O-] 35751240 343138423 /nfs/dbraw/zinc/13/84/23/343138423.db2.gz LICCVDJZFCJLHJ-IUCAKERBSA-N 0 0 185.267 1.724 50 0 ADAARN CCC[NH+](CCC)[C@H](C)CC(=O)[O-] 35751741 343138432 /nfs/dbraw/zinc/13/84/32/343138432.db2.gz GRFULYBGUGEPNX-SECBINFHSA-N 0 0 187.283 1.972 50 0 ADAARN C[C@H]1CCCC[N@H+]1C[C@@H](C)C(=O)[O-] 35759282 343138434 /nfs/dbraw/zinc/13/84/34/343138434.db2.gz XYBWCTWNHKLUSM-BDAKNGLRSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@H]1CCC[N@@H+]([C@@H](C)CC(=O)[O-])C1 35751424 343138438 /nfs/dbraw/zinc/13/84/38/343138438.db2.gz MLOBZWDEVQJGKJ-IUCAKERBSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@H](C[N@@H+]1CCCC[C@H]1C)C(=O)[O-] 35759280 343138481 /nfs/dbraw/zinc/13/84/81/343138481.db2.gz XYBWCTWNHKLUSM-RKDXNWHRSA-N 0 0 185.267 1.582 50 0 ADAARN CC1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 35759264 343138529 /nfs/dbraw/zinc/13/85/29/343138529.db2.gz CBUSJOHWAFIYJR-SECBINFHSA-N 0 0 185.267 1.439 50 0 ADAARN CC1CC[NH+]([C@H](C)CC(=O)[O-])CC1 35751093 343138541 /nfs/dbraw/zinc/13/85/41/343138541.db2.gz OADGMBRWTFDNBJ-SECBINFHSA-N 0 0 185.267 1.582 50 0 ADAARN C[C@H]1CCC[N@@H+](C[C@@H](C)C(=O)[O-])C1 35759301 343138572 /nfs/dbraw/zinc/13/85/72/343138572.db2.gz JGMDXBMPZJSQPU-DTWKUNHWSA-N 0 0 185.267 1.439 50 0 ADAARN Cc1nc(N)n(-c2ccccc2)n1 35962271 343140005 /nfs/dbraw/zinc/14/00/05/343140005.db2.gz KJQUSZYWRCFSBC-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN Cc1cc(N)nn1C(=O)OC(C)(C)C 35973155 343140043 /nfs/dbraw/zinc/14/00/43/343140043.db2.gz GJDCNROAKOCYIQ-UHFFFAOYSA-N 0 0 197.238 1.557 50 0 in-vitro ADAARN Cc1cc2ncccc2[nH]1 35874352 343140141 /nfs/dbraw/zinc/14/01/41/343140141.db2.gz FTDBLXOLABKXNQ-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN CCc1nc(Br)n[nH]1 36047683 343140278 /nfs/dbraw/zinc/14/02/78/343140278.db2.gz RKNGIWHDLFYCGV-UHFFFAOYSA-N 0 0 176.017 1.130 50 0 in-vitro ADAARN CC(C)c1nc(Br)n[nH]1 36047682 343140308 /nfs/dbraw/zinc/14/03/08/343140308.db2.gz AKCNQAAURKMZIJ-UHFFFAOYSA-N 0 0 190.044 1.691 50 0 in-vitro ADAARN CNC(=O)c1cccc(Cl)n1 36047677 343140311 /nfs/dbraw/zinc/14/03/11/343140311.db2.gz PZDCYXWZXSTONB-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 ADAARN CN(C)C(=O)c1cccc(Cl)n1 36047739 343140396 /nfs/dbraw/zinc/14/03/96/343140396.db2.gz CNCWTWVWSPMBLK-UHFFFAOYSA-N 0 0 184.626 1.437 50 0 in-vitro ADAARN Cc1nnc([C@H]2CCCCN2)o1 36154343 343140501 /nfs/dbraw/zinc/14/05/01/343140501.db2.gz ZKWQDFLBFZKITJ-SSDOTTSWSA-N 0 0 167.212 1.193 50 0 ADAARN C[C@H]1[C@H](C)CCC[C@H]1O 36092467 343140542 /nfs/dbraw/zinc/14/05/42/343140542.db2.gz KMVFQKNNDPKWOX-GJMOJQLCSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN C[C@H]1CCC2=C1N=CCN2 36173607 343141179 /nfs/dbraw/zinc/14/11/79/343141179.db2.gz COSMFKAROKURLX-LURJTMIESA-N 0 0 136.198 1.302 50 0 ADAARN CC[C@@H]1CCC[N@H+](CC(=O)[O-])C1 36170010 343141191 /nfs/dbraw/zinc/14/11/91/343141191.db2.gz MXHJLIPWRZOKKY-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 ADAARN CC[C@H]1CCC[N@H+](CC(=O)[O-])C1 36170011 343141195 /nfs/dbraw/zinc/14/11/95/343141195.db2.gz MXHJLIPWRZOKKY-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 ADAARN CC[C@H]1Oc2ccc(O)cc2NC1=O 36259738 343142695 /nfs/dbraw/zinc/14/26/95/343142695.db2.gz ZKURRPDCEGEFDT-MRVPVSSYSA-N 0 0 193.202 1.502 50 0 ADAARN CC1(C)CCC[C@H]1O 36294390 343143298 /nfs/dbraw/zinc/14/32/98/343143298.db2.gz HHZBHIQGEGSCJF-ZCFIWIBFSA-N 0 0 114.188 1.557 50 0 biogenic,in-vitro ADAARN CC1(C)CCC[C@@H]1O 36294388 343143368 /nfs/dbraw/zinc/14/33/68/343143368.db2.gz HHZBHIQGEGSCJF-LURJTMIESA-N 0 0 114.188 1.557 50 0 biogenic,in-vitro ADAARN Cc1cnn(C2CCOCC2)c1N 36304759 343143469 /nfs/dbraw/zinc/14/34/69/343143469.db2.gz MVZYPZLWSYXVPW-UHFFFAOYSA-N 0 0 181.239 1.125 50 0 ADAARN CC(C)OC1N=NC(=S)S1 36379784 343144730 /nfs/dbraw/zinc/14/47/30/343144730.db2.gz SULTXKFWJDTPCN-UHFFFAOYSA-N 0 0 176.266 1.614 50 0 in-vitro ADAARN C=CC(=O)NCc1ccc(OC)cc1 36334216 343144486 /nfs/dbraw/zinc/14/44/86/343144486.db2.gz OZRCAHXQCJTFMS-UHFFFAOYSA-N 0 0 191.230 1.497 50 0 ADAARN C=CC(=O)N(C)Cc1ccccn1 36335010 343144624 /nfs/dbraw/zinc/14/46/24/343144624.db2.gz UZZYYXNUKSQDMA-UHFFFAOYSA-N 0 0 176.219 1.226 50 0 ADAARN Cc1cccc2[nH]c(=O)oc12 36404089 343144831 /nfs/dbraw/zinc/14/48/31/343144831.db2.gz YTLYBSLIQYPIKP-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 ADAARN CN(C)c1cc(F)c(C=O)cc1F 36381078 343144907 /nfs/dbraw/zinc/14/49/07/343144907.db2.gz LYZXAPALPIXQRZ-UHFFFAOYSA-N 0 0 185.173 1.843 50 0 ADAARN CC1N(O)[C@@H]2CCCCC[C@H]2N1O 36383346 343144910 /nfs/dbraw/zinc/14/49/10/343144910.db2.gz QOUUPMQRFFKJRI-RKDXNWHRSA-N 0 0 186.255 1.430 50 0 ADAARN Cc1[nH]cc2c1C(=O)CCC2 36404091 343144921 /nfs/dbraw/zinc/14/49/21/343144921.db2.gz HOJHBXQJPYLKCU-UHFFFAOYSA-N 0 0 149.193 1.842 50 0 ADAARN CN(C)C(=O)COCc1ccccc1 36404719 343144948 /nfs/dbraw/zinc/14/49/48/343144948.db2.gz BWVUHPBLCIOQGK-UHFFFAOYSA-N 0 0 193.246 1.291 50 0 in-vitro ADAARN CN(C)c1c(F)cc(N)cc1F 36379597 343144983 /nfs/dbraw/zinc/14/49/83/343144983.db2.gz AHECWGNIXYWULV-UHFFFAOYSA-N 0 0 172.178 1.613 50 0 in-vitro ADAARN CC1(C)[C@@H](CCC(=O)[O-])C[C@H]1[NH3+] 36419956 343145294 /nfs/dbraw/zinc/14/52/94/343145294.db2.gz IFSZZMXHEGRJAQ-NKWVEPMBSA-N 0 0 171.240 1.225 50 0 ADAARN COc1ccnc2[nH]c(C)cc12 36436866 343145371 /nfs/dbraw/zinc/14/53/71/343145371.db2.gz PQELQYPFADZNAP-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN C[C@H]1CC(=O)CN1Cc1ccccc1 36438337 343145533 /nfs/dbraw/zinc/14/55/33/343145533.db2.gz YKPHLMHWFYQKLQ-JTQLQIEISA-N 0 0 189.258 1.850 50 0 in-vitro ADAARN C[C@H]1CCCc2nccn21 36458553 343145866 /nfs/dbraw/zinc/14/58/66/343145866.db2.gz XJNCBRUNUDZBFK-ZETCQYMHSA-N 0 0 136.198 1.780 50 0 in-vitro ADAARN CC1CC(CO)C1 36458488 343145890 /nfs/dbraw/zinc/14/58/90/343145890.db2.gz YVZSAXXNQWPLNH-UHFFFAOYSA-N 0 0 100.161 1.025 50 0 in-vitro ADAARN Cc1cc(N(C)C)ncc1C=O 36455842 343146059 /nfs/dbraw/zinc/14/60/59/343146059.db2.gz WPSFOIQTQNCLRY-UHFFFAOYSA-N 0 0 164.208 1.269 50 0 ADAARN C[C@H]1COc2ccccc2[C@@H]1O 36489676 343146591 /nfs/dbraw/zinc/14/65/91/343146591.db2.gz PKGYKTZZIIPJSD-OIBJUYFYSA-N 0 0 164.204 1.749 50 0 in-vitro ADAARN Cc1c(C=O)n[nH]c1C(F)(F)F 36644421 343146737 /nfs/dbraw/zinc/14/67/37/343146737.db2.gz XCMQUYJMNQEMMK-UHFFFAOYSA-N 0 0 178.113 1.549 50 0 ADAARN Cc1cc(C=O)cnc1Cl 36532786 343146744 /nfs/dbraw/zinc/14/67/44/343146744.db2.gz UGZVEYLUBVYKAD-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN C[C@H]1COc2ccccc2[C@H]1O 36489678 343146760 /nfs/dbraw/zinc/14/67/60/343146760.db2.gz PKGYKTZZIIPJSD-XVKPBYJWSA-N 0 0 164.204 1.749 50 0 in-vitro ADAARN CC[C@@H](C)n1nccc1C=O 36644445 343146882 /nfs/dbraw/zinc/14/68/82/343146882.db2.gz FJASWPVFUDBYMH-SSDOTTSWSA-N 0 0 152.197 1.667 50 0 in-vitro ADAARN Cc1cccnc1C(N)=S 36533265 343146887 /nfs/dbraw/zinc/14/68/87/343146887.db2.gz PEENLLJOQZUCDN-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 ADAARN CC[C@H](C)n1nccc1C=O 36644447 343146914 /nfs/dbraw/zinc/14/69/14/343146914.db2.gz FJASWPVFUDBYMH-ZETCQYMHSA-N 0 0 152.197 1.667 50 0 in-vitro ADAARN Cc1ccc(C(=O)NCC(F)F)cc1 36611934 343146915 /nfs/dbraw/zinc/14/69/15/343146915.db2.gz OATRNMDWJLXQBU-UHFFFAOYSA-N 0 0 199.200 1.990 50 0 ADAARN Cc1cccnc1-c1ccnc(N)n1 36719725 343148319 /nfs/dbraw/zinc/14/83/19/343148319.db2.gz QRURBVBFOFREOK-UHFFFAOYSA-N 0 0 186.218 1.429 50 0 ADAARN CCc1nc(C(C)C)cc(=O)[nH]1 36755259 343149006 /nfs/dbraw/zinc/14/90/06/343149006.db2.gz SRHBKGSPEPCORR-UHFFFAOYSA-N 0 0 166.224 1.456 50 0 ADAARN CCc1nc(C(C)(C)C)cc(=O)[nH]1 36755116 343149058 /nfs/dbraw/zinc/14/90/58/343149058.db2.gz YPJPDTNSHDMLKQ-UHFFFAOYSA-N 0 0 180.251 1.630 50 0 ADAARN Cc1nc(C(C)(C)C)cc(=O)[nH]1 36755118 343149121 /nfs/dbraw/zinc/14/91/21/343149121.db2.gz FWEQJBRRCSMYRJ-UHFFFAOYSA-N 0 0 166.224 1.376 50 0 ADAARN Cc1nc([C@@H](N)c2ccccc2)no1 36762169 343149403 /nfs/dbraw/zinc/14/94/03/343149403.db2.gz OJIBNRAWDRZTNF-VIFPVBQESA-N 0 0 189.218 1.426 50 0 ADAARN Cc1nc([C@H](N)c2ccccc2)no1 36762168 343149694 /nfs/dbraw/zinc/14/96/94/343149694.db2.gz OJIBNRAWDRZTNF-SECBINFHSA-N 0 0 189.218 1.426 50 0 ADAARN CCc1nccc(Cl)n1 36882175 343152750 /nfs/dbraw/zinc/15/27/50/343152750.db2.gz ZPSYDWVKMBOSCI-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 in-vitro ADAARN Cc1cnn(CC2CC2)c1N 36883872 343152757 /nfs/dbraw/zinc/15/27/57/343152757.db2.gz SWYNMTLFSXMHTN-UHFFFAOYSA-N 0 0 151.213 1.184 50 0 in-vitro ADAARN CN(C)C(=O)c1cc(F)ccc1N 36882895 343152893 /nfs/dbraw/zinc/15/28/93/343152893.db2.gz LSXZWDBINMAGOI-UHFFFAOYSA-N 0 0 182.198 1.110 50 0 in-vitro ADAARN Cc1ccc(C(N)=S)o1 36893210 343153086 /nfs/dbraw/zinc/15/30/86/343153086.db2.gz CGKHFDOVVVLUFG-UHFFFAOYSA-N 0 0 141.195 1.222 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc2c(c1)CCN2 36895774 343153101 /nfs/dbraw/zinc/15/31/01/343153101.db2.gz DCETYGPURKPSMV-UHFFFAOYSA-N 0 0 190.246 1.356 50 0 in-vitro ADAARN CC(C)c1ncc(N)cn1 36895495 343153113 /nfs/dbraw/zinc/15/31/13/343153113.db2.gz UQHUGWKIMAKEBO-UHFFFAOYSA-N 0 0 137.186 1.182 50 0 ADAARN Cc1ccc(-c2nn(C)cc2C=O)o1 36894405 343153134 /nfs/dbraw/zinc/15/31/34/343153134.db2.gz ADBLMNLNYNTAPM-UHFFFAOYSA-N 0 0 190.202 1.801 50 0 ADAARN Cc1nn(C(C)(C)C)cc1C=O 36894350 343153499 /nfs/dbraw/zinc/15/34/99/343153499.db2.gz GPBRVGRTDIKTDA-UHFFFAOYSA-N 0 0 166.224 1.759 50 0 ADAARN CCc1nnc2cc(Cl)ncn12 36903808 343153677 /nfs/dbraw/zinc/15/36/77/343153677.db2.gz MPLZLQKZIHUENG-UHFFFAOYSA-N 0 0 182.614 1.340 50 0 in-vitro ADAARN C[NH+](C)Cc1ccoc1C(=O)[O-] 36926590 343154599 /nfs/dbraw/zinc/15/45/99/343154599.db2.gz LXEPMTZSEVPMHR-UHFFFAOYSA-N 0 0 169.180 1.039 50 0 in-vitro ADAARN Cc1cccc(NCCC(N)=O)c1 36924265 343154791 /nfs/dbraw/zinc/15/47/91/343154791.db2.gz AVBQFUYWQXFIFZ-UHFFFAOYSA-N 0 0 178.235 1.282 50 0 in-vitro ADAARN Cc1nc(Cl)c2c[nH]nc2n1 36928364 343154866 /nfs/dbraw/zinc/15/48/66/343154866.db2.gz OWBUPPWTPDJDHZ-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 in-vitro ADAARN Cc1cc(CO)c(C)s1 36929888 343155000 /nfs/dbraw/zinc/15/50/00/343155000.db2.gz CVQUIXMHNWJFGY-UHFFFAOYSA-N 0 0 142.223 1.857 50 0 in-vitro ADAARN Cc1ccnn1-c1cccc(N)c1 36928496 343155082 /nfs/dbraw/zinc/15/50/82/343155082.db2.gz RFQSCEATLOFLCA-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN Cc1c(N)n[nH]c1C1CC1 36936035 343155219 /nfs/dbraw/zinc/15/52/19/343155219.db2.gz PSQBFNPNPSVDMT-UHFFFAOYSA-N 0 0 137.186 1.178 50 0 in-vitro ADAARN CC1CCC2(CC1)CC(=O)NC2=O 36929113 343155231 /nfs/dbraw/zinc/15/52/31/343155231.db2.gz AAOJTPHCAQNKJS-UHFFFAOYSA-N 0 0 181.235 1.229 50 0 in-vitro ADAARN Cc1cccc2[nH]cc(CO)c12 36947696 343155841 /nfs/dbraw/zinc/15/58/41/343155841.db2.gz WVIVUJSADWBQDD-UHFFFAOYSA-N 0 0 161.204 1.969 50 0 in-vitro ADAARN CCCNCC(F)F 36947848 343155966 /nfs/dbraw/zinc/15/59/66/343155966.db2.gz KOKUXMUYTYYZTN-UHFFFAOYSA-N 0 0 123.146 1.251 50 0 ADAARN Cc1nc(CC(C)C)n[nH]1 36960817 343156354 /nfs/dbraw/zinc/15/63/54/343156354.db2.gz QSQDMRWFMZYDDC-UHFFFAOYSA-N 0 0 139.202 1.312 50 0 ADAARN Cc1nc(C(F)F)n[nH]1 36960634 343156374 /nfs/dbraw/zinc/15/63/74/343156374.db2.gz PFTVXFCTPWXITA-UHFFFAOYSA-N 0 0 133.101 1.051 50 0 in-vitro ADAARN Cc1nc(-c2ccccc2F)n[nH]1 36960815 343156521 /nfs/dbraw/zinc/15/65/21/343156521.db2.gz MEUCZOIYDBZYFS-UHFFFAOYSA-N 0 0 177.182 1.919 50 0 in-vitro ADAARN Cc1ccc(N(C)CCO)c(N)c1 36964599 343156536 /nfs/dbraw/zinc/15/65/36/343156536.db2.gz FLROENHHVAOQFT-UHFFFAOYSA-N 0 0 180.251 1.006 50 0 ADAARN CC[C@H]1CCCCN1C(N)=O 37022659 343157782 /nfs/dbraw/zinc/15/77/82/343157782.db2.gz HOCDTXKZQHSTMV-ZETCQYMHSA-N 0 0 156.229 1.330 50 0 in-vitro ADAARN Cc1nccn1-c1cncc(Cl)n1 37066144 343157806 /nfs/dbraw/zinc/15/78/06/343157806.db2.gz VKNNSTPPZCFKNK-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN CC[C@@H]1CCCCN1C(N)=O 37022658 343158043 /nfs/dbraw/zinc/15/80/43/343158043.db2.gz HOCDTXKZQHSTMV-SSDOTTSWSA-N 0 0 156.229 1.330 50 0 in-vitro ADAARN CNCC(F)(F)C(F)(F)F 37034674 343158045 /nfs/dbraw/zinc/15/80/45/343158045.db2.gz ZHLRNSWKUOCRJF-UHFFFAOYSA-N 0 0 163.089 1.403 50 0 in-vitro ADAARN Cc1nccn1-c1ccc(Cl)nn1 37066143 343158073 /nfs/dbraw/zinc/15/80/73/343158073.db2.gz WGTWDBZNRRDAFS-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1ccc(C(N)=S)cc1C 37169400 343161330 /nfs/dbraw/zinc/16/13/30/343161330.db2.gz MGSZKKVFYBQMPF-UHFFFAOYSA-N 0 0 165.261 1.938 50 0 ADAARN C[C@H](O)c1ccc2c(c1)CCO2 37180238 343161889 /nfs/dbraw/zinc/16/18/89/343161889.db2.gz WCRSIAJZAWLIAS-ZETCQYMHSA-N 0 0 164.204 1.675 50 0 in-vitro ADAARN CC(C)[NH2+][C@@H](C(=O)[O-])c1ccccc1 37183131 343162290 /nfs/dbraw/zinc/16/22/90/343162290.db2.gz HAHRSYJUGWKYRJ-SNVBAGLBSA-N 0 0 193.246 1.810 50 0 in-vitro ADAARN CCCCCC[C@H]([NH2+]C)C(=O)[O-] 37181155 343162412 /nfs/dbraw/zinc/16/24/12/343162412.db2.gz JXOCWFZISGFFJB-QMMMGPOBSA-N 0 0 173.256 1.629 50 0 in-vitro ADAARN CCC[NH2+][C@@H](CC(C)C)C(=O)[O-] 37182766 343162483 /nfs/dbraw/zinc/16/24/83/343162483.db2.gz JTPOUDKPAGSBBA-QMMMGPOBSA-N 0 0 173.256 1.485 50 0 ADAARN CC(C)[NH2+][C@H](C(=O)[O-])c1ccccc1 37183130 343162517 /nfs/dbraw/zinc/16/25/17/343162517.db2.gz HAHRSYJUGWKYRJ-JTQLQIEISA-N 0 0 193.246 1.810 50 0 in-vitro ADAARN CCCCCC[C@@H]([NH2+]C)C(=O)[O-] 37181157 343162536 /nfs/dbraw/zinc/16/25/36/343162536.db2.gz JXOCWFZISGFFJB-MRVPVSSYSA-N 0 0 173.256 1.629 50 0 in-vitro ADAARN CN(C)c1ccc(F)cc1C=O 37233771 343163351 /nfs/dbraw/zinc/16/33/51/343163351.db2.gz NTYBTUKEJLGZCI-UHFFFAOYSA-N 0 0 167.183 1.704 50 0 in-vitro ADAARN C[C@H]([NH2+]CC(=O)[O-])C1CCCCC1 37250944 343164089 /nfs/dbraw/zinc/16/40/89/343164089.db2.gz JYRSJAODXORCJO-QMMMGPOBSA-N 0 0 185.267 1.629 50 0 in-vitro ADAARN CN(C)Cc1nc2cc(N)ccc2[nH]1 37272771 343165530 /nfs/dbraw/zinc/16/55/30/343165530.db2.gz MPBIOJIYQNKPFH-UHFFFAOYSA-N 0 0 190.250 1.207 50 0 ADAARN CN(C)c1nsnc1Cl 37372200 343166255 /nfs/dbraw/zinc/16/62/55/343166255.db2.gz XARMPZJJTQIFTQ-UHFFFAOYSA-N 0 0 163.633 1.258 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)c(C)c1 37387435 343167275 /nfs/dbraw/zinc/16/72/75/343167275.db2.gz GWLFXUUYBRACSN-UHFFFAOYSA-N 0 0 149.193 1.402 50 0 ADAARN Cc1cc(N)ccc1N(C)CCO 37383158 343167304 /nfs/dbraw/zinc/16/73/04/343167304.db2.gz QRBAKWPDKXIWSY-UHFFFAOYSA-N 0 0 180.251 1.006 50 0 ADAARN CC(C)NCC(=O)OC(C)(C)C 37390589 343167570 /nfs/dbraw/zinc/16/75/70/343167570.db2.gz NGSAOBOSMSHVEN-UHFFFAOYSA-N 0 0 173.256 1.326 50 0 in-vitro ADAARN Cc1cccc(C2(C(N)=O)CCC2)c1 37389940 343167625 /nfs/dbraw/zinc/16/76/25/343167625.db2.gz AHYUWVMMHYSLDS-UHFFFAOYSA-N 0 0 189.258 1.902 50 0 ADAARN Cc1nn(C)c2sc(C(N)=O)cc12 37389359 343167722 /nfs/dbraw/zinc/16/77/22/343167722.db2.gz GGDSNCJKPWDFQP-UHFFFAOYSA-N 0 0 195.247 1.042 50 0 ADAARN CC[C@H](C)NCC(=O)OC(C)(C)C 37390537 343167734 /nfs/dbraw/zinc/16/77/34/343167734.db2.gz LNIUBWCOBIFOKW-QMMMGPOBSA-N 0 0 187.283 1.716 50 0 in-vitro ADAARN CCCNCC(=O)OC(C)(C)C 37394094 343167758 /nfs/dbraw/zinc/16/77/58/343167758.db2.gz HLPWJXUCXVCZHI-UHFFFAOYSA-N 0 0 173.256 1.328 50 0 in-vitro ADAARN CCC(CC)(NC(C)C)C(=O)OC 37445840 343168166 /nfs/dbraw/zinc/16/81/66/343168166.db2.gz PZBFGJODLOENMQ-UHFFFAOYSA-N 0 0 187.283 1.716 50 0 biogenic ADAARN C[C@@]1(O)CCc2ccccc2C1 37460414 343168592 /nfs/dbraw/zinc/16/85/92/343168592.db2.gz DAFHDPGYEOOPFJ-LLVKDONJSA-N 0 0 162.232 1.926 50 0 in-vitro ADAARN C[C@]1(O)CCc2ccccc2C1 37460413 343168715 /nfs/dbraw/zinc/16/87/15/343168715.db2.gz DAFHDPGYEOOPFJ-NSHDSACASA-N 0 0 162.232 1.926 50 0 in-vitro ADAARN CC[C@@](N)(C(=O)OC)c1ccccc1 37459692 343168728 /nfs/dbraw/zinc/16/87/28/343168728.db2.gz URYMDIRNRNJHAM-NSHDSACASA-N 0 0 193.246 1.424 50 0 biogenic,in-vitro ADAARN CNC1(C(=O)OC)CCCCC1 37447927 343168774 /nfs/dbraw/zinc/16/87/74/343168774.db2.gz VVFFJVYBIIFJOA-UHFFFAOYSA-N 0 0 171.240 1.082 50 0 in-vitro ADAARN CCCN[C@@H](CC)C(=O)OCC 37459327 343168856 /nfs/dbraw/zinc/16/88/56/343168856.db2.gz XOKVXRFFHLNRER-QMMMGPOBSA-N 0 0 173.256 1.328 50 0 in-vitro ADAARN CC[C@](N)(C(=O)OC)c1ccccc1 37459691 343168875 /nfs/dbraw/zinc/16/88/75/343168875.db2.gz URYMDIRNRNJHAM-LLVKDONJSA-N 0 0 193.246 1.424 50 0 biogenic,in-vitro ADAARN CCCNC1(C(=O)OC)CCCC1 37459205 343168909 /nfs/dbraw/zinc/16/89/09/343168909.db2.gz ATXQSJUOGFBDHY-UHFFFAOYSA-N 0 0 185.267 1.472 50 0 ADAARN CCCN[C@H](CC)C(=O)OCC 37459328 343168939 /nfs/dbraw/zinc/16/89/39/343168939.db2.gz XOKVXRFFHLNRER-MRVPVSSYSA-N 0 0 173.256 1.328 50 0 in-vitro ADAARN Cc1nc([C@@H](C)O)cs1 37461732 343169055 /nfs/dbraw/zinc/16/90/55/343169055.db2.gz ACSHMDVBFQODIU-SCSAIBSYSA-N 0 0 143.211 1.505 50 0 in-vitro ADAARN CCC(=O)c1cnccn1 37464267 343169058 /nfs/dbraw/zinc/16/90/58/343169058.db2.gz WMRRWUCODFYEPA-UHFFFAOYSA-N 0 0 136.154 1.069 50 0 ADAARN CCC(=O)C[C@@H]1CCCO1 37464079 343169105 /nfs/dbraw/zinc/16/91/05/343169105.db2.gz MTMPGCVZHHGSQV-QMMMGPOBSA-N 0 0 142.198 1.535 50 0 ADAARN CCC(=O)C[C@H]1CCCO1 37464081 343169221 /nfs/dbraw/zinc/16/92/21/343169221.db2.gz MTMPGCVZHHGSQV-MRVPVSSYSA-N 0 0 142.198 1.535 50 0 ADAARN CC(C)Nc1ccn(C)n1 37471923 343169939 /nfs/dbraw/zinc/16/99/39/343169939.db2.gz CQIJMWBPQZOTKT-UHFFFAOYSA-N 0 0 139.202 1.240 50 0 in-vitro ADAARN Cc1n[nH]cc1CNc1ccn(C)n1 37471930 343170050 /nfs/dbraw/zinc/17/00/50/343170050.db2.gz CMVXYGAEPZMOKZ-UHFFFAOYSA-N 0 0 191.238 1.064 50 0 ADAARN CCc1cccc(C(=O)OC)c1N 37475469 343170448 /nfs/dbraw/zinc/17/04/48/343170448.db2.gz ORMUAHXMMQWFQP-UHFFFAOYSA-N 0 0 179.219 1.618 50 0 in-vitro ADAARN CC(C)NC(=O)c1ccc(Cl)nn1 37485498 343171703 /nfs/dbraw/zinc/17/17/03/343171703.db2.gz JGUWMBLELLRUNP-UHFFFAOYSA-N 0 0 199.641 1.268 50 0 in-vitro ADAARN CCCNC(=O)c1ccc(Cl)nn1 37485491 343171789 /nfs/dbraw/zinc/17/17/89/343171789.db2.gz KGRAOGQZIDQDTQ-UHFFFAOYSA-N 0 0 199.641 1.270 50 0 ADAARN Cc1cc(=O)[nH]c(-c2ccsc2)n1 37504337 343172089 /nfs/dbraw/zinc/17/20/89/343172089.db2.gz GRVRNACSIJRVEJ-UHFFFAOYSA-N 0 0 192.243 1.807 50 0 ADAARN Cc1cc(C)n(C)c1C=O 37624337 343172341 /nfs/dbraw/zinc/17/23/41/343172341.db2.gz ZLHCGLGZSOFCTN-UHFFFAOYSA-N 0 0 137.182 1.454 50 0 ADAARN CCc1ccc(C=O)[nH]1 37624295 343172410 /nfs/dbraw/zinc/17/24/10/343172410.db2.gz DGWZGZSZVXVVPK-UHFFFAOYSA-N 0 0 123.155 1.390 50 0 in-vitro ADAARN CC[C@H](O)Cc1ccc2c(c1)OCO2 37628024 343172771 /nfs/dbraw/zinc/17/27/71/343172771.db2.gz IOPGAULGWGHDFQ-VIFPVBQESA-N 0 0 194.230 1.729 50 0 ADAARN CC[C@@H](O)Cc1ccc2c(c1)OCO2 37628026 343173038 /nfs/dbraw/zinc/17/30/38/343173038.db2.gz IOPGAULGWGHDFQ-SECBINFHSA-N 0 0 194.230 1.729 50 0 ADAARN CN(C)c1cc(N)cc(F)c1 37666566 343173465 /nfs/dbraw/zinc/17/34/65/343173465.db2.gz CEURVWXKIDUHRD-UHFFFAOYSA-N 0 0 154.188 1.474 50 0 ADAARN Cc1nc2ccccc2n1C[C@@H](C)O 37694363 343175648 /nfs/dbraw/zinc/17/56/48/343175648.db2.gz INWCXCQWTQSOQE-MRVPVSSYSA-N 0 0 190.246 1.726 50 0 ADAARN Cc1nc2ccccc2n1C[C@H](C)O 37694364 343175769 /nfs/dbraw/zinc/17/57/69/343175769.db2.gz INWCXCQWTQSOQE-QMMMGPOBSA-N 0 0 190.246 1.726 50 0 ADAARN CCCC[C@H](N)C(=O)OC(C)(C)C 37729933 343176680 /nfs/dbraw/zinc/17/66/80/343176680.db2.gz CZROWHOGJRLBIE-QMMMGPOBSA-N 0 0 187.283 1.846 50 0 in-vitro ADAARN CCCC[C@@H](N)C(=O)OC(C)(C)C 37729934 343176687 /nfs/dbraw/zinc/17/66/87/343176687.db2.gz CZROWHOGJRLBIE-MRVPVSSYSA-N 0 0 187.283 1.846 50 0 in-vitro ADAARN Cc1cc(C(N)=S)ccc1N 37733644 343177015 /nfs/dbraw/zinc/17/70/15/343177015.db2.gz KGTPVFAYPUSPCJ-UHFFFAOYSA-N 0 0 166.249 1.211 50 0 ADAARN C[C@H](N)c1nc(C2CCCC2)no1 37756548 343177990 /nfs/dbraw/zinc/17/79/90/343177990.db2.gz VGIMDPSRUOEZRT-LURJTMIESA-N 0 0 181.239 1.747 50 0 in-vitro ADAARN C[C@H](CO)Nc1nc2ccccc2[nH]1 37756948 343178026 /nfs/dbraw/zinc/17/80/26/343178026.db2.gz NWPXPADGNDEEJL-SSDOTTSWSA-N 0 0 191.234 1.356 50 0 in-vitro ADAARN CCC(=N)OC 37927962 343182021 /nfs/dbraw/zinc/18/20/21/343182021.db2.gz PNVXTVKZTGTFIL-UHFFFAOYSA-N 0 0 87.122 1.020 50 0 ADAARN CC[C@@](C)(NCC1CC1)C(=O)OC 37967595 343182485 /nfs/dbraw/zinc/18/24/85/343182485.db2.gz BCNQQQBRYGYLEH-SNVBAGLBSA-N 0 0 185.267 1.328 50 0 ADAARN CC[C@](C)(NCC1CC1)C(=O)OC 37967594 343182540 /nfs/dbraw/zinc/18/25/40/343182540.db2.gz BCNQQQBRYGYLEH-JTQLQIEISA-N 0 0 185.267 1.328 50 0 ADAARN Cc1nc(C(C)C)[nH]c(=O)c1C 37947658 343182659 /nfs/dbraw/zinc/18/26/59/343182659.db2.gz UJBJMYWRZRUBOR-UHFFFAOYSA-N 0 0 166.224 1.510 50 0 ADAARN CCCCC(=O)NCc1c[nH]nc1C 37990294 343183008 /nfs/dbraw/zinc/18/30/08/343183008.db2.gz PDHINWANMYJAKC-UHFFFAOYSA-N 0 0 195.266 1.525 50 0 ADAARN Cc1cc(C)cc(CS(N)(=O)=O)c1 38076926 343183882 /nfs/dbraw/zinc/18/38/82/343183882.db2.gz LXZAHTSJMDUARB-UHFFFAOYSA-N 0 0 199.275 1.092 50 0 in-vitro ADAARN Cc1c(N)cccc1CS(C)(=O)=O 38063843 343184133 /nfs/dbraw/zinc/18/41/33/343184133.db2.gz KSHLKOHBHZGYRV-UHFFFAOYSA-N 0 0 199.275 1.122 50 0 in-vitro ADAARN CC[C@H](CO)Nc1ccccc1 38112881 343184740 /nfs/dbraw/zinc/18/47/40/343184740.db2.gz FGMZLSIURNPYDT-SECBINFHSA-N 0 0 165.236 1.869 50 0 in-vitro ADAARN CC[C@@H](CO)Nc1ccccc1 38112880 343184973 /nfs/dbraw/zinc/18/49/73/343184973.db2.gz FGMZLSIURNPYDT-VIFPVBQESA-N 0 0 165.236 1.869 50 0 in-vitro ADAARN Cc1ccncc1[C@H](C)O 38220174 343185453 /nfs/dbraw/zinc/18/54/53/343185453.db2.gz JPXXWXQJFKRYQX-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN Cc1ccccn1 38192546 343185641 /nfs/dbraw/zinc/18/56/41/343185641.db2.gz BSKHPKMHTQYZBB-UHFFFAOYSA-N 0 0 93.129 1.390 50 0 investigational,metabolite ADAARN CC(C)c1nc(N)nc(Cl)n1 38265884 343186254 /nfs/dbraw/zinc/18/62/54/343186254.db2.gz GKQHKHCDLXKVTK-UHFFFAOYSA-N 0 0 172.619 1.231 50 0 ADAARN Cc1cc(C)c2c(n1)NCCC2=O 38338604 343187261 /nfs/dbraw/zinc/18/72/61/343187261.db2.gz XIVNXTBHSVOLAY-UHFFFAOYSA-N 0 0 176.219 1.697 50 0 ADAARN Cc1n[nH]c2ccc(O)cc12 38339243 343187237 /nfs/dbraw/zinc/18/72/37/343187237.db2.gz KFJXASDLOGNCHS-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 ADAARN CC(C)c1c[nH]cn1 38338287 343187255 /nfs/dbraw/zinc/18/72/55/343187255.db2.gz HINMGNHBDCADKG-UHFFFAOYSA-N 0 0 110.160 1.533 50 0 in-vitro ADAARN Cc1c[nH]c(=O)n1-c1cccc(N)c1 38343235 343187309 /nfs/dbraw/zinc/18/73/09/343187309.db2.gz DERVFPBOJWYPKI-UHFFFAOYSA-N 0 0 189.218 1.056 50 0 in-vitro ADAARN CN1CCc2ncsc2C1 38342571 343187327 /nfs/dbraw/zinc/18/73/27/343187327.db2.gz JSYKQYFGEPJWQB-UHFFFAOYSA-N 0 0 154.238 1.131 50 0 ADAARN Cc1nc(C)c([C@H](C)O)s1 38342482 343187364 /nfs/dbraw/zinc/18/73/64/343187364.db2.gz FXZYEZVDLZPOPH-YFKPBYRVSA-N 0 0 157.238 1.813 50 0 in-vitro ADAARN CC1(C)CC2(CCC1=O)OCCO2 38325086 343187386 /nfs/dbraw/zinc/18/73/86/343187386.db2.gz DZIBLEREBJNQIF-UHFFFAOYSA-N 0 0 184.235 1.509 50 0 ADAARN Cc1c[nH]c(=O)n1-c1ccccc1N 38343240 343187427 /nfs/dbraw/zinc/18/74/27/343187427.db2.gz PLZHCOZTVRZCAY-UHFFFAOYSA-N 0 0 189.218 1.056 50 0 in-vitro ADAARN Cc1nc(C)c([C@@H](C)O)s1 38342481 343187435 /nfs/dbraw/zinc/18/74/35/343187435.db2.gz FXZYEZVDLZPOPH-RXMQYKEDSA-N 0 0 157.238 1.813 50 0 in-vitro ADAARN CCc1nc(CC(N)=S)cs1 38343259 343187467 /nfs/dbraw/zinc/18/74/67/343187467.db2.gz UGOORFNAOQLLOS-UHFFFAOYSA-N 0 0 186.305 1.534 50 0 ADAARN Cc1c[nH]c(=O)n1-c1ccccc1F 38342110 343187481 /nfs/dbraw/zinc/18/74/81/343187481.db2.gz AUHPKZDPCBTYSQ-UHFFFAOYSA-N 0 0 192.193 1.613 50 0 in-vitro ADAARN C[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O 38338814 343187492 /nfs/dbraw/zinc/18/74/92/343187492.db2.gz CHYWVAGOJXWXIK-NKWVEPMBSA-N 0 0 189.255 1.280 50 0 in-vitro ADAARN Cc1nccnc1Br 38339245 343187496 /nfs/dbraw/zinc/18/74/96/343187496.db2.gz NDBBGCAETKIKIC-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN CC(=O)Nc1cccc(C(C)=O)n1 38416152 343188114 /nfs/dbraw/zinc/18/81/14/343188114.db2.gz OYZHEPNSCHRIPQ-UHFFFAOYSA-N 0 0 178.191 1.243 50 0 ADAARN CCc1ccc(C=O)c(O)c1 38409857 343188256 /nfs/dbraw/zinc/18/82/56/343188256.db2.gz GHKLSRUKZUYUAD-UHFFFAOYSA-N 0 0 150.177 1.767 50 0 ADAARN Cc1ccn2c(=O)cc(Cl)nc2c1 38478273 343188588 /nfs/dbraw/zinc/18/85/88/343188588.db2.gz YNCQZXXQUBDAPR-UHFFFAOYSA-N 0 0 194.621 1.656 50 0 ADAARN CC1(C)CCc2sc(N)nc21 38478427 343188687 /nfs/dbraw/zinc/18/86/87/343188687.db2.gz MARLCVHEFBWNER-UHFFFAOYSA-N 0 0 168.265 1.949 50 0 in-vitro ADAARN Cc1cc2cccnc2c(N)n1 38478020 343188731 /nfs/dbraw/zinc/18/87/31/343188731.db2.gz YNNFXPYZPXATOD-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1F 38529633 343188896 /nfs/dbraw/zinc/18/88/96/343188896.db2.gz MUTNDIMQYVVGMX-VIFPVBQESA-N 0 0 197.209 1.089 50 0 ADAARN Cc1ccc2c[nH]c(=O)cc2c1 38537230 343188910 /nfs/dbraw/zinc/18/89/10/343188910.db2.gz PHCMNLKEJZUTIQ-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN Cc1cc(=O)[nH]cc1Cl 38537877 343188997 /nfs/dbraw/zinc/18/89/97/343188997.db2.gz BSUJQJXODPSJTC-UHFFFAOYSA-N 0 0 143.573 1.337 50 0 in-vitro ADAARN CNC(=O)/C=C/c1ccc(N)cc1 38534326 343189024 /nfs/dbraw/zinc/18/90/24/343189024.db2.gz TZMLKEOEFBYKPK-QPJJXVBHSA-N 0 0 176.219 1.028 50 0 ADAARN Cc1cccc(C2N=NC(=O)O2)c1 38538361 343189041 /nfs/dbraw/zinc/18/90/41/343189041.db2.gz XMCUHRQSGWGCCI-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 ADAARN Cc1ccc(C2N=NC(=O)O2)cc1 38538371 343189094 /nfs/dbraw/zinc/18/90/94/343189094.db2.gz DYYZGRGLBXGSSQ-UHFFFAOYSA-N 0 0 176.175 1.751 50 0 in-vitro ADAARN Cc1cn2nc(Cl)ccc2n1 38540585 343189210 /nfs/dbraw/zinc/18/92/10/343189210.db2.gz GWHLOBFYCUGPGE-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN Cc1nc(N)cnc1Br 38540612 343189229 /nfs/dbraw/zinc/18/92/29/343189229.db2.gz YNMLUNRXLAUIDA-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN CCC(=O)CNC(=O)OC(C)(C)C 38580659 343189236 /nfs/dbraw/zinc/18/92/36/343189236.db2.gz ZXEPSVDICKINTE-UHFFFAOYSA-N 0 0 187.239 1.490 50 0 ADAARN Cc1nc2c(s1)CNC2 38540392 343189257 /nfs/dbraw/zinc/18/92/57/343189257.db2.gz DQNDJDKFUJDVQW-UHFFFAOYSA-N 0 0 140.211 1.055 50 0 in-vitro ADAARN CC1(C)CC(CO)C1 38540889 343189384 /nfs/dbraw/zinc/18/93/84/343189384.db2.gz XEELTMBMTSMJSR-UHFFFAOYSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN Cc1cnc(Cl)cc1N 38540555 343189499 /nfs/dbraw/zinc/18/94/99/343189499.db2.gz CJGKOPNIXJWHKF-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1nc(Br)cnc1N 38540593 343189534 /nfs/dbraw/zinc/18/95/34/343189534.db2.gz VZZCBPAGRWGQDG-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN CCc1cncc(O)c1 38759226 343190170 /nfs/dbraw/zinc/19/01/70/343190170.db2.gz QUYYSDUKPFIMLO-UHFFFAOYSA-N 0 0 123.155 1.350 50 0 ADAARN COC(=O)CCCc1ccccc1O 38846423 343190927 /nfs/dbraw/zinc/19/09/27/343190927.db2.gz UUMPJJUSWJCWJU-UHFFFAOYSA-N 0 0 194.230 1.888 50 0 in-vitro ADAARN Cc1nnsc1C(=O)OC(C)C 38843658 343191111 /nfs/dbraw/zinc/19/11/11/343191111.db2.gz VBKXEOMXDFFTMW-UHFFFAOYSA-N 0 0 186.236 1.412 50 0 ADAARN Cc1ncoc1C1N=NC(=S)N1C 38812079 343191184 /nfs/dbraw/zinc/19/11/84/343191184.db2.gz NQITUZDGXBAHQQ-UHFFFAOYSA-N 0 0 196.235 1.067 50 0 ADAARN Cc1c[nH]c(C(C)C)n1 38886271 343191909 /nfs/dbraw/zinc/19/19/09/343191909.db2.gz VGUCJSBVDMSYSU-UHFFFAOYSA-N 0 0 124.187 1.842 50 0 in-vitro ADAARN CCc1cnco1 38889864 343191945 /nfs/dbraw/zinc/19/19/45/343191945.db2.gz YEPOTVONGBQFTP-UHFFFAOYSA-N 0 0 97.117 1.237 50 0 ADAARN Cc1nn[nH]c1-c1ccccc1 38892789 343191998 /nfs/dbraw/zinc/19/19/98/343191998.db2.gz BOGNPBISACKTBA-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN Cc1ccc2c(n1)NCCC2=O 38888146 343192025 /nfs/dbraw/zinc/19/20/25/343192025.db2.gz JRMULBRHYILQJJ-UHFFFAOYSA-N 0 0 162.192 1.388 50 0 in-vitro ADAARN CCc1cc(C)[nH]n1 38891098 343192061 /nfs/dbraw/zinc/19/20/61/343192061.db2.gz ZXYASTYREUECCW-UHFFFAOYSA-N 0 0 110.160 1.281 50 0 ADAARN Cc1nncn1-c1ccccc1 38890692 343192068 /nfs/dbraw/zinc/19/20/68/343192068.db2.gz WTXYXLMSIWWFAO-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 ADAARN Cc1nc2ccc(Cl)nn2n1 38889107 343192070 /nfs/dbraw/zinc/19/20/70/343192070.db2.gz SPPCXCJWUYLSNX-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 in-vitro ADAARN CC(C)c1nnco1 38948535 343192288 /nfs/dbraw/zinc/19/22/88/343192288.db2.gz IYKCETRGBFKTRU-UHFFFAOYSA-N 0 0 112.132 1.193 50 0 in-vitro ADAARN C[C@H]([NH3+])c1ccccc1C(=O)[O-] 38916114 343192332 /nfs/dbraw/zinc/19/23/32/343192332.db2.gz KYZTUNCFUQURFU-LURJTMIESA-N 0 0 165.192 1.405 50 0 in-vitro ADAARN Cc1cc(O)cnc1C 38915836 343192341 /nfs/dbraw/zinc/19/23/41/343192341.db2.gz SDTRFFUZXBNJBE-UHFFFAOYSA-N 0 0 123.155 1.404 50 0 ADAARN Cc1cc(C)c(C)[n+]([O-])c1 38948665 343192413 /nfs/dbraw/zinc/19/24/13/343192413.db2.gz YSBDSWBSEXCSSE-UHFFFAOYSA-N 0 0 137.182 1.245 50 0 in-vitro ADAARN CC1(C)NC(=O)c2ccccc21 38973104 343192581 /nfs/dbraw/zinc/19/25/81/343192581.db2.gz FPFPRYFTNAYPPR-UHFFFAOYSA-N 0 0 161.204 1.665 50 0 in-vitro ADAARN C[C@H]([NH3+])CCC[C@H](C)C(=O)[O-] 39039234 343193186 /nfs/dbraw/zinc/19/31/86/343193186.db2.gz ATSLSWOIVSIEJW-BQBZGAKWSA-N 0 0 159.229 1.225 50 0 in-vitro ADAARN C[C@H]1NC(=O)c2ccccc21 39038174 343193208 /nfs/dbraw/zinc/19/32/08/343193208.db2.gz VNPWIDIVQOFLQS-ZCFIWIBFSA-N 0 0 147.177 1.491 50 0 in-vitro ADAARN O=Cc1c(Cl)ccc2c1OCO2 39038896 343193254 /nfs/dbraw/zinc/19/32/54/343193254.db2.gz ROFXYEJXCPDMJT-UHFFFAOYSA-N 0 0 184.578 1.881 50 0 ADAARN Cc1ccc2nc(N)oc2c1 39048285 343193276 /nfs/dbraw/zinc/19/32/76/343193276.db2.gz HIZUIPJBTXPNHO-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN Cc1cccn2c(C=O)cnc12 39038320 343193372 /nfs/dbraw/zinc/19/33/72/343193372.db2.gz GTAVWEGVUJEFQI-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN CC1CCC2(CC1)CNC(=O)C2 39038434 343193428 /nfs/dbraw/zinc/19/34/28/343193428.db2.gz MTJORIHKWFSACL-UHFFFAOYSA-N 0 0 167.252 1.703 50 0 ADAARN Cc1cnc(C=O)c(C)c1 39050078 343193566 /nfs/dbraw/zinc/19/35/66/343193566.db2.gz BYDYILQCRDXHLB-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 in-vitro ADAARN CCC(=O)c1cccc(C)n1 39051188 343193747 /nfs/dbraw/zinc/19/37/47/343193747.db2.gz NPTHNNQFYCAGKP-UHFFFAOYSA-N 0 0 149.193 1.983 50 0 ADAARN Cc1cc(=O)c(C)c(C)[nH]1 39051017 343193796 /nfs/dbraw/zinc/19/37/96/343193796.db2.gz NDJWLSITSJBUKQ-UHFFFAOYSA-N 0 0 137.182 1.300 50 0 in-vitro ADAARN Cc1ccc(N)nc1Cl 39050372 343193803 /nfs/dbraw/zinc/19/38/03/343193803.db2.gz KPZRCZMNXPBHEH-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CC(C)c1ncccc1O 39051026 343193805 /nfs/dbraw/zinc/19/38/05/343193805.db2.gz STGIQUWUMVGKFA-UHFFFAOYSA-N 0 0 137.182 1.911 50 0 in-vitro ADAARN Cc1ccc(C[NH3+])nc1C 39050213 343193818 /nfs/dbraw/zinc/19/38/18/343193818.db2.gz HITBXYYBJWZHOF-UHFFFAOYSA-N 0 0 136.198 1.157 50 0 in-vitro ADAARN Cc1ncnc(Cl)c1N 39052784 343193947 /nfs/dbraw/zinc/19/39/47/343193947.db2.gz VPTJKMDVCFDSIL-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 ADAARN Cc1nc(C)c(C=O)c(C)n1 39052737 343193955 /nfs/dbraw/zinc/19/39/55/343193955.db2.gz WQZSTMJTSRAEOL-UHFFFAOYSA-N 0 0 150.181 1.214 50 0 ADAARN CCc1ccncc1F 39051539 343194061 /nfs/dbraw/zinc/19/40/61/343194061.db2.gz XYQUZSHKFDJKBF-UHFFFAOYSA-N 0 0 125.146 1.783 50 0 ADAARN Cc1nn(C)c2ncccc12 39051807 343194081 /nfs/dbraw/zinc/19/40/81/343194081.db2.gz CHVFFSTYBJPSAM-UHFFFAOYSA-N 0 0 147.181 1.277 50 0 ADAARN Cc1cc2ncncc2[nH]1 39052708 343194176 /nfs/dbraw/zinc/19/41/76/343194176.db2.gz VGPUMURDABAISZ-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 ADAARN CCc1ncccn1 39053067 343194272 /nfs/dbraw/zinc/19/42/72/343194272.db2.gz RILVNLMOTMFTMQ-UHFFFAOYSA-N 0 0 108.144 1.039 50 0 in-vitro ADAARN Cc1c(F)ncnc1F 39053533 343194398 /nfs/dbraw/zinc/19/43/98/343194398.db2.gz FJIZSGSZCDMMMY-UHFFFAOYSA-N 0 0 130.097 1.063 50 0 in-vitro ADAARN Cc1ncc(N)c(Cl)n1 39053493 343194431 /nfs/dbraw/zinc/19/44/31/343194431.db2.gz OJDZCCVMFJMXDO-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN CC(C)c1cncnc1N 39053712 343194450 /nfs/dbraw/zinc/19/44/50/343194450.db2.gz ZEMXZZXNCQCJML-UHFFFAOYSA-N 0 0 137.186 1.182 50 0 ADAARN Cc1nc(N)ncc1Cl 39053256 343194498 /nfs/dbraw/zinc/19/44/98/343194498.db2.gz LCQUAQMCNBQPIE-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1ncnc(Cl)c1C 39052972 343194552 /nfs/dbraw/zinc/19/45/52/343194552.db2.gz MJRSZADMKJVGQV-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN Cc1cc2cncnc2[nH]1 39053391 343194555 /nfs/dbraw/zinc/19/45/55/343194555.db2.gz ZOUHLNBTOVPCKV-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1ncnc(N)c1Cl 39053643 343194563 /nfs/dbraw/zinc/19/45/63/343194563.db2.gz LTRUFLKTFQXHEC-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 ADAARN CCc1cccc(NC)n1 39054458 343194775 /nfs/dbraw/zinc/19/47/75/343194775.db2.gz KDFNZGJPRXHVKR-UHFFFAOYSA-N 0 0 136.198 1.686 50 0 ADAARN CCc1cc(O)ccc1C=O 39059187 343195143 /nfs/dbraw/zinc/19/51/43/343195143.db2.gz NHONMDAFARLXAU-UHFFFAOYSA-N 0 0 150.177 1.767 50 0 in-vitro ADAARN Cc1c(F)ccc(C=O)c1O 39059501 343195147 /nfs/dbraw/zinc/19/51/47/343195147.db2.gz RUHKVADIBDETCH-UHFFFAOYSA-N 0 0 154.140 1.652 50 0 ADAARN Cc1nc2ccncc2cc1O 39060407 343195194 /nfs/dbraw/zinc/19/51/94/343195194.db2.gz DLQVIMHRWJJKGU-UHFFFAOYSA-N 0 0 160.176 1.644 50 0 in-vitro ADAARN Cc1cc(N)cc(C)c1C=O 39061918 343195421 /nfs/dbraw/zinc/19/54/21/343195421.db2.gz RYOVQGPPVBEYFV-UHFFFAOYSA-N 0 0 149.193 1.698 50 0 in-vitro ADAARN CNC(=O)c1c(C)cccc1C 39063468 343195446 /nfs/dbraw/zinc/19/54/46/343195446.db2.gz FAYHWCAUCMCVPJ-UHFFFAOYSA-N 0 0 163.220 1.663 50 0 ADAARN CC1=C[C@](C)(C(N)=O)CC1 39063787 343195476 /nfs/dbraw/zinc/19/54/76/343195476.db2.gz JDUDTFDYQYMFCR-MRVPVSSYSA-N 0 0 139.198 1.218 50 0 ADAARN CCc1ccc(C(=O)NC)cc1 39063509 343195605 /nfs/dbraw/zinc/19/56/05/343195605.db2.gz QDDXVDKSCWSDHK-UHFFFAOYSA-N 0 0 163.220 1.609 50 0 ADAARN CCc1ccsc1C(N)=O 39064979 343195857 /nfs/dbraw/zinc/19/58/57/343195857.db2.gz SKNSXXSGTWIJSL-UHFFFAOYSA-N 0 0 155.222 1.409 50 0 in-vitro ADAARN Cc1nc(C)c(C=O)o1 39074003 343196257 /nfs/dbraw/zinc/19/62/57/343196257.db2.gz OPTYBWVHZBYRGJ-UHFFFAOYSA-N 0 0 125.127 1.104 50 0 in-vitro ADAARN CCc1noc(C)c1C(C)=O 39069979 343196259 /nfs/dbraw/zinc/19/62/59/343196259.db2.gz BKFQPAPZRAPACK-UHFFFAOYSA-N 0 0 153.181 1.748 50 0 in-vitro ADAARN Cc1ncc2sccn12 39078433 343196510 /nfs/dbraw/zinc/19/65/10/343196510.db2.gz FXIWYNFUTCBBHS-UHFFFAOYSA-N 0 0 138.195 1.704 50 0 ADAARN CC(C)n1cnc(C=O)c1 39078410 343196577 /nfs/dbraw/zinc/19/65/77/343196577.db2.gz NBQKHMVLXOBENG-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 ADAARN Cc1c(CO)nc2ccccn12 39081642 343197023 /nfs/dbraw/zinc/19/70/23/343197023.db2.gz ZXHDTKSEXKBTTI-UHFFFAOYSA-N 0 0 162.192 1.135 50 0 in-vitro ADAARN Cc1nc2n(c1C)CCCC2=O 39082015 343197028 /nfs/dbraw/zinc/19/70/28/343197028.db2.gz DMTADULPJIAIEO-UHFFFAOYSA-N 0 0 164.208 1.476 50 0 ADAARN Cc1c(F)cccc1NC=O 39088553 343197668 /nfs/dbraw/zinc/19/76/68/343197668.db2.gz LIAWHEJIUJDVPK-UHFFFAOYSA-N 0 0 153.156 1.702 50 0 in-vitro ADAARN Cc1cccc(OCCCO)n1 39089633 343197717 /nfs/dbraw/zinc/19/77/17/343197717.db2.gz RFEVJSKOJXQXCH-UHFFFAOYSA-N 0 0 167.208 1.151 50 0 ADAARN Cc1cc(F)c(CO)cc1F 39088762 343197777 /nfs/dbraw/zinc/19/77/77/343197777.db2.gz OAFXZKIFYIAVLA-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 in-vitro ADAARN CC(C)Oc1cc(CO)ccn1 39089589 343197799 /nfs/dbraw/zinc/19/77/99/343197799.db2.gz HYBALJMVPJTQQE-UHFFFAOYSA-N 0 0 167.208 1.361 50 0 in-vitro ADAARN C[C@H](O)c1cc(N)ccc1F 39088642 343197821 /nfs/dbraw/zinc/19/78/21/343197821.db2.gz GGLVPXOCSQMWKL-YFKPBYRVSA-N 0 0 155.172 1.461 50 0 in-vitro ADAARN Cc1cc(C)c(CO)c(F)c1 39088581 343197829 /nfs/dbraw/zinc/19/78/29/343197829.db2.gz NFEMQPHLTXHHBH-UHFFFAOYSA-N 0 0 154.184 1.935 50 0 in-vitro ADAARN C[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C 39091075 343198213 /nfs/dbraw/zinc/19/82/13/343198213.db2.gz CHYWVAGOJXWXIK-RQJHMYQMSA-N 0 0 189.255 1.280 50 0 in-vitro ADAARN Cc1cc([C@@H]2CCCC[NH2+]2)on1 39113241 343199641 /nfs/dbraw/zinc/19/96/41/343199641.db2.gz LYDIAGHQGYPMSY-QMMMGPOBSA-N 0 0 166.224 1.798 50 0 ADAARN Cc1cc([C@H]2CCCC[NH2+]2)on1 39113242 343199694 /nfs/dbraw/zinc/19/96/94/343199694.db2.gz LYDIAGHQGYPMSY-MRVPVSSYSA-N 0 0 166.224 1.798 50 0 ADAARN Cc1cc(F)cc(F)n1 39116731 343201640 /nfs/dbraw/zinc/20/16/40/343201640.db2.gz ZFQQJBUDQPEFRW-UHFFFAOYSA-N 0 0 129.109 1.668 50 0 ADAARN Cc1cncc(F)c1N 39116678 343201983 /nfs/dbraw/zinc/20/19/83/343201983.db2.gz OUGVZDCOIWTZBH-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 ADAARN Cc1cc(Br)ncn1 39121228 343202212 /nfs/dbraw/zinc/20/22/12/343202212.db2.gz GBPCCNWUSHSRTM-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN CCc1ncc(Br)cn1 39121219 343202287 /nfs/dbraw/zinc/20/22/87/343202287.db2.gz SQOJDBHJUUGQJP-UHFFFAOYSA-N 0 0 187.040 1.802 50 0 in-vitro ADAARN Cc1cc(N)c(O)cc1F 39118733 343202320 /nfs/dbraw/zinc/20/23/20/343202320.db2.gz CKYBYAPXZDFLNQ-UHFFFAOYSA-N 0 0 141.145 1.422 50 0 ADAARN CCc1nn(C)c(CC)c1N 39133993 343203337 /nfs/dbraw/zinc/20/33/37/343203337.db2.gz LOZHNJQWDDUJNS-UHFFFAOYSA-N 0 0 153.229 1.127 50 0 ADAARN CC(C)Cc1cnc(N)s1 39134678 343203793 /nfs/dbraw/zinc/20/37/93/343203793.db2.gz HJPHDUJIOVUDFE-UHFFFAOYSA-N 0 0 156.254 1.924 50 0 in-vitro ADAARN Cc1ncc(N)s1 39134983 343203972 /nfs/dbraw/zinc/20/39/72/343203972.db2.gz IDSUZAVUCMIBBS-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 in-vitro ADAARN CN(C)c1ccc2c[nH]nc2n1 39147600 343204726 /nfs/dbraw/zinc/20/47/26/343204726.db2.gz VVIUJUSHDAQSRA-UHFFFAOYSA-N 0 0 162.196 1.024 50 0 in-vitro ADAARN CC(C)C1N=NC(=O)S1 39140540 343204901 /nfs/dbraw/zinc/20/49/01/343204901.db2.gz BHDJAZDRPCNHLO-UHFFFAOYSA-N 0 0 144.199 1.367 50 0 in-vitro ADAARN CCC(=O)c1ccn(C)n1 39184582 343205008 /nfs/dbraw/zinc/20/50/08/343205008.db2.gz OCRCEMLREJTVAC-UHFFFAOYSA-N 0 0 138.170 1.013 50 0 in-vitro ADAARN COCOc1ccc2c(c1)OCO2 39168595 343205069 /nfs/dbraw/zinc/20/50/69/343205069.db2.gz GPABMZXQPPGMAV-UHFFFAOYSA-N 0 0 182.175 1.398 50 0 in-vitro ADAARN Cc1csc2ncnn12 39184590 343205075 /nfs/dbraw/zinc/20/50/75/343205075.db2.gz CJGIYFDORXWWMT-UHFFFAOYSA-N 0 0 139.183 1.099 50 0 ADAARN Cc1ccc(OC[C@H](C)O)cc1 39184832 343205109 /nfs/dbraw/zinc/20/51/09/343205109.db2.gz VTOVIJQMFYQNSX-VIFPVBQESA-N 0 0 166.220 1.755 50 0 ADAARN Cc1c(N)ccc2c1OCCO2 39184813 343205179 /nfs/dbraw/zinc/20/51/79/343205179.db2.gz IPMFOFCGVPPCOD-UHFFFAOYSA-N 0 0 165.192 1.348 50 0 ADAARN CCc1nc(Cl)nc(NC)n1 39189152 343205406 /nfs/dbraw/zinc/20/54/06/343205406.db2.gz MOVNKVGHCJOYGB-UHFFFAOYSA-N 0 0 172.619 1.129 50 0 in-vitro ADAARN Cc1cn2nc(Cl)cc(C)c2n1 39190389 343205412 /nfs/dbraw/zinc/20/54/12/343205412.db2.gz IMIMAKIVWDNARJ-UHFFFAOYSA-N 0 0 181.626 2.000 50 0 ADAARN CC1=CC(=O)OC1(C)C 39193175 343205448 /nfs/dbraw/zinc/20/54/48/343205448.db2.gz ULWRKJUYKWNTOW-UHFFFAOYSA-N 0 0 126.155 1.268 50 0 ADAARN CNC(=O)[C@@H](C)c1ccccc1 39190291 343205462 /nfs/dbraw/zinc/20/54/62/343205462.db2.gz HUZZYIJZZCBOOF-QMMMGPOBSA-N 0 0 163.220 1.536 50 0 ADAARN Cc1nc2ccncc2n1C 39189341 343205529 /nfs/dbraw/zinc/20/55/29/343205529.db2.gz OWKNQTHLYPTZLP-UHFFFAOYSA-N 0 0 147.181 1.277 50 0 ADAARN CCCNC(=O)Cc1cccc(O)c1 39185488 343205479 /nfs/dbraw/zinc/20/54/79/343205479.db2.gz IFXPBIRDMMURAU-UHFFFAOYSA-N 0 0 193.246 1.461 50 0 ADAARN CNC(=O)[C@H](C)c1ccccc1 39190293 343205507 /nfs/dbraw/zinc/20/55/07/343205507.db2.gz HUZZYIJZZCBOOF-MRVPVSSYSA-N 0 0 163.220 1.536 50 0 ADAARN CCn1c2c(ccc1=O)C(=O)CCC2 39188401 343205591 /nfs/dbraw/zinc/20/55/91/343205591.db2.gz AFSLQHHWVHIONT-UHFFFAOYSA-N 0 0 191.230 1.387 50 0 ADAARN C[C@H]1CC(C)(C)C(=O)O1 39188909 343205595 /nfs/dbraw/zinc/20/55/95/343205595.db2.gz IOPSPFFDVITWCJ-YFKPBYRVSA-N 0 0 128.171 1.348 50 0 ADAARN Cc1cc2nccn2nc1Cl 39190385 343205625 /nfs/dbraw/zinc/20/56/25/343205625.db2.gz VFPVLQQNCLDGTI-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN COCc1ccccc1C=O 39189991 343205632 /nfs/dbraw/zinc/20/56/32/343205632.db2.gz GPWBSZYCZARIHN-UHFFFAOYSA-N 0 0 150.177 1.646 50 0 ADAARN COC(=O)[C@H](C)C1CCCC1 39203341 343205775 /nfs/dbraw/zinc/20/57/75/343205775.db2.gz ZOBJJLMWIAHNIX-SSDOTTSWSA-N 0 0 156.225 1.986 50 0 ADAARN CCn1c(=O)sc2cc(N)ccc21 39201390 343205807 /nfs/dbraw/zinc/20/58/07/343205807.db2.gz NZXJETHXSNAQGR-UHFFFAOYSA-N 0 0 194.259 1.665 50 0 ADAARN Cc1cc(O)cc(C=O)c1 39203106 343205891 /nfs/dbraw/zinc/20/58/91/343205891.db2.gz BTLHCFVCIGAAPF-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 ADAARN COC(=O)[C@@H](C)C1CCCC1 39203340 343205900 /nfs/dbraw/zinc/20/59/00/343205900.db2.gz ZOBJJLMWIAHNIX-ZETCQYMHSA-N 0 0 156.225 1.986 50 0 ADAARN CC12CCC(CC1)OC2=O 39201514 343205906 /nfs/dbraw/zinc/20/59/06/343205906.db2.gz WDYOKRWXRZXKRS-UHFFFAOYSA-N 0 0 140.182 1.492 50 0 ADAARN O=C1CCCc2ncccc2N1 39201037 343205976 /nfs/dbraw/zinc/20/59/76/343205976.db2.gz FNDNCBMOHMAWRH-UHFFFAOYSA-N 0 0 162.192 1.356 50 0 ADAARN Cc1cc(Cl)nnc1N 39212995 343206424 /nfs/dbraw/zinc/20/64/24/343206424.db2.gz HSAHCMOZFNSMLH-UHFFFAOYSA-N 0 0 143.577 1.021 50 0 in-vitro ADAARN Cc1nc2cc(C=O)ccc2[nH]1 39211023 343206479 /nfs/dbraw/zinc/20/64/79/343206479.db2.gz OPTJNSJLEPIXOO-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN Cc1cc(N)ccc1CO 39216976 343206493 /nfs/dbraw/zinc/20/64/93/343206493.db2.gz DZLYWPKCBRSMIB-UHFFFAOYSA-N 0 0 137.182 1.070 50 0 ADAARN Cc1cnc2c(c1)CCC[C@H]2O 39213570 343206502 /nfs/dbraw/zinc/20/65/02/343206502.db2.gz IFBPXUKVACXFAS-SECBINFHSA-N 0 0 163.220 1.760 50 0 ADAARN Cc1cccc(OC[C@H](C)O)c1 39218471 343206603 /nfs/dbraw/zinc/20/66/03/343206603.db2.gz DKTVQFUMIUPSGI-VIFPVBQESA-N 0 0 166.220 1.755 50 0 in-vitro ADAARN C[C@H]1C(=O)NC[C@H]1c1ccccc1 39223087 343206647 /nfs/dbraw/zinc/20/66/47/343206647.db2.gz YRVIJUAJJQDMCG-PSASIEDQSA-N 0 0 175.231 1.536 50 0 in-vitro ADAARN Cc1ccc2c(c1)OCCO2 39220740 343206728 /nfs/dbraw/zinc/20/67/28/343206728.db2.gz AYTGARGOCPEHGL-UHFFFAOYSA-N 0 0 150.177 1.766 50 0 ADAARN Cc1cc(C)c(=O)n(C)c1 39233707 343206990 /nfs/dbraw/zinc/20/69/90/343206990.db2.gz ZJVMYIQHTGFZQB-UHFFFAOYSA-N 0 0 137.182 1.002 50 0 ADAARN CC1=CCC[C@H]1O 39235467 343207033 /nfs/dbraw/zinc/20/70/33/343207033.db2.gz TXPJSTNMZHBTRF-ZCFIWIBFSA-N 0 0 98.145 1.087 50 0 ADAARN CCc1n[nH]c(=O)n1-c1ccccc1 39225046 343207110 /nfs/dbraw/zinc/20/71/10/343207110.db2.gz DEPZXPVHVADAEY-UHFFFAOYSA-N 0 0 189.218 1.123 50 0 in-vitro ADAARN CC1(C)C=CCCC1=O 39234621 343207112 /nfs/dbraw/zinc/20/71/12/343207112.db2.gz MKGVRGQKPDSNPF-UHFFFAOYSA-N 0 0 124.183 1.932 50 0 ADAARN CNC(=O)c1cnc2ccccc2c1 39225887 343207117 /nfs/dbraw/zinc/20/71/17/343207117.db2.gz PEYHZNNTTOIDDW-UHFFFAOYSA-N 0 0 186.214 1.594 50 0 ADAARN CNC(=O)c1nccc2ccccc12 39225786 343207144 /nfs/dbraw/zinc/20/71/44/343207144.db2.gz FJDABYVERPHCOK-UHFFFAOYSA-N 0 0 186.214 1.594 50 0 ADAARN CC1OCC(C)(C)CO1 39240830 343207426 /nfs/dbraw/zinc/20/74/26/343207426.db2.gz WKHMCZHHXYIWCS-UHFFFAOYSA-N 0 0 130.187 1.405 50 0 in-vitro ADAARN Cc1ccc2c(c1)OCCN2 39239976 343207472 /nfs/dbraw/zinc/20/74/72/343207472.db2.gz HHFJHCXBGHXHLU-UHFFFAOYSA-N 0 0 149.193 1.799 50 0 in-vitro ADAARN Cc1cc[n+]([O-])c(Cl)c1 39236321 343207488 /nfs/dbraw/zinc/20/74/88/343207488.db2.gz CTRINZIZOOSLLD-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 ADAARN Cc1ccc2c(c1)C(=O)NC2 39237326 343207503 /nfs/dbraw/zinc/20/75/03/343207503.db2.gz HFFIGYBPDNKEMJ-UHFFFAOYSA-N 0 0 147.177 1.238 50 0 in-vitro ADAARN CCc1ccc(OC)cc1O 39242432 343207742 /nfs/dbraw/zinc/20/77/42/343207742.db2.gz HPURPVUTEGLILL-UHFFFAOYSA-N 0 0 152.193 1.963 50 0 in-vitro ADAARN CN(C#N)Cc1ccccc1 39242032 343207785 /nfs/dbraw/zinc/20/77/85/343207785.db2.gz WXUFJHLDRGSBEC-UHFFFAOYSA-N 0 0 146.193 1.599 50 0 in-vitro ADAARN C[C@H]1c2ccccc2C[C@H]1O 39241506 343207798 /nfs/dbraw/zinc/20/77/98/343207798.db2.gz FNQQSDCQOLMENF-OIBJUYFYSA-N 0 0 148.205 1.707 50 0 in-vitro ADAARN CC/C(C)=C\CCO 39244929 343207804 /nfs/dbraw/zinc/20/78/04/343207804.db2.gz OPKSUXHYTUKXGR-ALCCZGGFSA-N 0 0 114.188 1.725 50 0 ADAARN CCOC(=O)/C=C(\C)CC 39245618 343207855 /nfs/dbraw/zinc/20/78/55/343207855.db2.gz WDKJGPAUJRARSH-VOTSOKGWSA-N 0 0 142.198 1.906 50 0 ADAARN C[C@H]1CCC[C@@H]1CO 39243557 343207938 /nfs/dbraw/zinc/20/79/38/343207938.db2.gz YZDHUYYBHHBWMD-NKWVEPMBSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN CCc1n[nH]cc1Br 39247290 343208227 /nfs/dbraw/zinc/20/82/27/343208227.db2.gz QJIWUPJCGOTRMI-UHFFFAOYSA-N 0 0 175.029 1.735 50 0 in-vitro ADAARN CCOC(=O)c1c[nH]c(C)c1 39250375 343208310 /nfs/dbraw/zinc/20/83/10/343208310.db2.gz KCDURADJPCIWEU-UHFFFAOYSA-N 0 0 153.181 1.500 50 0 ADAARN Cc1ncc(Cl)nc1C 39252078 343208330 /nfs/dbraw/zinc/20/83/30/343208330.db2.gz MEWMQKSSLANHCR-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN Cc1cc[n+]([O-])cc1Cl 39253250 343208503 /nfs/dbraw/zinc/20/85/03/343208503.db2.gz LDVGRHWDJRETCG-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 ADAARN Cc1cccc2c1CC(=O)N2 39249488 343208542 /nfs/dbraw/zinc/20/85/42/343208542.db2.gz USRZZPHRQZGXFH-UHFFFAOYSA-N 0 0 147.177 1.490 50 0 in-vitro ADAARN O=C1CCN1c1cccc(O)c1 39258704 343208662 /nfs/dbraw/zinc/20/86/62/343208662.db2.gz FTXURDQRWXVEQB-UHFFFAOYSA-N 0 0 163.176 1.129 50 0 ADAARN Cc1cc(N)cc(Br)n1 39258451 343208712 /nfs/dbraw/zinc/20/87/12/343208712.db2.gz GKNGDJAGDPAQHO-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN COC(=O)C1CCC=CCC1 39256586 343208726 /nfs/dbraw/zinc/20/87/26/343208726.db2.gz WBTLVCMNVWUHDS-UHFFFAOYSA-N 0 0 154.209 1.906 50 0 ADAARN CC1(O)COc2ccccc2OC1 39257356 343208741 /nfs/dbraw/zinc/20/87/41/343208741.db2.gz HWYICNJWLYVBPJ-UHFFFAOYSA-N 0 0 180.203 1.209 50 0 in-vitro ADAARN Cc1c(N)ccnc1Cl 39258449 343208743 /nfs/dbraw/zinc/20/87/43/343208743.db2.gz OPIGCGMFJRAVJS-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CCCC[C@@H](NC(C)=O)C(C)=O 39258801 343208790 /nfs/dbraw/zinc/20/87/90/343208790.db2.gz CCAFDOQZXNRZPT-SECBINFHSA-N 0 0 171.240 1.270 50 0 ADAARN CC1C(=O)CC(C(C)C)CC1=O 39259818 343208979 /nfs/dbraw/zinc/20/89/79/343208979.db2.gz UUECWZONAVCCGA-UHFFFAOYSA-N 0 0 168.236 1.827 50 0 ADAARN Cc1nc(N)c2ccccc2n1 39268352 343209171 /nfs/dbraw/zinc/20/91/71/343209171.db2.gz TUFODHJZPSTPIT-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN COC(OC)c1ccoc1 39270994 343209325 /nfs/dbraw/zinc/20/93/25/343209325.db2.gz KUETZVIRNLYYLC-UHFFFAOYSA-N 0 0 142.154 1.571 50 0 ADAARN CC(C)[C@@H]1CCOC(=O)C1 39275082 343209443 /nfs/dbraw/zinc/20/94/43/343209443.db2.gz YQBZIFFQEPWLLH-SSDOTTSWSA-N 0 0 142.198 1.596 50 0 ADAARN Cc1nnc(C)c(C)c1C 39278669 343209713 /nfs/dbraw/zinc/20/97/13/343209713.db2.gz GHAPXTSQLKUQLE-UHFFFAOYSA-N 0 0 136.198 1.710 50 0 ADAARN CN1CCC(=O)[C@H](c2ccccc2)C1 39286675 343209974 /nfs/dbraw/zinc/20/99/74/343209974.db2.gz SJMPVSIWZXUUET-NSHDSACASA-N 0 0 189.258 1.675 50 0 in-vitro ADAARN Cc1c(F)ccc(N)c1F 39291954 343210012 /nfs/dbraw/zinc/21/00/12/343210012.db2.gz GEMLIOXWQRDDOA-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN CN1CCC(=O)[C@@H](c2ccccc2)C1 39286676 343210165 /nfs/dbraw/zinc/21/01/65/343210165.db2.gz SJMPVSIWZXUUET-LLVKDONJSA-N 0 0 189.258 1.675 50 0 in-vitro ADAARN CCC(=S)OC 39286295 343210214 /nfs/dbraw/zinc/21/02/14/343210214.db2.gz RVEBJDGWKWKYBH-UHFFFAOYSA-N 0 0 104.174 1.370 50 0 ADAARN Cc1cc(O)cnc1Cl 39316979 343210347 /nfs/dbraw/zinc/21/03/47/343210347.db2.gz UGDSWVXJJFIVAH-UHFFFAOYSA-N 0 0 143.573 1.749 50 0 in-vitro ADAARN CC1(CO)CCCC1 39307463 343210366 /nfs/dbraw/zinc/21/03/66/343210366.db2.gz MXJAKZQKSYGLTK-UHFFFAOYSA-N 0 0 114.188 1.559 50 0 in-vitro ADAARN CC1(C)CC[C@@H](O)C1 39319658 343210450 /nfs/dbraw/zinc/21/04/50/343210450.db2.gz QKFKROULLRFXMV-ZCFIWIBFSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN CC[PH](=O)CC 39314564 343210571 /nfs/dbraw/zinc/21/05/71/343210571.db2.gz GXXPZLPHLAKYLM-UHFFFAOYSA-N 0 0 106.105 1.586 50 0 ADAARN C[C@H](O)CCc1ccccn1 39345771 343211096 /nfs/dbraw/zinc/21/10/96/343211096.db2.gz YHOAFUITGQKRNS-QMMMGPOBSA-N 0 0 151.209 1.395 50 0 ADAARN Cc1cccc(NN)c1Cl 39332307 343210704 /nfs/dbraw/zinc/21/07/04/343210704.db2.gz ONBWHERHNNJUMA-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 in-vitro ADAARN CC(C)Oc1cccc(C=O)c1O 39334070 343210864 /nfs/dbraw/zinc/21/08/64/343210864.db2.gz NZXFTQLSNNUAII-UHFFFAOYSA-N 0 0 180.203 1.992 50 0 ADAARN Cc1ccc(C)n1CCCO 39332750 343210945 /nfs/dbraw/zinc/21/09/45/343210945.db2.gz GOUOXVSGSPMQQY-UHFFFAOYSA-N 0 0 153.225 1.487 50 0 in-vitro ADAARN C[S@](=O)c1ccccc1N 39339467 343210957 /nfs/dbraw/zinc/21/09/57/343210957.db2.gz OGUIFELBZNMXGH-SNVBAGLBSA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN Cc1ccc(C(C)(C)O)nc1 39326073 343210959 /nfs/dbraw/zinc/21/09/59/343210959.db2.gz NIKSILQAEVZVHC-UHFFFAOYSA-N 0 0 151.209 1.617 50 0 ADAARN C[C@H]1C(=O)N[C@H]1c1ccccc1 39367469 343211074 /nfs/dbraw/zinc/21/10/74/343211074.db2.gz NTBKASWPIFDNRJ-VXNVDRBHSA-N 0 0 161.204 1.494 50 0 in-vitro ADAARN Cc1nnc(Cl)s1 39348795 343211129 /nfs/dbraw/zinc/21/11/29/343211129.db2.gz IPLGMBJDQYRJLJ-UHFFFAOYSA-N 0 0 134.591 1.500 50 0 in-vitro ADAARN C/C(=C\CO)c1ccccn1 39346893 343211267 /nfs/dbraw/zinc/21/12/67/343211267.db2.gz QFIHEWJDVCNBIO-VMPITWQZSA-N 0 0 149.193 1.477 50 0 ADAARN Cc1nsc(C)n1 39375076 343211552 /nfs/dbraw/zinc/21/15/52/343211552.db2.gz MPBPVACPFBSAFW-UHFFFAOYSA-N 0 0 114.173 1.155 50 0 in-vitro ADAARN CC(C)c1nccn1C 39387124 343211617 /nfs/dbraw/zinc/21/16/17/343211617.db2.gz IOILKZYWNMYWJY-UHFFFAOYSA-N 0 0 124.187 1.544 50 0 in-vitro ADAARN CN(C)C(=O)Cc1ccccc1Cl 39374726 343211637 /nfs/dbraw/zinc/21/16/37/343211637.db2.gz MOYVPKFPPGUWJS-UHFFFAOYSA-N 0 0 197.665 1.971 50 0 ADAARN CC1(c2ccnc(Cl)c2)OCCO1 39407669 343212264 /nfs/dbraw/zinc/21/22/64/343212264.db2.gz RGRVMRHXSHJQAX-UHFFFAOYSA-N 0 0 199.637 1.955 50 0 ADAARN Cc1ncc2c(n1)CCCC2=O 39408227 343212339 /nfs/dbraw/zinc/21/23/39/343212339.db2.gz CDRUDZHKSWWRRE-UHFFFAOYSA-N 0 0 162.192 1.304 50 0 ADAARN Cc1cc(CCO)c(C)s1 39407615 343212377 /nfs/dbraw/zinc/21/23/77/343212377.db2.gz UOSGVMNPXNASFC-UHFFFAOYSA-N 0 0 156.250 1.900 50 0 in-vitro ADAARN C[C@H](C(=O)Cl)C(F)(F)F 39429432 343212531 /nfs/dbraw/zinc/21/25/31/343212531.db2.gz NDLGCTJYADULQO-UWTATZPHSA-N 0 0 160.522 1.950 50 0 ADAARN C[C@@H](C(=O)Cl)C(F)(F)F 39429431 343212567 /nfs/dbraw/zinc/21/25/67/343212567.db2.gz NDLGCTJYADULQO-REOHCLBHSA-N 0 0 160.522 1.950 50 0 ADAARN OCc1cc2ncccc2s1 39426224 343212676 /nfs/dbraw/zinc/21/26/76/343212676.db2.gz SAOXZYFYNGRREA-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 ADAARN O=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3 39433931 343212737 /nfs/dbraw/zinc/21/27/37/343212737.db2.gz WWAYLSXXLXIQNN-OCAPTIKFSA-N 0 0 182.219 1.119 50 0 ADAARN Cc1c(O)cc(=O)[nH]c1Cl 39476185 343212824 /nfs/dbraw/zinc/21/28/24/343212824.db2.gz QUBIGHOVXYVMCY-UHFFFAOYSA-N 0 0 159.572 1.455 50 0 in-vitro ADAARN Cc1cn2ccnc(Cl)c2n1 39632805 343213188 /nfs/dbraw/zinc/21/31/88/343213188.db2.gz ZZPUXAQVYFAAMQ-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN C[S@](=O)Cc1ccccc1N 39616744 343213315 /nfs/dbraw/zinc/21/33/15/343213315.db2.gz LAXXKLGNKWYFGA-LLVKDONJSA-N 0 0 169.249 1.147 50 0 in-vitro ADAARN Cc1ccc[n+]([O-])c1Br 39628876 343213377 /nfs/dbraw/zinc/21/33/77/343213377.db2.gz RAQYFPHUNLDWFT-UHFFFAOYSA-N 0 0 188.024 1.391 50 0 in-vitro ADAARN CC(C)c1cc(N)no1 39612496 343213433 /nfs/dbraw/zinc/21/34/33/343213433.db2.gz AKJAMSGDZPHREW-UHFFFAOYSA-N 0 0 126.159 1.380 50 0 in-vitro ADAARN CC(=O)N(C)c1ccncc1 39647098 343213567 /nfs/dbraw/zinc/21/35/67/343213567.db2.gz MPBMBTVWEVCXNU-UHFFFAOYSA-N 0 0 150.181 1.064 50 0 ADAARN Cc1cc(N)c(N)cc1F 39641959 343213695 /nfs/dbraw/zinc/21/36/95/343213695.db2.gz SNHYTHIEXHWXCQ-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 in-vitro ADAARN Cc1ccc(Cl)[n+]([O-])c1 39647138 343213775 /nfs/dbraw/zinc/21/37/75/343213775.db2.gz NYFBABAQZJZFED-UHFFFAOYSA-N 0 0 143.573 1.282 50 0 in-vitro ADAARN CCOC(=O)c1cn(C(C)(C)C)nn1 39642168 343213801 /nfs/dbraw/zinc/21/38/01/343213801.db2.gz KQAQHURASVLKBV-UHFFFAOYSA-N 0 0 197.238 1.210 50 0 ADAARN Cc1ccc(F)cc1C[C@H]([NH3+])C(=O)[O-] 39712914 343213829 /nfs/dbraw/zinc/21/38/29/343213829.db2.gz GEAWAECTQJKAAV-VIFPVBQESA-N 0 0 197.209 1.089 50 0 ADAARN Cc1ccc(F)c(C[C@H]([NH3+])C(=O)[O-])c1 39712927 343213853 /nfs/dbraw/zinc/21/38/53/343213853.db2.gz MRFDPLGHSYYFHU-VIFPVBQESA-N 0 0 197.209 1.089 50 0 ADAARN Cc1c(F)cccc1C[C@@H]([NH3+])C(=O)[O-] 39712986 343213857 /nfs/dbraw/zinc/21/38/57/343213857.db2.gz GTXNGJQJNNNKGD-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN Cc1cc(C(N)=O)cc(C)c1F 39712950 343213859 /nfs/dbraw/zinc/21/38/59/343213859.db2.gz NSVALAXPRBRGGT-UHFFFAOYSA-N 0 0 167.183 1.541 50 0 ADAARN Cc1ccc(F)c(C[C@@H]([NH3+])C(=O)[O-])c1 39712928 343213918 /nfs/dbraw/zinc/21/39/18/343213918.db2.gz MRFDPLGHSYYFHU-SECBINFHSA-N 0 0 197.209 1.089 50 0 ADAARN Cc1c(F)cccc1C(N)=O 39712953 343213951 /nfs/dbraw/zinc/21/39/51/343213951.db2.gz YWOKYZJJNQBVFT-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 ADAARN Cc1c(F)cccc1C[C@H]([NH3+])C(=O)[O-] 39712985 343214081 /nfs/dbraw/zinc/21/40/81/343214081.db2.gz GTXNGJQJNNNKGD-VIFPVBQESA-N 0 0 197.209 1.089 50 0 ADAARN Cc1ccc(F)c([C@H]([NH3+])C(=O)[O-])c1 39712929 343214161 /nfs/dbraw/zinc/21/41/61/343214161.db2.gz ZLFSUSSQJRUCIH-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN Cc1ccc(F)c([C@@H]([NH3+])C(=O)[O-])c1 39712930 343214204 /nfs/dbraw/zinc/21/42/04/343214204.db2.gz ZLFSUSSQJRUCIH-MRVPVSSYSA-N 0 0 183.182 1.219 50 0 ADAARN CC(C)NC(=O)c1cccc(Cl)n1 39956824 343214353 /nfs/dbraw/zinc/21/43/53/343214353.db2.gz VTPROFCDBQZIHA-UHFFFAOYSA-N 0 0 198.653 1.873 50 0 ADAARN Cc1cccc(C(N)=O)c1F 39953665 343214419 /nfs/dbraw/zinc/21/44/19/343214419.db2.gz JIUGAHUMBSWRCC-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 ADAARN Cc1nn(C)c2ncc(C=O)cc12 39947109 343214447 /nfs/dbraw/zinc/21/44/47/343214447.db2.gz OLOZBXHUXMYKEO-UHFFFAOYSA-N 0 0 175.191 1.089 50 0 in-vitro ADAARN CCC(C)(C)NC(=O)c1cnn(C)c1 40047622 343214682 /nfs/dbraw/zinc/21/46/82/343214682.db2.gz PUOYBWWYDKNVIE-UHFFFAOYSA-N 0 0 195.266 1.339 50 0 ADAARN CCCNC(=O)c1snnc1CC 39979744 343214686 /nfs/dbraw/zinc/21/46/86/343214686.db2.gz SCEMTMVMJRUZNS-UHFFFAOYSA-N 0 0 199.279 1.240 50 0 ADAARN CCNc1nnc(SC)s1 39996322 343214723 /nfs/dbraw/zinc/21/47/23/343214723.db2.gz ZHLVQUKBVINHHW-UHFFFAOYSA-N 0 0 175.282 1.692 50 0 ADAARN Cc1cc(CN2CCO[C@@H](C)C2)on1 40024337 343214731 /nfs/dbraw/zinc/21/47/31/343214731.db2.gz KBZRGFODFCMXCI-VIFPVBQESA-N 0 0 196.250 1.204 50 0 ADAARN CC[C@H](C)NC(=O)CC[C@H]1CCCO1 40073310 343214752 /nfs/dbraw/zinc/21/47/52/343214752.db2.gz MURIIPWACIXBQE-VHSXEESVSA-N 0 0 199.294 1.860 50 0 ADAARN C[C@H]1CN(C(=O)c2ccco2)CCO1 40025584 343214755 /nfs/dbraw/zinc/21/47/55/343214755.db2.gz DWGOXMAMCNPZBC-QMMMGPOBSA-N 0 0 195.218 1.141 50 0 ADAARN CN(C)C(=O)c1cc(Cl)cn1C 40017139 343214760 /nfs/dbraw/zinc/21/47/60/343214760.db2.gz CEERQAKTXXULEE-UHFFFAOYSA-N 0 0 186.642 1.380 50 0 ADAARN CNC(=O)[C@H](C)Sc1ccccn1 39982347 343214765 /nfs/dbraw/zinc/21/47/65/343214765.db2.gz XAPXFFNYHCOLTI-ZETCQYMHSA-N 0 0 196.275 1.308 50 0 ADAARN Cc1cccc(C(=O)N(C)C)n1 40051906 343214768 /nfs/dbraw/zinc/21/47/68/343214768.db2.gz UIAVVZBCWDBVDI-UHFFFAOYSA-N 0 0 164.208 1.092 50 0 ADAARN Cc1noc(C(C)C)c1C(=O)N(C)C 39984827 343214785 /nfs/dbraw/zinc/21/47/85/343214785.db2.gz HTZUPDPJCHOJMV-UHFFFAOYSA-N 0 0 196.250 1.808 50 0 ADAARN CCc1ccc(C(=O)NOC)s1 40049105 343214851 /nfs/dbraw/zinc/21/48/51/343214851.db2.gz VCRPWMUDSDTVHT-UHFFFAOYSA-N 0 0 185.248 1.602 50 0 ADAARN C[C@H](C1CC1)N(C)C(=O)[C@@H]1CCCO1 40050544 343214861 /nfs/dbraw/zinc/21/48/61/343214861.db2.gz JPOQZOGCCYHJQE-SCZZXKLOSA-N 0 0 197.278 1.422 50 0 ADAARN Cc1cccc(C(=O)NCC(C)C)n1 40051317 343214895 /nfs/dbraw/zinc/21/48/95/343214895.db2.gz YRLLXUKHTPLXKR-UHFFFAOYSA-N 0 0 192.262 1.776 50 0 ADAARN Cc1ccc(S[C@H](C)C(N)=O)cc1 40040849 343214909 /nfs/dbraw/zinc/21/49/09/343214909.db2.gz FFXUEZGCOLYHSM-MRVPVSSYSA-N 0 0 195.287 1.961 50 0 ADAARN NN(CC(F)(F)F)c1ccccc1 39987110 343214919 /nfs/dbraw/zinc/21/49/19/343214919.db2.gz OXCNCVBUWVVCRB-UHFFFAOYSA-N 0 0 190.168 1.929 50 0 ADAARN C[C@H](c1cccs1)N(C)CC(N)=O 40013675 343214932 /nfs/dbraw/zinc/21/49/32/343214932.db2.gz QNEQJUHCEGTBCS-SSDOTTSWSA-N 0 0 198.291 1.226 50 0 ADAARN C[C@H]1CN(C(=O)C2CCCC2)CCO1 40025588 343214945 /nfs/dbraw/zinc/21/49/45/343214945.db2.gz XYHQWZCYADDZKH-VIFPVBQESA-N 0 0 197.278 1.424 50 0 ADAARN C[C@H](C1CC1)N(C)C(=O)[C@H]1CCCO1 40050546 343214973 /nfs/dbraw/zinc/21/49/73/343214973.db2.gz JPOQZOGCCYHJQE-PSASIEDQSA-N 0 0 197.278 1.422 50 0 ADAARN C[C@H](Sc1ccccc1F)C(N)=O 39978327 343214979 /nfs/dbraw/zinc/21/49/79/343214979.db2.gz CRMQJECEWZYKFU-LURJTMIESA-N 0 0 199.250 1.792 50 0 ADAARN CCc1ccc(C(=O)NCCOC)o1 40082008 343215178 /nfs/dbraw/zinc/21/51/78/343215178.db2.gz FYDZCLQVGRMORF-UHFFFAOYSA-N 0 0 197.234 1.218 50 0 ADAARN CC[C@@H](N)C(F)(F)F 40151429 343215182 /nfs/dbraw/zinc/21/51/82/343215182.db2.gz PKAILYMPWXXBJS-GSVOUGTGSA-N 0 0 127.109 1.286 50 0 in-vitro ADAARN CCc1ccc(C(=O)NCC2CC2)o1 40082872 343215241 /nfs/dbraw/zinc/21/52/41/343215241.db2.gz ZXWNGPNCFRYBKG-UHFFFAOYSA-N 0 0 193.246 1.982 50 0 ADAARN CCc1nc(Cl)n[nH]1 40162818 343215343 /nfs/dbraw/zinc/21/53/43/343215343.db2.gz YUBDSCDHVGFJOY-UHFFFAOYSA-N 0 0 131.566 1.021 50 0 ADAARN CCc1ccc(NC(=O)COC)cc1 40160891 343215379 /nfs/dbraw/zinc/21/53/79/343215379.db2.gz OGOVOAFWYVBWCD-UHFFFAOYSA-N 0 0 193.246 1.834 50 0 ADAARN Cc1nc(N(C)C)sc1C=O 40162892 343215439 /nfs/dbraw/zinc/21/54/39/343215439.db2.gz ZEJDCOIUGAVMFI-UHFFFAOYSA-N 0 0 170.237 1.330 50 0 in-vitro ADAARN C[C@H](Sc1ccc(F)cc1)C(N)=O 40159906 343215480 /nfs/dbraw/zinc/21/54/80/343215480.db2.gz HVASTDPUHCUZKA-LURJTMIESA-N 0 0 199.250 1.792 50 0 ADAARN Cc1cc(-n2cnnc2)cc(N)c1C 40162916 343215497 /nfs/dbraw/zinc/21/54/97/343215497.db2.gz ZMIGDTJPRCIKNM-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN CC(C)c1nnc(-c2ccccn2)[nH]1 40175767 343215617 /nfs/dbraw/zinc/21/56/17/343215617.db2.gz OOZQHARGHPPUDI-UHFFFAOYSA-N 0 0 188.234 1.990 50 0 in-vitro ADAARN C[C@H](O)c1ccc2c(c1)CC(=O)N2 40255359 343216040 /nfs/dbraw/zinc/21/60/40/343216040.db2.gz NLGRBBXVQWRUMU-LURJTMIESA-N 0 0 177.203 1.235 50 0 in-vitro ADAARN C[C@H](O)c1cnn(-c2ccccc2)c1 40258845 343216046 /nfs/dbraw/zinc/21/60/46/343216046.db2.gz WDRLPGXWBQXLPI-VIFPVBQESA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN CNC(=O)c1cc(Cl)ccc1F 40421444 343217927 /nfs/dbraw/zinc/21/79/27/343217927.db2.gz LOXPCMYJBQYPDW-UHFFFAOYSA-N 0 0 187.601 1.839 50 0 ADAARN Cc1csc(N2CCC(O)CC2)n1 40431445 343217929 /nfs/dbraw/zinc/21/79/29/343217929.db2.gz QCMOFQRRFKVIBE-UHFFFAOYSA-N 0 0 198.291 1.413 50 0 ADAARN CCC(C)(C)SC[C@H]([NH3+])C(=O)[O-] 40433933 343217961 /nfs/dbraw/zinc/21/79/61/343217961.db2.gz RZKQYQDZHWKJKY-LURJTMIESA-N 0 0 191.296 1.320 50 0 ADAARN CC(C)Oc1ccccn1 40435357 343218208 /nfs/dbraw/zinc/21/82/08/343218208.db2.gz IFZZDINNCWFGEO-UHFFFAOYSA-N 0 0 137.182 1.869 50 0 in-vitro ADAARN Cc1ccc(C(N)=S)nc1 40448169 343218285 /nfs/dbraw/zinc/21/82/85/343218285.db2.gz BJEVXONLVAPTOY-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 in-vitro ADAARN Cc1nc2c(s1)CCC2 40448251 343218327 /nfs/dbraw/zinc/21/83/27/343218327.db2.gz LSNDXQUTOCWCJT-UHFFFAOYSA-N 0 0 139.223 1.940 50 0 ADAARN Cc1cnc(Br)nc1 40448305 343218342 /nfs/dbraw/zinc/21/83/42/343218342.db2.gz KYCGEJNZMHUBMX-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 in-vitro ADAARN Cc1cc(Cl)nc(-n2ccnc2)n1 40435053 343218344 /nfs/dbraw/zinc/21/83/44/343218344.db2.gz YYSGAJYXZTYTDF-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1cc(-c2cccnc2)nc(N)n1 40447842 343218372 /nfs/dbraw/zinc/21/83/72/343218372.db2.gz RUMJWDANHSNYCE-UHFFFAOYSA-N 0 0 186.218 1.429 50 0 in-vitro ADAARN Cc1c(Cl)cnc(N)c1N 40448522 343218413 /nfs/dbraw/zinc/21/84/13/343218413.db2.gz RSWAKJOKUAKTLU-UHFFFAOYSA-N 0 0 157.604 1.208 50 0 ADAARN CNC(=O)c1cc(C(C)(C)C)n[nH]1 40447809 343218424 /nfs/dbraw/zinc/21/84/24/343218424.db2.gz FAYZOMCKBWURMR-UHFFFAOYSA-N 0 0 181.239 1.067 50 0 ADAARN Cc1cc(Cl)cc(N)n1 40448287 343218476 /nfs/dbraw/zinc/21/84/76/343218476.db2.gz IKKMKJOVXQEEHS-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1[nH]nc2c(O)cccc12 40441647 343218482 /nfs/dbraw/zinc/21/84/82/343218482.db2.gz BOPBKEWPSKGMSR-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN Cc1nc(Cl)c(N)c(=S)[nH]1 40450092 343218592 /nfs/dbraw/zinc/21/85/92/343218592.db2.gz ITQZBHWJTOVORS-UHFFFAOYSA-N 0 0 175.644 1.309 50 0 ADAARN CCc1ccc(C(=O)CO)cc1 40449663 343218641 /nfs/dbraw/zinc/21/86/41/343218641.db2.gz LDPGEBXSRJFAIX-UHFFFAOYSA-N 0 0 164.204 1.424 50 0 ADAARN CCNc1nccc(OCC2CC2)n1 40449143 343218672 /nfs/dbraw/zinc/21/86/72/343218672.db2.gz IXLBANYNGCOYCY-UHFFFAOYSA-N 0 0 193.250 1.697 50 0 ADAARN Cc1cccc(C=O)c1-n1cccn1 40448996 343218791 /nfs/dbraw/zinc/21/87/91/343218791.db2.gz BZFMKGAOKKFDCM-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN CCc1ccc(C(=O)CO)s1 40449585 343218889 /nfs/dbraw/zinc/21/88/89/343218889.db2.gz PFDATDQGSRVTKB-UHFFFAOYSA-N 0 0 170.233 1.486 50 0 ADAARN Cc1cc(C(=O)N[C@@H](C)C(C)C)on1 40472945 343219141 /nfs/dbraw/zinc/21/91/41/343219141.db2.gz QXHRULSSIPJWCI-QMMMGPOBSA-N 0 0 196.250 1.757 50 0 ADAARN CCc1nc(-c2ccccc2O)n[nH]1 40488325 343219245 /nfs/dbraw/zinc/21/92/45/343219245.db2.gz UZYZGLJFJBRURD-UHFFFAOYSA-N 0 0 189.218 1.740 50 0 ADAARN Cc1cc(C(=O)N[C@H](C)C(C)C)on1 40472947 343219294 /nfs/dbraw/zinc/21/92/94/343219294.db2.gz QXHRULSSIPJWCI-MRVPVSSYSA-N 0 0 196.250 1.757 50 0 ADAARN Cc1nc(N)c2ccsc2n1 40538547 343219812 /nfs/dbraw/zinc/21/98/12/343219812.db2.gz WCUUZUDJFKLTBD-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN Brc1cncc2n[nH]nc12 40541299 343220296 /nfs/dbraw/zinc/22/02/96/343220296.db2.gz MKHPQZDDCMLWME-UHFFFAOYSA-N 0 0 199.011 1.115 50 0 ADAARN Cc1cc2c(cc1Cl)NC(=O)CO2 40545601 343220315 /nfs/dbraw/zinc/22/03/15/343220315.db2.gz HWEGGCXLMLMSOC-UHFFFAOYSA-N 0 0 197.621 1.979 50 0 ADAARN Cc1nccn1-c1cccc(F)n1 40712309 343221248 /nfs/dbraw/zinc/22/12/48/343221248.db2.gz GWDIKOHUALQRIM-UHFFFAOYSA-N 0 0 177.182 1.715 50 0 in-vitro ADAARN Cc1cnn(-c2cccc(F)n2)c1 40712314 343221251 /nfs/dbraw/zinc/22/12/51/343221251.db2.gz CNMNYQMZUSXPKR-UHFFFAOYSA-N 0 0 177.182 1.715 50 0 in-vitro ADAARN CN(C)c1cccc(F)n1 40711842 343221297 /nfs/dbraw/zinc/22/12/97/343221297.db2.gz USAJMRIOONMYNR-UHFFFAOYSA-N 0 0 140.161 1.287 50 0 in-vitro ADAARN CCc1cc(Br)ncn1 40765267 343223050 /nfs/dbraw/zinc/22/30/50/343223050.db2.gz BJPKKMIQIUTWKO-UHFFFAOYSA-N 0 0 187.040 1.802 50 0 in-vitro ADAARN CC(C)c1cc(N)ncn1 40766214 343223166 /nfs/dbraw/zinc/22/31/66/343223166.db2.gz ZVKFQZPWQXBUOJ-UHFFFAOYSA-N 0 0 137.186 1.182 50 0 in-vitro ADAARN CCc1c(C)nc(NC)nc1C 40907086 343223995 /nfs/dbraw/zinc/22/39/95/343223995.db2.gz RPMAAJGRCWPMNW-UHFFFAOYSA-N 0 0 165.240 1.698 50 0 ADAARN CC[C@@H]1CCCCN1C(=O)C(C)(C)[NH3+] 40920539 343224033 /nfs/dbraw/zinc/22/40/33/343224033.db2.gz NQYDKXZLMZXHAE-SECBINFHSA-N 0 0 198.310 1.515 50 0 ADAARN Cc1cccc(NC(=O)C(C)(C)[NH3+])n1 40920377 343224078 /nfs/dbraw/zinc/22/40/78/343224078.db2.gz RVXRGUIVYLLMMG-UHFFFAOYSA-N 0 0 193.250 1.066 50 0 ADAARN CC[C@H]1CCCCN1C(=O)C(C)(C)[NH3+] 40920542 343224357 /nfs/dbraw/zinc/22/43/57/343224357.db2.gz NQYDKXZLMZXHAE-VIFPVBQESA-N 0 0 198.310 1.515 50 0 ADAARN C[C@H](C1CC1)n1cc(N)cn1 40932290 343224803 /nfs/dbraw/zinc/22/48/03/343224803.db2.gz UXFXUYBPIDKIDK-ZCFIWIBFSA-N 0 0 151.213 1.436 50 0 in-vitro ADAARN C[C@H](C1CC1)n1cccn1 40932278 343224821 /nfs/dbraw/zinc/22/48/21/343224821.db2.gz ARKOSZWMDXMKAY-SSDOTTSWSA-N 0 0 136.198 1.854 50 0 ADAARN Cc1nc2c(cnn2C(C)C)c(=O)[nH]1 40926639 343224823 /nfs/dbraw/zinc/22/48/23/343224823.db2.gz CRQNCDDMMDWLQO-UHFFFAOYSA-N 0 0 192.222 1.009 50 0 ADAARN C[S@](=O)Cc1cc(F)ccc1N 40971957 343225178 /nfs/dbraw/zinc/22/51/78/343225178.db2.gz UMQHALUXFRQOHS-GFCCVEGCSA-N 0 0 187.239 1.286 50 0 in-vitro ADAARN Cc1ccc(N)cc1C(=O)NC1CC1 41031620 343225631 /nfs/dbraw/zinc/22/56/31/343225631.db2.gz YQYWWWHFCIOWKG-UHFFFAOYSA-N 0 0 190.246 1.469 50 0 ADAARN Cc1ccc(N)cc1C(=O)NC(C)C 41031614 343225770 /nfs/dbraw/zinc/22/57/70/343225770.db2.gz FESCAHLAXMOLCH-UHFFFAOYSA-N 0 0 192.262 1.715 50 0 in-vitro ADAARN CCn1nc(C(C)(C)C)cc1N 41043636 343226208 /nfs/dbraw/zinc/22/62/08/343226208.db2.gz LWVOMKQXJWRIIA-UHFFFAOYSA-N 0 0 167.256 1.783 50 0 in-vitro ADAARN CCn1ncc2c(Cl)ncnc21 41043610 343226323 /nfs/dbraw/zinc/22/63/23/343226323.db2.gz PKYBLHLCAXANOJ-UHFFFAOYSA-N 0 0 182.614 1.500 50 0 ADAARN CCn1nc(C(C)C)cc1N 41043644 343226341 /nfs/dbraw/zinc/22/63/41/343226341.db2.gz AMIKXJKWOAFURN-UHFFFAOYSA-N 0 0 153.229 1.609 50 0 ADAARN CN(C)Cc1nc(C=O)cs1 41046541 343226789 /nfs/dbraw/zinc/22/67/89/343226789.db2.gz YIKRYWHYPPRTPL-UHFFFAOYSA-N 0 0 170.237 1.017 50 0 ADAARN Cc1nc(C)n(-c2ccccc2N)n1 41062622 343230255 /nfs/dbraw/zinc/23/02/55/343230255.db2.gz YMRCSZSITNDYBS-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 in-vitro ADAARN CCc1cc(N)nc(=S)[nH]1 41167248 343230480 /nfs/dbraw/zinc/23/04/80/343230480.db2.gz SFMGUXIYTKCJAH-UHFFFAOYSA-N 0 0 155.226 1.284 50 0 in-vitro ADAARN CN(N)c1ccc(F)cc1 41166909 343230611 /nfs/dbraw/zinc/23/06/11/343230611.db2.gz RCYFNBYVHAIWKG-UHFFFAOYSA-N 0 0 140.161 1.136 50 0 ADAARN CC[C@H](O)CCCC1OCCO1 43198833 343250465 /nfs/dbraw/zinc/25/04/65/343250465.db2.gz DOJZADMOMDOAOA-QMMMGPOBSA-N 0 0 174.240 1.301 50 0 ADAARN CC(C)Oc1ccccc1NC(N)=O 41206644 343232786 /nfs/dbraw/zinc/23/27/86/343232786.db2.gz ZXADYIMPZLPIAH-UHFFFAOYSA-N 0 0 194.234 1.964 50 0 ADAARN CC(C)Sc1nncn1C 41336045 343233209 /nfs/dbraw/zinc/23/32/09/343233209.db2.gz UULIFHXVOPDWDW-UHFFFAOYSA-N 0 0 157.242 1.316 50 0 ADAARN C[C@H](SC1CCCC1)C(N)=O 41391449 343234381 /nfs/dbraw/zinc/23/43/81/343234381.db2.gz CUIHWQPVFSNRFL-LURJTMIESA-N 0 0 173.281 1.536 50 0 ADAARN Cc1cc(C)n(CC(=O)NC(C)C)n1 41367320 343234524 /nfs/dbraw/zinc/23/45/24/343234524.db2.gz XMSNYARCCYIXJF-UHFFFAOYSA-N 0 0 195.266 1.025 50 0 ADAARN CNC(=O)[C@H](C)Oc1ccc(F)cc1 41393150 343234972 /nfs/dbraw/zinc/23/49/72/343234972.db2.gz YDWKLGRLIPCIIG-ZETCQYMHSA-N 0 0 197.209 1.339 50 0 ADAARN CNC(=O)[C@@H](C)Oc1ccc(F)cc1 41393151 343235250 /nfs/dbraw/zinc/23/52/50/343235250.db2.gz YDWKLGRLIPCIIG-SSDOTTSWSA-N 0 0 197.209 1.339 50 0 ADAARN C[S@](=O)c1ccc(N)cc1 41654267 343235622 /nfs/dbraw/zinc/23/56/22/343235622.db2.gz SULNLNVYOGZGNK-SNVBAGLBSA-N 0 0 155.222 1.006 50 0 in-vitro ADAARN C[N@H+](C1CCCC1)C(C)(C)C(=O)[O-] 41857745 343236054 /nfs/dbraw/zinc/23/60/54/343236054.db2.gz RRBKVDIZACUMFE-UHFFFAOYSA-N 0 0 185.267 1.724 50 0 biogenic,in-vitro ADAARN CCCC[NH2+][C@H](CC(C)C)C(=O)[O-] 41689649 343236187 /nfs/dbraw/zinc/23/61/87/343236187.db2.gz AMMAMVGBQDTCLC-SECBINFHSA-N 0 0 187.283 1.875 50 0 ADAARN Cc1nnc(-c2cccc(N)c2)n1C 42013815 343236314 /nfs/dbraw/zinc/23/63/14/343236314.db2.gz ZNIZTSHAMGPJNT-UHFFFAOYSA-N 0 0 188.234 1.373 50 0 in-vitro ADAARN Cc1ccc(N)c(-c2nc[nH]n2)c1 42040862 343236829 /nfs/dbraw/zinc/23/68/29/343236829.db2.gz WDYAMQXPEXZFIK-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 in-vitro ADAARN CCc1cccc2c1NC(=O)[C@@H]2N 42062845 343237338 /nfs/dbraw/zinc/23/73/38/343237338.db2.gz MDJNXXSBKACNFQ-MRVPVSSYSA-N 0 0 176.219 1.201 50 0 ADAARN CC(C)c1ccc2c(c1)[C@H](N)C(=O)N2 42062999 343237345 /nfs/dbraw/zinc/23/73/45/343237345.db2.gz VDZMKTOVXQCCOL-JTQLQIEISA-N 0 0 190.246 1.762 50 0 in-vitro ADAARN CCc1ccc2c(c1)[C@H](N)C(=O)N2 42062782 343237386 /nfs/dbraw/zinc/23/73/86/343237386.db2.gz ZJZASJONSHRXQE-VIFPVBQESA-N 0 0 176.219 1.201 50 0 in-vitro ADAARN CC(C)[N@@H+]1CCC[C@H]1CC(=O)[O-] 42163587 343237463 /nfs/dbraw/zinc/23/74/63/343237463.db2.gz PPDZPLKRXXFGPI-QMMMGPOBSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CC(C)[N@@H+]1CCC[C@@H]1CC(=O)[O-] 42163586 343237509 /nfs/dbraw/zinc/23/75/09/343237509.db2.gz PPDZPLKRXXFGPI-MRVPVSSYSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CN(CC1CC1)c1cncc(Cl)n1 42291590 343239583 /nfs/dbraw/zinc/23/95/83/343239583.db2.gz FBNJRZRYXUFZIC-UHFFFAOYSA-N 0 0 197.669 1.976 50 0 in-vitro ADAARN CC[S@](=O)c1ccccc1N 42295345 343239587 /nfs/dbraw/zinc/23/95/87/343239587.db2.gz XITROMZTFGRJFN-LLVKDONJSA-N 0 0 169.249 1.396 50 0 in-vitro ADAARN Cc1cn2c(N)cccc2n1 42383602 343240992 /nfs/dbraw/zinc/24/09/92/343240992.db2.gz RWOFFJUHGYUNOD-UHFFFAOYSA-N 0 0 147.181 1.225 50 0 in-vitro ADAARN Cc1cc(C2CC2)n[nH]1 42384012 343241077 /nfs/dbraw/zinc/24/10/77/343241077.db2.gz WDRXGHDARKWPNA-UHFFFAOYSA-N 0 0 122.171 1.596 50 0 in-vitro ADAARN C[S@](=O)Cc1cccc(N)c1 42372907 343241105 /nfs/dbraw/zinc/24/11/05/343241105.db2.gz DGNXUJQUNDWVAK-LLVKDONJSA-N 0 0 169.249 1.147 50 0 in-vitro ADAARN CCc1cc(C=O)on1 42383930 343241124 /nfs/dbraw/zinc/24/11/24/343241124.db2.gz AEPZJXAUBJAZMK-UHFFFAOYSA-N 0 0 125.127 1.050 50 0 in-vitro ADAARN Cc1c(N)cnn1CCC(C)C 42356180 343241146 /nfs/dbraw/zinc/24/11/46/343241146.db2.gz FDMHEENSZMXRBW-UHFFFAOYSA-N 0 0 167.256 1.820 50 0 in-vitro ADAARN Cc1cc(C(C)C)n[nH]1 42384085 343241442 /nfs/dbraw/zinc/24/14/42/343241442.db2.gz RFAYRFKDGUMREU-UHFFFAOYSA-N 0 0 124.187 1.842 50 0 ADAARN Cc1noc(C)c1Cl 42384289 343241484 /nfs/dbraw/zinc/24/14/84/343241484.db2.gz JTJWPHJWCFVTMS-UHFFFAOYSA-N 0 0 131.562 1.945 50 0 in-vitro ADAARN CCCC(O)=CC(=O)C1CC1 42413615 343241577 /nfs/dbraw/zinc/24/15/77/343241577.db2.gz FNELINRQDLONAL-UHFFFAOYSA-N 0 0 154.209 1.725 50 0 in-vitro ADAARN Cc1cc(-c2ncc[nH]2)ccc1N 42414895 343241600 /nfs/dbraw/zinc/24/16/00/343241600.db2.gz LBXSZESDOPBUKZ-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN Cc1c[nH]c(-c2ccc(N)cc2)n1 42414884 343241630 /nfs/dbraw/zinc/24/16/30/343241630.db2.gz ACSYNDFWUVQADK-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN Cc1cnn(-c2ccccc2)c1N 42413655 343241661 /nfs/dbraw/zinc/24/16/61/343241661.db2.gz MSLGMLSSZZGBPX-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN CC(C)c1n[nH]cc1N 42415057 343242222 /nfs/dbraw/zinc/24/22/22/343242222.db2.gz BXDWOSYDXOAUII-UHFFFAOYSA-N 0 0 125.175 1.115 50 0 in-vitro ADAARN C[N@@H+]1CC[C@H](n2cccc2C(=O)[O-])C1 42548839 343246558 /nfs/dbraw/zinc/24/65/58/343246558.db2.gz ZCRMWHQZYMAOPH-QMMMGPOBSA-N 0 0 194.234 1.063 50 0 ADAARN Cc1ccc2c(c1)CCNC2=O 42689727 343248259 /nfs/dbraw/zinc/24/82/59/343248259.db2.gz UYZJTSNVWCNCIR-UHFFFAOYSA-N 0 0 161.204 1.281 50 0 in-vitro ADAARN Cc1cccc2c1C(=O)NCC2 42689730 343248265 /nfs/dbraw/zinc/24/82/65/343248265.db2.gz YTAVXUVDTBJJMT-UHFFFAOYSA-N 0 0 161.204 1.281 50 0 in-vitro ADAARN Cc1cc(O)cc2c1NC(=O)C2 42689691 343248283 /nfs/dbraw/zinc/24/82/83/343248283.db2.gz NPJXFMJCXYRESP-UHFFFAOYSA-N 0 0 163.176 1.195 50 0 in-vitro ADAARN C[C@H](O)c1cc(F)ccc1O 42684312 343248471 /nfs/dbraw/zinc/24/84/71/343248471.db2.gz GVMSCKDTKBWDIF-YFKPBYRVSA-N 0 0 156.156 1.585 50 0 ADAARN Cc1cc(N)c(F)cc1N 42684238 343248565 /nfs/dbraw/zinc/24/85/65/343248565.db2.gz UKSAQEHNAPUAIQ-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 ADAARN Cc1nc2cncc(Cl)c2[nH]1 42750021 343248861 /nfs/dbraw/zinc/24/88/61/343248861.db2.gz ROMFENATKLIWIB-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1nc2c(Cl)ccnc2[nH]1 42750710 343248872 /nfs/dbraw/zinc/24/88/72/343248872.db2.gz YNRKVIRCMZUTOF-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN CCc1ccncc1N 42750245 343248918 /nfs/dbraw/zinc/24/89/18/343248918.db2.gz GPGQIDCPGHSCGP-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 in-vitro ADAARN CC(C)N(CCCO)CC(F)(F)F 42778487 343249206 /nfs/dbraw/zinc/24/92/06/343249206.db2.gz HSTDJRPSUBDESH-UHFFFAOYSA-N 0 0 199.216 1.642 50 0 in-vitro ADAARN Cc1cc(N)ccc1N1CC[C@@H](O)C1 42783232 343249325 /nfs/dbraw/zinc/24/93/25/343249325.db2.gz LLUHYADUGJCIEN-SNVBAGLBSA-N 0 0 192.262 1.148 50 0 ADAARN CN(CCO)c1cccc(Cl)n1 42783652 343249385 /nfs/dbraw/zinc/24/93/85/343249385.db2.gz MYUDNTCZDSJQGV-UHFFFAOYSA-N 0 0 186.642 1.164 50 0 ADAARN Cc1ccc(N2CC[C@@H](O)C2)c(N)c1 42783213 343249446 /nfs/dbraw/zinc/24/94/46/343249446.db2.gz VSXNSDXMIVJQJH-SECBINFHSA-N 0 0 192.262 1.148 50 0 ADAARN Cc1cc(N)ccc1N1CC[C@H](O)C1 42783231 343249471 /nfs/dbraw/zinc/24/94/71/343249471.db2.gz LLUHYADUGJCIEN-JTQLQIEISA-N 0 0 192.262 1.148 50 0 ADAARN Cc1cc(N2CC[C@H](O)C2)ccc1N 42783239 343249486 /nfs/dbraw/zinc/24/94/86/343249486.db2.gz KAQHBFSHYDWZHI-JTQLQIEISA-N 0 0 192.262 1.148 50 0 ADAARN Cc1ccc(N2CC[C@H](O)C2)c(N)c1 42783212 343249492 /nfs/dbraw/zinc/24/94/92/343249492.db2.gz VSXNSDXMIVJQJH-VIFPVBQESA-N 0 0 192.262 1.148 50 0 ADAARN CN(C)c1cccc(Cl)n1 42783650 343249514 /nfs/dbraw/zinc/24/95/14/343249514.db2.gz AFMVRODDQDUXCX-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 ADAARN CC(C)[N@@H+]1CCC[C@H](CC(=O)[O-])C1 42784349 343249635 /nfs/dbraw/zinc/24/96/35/343249635.db2.gz LPSCOVATVMOUAT-SECBINFHSA-N 0 0 185.267 1.582 50 0 in-vitro ADAARN CCC[N@@H+]1CC[C@H](CC(=O)[O-])C1 42784363 343249698 /nfs/dbraw/zinc/24/96/98/343249698.db2.gz XKXXPMIXFIYTMT-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 ADAARN CCC[N@@H+]1CC[C@@H](CC(=O)[O-])C1 42784364 343249783 /nfs/dbraw/zinc/24/97/83/343249783.db2.gz XKXXPMIXFIYTMT-QMMMGPOBSA-N 0 0 171.240 1.193 50 0 ADAARN CC(C)[N@@H+]1CC[C@@H](CC(=O)[O-])C1 42784362 343249860 /nfs/dbraw/zinc/24/98/60/343249860.db2.gz NOJHRCAUUATHBK-QMMMGPOBSA-N 0 0 171.240 1.191 50 0 ADAARN Cc1cc2c[nH]nc2cc1O 43220596 343250382 /nfs/dbraw/zinc/25/03/82/343250382.db2.gz KJEVVDTWFHNFBO-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 in-vitro ADAARN CC1(C)OC[C@](C)(CCCO)O1 43199223 343250478 /nfs/dbraw/zinc/25/04/78/343250478.db2.gz ZWFCLXDYXYMEFX-VIFPVBQESA-N 0 0 174.240 1.301 50 0 ADAARN C[C@H]1CCCC(=O)CC1=O 43198613 343250487 /nfs/dbraw/zinc/25/04/87/343250487.db2.gz HASDVAZQSWSZLC-LURJTMIESA-N 0 0 140.182 1.335 50 0 ADAARN CC1(C)CC2C(=O)CC1CC2=O 43199147 343250506 /nfs/dbraw/zinc/25/05/06/343250506.db2.gz WBLYHESGJPNBBV-UHFFFAOYSA-N 0 0 166.220 1.581 50 0 ADAARN CC1(CO)C=CC=C1 43198668 343250535 /nfs/dbraw/zinc/25/05/35/343250535.db2.gz FLSYQUNFNUUGPL-UHFFFAOYSA-N 0 0 110.156 1.111 50 0 ADAARN CC1(C[C@H]2CCC(=O)C2)OCCO1 43198783 343250539 /nfs/dbraw/zinc/25/05/39/343250539.db2.gz PVKFDXCOJHGGTA-QMMMGPOBSA-N 0 0 184.235 1.509 50 0 ADAARN CCCC(=O)c1ncco1 43210506 343250554 /nfs/dbraw/zinc/25/05/54/343250554.db2.gz JECXIELECAJJKU-UHFFFAOYSA-N 0 0 139.154 1.657 50 0 ADAARN CC1(C[C@@H]2CCC(=O)C2)OCCO1 43198782 343250590 /nfs/dbraw/zinc/25/05/90/343250590.db2.gz PVKFDXCOJHGGTA-MRVPVSSYSA-N 0 0 184.235 1.509 50 0 ADAARN CCC(O)(CC)C1=CCCO1 43198811 343250594 /nfs/dbraw/zinc/25/05/94/343250594.db2.gz JNNOISIZLTYGBA-UHFFFAOYSA-N 0 0 156.225 1.842 50 0 ADAARN C[C@H](O)C1=CCCCO1 43198796 343250609 /nfs/dbraw/zinc/25/06/09/343250609.db2.gz XGSNBVVNQSUQIS-LURJTMIESA-N 0 0 128.171 1.062 50 0 ADAARN Cc1cc(-c2ccccc2)nn1CO 43224408 343250962 /nfs/dbraw/zinc/25/09/62/343250962.db2.gz QIMBQQYNEGCAQU-UHFFFAOYSA-N 0 0 188.230 1.808 50 0 ADAARN C[C@H](O)Cn1ccc(C(F)(F)F)n1 43298922 343251009 /nfs/dbraw/zinc/25/10/09/343251009.db2.gz LFKCCYLSAIQNKN-YFKPBYRVSA-N 0 0 194.156 1.283 50 0 ADAARN Cc1c(F)ccc2c(=O)cc[nH]c12 43321804 343251483 /nfs/dbraw/zinc/25/14/83/343251483.db2.gz YFRBPOCEBRYGSG-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN CC[C@@](C)(O)C(F)(F)F 43367944 343251665 /nfs/dbraw/zinc/25/16/65/343251665.db2.gz YRFSGDURTMDVSJ-SCSAIBSYSA-N 0 0 142.120 1.710 50 0 in-vitro ADAARN C[C@](O)(C1CC1)C(F)(F)F 43367879 343251693 /nfs/dbraw/zinc/25/16/93/343251693.db2.gz AXXLTIFFBZPYDA-YFKPBYRVSA-N 0 0 154.131 1.710 50 0 in-vitro ADAARN CC(C)[C@H](O)C(F)(F)F 43367895 343251766 /nfs/dbraw/zinc/25/17/66/343251766.db2.gz FPIWJHHQCNHQIC-BYPYZUCNSA-N 0 0 142.120 1.566 50 0 in-vitro ADAARN Cc1cc(C)cc(C(N)=S)c1 43392877 343251820 /nfs/dbraw/zinc/25/18/20/343251820.db2.gz QBUJRCNPSCFHLK-UHFFFAOYSA-N 0 0 165.261 1.938 50 0 ADAARN CC(C)[C@@H](O)C(F)(F)F 43367896 343251866 /nfs/dbraw/zinc/25/18/66/343251866.db2.gz FPIWJHHQCNHQIC-SCSAIBSYSA-N 0 0 142.120 1.566 50 0 in-vitro ADAARN CC[C@](C)(O)C(F)(F)F 43367943 343251876 /nfs/dbraw/zinc/25/18/76/343251876.db2.gz YRFSGDURTMDVSJ-BYPYZUCNSA-N 0 0 142.120 1.710 50 0 in-vitro ADAARN CCC(=O)[C@@H](C(=O)OC)C(C)C 43502557 343252731 /nfs/dbraw/zinc/25/27/31/343252731.db2.gz RKCXVGAMCLHQOP-QMMMGPOBSA-N 0 0 172.224 1.411 50 0 in-vitro ADAARN CCCC(=O)[C@H](C)C(=O)OC 43502609 343252837 /nfs/dbraw/zinc/25/28/37/343252837.db2.gz WSHHRAFOJRISDH-LURJTMIESA-N 0 0 158.197 1.165 50 0 ADAARN CC(C)Oc1nccnc1Cl 43536614 343254742 /nfs/dbraw/zinc/25/47/42/343254742.db2.gz NRWYWIIGCAQPIV-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 in-vitro ADAARN CC(C)Nc1nccnc1Cl 43537546 343254749 /nfs/dbraw/zinc/25/47/49/343254749.db2.gz VHCWENVIQSXOQV-UHFFFAOYSA-N 0 0 171.631 1.950 50 0 ADAARN CCCCOc1cc(N)ccn1 43569597 343255959 /nfs/dbraw/zinc/25/59/59/343255959.db2.gz VBIWIHJKYQITCD-UHFFFAOYSA-N 0 0 166.224 1.843 50 0 ADAARN CC(C)Oc1cc(N)ccn1 43569489 343256143 /nfs/dbraw/zinc/25/61/43/343256143.db2.gz DUISQAUONICSBN-UHFFFAOYSA-N 0 0 152.197 1.451 50 0 in-vitro ADAARN Cc1cc(N2CCNC2=O)ccc1N 43570264 343256252 /nfs/dbraw/zinc/25/62/52/343256252.db2.gz CGBSCYBVZWEMTA-UHFFFAOYSA-N 0 0 191.234 1.107 50 0 in-vitro ADAARN CCC(C)(C)N[C@@H](C)C(=O)OC 43625921 343256918 /nfs/dbraw/zinc/25/69/18/343256918.db2.gz MHZJHULSAARRNF-ZETCQYMHSA-N 0 0 173.256 1.326 50 0 ADAARN CC[C@H](C)N1CCCC1=O 44699781 343268036 /nfs/dbraw/zinc/26/80/36/343268036.db2.gz FAAHNQAYWKTLFD-ZETCQYMHSA-N 0 0 141.214 1.407 50 0 in-vitro ADAARN C[C@]12CC=CC[C@@]1(C)NC2=O 45069689 343270952 /nfs/dbraw/zinc/27/09/52/343270952.db2.gz OUWRPGVSULMWOC-RKDXNWHRSA-N 0 0 151.209 1.231 50 0 ADAARN CCC(=O)C1=C(O)CC[C@H](C)C1 43651413 343258074 /nfs/dbraw/zinc/25/80/74/343258074.db2.gz VGHPSHHPPMNSDD-YUMQZZPRSA-N 0 0 168.236 1.971 50 0 ADAARN CCC(=O)C1=C(O)CC[C@@H](C)C1 43651411 343258081 /nfs/dbraw/zinc/25/80/81/343258081.db2.gz VGHPSHHPPMNSDD-SFYZADRCSA-N 0 0 168.236 1.971 50 0 ADAARN CC[C@@H]1CCC(O)=C(C(C)=O)C1 43651513 343258142 /nfs/dbraw/zinc/25/81/42/343258142.db2.gz WQHDCKWJROBJLT-BDAKNGLRSA-N 0 0 168.236 1.971 50 0 ADAARN CC[C@H]1CCC(O)=C(C(C)=O)C1 43651515 343258147 /nfs/dbraw/zinc/25/81/47/343258147.db2.gz WQHDCKWJROBJLT-IUCAKERBSA-N 0 0 168.236 1.971 50 0 ADAARN CC(C)(C)C(=O)C1=C(O)CCC1 43651255 343258151 /nfs/dbraw/zinc/25/81/51/343258151.db2.gz BVODMQPVKHDQPG-ZETCQYMHSA-N 0 0 168.236 1.971 50 0 ADAARN CCC(=O)C1=C(O)CC[C@@H](C)C1 43651412 343258153 /nfs/dbraw/zinc/25/81/53/343258153.db2.gz VGHPSHHPPMNSDD-HTQZYQBOSA-N 0 0 168.236 1.971 50 0 ADAARN CC[C@@H]1CCC(O)=C(C(C)=O)C1 43651516 343258158 /nfs/dbraw/zinc/25/81/58/343258158.db2.gz WQHDCKWJROBJLT-RKDXNWHRSA-N 0 0 168.236 1.971 50 0 ADAARN CCC(=O)C1=C(O)CC[C@H](C)C1 43651414 343258189 /nfs/dbraw/zinc/25/81/89/343258189.db2.gz VGHPSHHPPMNSDD-JGVFFNPUSA-N 0 0 168.236 1.971 50 0 ADAARN CC[C@H]1CCC(O)=C(C(C)=O)C1 43651518 343258198 /nfs/dbraw/zinc/25/81/98/343258198.db2.gz WQHDCKWJROBJLT-DTWKUNHWSA-N 0 0 168.236 1.971 50 0 ADAARN CC(C)(C)C(=O)C1=C(O)CCC1 43651253 343258205 /nfs/dbraw/zinc/25/82/05/343258205.db2.gz BVODMQPVKHDQPG-SSDOTTSWSA-N 0 0 168.236 1.971 50 0 ADAARN Cc1cc(N)n(Cc2ccccn2)n1 43664641 343258792 /nfs/dbraw/zinc/25/87/92/343258792.db2.gz SWTXBBBVYPJCRC-UHFFFAOYSA-N 0 0 188.234 1.217 50 0 in-vitro ADAARN Cc1cc(N)n(C2CCOCC2)n1 43664758 343258855 /nfs/dbraw/zinc/25/88/55/343258855.db2.gz SFUBOCVBYZCIFG-UHFFFAOYSA-N 0 0 181.239 1.125 50 0 in-vitro ADAARN Cc1cc(N)n(CC2CC2)n1 43664760 343258971 /nfs/dbraw/zinc/25/89/71/343258971.db2.gz HHSYDAPFGQFKJM-UHFFFAOYSA-N 0 0 151.213 1.184 50 0 ADAARN CC(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1 43763708 343259119 /nfs/dbraw/zinc/25/91/19/343259119.db2.gz VAAKKCPHYPOMFL-SFGNSQDASA-N 0 0 168.236 1.779 50 0 ADAARN C[C@]1(O)CCC[C@@H]2C[C@@H]21 43761699 343259120 /nfs/dbraw/zinc/25/91/20/343259120.db2.gz MLCSQPJVFGFBLU-CSMHCCOUSA-N 0 0 126.199 1.557 50 0 ADAARN C[C@]12C=CC=C[C@@]1(C)CS(=O)(=O)C2 43761739 343259126 /nfs/dbraw/zinc/25/91/26/343259126.db2.gz IYWDAKXUIKNQOF-AOOOYVTPSA-N 0 0 198.287 1.553 50 0 ADAARN CC1(C)[C@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]21 43762897 343259137 /nfs/dbraw/zinc/25/91/37/343259137.db2.gz AEYCBSUQIGPZNL-QFNGTQGLSA-N 0 0 166.220 1.389 50 0 ADAARN C[C@]1(CO)CC=CC[C@@]1(C)CO 43761741 343259170 /nfs/dbraw/zinc/25/91/70/343259170.db2.gz JCXUJTDTACUXKW-AOOOYVTPSA-N 0 0 170.252 1.334 50 0 ADAARN C[C@]12C[C@H](O)C=C[C@@]1(C)C2 43761900 343259197 /nfs/dbraw/zinc/25/91/97/343259197.db2.gz VAYICGRPGWXKOH-HRDYMLBCSA-N 0 0 138.210 1.724 50 0 ADAARN C[C@H]1CCCC[C@@]1(O)CCCO 43762871 343259218 /nfs/dbraw/zinc/25/92/18/343259218.db2.gz CWIYSBHFFPABAG-VHSXEESVSA-N 0 0 172.268 1.700 50 0 ADAARN C[C@@]12CCC[C@@H](O)[C@@H]1C2 43761701 343259227 /nfs/dbraw/zinc/25/92/27/343259227.db2.gz IYHFQMCKRKRGHN-RNJXMRFFSA-N 0 0 126.199 1.557 50 0 ADAARN C[C@]12CCC[C@@H](O)[C@H]1C2 43761702 343259261 /nfs/dbraw/zinc/25/92/61/343259261.db2.gz IYHFQMCKRKRGHN-BWZBUEFSSA-N 0 0 126.199 1.557 50 0 ADAARN CC(C)[C@@H]1CC[C@](C)(CO)[C@@H]1CO 43762254 343259288 /nfs/dbraw/zinc/25/92/88/343259288.db2.gz UQAGTOLSAYVKPE-HBNTYKKESA-N 0 0 186.295 1.660 50 0 ADAARN C[C@H]1[C@H](C)CC[C@H]1O 43763722 343259425 /nfs/dbraw/zinc/25/94/25/343259425.db2.gz SILZXJUHRUTSCO-DSYKOEDSSA-N 0 0 114.188 1.413 50 0 ADAARN CC(C)[C@H]1CC[C@](C)(CO)C1=O 43762417 343259421 /nfs/dbraw/zinc/25/94/21/343259421.db2.gz LXLZQRQEWWWJCC-PSASIEDQSA-N 0 0 170.252 1.620 50 0 ADAARN C[C@]1(O)CCC[C@H]2C[C@H]21 43761700 343259437 /nfs/dbraw/zinc/25/94/37/343259437.db2.gz MLCSQPJVFGFBLU-RNJXMRFFSA-N 0 0 126.199 1.557 50 0 ADAARN C[C@H]1CCCC[C@]1(O)CCCO 43762875 343259442 /nfs/dbraw/zinc/25/94/42/343259442.db2.gz CWIYSBHFFPABAG-UWVGGRQHSA-N 0 0 172.268 1.700 50 0 ADAARN CC(C)[C@@H]1CCC(=O)OC1 43763713 343259480 /nfs/dbraw/zinc/25/94/80/343259480.db2.gz NSTMEPDZYINISJ-SSDOTTSWSA-N 0 0 142.198 1.596 50 0 ADAARN CC1(C)CC[C@H]2O[C@@]2(C)[C@@H]1O 43762888 343259541 /nfs/dbraw/zinc/25/95/41/343259541.db2.gz YMNJBTCIRPNPJG-ZXFLCMHBSA-N 0 0 156.225 1.325 50 0 ADAARN CC(C)[C@@H]1CC[C@](C)(CO)C1=O 43762257 343259542 /nfs/dbraw/zinc/25/95/42/343259542.db2.gz LXLZQRQEWWWJCC-WCBMZHEXSA-N 0 0 170.252 1.620 50 0 ADAARN CC12CC(=O)CC1CC(=O)C2 44082570 343260349 /nfs/dbraw/zinc/26/03/49/343260349.db2.gz RUFJRSLDDNHYIQ-UHFFFAOYSA-N 0 0 152.193 1.335 50 0 ADAARN Cc1nccc(Br)n1 44117024 343260438 /nfs/dbraw/zinc/26/04/38/343260438.db2.gz OJPQVYZLQGRFSO-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 ADAARN CCc1cnc(Br)cn1 44117266 343260448 /nfs/dbraw/zinc/26/04/48/343260448.db2.gz CCDAQGHBTWYAMF-UHFFFAOYSA-N 0 0 187.040 1.802 50 0 ADAARN CC(C)c1cc(=O)cc[nH]1 44118678 343260481 /nfs/dbraw/zinc/26/04/81/343260481.db2.gz CKPSUTAKOGJLPU-UHFFFAOYSA-N 0 0 137.182 1.498 50 0 ADAARN Cc1cc(N)nc(C2CC2)n1 44119416 343260492 /nfs/dbraw/zinc/26/04/92/343260492.db2.gz PYDUXMHSXQGCQQ-UHFFFAOYSA-N 0 0 149.197 1.245 50 0 ADAARN Cc1nc(N)cc(C2CC2)n1 44119214 343260604 /nfs/dbraw/zinc/26/06/04/343260604.db2.gz TXJQTGKSJVQERW-UHFFFAOYSA-N 0 0 149.197 1.245 50 0 in-vitro ADAARN CN(N)Cc1ccccc1Cl 44124884 343260815 /nfs/dbraw/zinc/26/08/15/343260815.db2.gz LGLNPRCLOOTMFE-UHFFFAOYSA-N 0 0 170.643 1.646 50 0 ADAARN C[C@H](CN(C)N)c1ccccc1 44125484 343260964 /nfs/dbraw/zinc/26/09/64/343260964.db2.gz ZPEWGYIHJYQNTO-SECBINFHSA-N 0 0 164.252 1.596 50 0 ADAARN COC(=O)[C@H](C)C[C@@H]1CC[C@H](C)C1=O 44143808 343261279 /nfs/dbraw/zinc/26/12/79/343261279.db2.gz QTUCPEGKNZGRAP-YIZRAAEISA-N 0 0 198.262 1.801 50 0 ADAARN Cc1cc(C)c([S@@](N)=O)c(C)c1 44139410 343261328 /nfs/dbraw/zinc/26/13/28/343261328.db2.gz TYGCVPMEMBXPSM-GFCCVEGCSA-N 0 0 183.276 1.593 50 0 ADAARN Cc1cc(CO)cnc1C 44136379 343261368 /nfs/dbraw/zinc/26/13/68/343261368.db2.gz SMSDCRBZGFDBNU-UHFFFAOYSA-N 0 0 137.182 1.191 50 0 in-vitro ADAARN C[C@]1(O)C2C3CC=CCC2C3[C@]1(C)O 44143737 343261411 /nfs/dbraw/zinc/26/14/11/343261411.db2.gz VFOZYNUSFSSHGG-HRMDSCKTSA-N 0 0 194.274 1.330 50 0 ADAARN C[C@H](OCc1ccccc1)[C@@H](C)O 44191576 343261934 /nfs/dbraw/zinc/26/19/34/343261934.db2.gz VQEAOBYESZEWRQ-ZJUUUORDSA-N 0 0 180.247 1.973 50 0 in-vitro ADAARN Cc1cccc2c(CO)c[nH]c12 44199000 343261951 /nfs/dbraw/zinc/26/19/51/343261951.db2.gz UMXJDKDRSWZQEC-UHFFFAOYSA-N 0 0 161.204 1.969 50 0 ADAARN Cc1cccc([C@@H](C[NH3+])C(=O)[O-])c1 44196486 343261960 /nfs/dbraw/zinc/26/19/60/343261960.db2.gz WGIYXGRFNFORAJ-SECBINFHSA-N 0 0 179.219 1.122 50 0 ADAARN Cc1ccc([C@@H](C[NH3+])C(=O)[O-])cc1 44196447 343262077 /nfs/dbraw/zinc/26/20/77/343262077.db2.gz LLTZDCWOOVWORM-SECBINFHSA-N 0 0 179.219 1.122 50 0 ADAARN Cc1ccc([C@H](C[NH3+])C(=O)[O-])cc1 44196451 343262224 /nfs/dbraw/zinc/26/22/24/343262224.db2.gz LLTZDCWOOVWORM-VIFPVBQESA-N 0 0 179.219 1.122 50 0 ADAARN C[C@H](O)[C@H](C)OCc1ccccc1 44191573 343262232 /nfs/dbraw/zinc/26/22/32/343262232.db2.gz VQEAOBYESZEWRQ-UWVGGRQHSA-N 0 0 180.247 1.973 50 0 in-vitro ADAARN C[C@H](O)COc1cccc(F)c1 44213628 343262261 /nfs/dbraw/zinc/26/22/61/343262261.db2.gz MKZFMJYKQHJPQJ-ZETCQYMHSA-N 0 0 170.183 1.585 50 0 in-vitro ADAARN CC[C@H]1CCCC[C@H]1OCCO 44215508 343262361 /nfs/dbraw/zinc/26/23/61/343262361.db2.gz BFRSQRSQTOIYFX-VHSXEESVSA-N 0 0 172.268 1.964 50 0 in-vitro ADAARN CC[C@H]1CCCC[C@@H]1OCCO 44215502 343262562 /nfs/dbraw/zinc/26/25/62/343262562.db2.gz BFRSQRSQTOIYFX-UWVGGRQHSA-N 0 0 172.268 1.964 50 0 in-vitro ADAARN Cc1nc(N)cc(C(C)(C)C)n1 44262530 343263085 /nfs/dbraw/zinc/26/30/85/343263085.db2.gz BVVMZMZUCSUOTK-UHFFFAOYSA-N 0 0 165.240 1.665 50 0 in-vitro ADAARN NC(=O)/C=C\c1ccc(F)c(Cl)c1 44258750 343263140 /nfs/dbraw/zinc/26/31/40/343263140.db2.gz AHLRJSRVBRGHLF-RQOWECAXSA-N 0 0 199.612 1.978 50 0 ADAARN Cc1[nH]nc(N)c1CC(C)C 44419195 343265551 /nfs/dbraw/zinc/26/55/51/343265551.db2.gz ZRAYBCXBSHMAKB-UHFFFAOYSA-N 0 0 153.229 1.499 50 0 in-vitro ADAARN CCc1c(C)nc2ncnn2c1Cl 44494082 343266614 /nfs/dbraw/zinc/26/66/14/343266614.db2.gz TWMIAIOQGKGLKF-UHFFFAOYSA-N 0 0 196.641 1.649 50 0 ADAARN Cc1nc2ncnn2c(Cl)c1C 44494081 343266644 /nfs/dbraw/zinc/26/66/44/343266644.db2.gz RPHBQCUEWQSJTD-UHFFFAOYSA-N 0 0 182.614 1.395 50 0 in-vitro ADAARN CC1(C)CCC(=O)[C@H]2O[C@H]21 44495144 343266961 /nfs/dbraw/zinc/26/69/61/343266961.db2.gz FUQGQRHDOMRUAA-RNFRBKRXSA-N 0 0 140.182 1.143 50 0 ADAARN CC1(C)CCC(=O)[C@@H]2O[C@@H]21 44495142 343266998 /nfs/dbraw/zinc/26/69/98/343266998.db2.gz FUQGQRHDOMRUAA-BQBZGAKWSA-N 0 0 140.182 1.143 50 0 ADAARN CC[C@H](NC)C(=O)OC(C)(C)C 44626749 343267420 /nfs/dbraw/zinc/26/74/20/343267420.db2.gz WGYAGNZRMFICLQ-ZETCQYMHSA-N 0 0 173.256 1.326 50 0 ADAARN Cc1cccc2c1C(=O)CCO2 44603721 343267667 /nfs/dbraw/zinc/26/76/67/343267667.db2.gz ZFVQMWINGWSVPO-UHFFFAOYSA-N 0 0 162.188 1.960 50 0 in-vitro ADAARN Cc1cc2[nH]c(=O)oc2cc1C 44672051 343267707 /nfs/dbraw/zinc/26/77/07/343267707.db2.gz PBGNFASEMRNOAJ-UHFFFAOYSA-N 0 0 163.176 1.738 50 0 in-vitro ADAARN CC[C@@H](NC)C(=O)OC(C)(C)C 44626751 343267746 /nfs/dbraw/zinc/26/77/46/343267746.db2.gz WGYAGNZRMFICLQ-SSDOTTSWSA-N 0 0 173.256 1.326 50 0 ADAARN Cc1ccnc2[nH]cc(C=O)c12 44712649 343267976 /nfs/dbraw/zinc/26/79/76/343267976.db2.gz QJEXQKGGKYDWCI-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN Cc1cccc2c(N)n[nH]c12 44699934 343268061 /nfs/dbraw/zinc/26/80/61/343268061.db2.gz JYTHNNWTAZPKPW-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN CNC(=O)CCOc1ccc(F)cc1 44676427 343268117 /nfs/dbraw/zinc/26/81/17/343268117.db2.gz IJCKIKKCJOAPAB-UHFFFAOYSA-N 0 0 197.209 1.341 50 0 ADAARN Cc1cncc2[nH]ccc12 44712726 343268315 /nfs/dbraw/zinc/26/83/15/343268315.db2.gz XAARYQDTXBRXAA-UHFFFAOYSA-N 0 0 132.166 1.871 50 0 in-vitro ADAARN COc1cc2[nH]c(C)cc2cn1 44713131 343268730 /nfs/dbraw/zinc/26/87/30/343268730.db2.gz PSDIZGJRWIDBJY-UHFFFAOYSA-N 0 0 162.192 1.880 50 0 ADAARN Cc1cc(N)ccc1C(=O)NC(C)C 44748010 343268866 /nfs/dbraw/zinc/26/88/66/343268866.db2.gz VFIAELQDQLKBQL-UHFFFAOYSA-N 0 0 192.262 1.715 50 0 in-vitro ADAARN Cc1ccc(F)cc1C(N)=S 44960013 343270099 /nfs/dbraw/zinc/27/00/99/343270099.db2.gz DDWCADLLCQVIOK-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN Cc1ccc(C(N)=S)c(F)c1 44960010 343270082 /nfs/dbraw/zinc/27/00/82/343270082.db2.gz VKGRYBDYNCGUJT-UHFFFAOYSA-N 0 0 169.224 1.768 50 0 ADAARN Cc1cc(O)c(Cl)cc1N 44831179 343270118 /nfs/dbraw/zinc/27/01/18/343270118.db2.gz QPVZPORQYZKIRM-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 ADAARN Cc1ncnc2[nH]ccc12 44832045 343270225 /nfs/dbraw/zinc/27/02/25/343270225.db2.gz QWIAHMVNMONKCU-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN CCc1ccc(N)c(F)c1 44857563 343270231 /nfs/dbraw/zinc/27/02/31/343270231.db2.gz CORZDGJEVGIUAR-UHFFFAOYSA-N 0 0 139.173 1.970 50 0 in-vitro ADAARN Cc1cc(Cl)ccc1C(N)=O 44830805 343270247 /nfs/dbraw/zinc/27/02/47/343270247.db2.gz VRVMBIZATLJJFO-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 ADAARN Cc1ccc(N)c(-n2cnnc2)c1C 44965582 343270267 /nfs/dbraw/zinc/27/02/67/343270267.db2.gz WGMCLWHDGAJITQ-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN C[C@@]12C=C[C@@](C)(C=CCC1)S2(=O)=O 45027856 343270469 /nfs/dbraw/zinc/27/04/69/343270469.db2.gz ZYYGYQPGUSTHMG-ZJUUUORDSA-N 0 0 198.287 1.838 50 0 ADAARN CN1C(=O)[C@]2(C)C=CC=C[C@@]12C 45027741 343270480 /nfs/dbraw/zinc/27/04/80/343270480.db2.gz XOHPBTCFDIRFID-VHSXEESVSA-N 0 0 163.220 1.349 50 0 ADAARN CN1C(=O)[C@H]2CCC=CCC[C@@H]21 45027681 343270488 /nfs/dbraw/zinc/27/04/88/343270488.db2.gz KMMWDBIELHXQQH-IUCAKERBSA-N 0 0 165.236 1.573 50 0 ADAARN CN1C(=O)[C@@]2(C)C=CC=C[C@@]12C 45027742 343270513 /nfs/dbraw/zinc/27/05/13/343270513.db2.gz XOHPBTCFDIRFID-NXEZZACHSA-N 0 0 163.220 1.349 50 0 ADAARN CC1=C[C@H](C)[C@H]2C(=O)N[C@@]2(C)C1 45027690 343270524 /nfs/dbraw/zinc/27/05/24/343270524.db2.gz GLKFDURQETVZTJ-NRPADANISA-N 0 0 165.236 1.477 50 0 ADAARN C[C@H]1C[C@H](c2ccccc2)S1(=O)=O 45027604 343270526 /nfs/dbraw/zinc/27/05/26/343270526.db2.gz JGZPRGOJZMJWCW-WCBMZHEXSA-N 0 0 196.271 1.935 50 0 ADAARN CCC1=CC=C[C@H](CC)C(=O)N1 45027582 343270536 /nfs/dbraw/zinc/27/05/36/343270536.db2.gz RGYKWJOCGFLDGA-QMMMGPOBSA-N 0 0 165.236 1.993 50 0 ADAARN CCC1=CC=C[C@@H](CC)C(=O)N1 45027581 343270545 /nfs/dbraw/zinc/27/05/45/343270545.db2.gz RGYKWJOCGFLDGA-MRVPVSSYSA-N 0 0 165.236 1.993 50 0 ADAARN C[C@H]1C[C@@H](c2ccccc2)S1(=O)=O 45027606 343270554 /nfs/dbraw/zinc/27/05/54/343270554.db2.gz JGZPRGOJZMJWCW-WPRPVWTQSA-N 0 0 196.271 1.935 50 0 ADAARN CC1=CC=C2CCC[C@H]2C(=O)N1 45027621 343270580 /nfs/dbraw/zinc/27/05/80/343270580.db2.gz WKCCFVUFSDJHDF-SECBINFHSA-N 0 0 163.220 1.747 50 0 ADAARN CN1C(=O)[C@H]2CCC=CCC[C@H]21 45027679 343270592 /nfs/dbraw/zinc/27/05/92/343270592.db2.gz KMMWDBIELHXQQH-DTWKUNHWSA-N 0 0 165.236 1.573 50 0 ADAARN CC1=CC=C2CCC[C@@H]2C(=O)N1 45027620 343270621 /nfs/dbraw/zinc/27/06/21/343270621.db2.gz WKCCFVUFSDJHDF-VIFPVBQESA-N 0 0 163.220 1.747 50 0 ADAARN Cc1ccc(-c2cncnc2)nc1 45028436 343270628 /nfs/dbraw/zinc/27/06/28/343270628.db2.gz PGAVIGGXUMBGLX-UHFFFAOYSA-N 0 0 171.203 1.847 50 0 ADAARN C[C@@]12C=CC=C[C@@](C)(CC1)S2(=O)=O 45027853 343270636 /nfs/dbraw/zinc/27/06/36/343270636.db2.gz WVFUPNAGBZBYRV-AOOOYVTPSA-N 0 0 198.287 1.838 50 0 ADAARN C[C@]12C=CC=C[C@](C)(C=C1)S2(=O)=O 45027851 343270639 /nfs/dbraw/zinc/27/06/39/343270639.db2.gz ABDIBUHOTINJMO-AOOOYVTPSA-N 0 0 196.271 1.614 50 0 ADAARN CC1(C)NC(=O)[C@@]2(C)C[C@@]12C 45070271 343270769 /nfs/dbraw/zinc/27/07/69/343270769.db2.gz KLLCTGRQBPVHLQ-BDAKNGLRSA-N 0 0 153.225 1.311 50 0 ADAARN C[C@]1(CO)CCCCC1=O 45070441 343270777 /nfs/dbraw/zinc/27/07/77/343270777.db2.gz DZDMVKOFZZKCSM-MRVPVSSYSA-N 0 0 142.198 1.128 50 0 ADAARN C[C@H]1C(=O)NC(=O)c2ccccc21 45068483 343270797 /nfs/dbraw/zinc/27/07/97/343270797.db2.gz BGDGIJFKHZEBGN-ZCFIWIBFSA-N 0 0 175.187 1.060 50 0 in-vitro ADAARN C[C@]12CC=CC[C@]1(C)C(=O)N2 45069684 343270860 /nfs/dbraw/zinc/27/08/60/343270860.db2.gz OUWRPGVSULMWOC-BDAKNGLRSA-N 0 0 151.209 1.231 50 0 ADAARN CC[C@@]1(C)C=NN=C1C 45070235 343270951 /nfs/dbraw/zinc/27/09/51/343270951.db2.gz HZZSZZGBGFCJPG-ZETCQYMHSA-N 0 0 124.187 1.863 50 0 ADAARN CC(C)S(=O)(=O)NC(C)(C)C 45069339 343270933 /nfs/dbraw/zinc/27/09/33/343270933.db2.gz SPPRQKZBBWDWEH-UHFFFAOYSA-N 0 0 179.285 1.113 50 0 ADAARN C[C@H]1C[C@H](C)C(=O)N[C@H](C)C1 45069098 343270942 /nfs/dbraw/zinc/27/09/42/343270942.db2.gz OBQXZLRIIFQCFX-BIIVOSGPSA-N 0 0 155.241 1.557 50 0 ADAARN CC1=C(C)[C@H]2OC(=O)O[C@H]12 45070262 343270947 /nfs/dbraw/zinc/27/09/47/343270947.db2.gz OQMYKOVDKIETBE-PHDIDXHHSA-N 0 0 140.138 1.240 50 0 ADAARN CC1(CC[C@@H]2CCC(=O)C2)OCCO1 45071696 343271127 /nfs/dbraw/zinc/27/11/27/343271127.db2.gz KVAFYJDYGKFTGJ-VIFPVBQESA-N 0 0 198.262 1.899 50 0 ADAARN [NH3+][C@@H]1C=CCCCC[C@H]1C(=O)[O-] 45074628 343271172 /nfs/dbraw/zinc/27/11/72/343271172.db2.gz YCJMQQKIVRVQJT-HTQZYQBOSA-N 0 0 169.224 1.145 50 0 ADAARN C[C@H](O)C1C2CC=CCC1C2[C@H](C)O 45072008 343271275 /nfs/dbraw/zinc/27/12/75/343271275.db2.gz QKNPUDLSRURODS-VJJPLPIASA-N 0 0 196.290 1.576 50 0 ADAARN Cc1cc2nc(CO)n(C)c2cc1C 45206639 343271526 /nfs/dbraw/zinc/27/15/26/343271526.db2.gz QDVQGBDARQNMOI-UHFFFAOYSA-N 0 0 190.246 1.682 50 0 ADAARN CCn1c(C=O)nc(C)c1C 45205781 343271614 /nfs/dbraw/zinc/27/16/14/343271614.db2.gz HUTUMGFHNREECE-UHFFFAOYSA-N 0 0 152.197 1.332 50 0 ADAARN Cc1nc(Cl)sc1C=O 45206731 343271636 /nfs/dbraw/zinc/27/16/36/343271636.db2.gz BQAYCEGMJWKEAK-UHFFFAOYSA-N 0 0 161.613 1.917 50 0 ADAARN Cc1nc(C=O)sc1C 45205762 343271702 /nfs/dbraw/zinc/27/17/02/343271702.db2.gz RRBIYJOEJILQJE-UHFFFAOYSA-N 0 0 141.195 1.572 50 0 in-vitro ADAARN CC(F)(F)Cl 45329281 343271885 /nfs/dbraw/zinc/27/18/85/343271885.db2.gz BHNZEZWIUMJCGF-UHFFFAOYSA-N 0 0 100.495 1.838 50 0 ADAARN Cc1nc2cc[nH]cc-2c1C=O 45328846 343272031 /nfs/dbraw/zinc/27/20/31/343272031.db2.gz PKWZGJKTZOKXLY-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN CCc1cncc(C=O)c1 45787142 343272038 /nfs/dbraw/zinc/27/20/38/343272038.db2.gz BCAZDFGRWQVGFI-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 ADAARN CCCC(C[NH3+])(CCC)C(=O)[O-] 50954417 343287156 /nfs/dbraw/zinc/28/71/56/343287156.db2.gz SLVWPVNFBCERMA-UHFFFAOYSA-N 0 0 173.256 1.616 50 0 ADAARN CC(F)(F)F 45329277 343272195 /nfs/dbraw/zinc/27/21/95/343272195.db2.gz UJPMYEOUBPIPHQ-UHFFFAOYSA-N 0 0 84.040 1.569 50 0 ADAARN Cc1ncc2c(F)cc(N)cc2n1 45796204 343272465 /nfs/dbraw/zinc/27/24/65/343272465.db2.gz CGXAUKJTMJFEQA-UHFFFAOYSA-N 0 0 177.182 1.660 50 0 ADAARN Cc1noc(-c2ccc[nH]2)n1 45893683 343272726 /nfs/dbraw/zinc/27/27/26/343272726.db2.gz HIJZWJJMYXEOSH-UHFFFAOYSA-N 0 0 149.153 1.373 50 0 ADAARN CCn1[nH]c(C)c2nncc1-2 45921152 343272783 /nfs/dbraw/zinc/27/27/83/343272783.db2.gz HWHYWCSJLQLFTG-UHFFFAOYSA-N 0 0 150.185 1.088 50 0 ADAARN C[C@H](NCC(F)F)c1ccn(C)n1 47474229 343273106 /nfs/dbraw/zinc/27/31/06/343273106.db2.gz YFOPOAQPULRYGU-LURJTMIESA-N 0 0 189.209 1.336 50 0 ADAARN CC(C)[C@]1(C)CNC(=O)C1 47218699 343273107 /nfs/dbraw/zinc/27/31/07/343273107.db2.gz GFEZYKGTSSAURX-QMMMGPOBSA-N 0 0 141.214 1.169 50 0 ADAARN Cc1ccncc1C(N)=S 47478144 343273108 /nfs/dbraw/zinc/27/31/08/343273108.db2.gz WDIPQCJUEWOCJT-UHFFFAOYSA-N 0 0 152.222 1.024 50 0 ADAARN CCc1c(C)nn([C@H](C)C(N)=O)c1C 47218800 343273202 /nfs/dbraw/zinc/27/32/02/343273202.db2.gz NSMFDRKRMIFBPE-MRVPVSSYSA-N 0 0 195.266 1.109 50 0 ADAARN CCc1c(C)nn([C@@H](C)C(N)=O)c1C 47218799 343273304 /nfs/dbraw/zinc/27/33/04/343273304.db2.gz NSMFDRKRMIFBPE-QMMMGPOBSA-N 0 0 195.266 1.109 50 0 ADAARN Cc1nn(C)cc1CNCC(F)F 47474238 343273308 /nfs/dbraw/zinc/27/33/08/343273308.db2.gz XMELFOSECYMAMB-UHFFFAOYSA-N 0 0 189.209 1.083 50 0 ADAARN Cc1ccnn1-c1ccccn1 48218356 343273484 /nfs/dbraw/zinc/27/34/84/343273484.db2.gz COTNQJPITRTSCQ-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 in-vitro ADAARN Cc1c(N)cnn1-c1ccccc1 48218382 343273889 /nfs/dbraw/zinc/27/38/89/343273889.db2.gz WKNBWNUOHCWCAJ-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 in-vitro ADAARN CCc1nc(SC(C)C)n[nH]1 48343258 343273899 /nfs/dbraw/zinc/27/38/99/343273899.db2.gz XOFFKDLLIONCSQ-UHFFFAOYSA-N 0 0 171.269 1.868 50 0 ADAARN C[C@H](Sc1ccccn1)C(N)=O 48343931 343273990 /nfs/dbraw/zinc/27/39/90/343273990.db2.gz WKMKLNSLFHHXGQ-LURJTMIESA-N 0 0 182.248 1.048 50 0 ADAARN CCc1nc([C@@H]2CCCCN2)no1 48285385 343273993 /nfs/dbraw/zinc/27/39/93/343273993.db2.gz JTINBOGNUWUGGZ-ZETCQYMHSA-N 0 0 181.239 1.447 50 0 in-vitro ADAARN Cc1c(N)cnn1-c1ccc(F)cc1 48218399 343274029 /nfs/dbraw/zinc/27/40/29/343274029.db2.gz DXRYXJMJPUZLMW-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN CNC(=O)c1cn2ccc(C)cc2n1 48312783 343274033 /nfs/dbraw/zinc/27/40/33/343274033.db2.gz QLQJZVOGKLNBGH-UHFFFAOYSA-N 0 0 189.218 1.002 50 0 ADAARN CN(C)C(=O)c1cnn(C(C)(C)C)c1 48343651 343274077 /nfs/dbraw/zinc/27/40/77/343274077.db2.gz PUOMSWHOQIRHSO-UHFFFAOYSA-N 0 0 195.266 1.340 50 0 ADAARN CCc1nc([C@H]2CCCCN2)no1 48285387 343274257 /nfs/dbraw/zinc/27/42/57/343274257.db2.gz JTINBOGNUWUGGZ-SSDOTTSWSA-N 0 0 181.239 1.447 50 0 in-vitro ADAARN Cc1nnc(CN2CCC(C)CC2)o1 48343584 343274271 /nfs/dbraw/zinc/27/42/71/343274271.db2.gz ZAEYMQLZROSZFS-UHFFFAOYSA-N 0 0 195.266 1.610 50 0 ADAARN Cc1nnc([C@H](N)c2ccccc2)[nH]1 48630532 343274914 /nfs/dbraw/zinc/27/49/14/343274914.db2.gz QZLDMIKJDRTBCH-SECBINFHSA-N 0 0 188.234 1.161 50 0 in-vitro ADAARN CC(C)Oc1cc(Cl)ncn1 48630969 343274976 /nfs/dbraw/zinc/27/49/76/343274976.db2.gz RQWKDAIBLSRPIC-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 ADAARN C[C@H](N)C(=O)OC1CCCCC1 48632113 343275120 /nfs/dbraw/zinc/27/51/20/343275120.db2.gz BYAGYQXRLBVKTP-ZETCQYMHSA-N 0 0 171.240 1.210 50 0 ADAARN Cc1ccc(C)c(CS(N)(=O)=O)c1 49257069 343275115 /nfs/dbraw/zinc/27/51/15/343275115.db2.gz CCCUCYFIXUXQDL-UHFFFAOYSA-N 0 0 199.275 1.092 50 0 in-vitro ADAARN CCc1nnc(CC(F)(F)F)[nH]1 48630751 343275135 /nfs/dbraw/zinc/27/51/35/343275135.db2.gz PLOKFVJEYIEYLG-UHFFFAOYSA-N 0 0 179.145 1.472 50 0 in-vitro ADAARN Cc1nnc([C@@H](N)c2ccccc2)[nH]1 48630533 343275222 /nfs/dbraw/zinc/27/52/22/343275222.db2.gz QZLDMIKJDRTBCH-VIFPVBQESA-N 0 0 188.234 1.161 50 0 in-vitro ADAARN C[C@H]([NH2+][C@@H](C)c1ccccc1)C(=O)[O-] 49353070 343275395 /nfs/dbraw/zinc/27/53/95/343275395.db2.gz BRRAMKXUBQCNIZ-IUCAKERBSA-N 0 0 193.246 1.810 50 0 ADAARN C[C@H]([NH2+][C@H](C)C(=O)[O-])c1ccccc1 49353077 343275406 /nfs/dbraw/zinc/27/54/06/343275406.db2.gz BRRAMKXUBQCNIZ-DTWKUNHWSA-N 0 0 193.246 1.810 50 0 ADAARN Cc1cc2n(n1)CCCN2 49454028 343275605 /nfs/dbraw/zinc/27/56/05/343275605.db2.gz YPLDOUXBCHDJMW-UHFFFAOYSA-N 0 0 137.186 1.007 50 0 ADAARN Cc1cc(C(F)(F)F)ncc1N 49581971 343275961 /nfs/dbraw/zinc/27/59/61/343275961.db2.gz GLJGKHHMJXKHPG-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN Cc1ncc(N)nc1Br 49582208 343275968 /nfs/dbraw/zinc/27/59/68/343275968.db2.gz LRZBSKCGVMDZHW-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN Cc1[nH]nc(C=O)c1Cl 49584989 343276042 /nfs/dbraw/zinc/27/60/42/343276042.db2.gz CWDZFQGMGASNOB-UHFFFAOYSA-N 0 0 144.561 1.184 50 0 in-vitro ADAARN Cc1nccnc1C(F)(F)F 49581120 343276057 /nfs/dbraw/zinc/27/60/57/343276057.db2.gz VUPRXJGQBKPZNW-UHFFFAOYSA-N 0 0 162.114 1.804 50 0 ADAARN CCCC1(C(=O)[O-])CC[NH2+]CC1 49584937 343276059 /nfs/dbraw/zinc/27/60/59/343276059.db2.gz NRBRYBMTNCETLK-UHFFFAOYSA-N 0 0 171.240 1.241 50 0 in-vitro ADAARN Cc1cc(N)c2c(c1)CCC(=O)N2 49584909 343276098 /nfs/dbraw/zinc/27/60/98/343276098.db2.gz UYBTVPUMRGXSHO-UHFFFAOYSA-N 0 0 176.219 1.462 50 0 in-vitro ADAARN Cc1ccc(-c2nnc(CN)o2)s1 49582261 343276144 /nfs/dbraw/zinc/27/61/44/343276144.db2.gz CBIFZXYCIIEHBM-UHFFFAOYSA-N 0 0 195.247 1.565 50 0 ADAARN CCC(=O)N1CCSC1=S 49805248 343276496 /nfs/dbraw/zinc/27/64/96/343276496.db2.gz PFGBSLBKUIMZLZ-UHFFFAOYSA-N 0 0 175.278 1.257 50 0 ADAARN CN(CCO)c1ccc(F)cc1 49804946 343276547 /nfs/dbraw/zinc/27/65/47/343276547.db2.gz ONMHYUAGICGEOY-UHFFFAOYSA-N 0 0 169.199 1.254 50 0 ADAARN Cc1ccc(Cl)cc1C(N)=O 49804962 343276563 /nfs/dbraw/zinc/27/65/63/343276563.db2.gz FSBZFVCIKUIIMT-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 in-vitro ADAARN CC(C)c1ccc(OC(=O)CN)cc1 49807134 343276889 /nfs/dbraw/zinc/27/68/89/343276889.db2.gz LYQFJKIPKWPADZ-UHFFFAOYSA-N 0 0 193.246 1.674 50 0 ADAARN CCc1cccc(OC(=O)CN)c1 49805526 343276939 /nfs/dbraw/zinc/27/69/39/343276939.db2.gz XLQZUDVLASDQNI-UHFFFAOYSA-N 0 0 179.219 1.113 50 0 ADAARN Cc1cccnc1[C@H](C)O 49850078 343277274 /nfs/dbraw/zinc/27/72/74/343277274.db2.gz IOJACGZRBVGLNH-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 ADAARN CC1(C)CC(=O)c2cncnc2C1 50093902 343277832 /nfs/dbraw/zinc/27/78/32/343277832.db2.gz IKLDTAXTEONBQY-UHFFFAOYSA-N 0 0 176.219 1.632 50 0 in-vitro ADAARN CC(C)c1ncc(Cl)c(C(N)=O)n1 50121209 343278846 /nfs/dbraw/zinc/27/88/46/343278846.db2.gz PCWKLVQVDIXCTG-UHFFFAOYSA-N 0 0 199.641 1.352 50 0 in-vitro ADAARN CCc1nc(C)c(N)s1 50308259 343281423 /nfs/dbraw/zinc/28/14/23/343281423.db2.gz LRLPCRMIUKNMEN-UHFFFAOYSA-N 0 0 142.227 1.596 50 0 in-vitro ADAARN Cc1nc2c(s1)[C@@H](O)CCC2 50330819 343281686 /nfs/dbraw/zinc/28/16/86/343281686.db2.gz VRMWSMYTTSJLHI-ZETCQYMHSA-N 0 0 169.249 1.821 50 0 in-vitro ADAARN Cc1nc2c(s1)[C@H](O)CCC2 50330818 343281746 /nfs/dbraw/zinc/28/17/46/343281746.db2.gz VRMWSMYTTSJLHI-SSDOTTSWSA-N 0 0 169.249 1.821 50 0 in-vitro ADAARN C[C@H](O)C1=CCCCC1 50328848 343281812 /nfs/dbraw/zinc/28/18/12/343281812.db2.gz FAYUSHUTMRYHAD-ZETCQYMHSA-N 0 0 126.199 1.868 50 0 ADAARN Cc1ccc(CS(N)(=O)=O)c(C)c1 50349980 343282203 /nfs/dbraw/zinc/28/22/03/343282203.db2.gz STMXWWVAWAONFA-UHFFFAOYSA-N 0 0 199.275 1.092 50 0 in-vitro ADAARN CC[C@@H](c1ccccc1)S(N)(=O)=O 50350387 343282207 /nfs/dbraw/zinc/28/22/07/343282207.db2.gz PMOTYADHFATPGX-VIFPVBQESA-N 0 0 199.275 1.426 50 0 in-vitro ADAARN CC(C)c1cc(C=O)n[nH]1 50478833 343283331 /nfs/dbraw/zinc/28/33/31/343283331.db2.gz SSTDIGBIYSTOET-UHFFFAOYSA-N 0 0 138.170 1.346 50 0 ADAARN Cc1cc(C=O)ccc1-n1cncn1 50545099 343284323 /nfs/dbraw/zinc/28/43/23/343284323.db2.gz OOZQBLQAOVWUGK-UHFFFAOYSA-N 0 0 187.202 1.388 50 0 in-vitro ADAARN Cc1cc(C=O)ccc1-n1cccn1 50545098 343284401 /nfs/dbraw/zinc/28/44/01/343284401.db2.gz RVNXXZWAXRPCEI-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN Cc1cc(C=O)ccc1-n1ccnc1 50545100 343284502 /nfs/dbraw/zinc/28/45/02/343284502.db2.gz OTCAGVCPNNZKRU-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN Cc1cc(-n2ccnc2)ccc1C=O 50575422 343284731 /nfs/dbraw/zinc/28/47/31/343284731.db2.gz SGYGODVXSYCHSU-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN Cc1cc(-n2ccnc2)ccc1CO 50583663 343285209 /nfs/dbraw/zinc/28/52/09/343285209.db2.gz IDFNSKGQDLMACN-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 in-vitro ADAARN CCn1ccnc1Br 50607546 343285488 /nfs/dbraw/zinc/28/54/88/343285488.db2.gz KRTIATFLKKNABS-UHFFFAOYSA-N 0 0 175.029 1.666 50 0 in-vitro ADAARN CCc1ccc([C@@H](O)C(=O)OC)cc1 50974344 343287026 /nfs/dbraw/zinc/28/70/26/343287026.db2.gz YNSBTOBMCGPQIQ-SNVBAGLBSA-N 0 0 194.230 1.455 50 0 ADAARN CCCCC[C@H](O)C(=O)OC 50974290 343287047 /nfs/dbraw/zinc/28/70/47/343287047.db2.gz ZKBFAXBOTWDLBL-ZETCQYMHSA-N 0 0 160.213 1.101 50 0 in-vitro ADAARN CCCCC[C@@H](O)C(=O)OC 50974293 343287049 /nfs/dbraw/zinc/28/70/49/343287049.db2.gz ZKBFAXBOTWDLBL-SSDOTTSWSA-N 0 0 160.213 1.101 50 0 in-vitro ADAARN CNC(=O)c1cccc2c1NCCC2 50957551 343287138 /nfs/dbraw/zinc/28/71/38/343287138.db2.gz PZZBMPKRGQHGNB-UHFFFAOYSA-N 0 0 190.246 1.404 50 0 ADAARN C=CC(=O)NCc1ccc(F)cc1F 51017651 343287707 /nfs/dbraw/zinc/28/77/07/343287707.db2.gz OJHUZWVXNBQLEU-UHFFFAOYSA-N 0 0 197.184 1.767 50 0 ADAARN CC[C@H](C)C(=N)OC 51690514 343291749 /nfs/dbraw/zinc/29/17/49/343291749.db2.gz PXBHHCIQWIFYSI-YFKPBYRVSA-N 0 0 115.176 1.656 50 0 ADAARN C[C@H](O)CN(C)C(=O)OC(C)(C)C 51817981 343293818 /nfs/dbraw/zinc/29/38/18/343293818.db2.gz ROQKPIPQWREQCV-ZETCQYMHSA-N 0 0 189.255 1.234 50 0 in-vitro ADAARN Cc1ncn(-c2ccc(N)cn2)c1C 51925460 343296225 /nfs/dbraw/zinc/29/62/25/343296225.db2.gz DGRSISJZUPZHPS-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN Cc1cc(N)n(CC2CCOCC2)n1 52178667 343301953 /nfs/dbraw/zinc/30/19/53/343301953.db2.gz NSNXHPJZQXXRON-UHFFFAOYSA-N 0 0 195.266 1.200 50 0 ADAARN Cc1ccccc1-n1cc(CO)nn1 52221443 343302653 /nfs/dbraw/zinc/30/26/53/343302653.db2.gz QTJUUGNDIUSRTF-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 in-vitro ADAARN Cc1cccc(-n2cc(CO)nn2)c1 52221306 343302681 /nfs/dbraw/zinc/30/26/81/343302681.db2.gz IMLNWVOSWXQXDJ-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 ADAARN Cc1ccc2c(c1)C(=O)[C@@H](N)CS2 52534200 343306015 /nfs/dbraw/zinc/30/60/15/343306015.db2.gz LJTIESBIHMPORZ-QMMMGPOBSA-N 0 0 193.271 1.611 50 0 ADAARN Cc1ccc2c(c1)C(=O)[C@H](N)CS2 52534198 343306234 /nfs/dbraw/zinc/30/62/34/343306234.db2.gz LJTIESBIHMPORZ-MRVPVSSYSA-N 0 0 193.271 1.611 50 0 ADAARN Cc1cc(-n2ccnc2)nc(Cl)n1 52815116 343307275 /nfs/dbraw/zinc/30/72/75/343307275.db2.gz QTSVNYIDXALXDG-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN CC(C)Nc1cccnn1 52815824 343307293 /nfs/dbraw/zinc/30/72/93/343307293.db2.gz BXOUERBETVRQKV-UHFFFAOYSA-N 0 0 137.186 1.297 50 0 in-vitro ADAARN Cc1cc(-n2cccn2)nc(Cl)n1 52815112 343307447 /nfs/dbraw/zinc/30/74/47/343307447.db2.gz CGPYUTMQEZZTPL-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1cc(N)cnc1OC(C)C 52813668 343307479 /nfs/dbraw/zinc/30/74/79/343307479.db2.gz NXDNQXOKILIMDK-UHFFFAOYSA-N 0 0 166.224 1.759 50 0 in-vitro ADAARN Cc1ccc(CNC#N)cc1 52832219 343307876 /nfs/dbraw/zinc/30/78/76/343307876.db2.gz AORXOALXSRJQEW-UHFFFAOYSA-N 0 0 146.193 1.566 50 0 ADAARN N#CNCCc1ccc(Cl)cc1 52832645 343308494 /nfs/dbraw/zinc/30/84/94/343308494.db2.gz GMFYSQKUYSDJLD-UHFFFAOYSA-N 0 0 180.638 1.953 50 0 ADAARN Cc1nc(Cl)cc(-n2ccnc2)n1 52837592 343310509 /nfs/dbraw/zinc/31/05/09/343310509.db2.gz FGEXTPIVWVLXMW-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 in-vitro ADAARN Cc1ccc(N)c(C(=O)N(C)C)c1 53000054 343312044 /nfs/dbraw/zinc/31/20/44/343312044.db2.gz ZJSZIIIESSNAIO-UHFFFAOYSA-N 0 0 178.235 1.279 50 0 in-vitro ADAARN CC[C@@H](O)Cc1ccncc1 53134147 343312965 /nfs/dbraw/zinc/31/29/65/343312965.db2.gz MBOGGZOXAQTIJI-SECBINFHSA-N 0 0 151.209 1.395 50 0 in-vitro ADAARN CC(C)c1nnc2n1CCN[C@H]2C 53710737 343315137 /nfs/dbraw/zinc/31/51/37/343315137.db2.gz PQTBEXHIKUVLSH-ZETCQYMHSA-N 0 0 180.255 1.066 50 0 in-vitro ADAARN C[C@H](O)Cc1ccsc1 53784415 343316687 /nfs/dbraw/zinc/31/66/87/343316687.db2.gz TZNKFBAAGCSCIX-LURJTMIESA-N 0 0 142.223 1.671 50 0 in-vitro ADAARN Cn1cc(C=O)c(C2CCCC2)n1 54078033 343317497 /nfs/dbraw/zinc/31/74/97/343317497.db2.gz GHQGKTGUNDFKTG-UHFFFAOYSA-N 0 0 178.235 1.890 50 0 ADAARN CNC(=O)c1cccc(F)c1F 54188656 343319778 /nfs/dbraw/zinc/31/97/78/343319778.db2.gz HIYDOOYADAKGDQ-UHFFFAOYSA-N 0 0 171.146 1.324 50 0 ADAARN Cc1cc(N)nn1-c1ccc(F)cc1 54404730 343323403 /nfs/dbraw/zinc/32/34/03/343323403.db2.gz KVTPQQWGYTVBMR-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1cc(N)nn1-c1cccc(F)c1 54404749 343323464 /nfs/dbraw/zinc/32/34/64/343323464.db2.gz GJSGYDDOYGQOFM-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN CN(C)C(=O)c1ccc(N)c(F)c1 54405221 343323717 /nfs/dbraw/zinc/32/37/17/343323717.db2.gz MCPMJRMLRFMTDG-UHFFFAOYSA-N 0 0 182.198 1.110 50 0 ADAARN Cc1cn(-c2ccc(F)cc2)nc1N 54404849 343323836 /nfs/dbraw/zinc/32/38/36/343323836.db2.gz KLRSMXRQRPLQRY-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN CC(=O)c1cnn(CC(F)(F)F)c1 54716064 343327896 /nfs/dbraw/zinc/32/78/96/343327896.db2.gz DLCXGHUMNCIWRW-UHFFFAOYSA-N 0 0 192.140 1.648 50 0 ADAARN O=Cc1cnn(CC2CCOCC2)c1 54716191 343327944 /nfs/dbraw/zinc/32/79/44/343327944.db2.gz ALZXDFDORZDDCM-UHFFFAOYSA-N 0 0 194.234 1.122 50 0 ADAARN CCC(=O)c1cn[nH]c1 54741709 343328268 /nfs/dbraw/zinc/32/82/68/343328268.db2.gz KTBAKMGXIFCKHC-UHFFFAOYSA-N 0 0 124.143 1.002 50 0 in-vitro ADAARN O=Cc1ccnc(-c2ccccn2)n1 54791007 343329406 /nfs/dbraw/zinc/32/94/06/343329406.db2.gz BGBLDQHLXNRTCU-UHFFFAOYSA-N 0 0 185.186 1.351 50 0 ADAARN Cc1cc(Cl)nnc1C 54930889 343331338 /nfs/dbraw/zinc/33/13/38/343331338.db2.gz MFZWCOUQCKMXEJ-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN C[C@@H]1Oc2cc(F)cc(F)c2C1=O 54931954 343331965 /nfs/dbraw/zinc/33/19/65/343331965.db2.gz HMIVNCQIUPVSLX-BYPYZUCNSA-N 0 0 184.141 1.928 50 0 ADAARN CCc1nc(Cl)no1 54957027 343332229 /nfs/dbraw/zinc/33/22/29/343332229.db2.gz CMQGIGNDLDNZQM-UHFFFAOYSA-N 0 0 132.550 1.285 50 0 in-vitro ADAARN CCn1nc(Cl)nc1Cl 54957017 343332320 /nfs/dbraw/zinc/33/23/20/343332320.db2.gz KMAOLPYBDIZIES-UHFFFAOYSA-N 0 0 166.011 1.605 50 0 in-vitro ADAARN CCc1nc(Br)no1 54957025 343332368 /nfs/dbraw/zinc/33/23/68/343332368.db2.gz WBNVODTUMQHJMO-UHFFFAOYSA-N 0 0 177.001 1.395 50 0 in-vitro ADAARN Cc1ncc([C@@H](C)O)c(C)n1 54963274 343332620 /nfs/dbraw/zinc/33/26/20/343332620.db2.gz MUAMCVCEPUYULF-ZCFIWIBFSA-N 0 0 152.197 1.147 50 0 in-vitro ADAARN Cc1ncc([C@H](C)O)c(C)n1 54963275 343332729 /nfs/dbraw/zinc/33/27/29/343332729.db2.gz MUAMCVCEPUYULF-LURJTMIESA-N 0 0 152.197 1.147 50 0 in-vitro ADAARN Cc1cc(C)c2c(O)cc(=O)[nH]c2c1 55104565 343333720 /nfs/dbraw/zinc/33/37/20/343333720.db2.gz DZZWDEUEWCRJFK-UHFFFAOYSA-N 0 0 189.214 1.851 50 0 ADAARN Cc1nc(C[C@H](C)O)cs1 55294476 343335555 /nfs/dbraw/zinc/33/55/55/343335555.db2.gz GMMOREOOANXLQX-YFKPBYRVSA-N 0 0 157.238 1.375 50 0 ADAARN CCCCOC(=O)[C@@H]1CCC[C@H](C)N1 55501712 343336159 /nfs/dbraw/zinc/33/61/59/343336159.db2.gz SEYMEYGDCXZWRB-UWVGGRQHSA-N 0 0 199.294 1.860 50 0 ADAARN CCCCOC(=O)[C@H]1CCC[C@@H](C)N1 55501715 343336196 /nfs/dbraw/zinc/33/61/96/343336196.db2.gz SEYMEYGDCXZWRB-NXEZZACHSA-N 0 0 199.294 1.860 50 0 ADAARN CC1(C)C[C@H](O)c2cc(N)ccc21 57347019 343336530 /nfs/dbraw/zinc/33/65/30/343336530.db2.gz JLXSVICIDAARHB-JTQLQIEISA-N 0 0 177.247 1.984 50 0 in-vitro ADAARN CC1(C)C[C@@H](O)c2cc(N)ccc21 57347021 343336545 /nfs/dbraw/zinc/33/65/45/343336545.db2.gz JLXSVICIDAARHB-SNVBAGLBSA-N 0 0 177.247 1.984 50 0 in-vitro ADAARN CC[C@H](C)[C@@H](N)C(F)(F)F 57218868 343336632 /nfs/dbraw/zinc/33/66/32/343336632.db2.gz IIRLSLVVRQOEDF-CRCLSJGQSA-N 0 0 155.163 1.922 50 0 in-vitro ADAARN CC(C)c1nn(C)c(N(C)C)c1C=O 57217729 343336655 /nfs/dbraw/zinc/33/66/55/343336655.db2.gz SFTUSMHYANBCQA-UHFFFAOYSA-N 0 0 195.266 1.422 50 0 in-vitro ADAARN CC[C@H](C)[C@H](N)C(F)(F)F 57218866 343336710 /nfs/dbraw/zinc/33/67/10/343336710.db2.gz IIRLSLVVRQOEDF-WHFBIAKZSA-N 0 0 155.163 1.922 50 0 in-vitro ADAARN COCCNc1nccc(Cl)n1 57331237 343336721 /nfs/dbraw/zinc/33/67/21/343336721.db2.gz AGRBXJZVFKROKB-UHFFFAOYSA-N 0 0 187.630 1.188 50 0 in-vitro ADAARN Cc1cc2c(cc1C)C(=O)NCCC2 57936691 343338075 /nfs/dbraw/zinc/33/80/75/343338075.db2.gz KMGZWDOKYXUIIP-UHFFFAOYSA-N 0 0 189.258 1.979 50 0 ADAARN Cc1cc2c(cc1F)C(=O)NCCC2 57937298 343338194 /nfs/dbraw/zinc/33/81/94/343338194.db2.gz MEWICFARQVXYGM-UHFFFAOYSA-N 0 0 193.221 1.810 50 0 ADAARN CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@H]2O 57989250 343338569 /nfs/dbraw/zinc/33/85/69/343338569.db2.gz AYEOSGBMQHXVER-AZQAYCESSA-N 0 0 170.252 1.164 50 0 ADAARN Cc1nc2cc(O)ccc2o1 58007328 343338575 /nfs/dbraw/zinc/33/85/75/343338575.db2.gz VWFUDKCJVNWDPI-UHFFFAOYSA-N 0 0 149.149 1.842 50 0 in-vitro ADAARN Cc1noc(CN2CCCC[C@H]2C)n1 58193453 343338836 /nfs/dbraw/zinc/33/88/36/343338836.db2.gz IAIDHFTWQKQELQ-MRVPVSSYSA-N 0 0 195.266 1.752 50 0 ADAARN CCC(C)(C)NC(=O)C1CC1 58263927 343338873 /nfs/dbraw/zinc/33/88/73/343338873.db2.gz TUFJOFWPNWYBCQ-UHFFFAOYSA-N 0 0 155.241 1.701 50 0 ADAARN C[C@H](NC(=O)NC1CC1)[C@H]1CCCO1 58264971 343338993 /nfs/dbraw/zinc/33/89/93/343338993.db2.gz NNQIBCNVLFDXIH-IONNQARKSA-N 0 0 198.266 1.016 50 0 ADAARN C[C@H](C1CC1)N(C)C(=O)C1CC1 58281736 343339192 /nfs/dbraw/zinc/33/91/92/343339192.db2.gz MEEIAFJREFFGNT-SSDOTTSWSA-N 0 0 167.252 1.653 50 0 ADAARN C[C@H](NC(=O)C1CC1)c1cccnc1 58277865 343339205 /nfs/dbraw/zinc/33/92/05/343339205.db2.gz XMSIZXIEDPYJDR-QMMMGPOBSA-N 0 0 190.246 1.669 50 0 ADAARN CCc1ccc(C(=O)N(C)C)cc1 58283485 343339366 /nfs/dbraw/zinc/33/93/66/343339366.db2.gz CXAPQNRCIDEHAG-UHFFFAOYSA-N 0 0 177.247 1.951 50 0 ADAARN Cc1noc(CN(C)[C@H](C)C2CC2)n1 58345032 343339414 /nfs/dbraw/zinc/33/94/14/343339414.db2.gz BIRJCNIVBGOJHK-SSDOTTSWSA-N 0 0 195.266 1.608 50 0 ADAARN CN(C)C(=O)c1cc(F)cc(F)c1 58291080 343339420 /nfs/dbraw/zinc/33/94/20/343339420.db2.gz CNUXEUJUGYUVAC-UHFFFAOYSA-N 0 0 185.173 1.667 50 0 ADAARN CN(C)C(=O)COc1cccc(F)c1 58332455 343339422 /nfs/dbraw/zinc/33/94/22/343339422.db2.gz CEYGCTDHMLPHQC-UHFFFAOYSA-N 0 0 197.209 1.293 50 0 ADAARN CCn1cc(NC(=O)C2CCC2)cn1 58393661 343339494 /nfs/dbraw/zinc/33/94/94/343339494.db2.gz UVTFDTBDFQZRHD-UHFFFAOYSA-N 0 0 193.250 1.642 50 0 ADAARN CCn1cc(NC(=O)C(C)(C)C)cn1 58307977 343339544 /nfs/dbraw/zinc/33/95/44/343339544.db2.gz RGRIETVJHIAMOD-UHFFFAOYSA-N 0 0 195.266 1.888 50 0 ADAARN CN(C)C(=O)Cc1cccc(F)c1 58313482 343339602 /nfs/dbraw/zinc/33/96/02/343339602.db2.gz FMQHZUNCOBDUHX-UHFFFAOYSA-N 0 0 181.210 1.456 50 0 ADAARN Cc1noc(CN(C)[C@@H](C)C2CC2)n1 58345029 343339611 /nfs/dbraw/zinc/33/96/11/343339611.db2.gz BIRJCNIVBGOJHK-ZETCQYMHSA-N 0 0 195.266 1.608 50 0 ADAARN Cc1ccc(CNC(=O)C2CC2)cn1 58311918 343339682 /nfs/dbraw/zinc/33/96/82/343339682.db2.gz IKHFIFVOWYLATC-UHFFFAOYSA-N 0 0 190.246 1.416 50 0 ADAARN Cc1cc(C(=O)CN)ccc1F 58327310 343339716 /nfs/dbraw/zinc/33/97/16/343339716.db2.gz FFAJLWWHENOHSQ-UHFFFAOYSA-N 0 0 167.183 1.276 50 0 in-vitro ADAARN CNC(=O)c1ccc(OC(C)C)nc1 58292593 343339785 /nfs/dbraw/zinc/33/97/85/343339785.db2.gz IDLMHRDCGKXURE-UHFFFAOYSA-N 0 0 194.234 1.228 50 0 ADAARN Cc1cccc([C@H]2CNC(=O)C2)c1 58518754 343340050 /nfs/dbraw/zinc/34/00/50/343340050.db2.gz JDNVNVFAFWJZAZ-SNVBAGLBSA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN CC1(C)CNC(=O)c2ccccc21 58518732 343340061 /nfs/dbraw/zinc/34/00/61/343340061.db2.gz GZNOQHOEQNQFAB-UHFFFAOYSA-N 0 0 175.231 1.708 50 0 in-vitro ADAARN CN1CCO[C@@H]1c1ccccc1 58491888 343340066 /nfs/dbraw/zinc/34/00/66/343340066.db2.gz KPAIPTSSVAQGOV-SNVBAGLBSA-N 0 0 163.220 1.647 50 0 ADAARN Cc1cccc([C@@H]2CNC(=O)C2)c1 58518756 343340132 /nfs/dbraw/zinc/34/01/32/343340132.db2.gz JDNVNVFAFWJZAZ-JTQLQIEISA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN Cc1ccc([C@H]2CNC(=O)C2)cc1 58518758 343340138 /nfs/dbraw/zinc/34/01/38/343340138.db2.gz FSSVYVXCCKLTOQ-SNVBAGLBSA-N 0 0 175.231 1.599 50 0 in-vitro ADAARN CC(C)c1nnc(CN)s1 58517762 343340169 /nfs/dbraw/zinc/34/01/69/343340169.db2.gz ZUFYJWWGQTVKAJ-UHFFFAOYSA-N 0 0 157.242 1.120 50 0 in-vitro ADAARN CN1CCO[C@H]1c1ccccc1 58491891 343340178 /nfs/dbraw/zinc/34/01/78/343340178.db2.gz KPAIPTSSVAQGOV-JTQLQIEISA-N 0 0 163.220 1.647 50 0 ADAARN Cc1ccc([C@H]2CCC(=O)NC2)cc1 58520951 343340313 /nfs/dbraw/zinc/34/03/13/343340313.db2.gz BBGFKPFHCUFMOW-NSHDSACASA-N 0 0 189.258 1.989 50 0 ADAARN Cc1ccc([C@@H]2CCC(=O)NC2)cc1 58520949 343340374 /nfs/dbraw/zinc/34/03/74/343340374.db2.gz BBGFKPFHCUFMOW-LLVKDONJSA-N 0 0 189.258 1.989 50 0 ADAARN Cc1ccccc1-c1nc(CO)c[nH]1 58824297 343341504 /nfs/dbraw/zinc/34/15/04/343341504.db2.gz OGULGNHODNGHFC-UHFFFAOYSA-N 0 0 188.230 1.877 50 0 ADAARN CNC(=O)Cc1ccc(F)cc1 59014346 343341514 /nfs/dbraw/zinc/34/15/14/343341514.db2.gz MXKVWVBHAZNMRF-UHFFFAOYSA-N 0 0 167.183 1.114 50 0 ADAARN CNC(=O)CCCc1ccccc1 59014426 343341732 /nfs/dbraw/zinc/34/17/32/343341732.db2.gz WEKPKUUXSDVLAT-UHFFFAOYSA-N 0 0 177.247 1.755 50 0 in-vitro ADAARN CCCNC(=O)Cc1ccc(F)cc1 59014352 343341817 /nfs/dbraw/zinc/34/18/17/343341817.db2.gz GHDZMNNXVIVKBU-UHFFFAOYSA-N 0 0 195.237 1.894 50 0 ADAARN C[C@H]1Nc2ccccc2C(=O)N1C 59047395 343341861 /nfs/dbraw/zinc/34/18/61/343341861.db2.gz RJXMOZGBHMZNRM-ZETCQYMHSA-N 0 0 176.219 1.530 50 0 ADAARN C=CC1=CCC=C1 59064374 343341867 /nfs/dbraw/zinc/34/18/67/343341867.db2.gz IBLJSQHSQVWTNN-UHFFFAOYSA-N 0 0 91.133 1.873 50 0 in-vitro ADAARN Cc1c[nH]c(Br)cc1=O 59175032 343342591 /nfs/dbraw/zinc/34/25/91/343342591.db2.gz DKIFSEXUUUZXSX-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 in-vitro ADAARN OC[C@H]1C[C@H]1Cc1ccccc1 59188554 343342894 /nfs/dbraw/zinc/34/28/94/343342894.db2.gz WOIKQLZJBQULIH-GHMZBOCLSA-N 0 0 162.232 1.858 50 0 ADAARN OC[C@@H]1C[C@@H]1Cc1ccccc1 59188557 343343052 /nfs/dbraw/zinc/34/30/52/343343052.db2.gz WOIKQLZJBQULIH-QWRGUYRKSA-N 0 0 162.232 1.858 50 0 ADAARN OC[C@@H]1C[C@H]1Cc1ccccc1 59188556 343343092 /nfs/dbraw/zinc/34/30/92/343343092.db2.gz WOIKQLZJBQULIH-MNOVXSKESA-N 0 0 162.232 1.858 50 0 ADAARN OC[C@H]1C[C@@H]1Cc1ccccc1 59188555 343343136 /nfs/dbraw/zinc/34/31/36/343343136.db2.gz WOIKQLZJBQULIH-WDEREUQCSA-N 0 0 162.232 1.858 50 0 ADAARN Cn1cccnc1=S 59229726 343343295 /nfs/dbraw/zinc/34/32/95/343343295.db2.gz OUKHMDBDWXLJHT-UHFFFAOYSA-N 0 0 126.184 1.150 50 0 ADAARN Cc1cc(Br)nc(N)n1 59268675 343343612 /nfs/dbraw/zinc/34/36/12/343343612.db2.gz QOGNMKRPXKNSPZ-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 ADAARN CCn1nccc1Br 59270635 343343651 /nfs/dbraw/zinc/34/36/51/343343651.db2.gz GHCZXPXCEJYMOF-UHFFFAOYSA-N 0 0 175.029 1.666 50 0 in-vitro ADAARN CCc1cnccc1C=O 59355789 343344052 /nfs/dbraw/zinc/34/40/52/343344052.db2.gz APDTZBINGQEUEP-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 ADAARN CC(C)Oc1cccnc1 59432173 343344805 /nfs/dbraw/zinc/34/48/05/343344805.db2.gz HSAWPCNJLDNOEM-UHFFFAOYSA-N 0 0 137.182 1.869 50 0 ADAARN Cc1c(C)c(C)c(CO)c(CO)c1C 59493500 343344984 /nfs/dbraw/zinc/34/49/84/343344984.db2.gz TZOJZYOVGPRGOI-UHFFFAOYSA-N 0 0 194.274 1.905 50 0 ADAARN Nc1cc([N+](=O)[O-])c(F)cc1Cl 59457030 343345083 /nfs/dbraw/zinc/34/50/83/343345083.db2.gz UBFIXJAFAZWURP-UHFFFAOYSA-N 0 0 190.561 1.970 50 0 ADAARN Cc1noc(-c2cccnc2)n1 59512856 343345511 /nfs/dbraw/zinc/34/55/11/343345511.db2.gz POEMSJAQQSVHGC-UHFFFAOYSA-N 0 0 161.164 1.440 50 0 ADAARN CC[C@H](C(=O)[O-])C1CC[NH2+]CC1 59599152 343346074 /nfs/dbraw/zinc/34/60/74/343346074.db2.gz OUKGNAJYMLCSLE-QMMMGPOBSA-N 0 0 171.240 1.097 50 0 ADAARN CCc1noc(N)c1Br 59639156 343346446 /nfs/dbraw/zinc/34/64/46/343346446.db2.gz YQWWREVBPPCNPL-UHFFFAOYSA-N 0 0 191.028 1.582 50 0 in-vitro ADAARN COc1ccc(N)c(Cl)c1OC 59683109 343346760 /nfs/dbraw/zinc/34/67/60/343346760.db2.gz PLVSZOLKJVCODN-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 ADAARN CCCNC(=O)c1ccsc1 59697333 343346894 /nfs/dbraw/zinc/34/68/94/343346894.db2.gz YHBMQZZMGAMNIU-UHFFFAOYSA-N 0 0 169.249 1.888 50 0 ADAARN C[C@@H](O)C1=CCC=C1 59720865 343347061 /nfs/dbraw/zinc/34/70/61/343347061.db2.gz UWVNZSUCBPJIOF-ZCFIWIBFSA-N 0 0 109.148 1.459 50 0 ADAARN C[C@H](O)C1=CCC=C1 59720863 343347066 /nfs/dbraw/zinc/34/70/66/343347066.db2.gz UWVNZSUCBPJIOF-LURJTMIESA-N 0 0 109.148 1.459 50 0 ADAARN CCOc1cccc2[nH]nc(N)c12 59730649 343347130 /nfs/dbraw/zinc/34/71/30/343347130.db2.gz ISDGFKOJKCWROP-UHFFFAOYSA-N 0 0 177.207 1.544 50 0 ADAARN Cc1[nH]nc(N)c1-c1cccnc1 59732073 343347193 /nfs/dbraw/zinc/34/71/93/343347193.db2.gz QYWMXRVEBZKWSR-UHFFFAOYSA-N 0 0 174.207 1.362 50 0 ADAARN O=C1N[C@@H]2CCCC[C@H]2C[C@H]1Cl 59767995 343347514 /nfs/dbraw/zinc/34/75/14/343347514.db2.gz LWHALVREUDNLSQ-XLPZGREQSA-N 0 0 187.670 1.673 50 0 ADAARN O=C1N[C@@H]2CCCC[C@@H]2C[C@H]1Cl 59767971 343347649 /nfs/dbraw/zinc/34/76/49/343347649.db2.gz LWHALVREUDNLSQ-BWZBUEFSSA-N 0 0 187.670 1.673 50 0 ADAARN Cc1cc(Br)cc(=O)[nH]1 59790109 343347841 /nfs/dbraw/zinc/34/78/41/343347841.db2.gz RXVJMXCAYIZVKM-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 ADAARN CC(C)(C)c1c[nH]c(CO)n1 59816398 343347914 /nfs/dbraw/zinc/34/79/14/343347914.db2.gz AUCMBAVDQOMUBB-UHFFFAOYSA-N 0 0 154.213 1.200 50 0 ADAARN OCc1nccc(-c2ccccc2)n1 59842918 343348070 /nfs/dbraw/zinc/34/80/70/343348070.db2.gz LDGFPJGTXRIKJW-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 ADAARN Cc1cccc(C)c1CS(N)(=O)=O 59898321 343348573 /nfs/dbraw/zinc/34/85/73/343348573.db2.gz FFEPNCXRMKSCOJ-UHFFFAOYSA-N 0 0 199.275 1.092 50 0 in-vitro ADAARN CCOc1cc(N)c(C)cc1N 60140377 343350921 /nfs/dbraw/zinc/35/09/21/343350921.db2.gz MSKXTLDENNZSAE-UHFFFAOYSA-N 0 0 166.224 1.558 50 0 ADAARN Cc1nc(N)cc(C(F)(F)F)n1 60114629 343350985 /nfs/dbraw/zinc/35/09/85/343350985.db2.gz IADZCDBSYFRZME-UHFFFAOYSA-N 0 0 177.129 1.386 50 0 ADAARN CCNC(=O)[C@@H]1CC2CCC1CC2 60249936 343352365 /nfs/dbraw/zinc/35/23/65/343352365.db2.gz ISAJPDCDUMDLOG-UDNWOFFPSA-N 0 0 181.279 1.949 50 0 ADAARN CCNC(=O)[C@H]1CC2CCC1CC2 60249937 343352307 /nfs/dbraw/zinc/35/23/07/343352307.db2.gz ISAJPDCDUMDLOG-RTBKNWGFSA-N 0 0 181.279 1.949 50 0 ADAARN C[C@H](CO)C1CC1 60272364 343353038 /nfs/dbraw/zinc/35/30/38/343353038.db2.gz OVXXOYNXYWNSJE-RXMQYKEDSA-N 0 0 100.161 1.025 50 0 in-vitro ADAARN OCCCc1cccc(F)c1F 60701457 343353772 /nfs/dbraw/zinc/35/37/72/343353772.db2.gz RWNQBRQNSJNKAG-UHFFFAOYSA-N 0 0 172.174 1.890 50 0 ADAARN C[C@H](CCNC(N)=O)c1ccccc1 60394274 343353897 /nfs/dbraw/zinc/35/38/97/343353897.db2.gz ASAFKSOZJWWMNN-SECBINFHSA-N 0 0 192.262 1.849 50 0 in-vitro ADAARN Cc1cnc(Cn2cccc2)cn1 61322523 343356317 /nfs/dbraw/zinc/35/63/17/343356317.db2.gz IUXHECLQSRZORB-UHFFFAOYSA-N 0 0 173.219 1.635 50 0 ADAARN Cc1nc[nH]c(=O)c1C(C)C 61688307 343360809 /nfs/dbraw/zinc/36/08/09/343360809.db2.gz YPWBXRMQQBWZEI-UHFFFAOYSA-N 0 0 152.197 1.202 50 0 ADAARN CCc1nc(C)c(C(C)C)c(=O)[nH]1 61688234 343360888 /nfs/dbraw/zinc/36/08/88/343360888.db2.gz KPYYKBLNNYRAFL-UHFFFAOYSA-N 0 0 180.251 1.764 50 0 ADAARN O=Cc1ccc(N2CC[C@@H](O)C2)cc1 61710696 343362312 /nfs/dbraw/zinc/36/23/12/343362312.db2.gz CSEOACHOGSINGV-LLVKDONJSA-N 0 0 191.230 1.070 50 0 ADAARN O=Cc1ccc(N2CC[C@H](O)C2)cc1 61710695 343362708 /nfs/dbraw/zinc/36/27/08/343362708.db2.gz CSEOACHOGSINGV-NSHDSACASA-N 0 0 191.230 1.070 50 0 ADAARN CCc1cnc(CO)s1 61802387 343363388 /nfs/dbraw/zinc/36/33/88/343363388.db2.gz VPLLKXMDTBCVPI-UHFFFAOYSA-N 0 0 143.211 1.198 50 0 in-vitro ADAARN C[C@@H]1CCc2nc(CO)sc2C1 61802056 343363494 /nfs/dbraw/zinc/36/34/94/343363494.db2.gz SWRDANVETWCYJG-ZCFIWIBFSA-N 0 0 183.276 1.760 50 0 ADAARN C[C@H]1CCc2nc(CO)sc2C1 61802069 343363585 /nfs/dbraw/zinc/36/35/85/343363585.db2.gz SWRDANVETWCYJG-LURJTMIESA-N 0 0 183.276 1.760 50 0 ADAARN CCCC1(O)CCOCC1 63076819 343401567 /nfs/dbraw/zinc/40/15/67/343401567.db2.gz ZFQMHQWVBADKFS-UHFFFAOYSA-N 0 0 144.214 1.328 50 0 ADAARN C=CS(=O)(=O)C1CCCCC1 61844228 343365198 /nfs/dbraw/zinc/36/51/98/343365198.db2.gz JHGHTBSOZYDUJC-UHFFFAOYSA-N 0 0 174.265 1.877 50 0 in-vitro ADAARN NC(=S)c1ccc(N)cc1Cl 61849101 343365781 /nfs/dbraw/zinc/36/57/81/343365781.db2.gz KRNFZYMKATXLGD-UHFFFAOYSA-N 0 0 186.667 1.556 50 0 ADAARN NC(=S)c1ccc(O)cc1Cl 61850565 343365837 /nfs/dbraw/zinc/36/58/37/343365837.db2.gz GLNIUOPBEWADHJ-UHFFFAOYSA-N 0 0 187.651 1.680 50 0 ADAARN Cc1nn(C(F)F)c(C)c1CO 61881051 343366281 /nfs/dbraw/zinc/36/62/81/343366281.db2.gz VWXIGHIWQRKXRU-UHFFFAOYSA-N 0 0 176.166 1.387 50 0 in-vitro ADAARN CCCNC(=O)CCc1ccccn1 62023497 343369267 /nfs/dbraw/zinc/36/92/67/343369267.db2.gz NTBKOPNFRZVWKH-UHFFFAOYSA-N 0 0 192.262 1.540 50 0 ADAARN Cc1nc(N)nc(-c2cccs2)n1 62152043 343371864 /nfs/dbraw/zinc/37/18/64/343371864.db2.gz LZTHLDMRHLCIPW-UHFFFAOYSA-N 0 0 192.247 1.491 50 0 in-vitro ADAARN Cc1cc(N)c(O)cc1Cl 62152889 343372287 /nfs/dbraw/zinc/37/22/87/343372287.db2.gz CKSDEKDGCUURSG-UHFFFAOYSA-N 0 0 157.600 1.936 50 0 ADAARN C[C@H]1Oc2c(F)cccc2NC1=O 62520105 343374291 /nfs/dbraw/zinc/37/42/91/343374291.db2.gz SAPYXLJRKMNQGG-RXMQYKEDSA-N 0 0 181.166 1.545 50 0 ADAARN Cc1cc(N)c2c(c1)NC(=O)[C@@H](C)O2 62521566 343374293 /nfs/dbraw/zinc/37/42/93/343374293.db2.gz XZDXJRMLZZOIQX-ZCFIWIBFSA-N 0 0 192.218 1.297 50 0 ADAARN CCC(CC)COC(=O)[C@H](C)N 62498348 343374385 /nfs/dbraw/zinc/37/43/85/343374385.db2.gz BBDQDTSBXDTVIF-ZETCQYMHSA-N 0 0 173.256 1.313 50 0 ADAARN CC(=O)N1CC[C@@H](O)c2ccccc21 62552448 343374841 /nfs/dbraw/zinc/37/48/41/343374841.db2.gz ZHDFKTDSAJVNNR-LLVKDONJSA-N 0 0 191.230 1.477 50 0 in-vitro ADAARN CC(=O)N1CC[C@H](O)c2ccccc21 62552447 343374909 /nfs/dbraw/zinc/37/49/09/343374909.db2.gz ZHDFKTDSAJVNNR-NSHDSACASA-N 0 0 191.230 1.477 50 0 in-vitro ADAARN Cc1nnc(CN2CCC[C@H](C)C2)o1 62639403 343376670 /nfs/dbraw/zinc/37/66/70/343376670.db2.gz LGVUUSIKLGGINT-QMMMGPOBSA-N 0 0 195.266 1.610 50 0 ADAARN c1c(C2CCCC2)nc2n1CCNC2 62605664 343376731 /nfs/dbraw/zinc/37/67/31/343376731.db2.gz HVHXNKACDVBMMW-UHFFFAOYSA-N 0 0 191.278 1.644 50 0 ADAARN Cc1nnc(CN2CCC[C@@H](C)C2)o1 62639404 343376743 /nfs/dbraw/zinc/37/67/43/343376743.db2.gz LGVUUSIKLGGINT-MRVPVSSYSA-N 0 0 195.266 1.610 50 0 ADAARN Cc1ccc2c(c1)C(=O)[C@H](N)CCO2 62613535 343376806 /nfs/dbraw/zinc/37/68/06/343376806.db2.gz HAFIWJIJFKHWNM-SECBINFHSA-N 0 0 191.230 1.288 50 0 ADAARN CC[C@H](C)c1cn2c(n1)CNCC2 62605476 343376881 /nfs/dbraw/zinc/37/68/81/343376881.db2.gz GWRBFKVBWGHZAB-QMMMGPOBSA-N 0 0 179.267 1.500 50 0 ADAARN Cc1ccc2c(c1)C(=O)[C@@H](N)CCO2 62613539 343376911 /nfs/dbraw/zinc/37/69/11/343376911.db2.gz HAFIWJIJFKHWNM-VIFPVBQESA-N 0 0 191.230 1.288 50 0 ADAARN Cc1noc(C)c1CC(=O)NC(C)C 62617736 343376991 /nfs/dbraw/zinc/37/69/91/343376991.db2.gz PRNSXVQLNBHSON-UHFFFAOYSA-N 0 0 196.250 1.359 50 0 ADAARN C1CCc2nc3n(c2CC1)CCNC3 62605466 343376996 /nfs/dbraw/zinc/37/69/96/343376996.db2.gz PZGUWSYYAYWJTA-UHFFFAOYSA-N 0 0 191.278 1.255 50 0 ADAARN C[C@H]1Oc2c(ccc(F)c2F)C1=O 62611177 343377021 /nfs/dbraw/zinc/37/70/21/343377021.db2.gz PNTXTKMZVCYBLL-SCSAIBSYSA-N 0 0 184.141 1.928 50 0 ADAARN Cc1cccc2c1OCC[C@@H](N)C2=O 62613532 343377056 /nfs/dbraw/zinc/37/70/56/343377056.db2.gz GMOGKOBGVYVLOW-SECBINFHSA-N 0 0 191.230 1.288 50 0 ADAARN Cc1cccc2c1OCC[C@H](N)C2=O 62613530 343377086 /nfs/dbraw/zinc/37/70/86/343377086.db2.gz GMOGKOBGVYVLOW-VIFPVBQESA-N 0 0 191.230 1.288 50 0 ADAARN CCC(=O)C1CCC1 62715062 343377721 /nfs/dbraw/zinc/37/77/21/343377721.db2.gz DOSUYAMSMLGMPU-UHFFFAOYSA-N 0 0 112.172 1.766 50 0 in-vitro ADAARN Cc1c(O)ccc2oc(=O)sc12 62725304 343378714 /nfs/dbraw/zinc/37/87/14/343378714.db2.gz ZDNMQXFMPNIJGO-UHFFFAOYSA-N 0 0 182.200 1.869 50 0 ADAARN C[NH+](C)Cc1cc(C(=O)[O-])ccc1F 62749844 343379288 /nfs/dbraw/zinc/37/92/88/343379288.db2.gz KHVPFKGFPVPONL-UHFFFAOYSA-N 0 0 197.209 1.586 50 0 ADAARN Cc1ccc([C@H](O)C(F)(F)F)cn1 62949684 343387663 /nfs/dbraw/zinc/38/76/63/343387663.db2.gz RQESUEHADLLVGN-ZETCQYMHSA-N 0 0 191.152 1.986 50 0 ADAARN Cc1ccc([C@@H](O)C(F)(F)F)cn1 62949685 343387778 /nfs/dbraw/zinc/38/77/78/343387778.db2.gz RQESUEHADLLVGN-SSDOTTSWSA-N 0 0 191.152 1.986 50 0 ADAARN Cc1ccc(C(C)(C)O)cn1 62949252 343387805 /nfs/dbraw/zinc/38/78/05/343387805.db2.gz VVGPIXAYNDUTNO-UHFFFAOYSA-N 0 0 151.209 1.617 50 0 in-vitro ADAARN CNc1ccnc(-c2ccoc2)n1 63046933 343397643 /nfs/dbraw/zinc/39/76/43/343397643.db2.gz NLGSZQZRPGDTJR-UHFFFAOYSA-N 0 0 175.191 1.778 50 0 ADAARN CCCC(=O)OCCCCO 63110907 343403020 /nfs/dbraw/zinc/40/30/20/343403020.db2.gz HKHMPQJGZDCJAG-UHFFFAOYSA-N 0 0 160.213 1.102 50 0 in-vitro ADAARN Cc1nc2cc(F)ccc2c(=O)[nH]1 64033852 343407068 /nfs/dbraw/zinc/40/70/68/343407068.db2.gz BLFIAQNYLCTAMP-UHFFFAOYSA-N 0 0 178.166 1.371 50 0 ADAARN Cc1cnc(N)nc1Br 64033803 343407080 /nfs/dbraw/zinc/40/70/80/343407080.db2.gz SMSFHUGSSXBBPS-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 in-vitro ADAARN Cc1cc(C)c(C(=O)CN)cc1C 64269976 343407099 /nfs/dbraw/zinc/40/70/99/343407099.db2.gz BUZKAQKDWYTOGO-UHFFFAOYSA-N 0 0 177.247 1.753 50 0 in-vitro ADAARN CCc1ccc(Cl)nn1 66055147 343408989 /nfs/dbraw/zinc/40/89/89/343408989.db2.gz LAOHYGKZUOWKBO-UHFFFAOYSA-N 0 0 142.589 1.692 50 0 in-vitro ADAARN Cc1ncn2ccnc(Cl)c12 65240159 343408089 /nfs/dbraw/zinc/40/80/89/343408089.db2.gz LNSXOANLIQAKRB-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN CC1(C)C[C@](O)(C(F)(F)F)C(=O)O1 64370240 343407556 /nfs/dbraw/zinc/40/75/56/343407556.db2.gz MLXTZSCAFBJBMG-ZCFIWIBFSA-N 0 0 198.140 1.005 50 0 in-vitro ADAARN CC1(C)C[C@@](O)(C(F)(F)F)C(=O)O1 64370241 343407686 /nfs/dbraw/zinc/40/76/86/343407686.db2.gz MLXTZSCAFBJBMG-LURJTMIESA-N 0 0 198.140 1.005 50 0 in-vitro ADAARN Cc1cc(N(C)C)n2nccc2n1 64543385 343407785 /nfs/dbraw/zinc/40/77/85/343407785.db2.gz VLMJSJBVDQZSRR-UHFFFAOYSA-N 0 0 176.223 1.104 50 0 ADAARN CN(N)CCc1ccccc1 64491718 343407891 /nfs/dbraw/zinc/40/78/91/343407891.db2.gz NYLHEAVZPYYUJZ-UHFFFAOYSA-N 0 0 150.225 1.035 50 0 ADAARN Cc1nc(C)c(C(=O)NC(C)C)s1 65449827 343408100 /nfs/dbraw/zinc/40/81/00/343408100.db2.gz KNRYULFVPSHLFE-UHFFFAOYSA-N 0 0 198.291 1.898 50 0 ADAARN CCC(C)(C)NC(=O)c1cc(C)n[nH]1 65403711 343408109 /nfs/dbraw/zinc/40/81/09/343408109.db2.gz ZDAUOJUKQPYKAC-UHFFFAOYSA-N 0 0 195.266 1.637 50 0 ADAARN Cc1cnn(-c2cnn3cccnc23)c1 65496049 343408154 /nfs/dbraw/zinc/40/81/54/343408154.db2.gz POWRPSJTYFGCDP-UHFFFAOYSA-N 0 0 199.217 1.223 50 0 ADAARN CCCNC(=O)c1sc(C)nc1C 65564630 343408178 /nfs/dbraw/zinc/40/81/78/343408178.db2.gz RKFHXZQHJSDVBK-UHFFFAOYSA-N 0 0 198.291 1.900 50 0 ADAARN Cc1nc(CCc2cccs2)n[nH]1 65490924 343408194 /nfs/dbraw/zinc/40/81/94/343408194.db2.gz NWJUHMDACLKKOQ-UHFFFAOYSA-N 0 0 193.275 1.960 50 0 ADAARN CC(C)NC(=O)c1cc(C(C)C)n[nH]1 65402339 343408205 /nfs/dbraw/zinc/40/82/05/343408205.db2.gz ODISYUXXDNMXJD-UHFFFAOYSA-N 0 0 195.266 1.671 50 0 ADAARN CC[C@H]1CN(C(=O)C=C(C)C)CCO1 65575438 343408256 /nfs/dbraw/zinc/40/82/56/343408256.db2.gz LOVVMRIWDBSXMT-JTQLQIEISA-N 0 0 197.278 1.590 50 0 ADAARN Cc1nc(-c2c(Cl)cnn2C)n[nH]1 65370738 343408312 /nfs/dbraw/zinc/40/83/12/343408312.db2.gz FNQDTSKRCDGRHJ-UHFFFAOYSA-N 0 0 197.629 1.167 50 0 ADAARN Cc1ccn(-c2cnc(N)c(C)c2)n1 65370937 343408346 /nfs/dbraw/zinc/40/83/46/343408346.db2.gz PPEPBUXUZJFOOQ-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN CC[C@H](C)CNc1nnn(CC)n1 65404559 343408359 /nfs/dbraw/zinc/40/83/59/343408359.db2.gz BTWYXMUSBITRNU-ZETCQYMHSA-N 0 0 183.259 1.151 50 0 ADAARN Cc1cc(C(=O)NC(C)(C)C)[nH]n1 65404189 343408383 /nfs/dbraw/zinc/40/83/83/343408383.db2.gz IJIJUVCMQJPYMZ-UHFFFAOYSA-N 0 0 181.239 1.246 50 0 ADAARN C[C@H](O)c1cccc(-n2ccnc2)c1 65455256 343408393 /nfs/dbraw/zinc/40/83/93/343408393.db2.gz QROSBXMPMCZHDF-VIFPVBQESA-N 0 0 188.230 1.926 50 0 ADAARN CNC(=O)/C=C/c1ccccc1F 65610815 343408404 /nfs/dbraw/zinc/40/84/04/343408404.db2.gz IUVWPOQHRLKISX-VOTSOKGWSA-N 0 0 179.194 1.585 50 0 ADAARN Cc1ncsc1C(=O)NC(C)(C)C 65412511 343408409 /nfs/dbraw/zinc/40/84/09/343408409.db2.gz XWMYHFKAZNGYLQ-UHFFFAOYSA-N 0 0 198.291 1.980 50 0 ADAARN CCCC(C)(C)NC(=O)c1ccn[nH]1 65415457 343408424 /nfs/dbraw/zinc/40/84/24/343408424.db2.gz CQQPSLDLWYXHKP-UHFFFAOYSA-N 0 0 195.266 1.718 50 0 ADAARN Cc1cnn(-c2ccc(N)nc2C)c1 65409610 343408429 /nfs/dbraw/zinc/40/84/29/343408429.db2.gz AXIYHWFRDFAMKW-UHFFFAOYSA-N 0 0 188.234 1.466 50 0 ADAARN Cc1cc(C(=O)NC(C)(C)C)n(C)n1 65412813 343408437 /nfs/dbraw/zinc/40/84/37/343408437.db2.gz NCEHWCUYZSESRE-UHFFFAOYSA-N 0 0 195.266 1.257 50 0 ADAARN CNC(=O)c1ccc(Cl)s1 65591295 343408475 /nfs/dbraw/zinc/40/84/75/343408475.db2.gz MMUAGEONOOXRBQ-UHFFFAOYSA-N 0 0 175.640 1.761 50 0 in-vitro ADAARN CCC(C)(C)NC(=O)c1ccn[nH]1 65415459 343408495 /nfs/dbraw/zinc/40/84/95/343408495.db2.gz ARKFVOBUYIEOBA-UHFFFAOYSA-N 0 0 181.239 1.328 50 0 ADAARN Cc1ncsc1C(=O)NC(C)C 65415363 343408497 /nfs/dbraw/zinc/40/84/97/343408497.db2.gz KKXJALAWCQPJMJ-UHFFFAOYSA-N 0 0 184.264 1.590 50 0 ADAARN COCC(=O)N(C)Cc1ccc(C)o1 65517083 343408502 /nfs/dbraw/zinc/40/85/02/343408502.db2.gz LPYGRTNMOZSMMF-UHFFFAOYSA-N 0 0 197.234 1.193 50 0 ADAARN Cc1ncc(C(=O)NC(C)C)s1 65422194 343408529 /nfs/dbraw/zinc/40/85/29/343408529.db2.gz BCFONUURJYKMFP-UHFFFAOYSA-N 0 0 184.264 1.590 50 0 ADAARN CCC(C)(C)NC(=O)c1ccnn1C 65405965 343408567 /nfs/dbraw/zinc/40/85/67/343408567.db2.gz MXRIGUVCUGRWCE-UHFFFAOYSA-N 0 0 195.266 1.339 50 0 ADAARN CC[C@@H]1CN(C(=O)C=C(C)C)CCO1 65575437 343408576 /nfs/dbraw/zinc/40/85/76/343408576.db2.gz LOVVMRIWDBSXMT-SNVBAGLBSA-N 0 0 197.278 1.590 50 0 ADAARN CC1(C)C[C@H]2COC(C)(C)N2C1=O 66054937 343408767 /nfs/dbraw/zinc/40/87/67/343408767.db2.gz VYBJLGCAWGAKAA-ZETCQYMHSA-N 0 0 183.251 1.380 50 0 in-vitro ADAARN Cc1ccc(Cl)nc1C=O 66054470 343408792 /nfs/dbraw/zinc/40/87/92/343408792.db2.gz OQTISOPNIFMIJH-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN CCc1cc2cc(C=O)cnc2[nH]1 66054277 343408872 /nfs/dbraw/zinc/40/88/72/343408872.db2.gz RQZRWBCJDGIEKW-UHFFFAOYSA-N 0 0 174.203 1.938 50 0 ADAARN CN(C1=CC(=O)OC1)c1ccccc1 66091392 343408874 /nfs/dbraw/zinc/40/88/74/343408874.db2.gz QVVNFPQGPLIMFM-UHFFFAOYSA-N 0 0 189.214 1.564 50 0 ADAARN Cc1cnc2oc(CO)cc2c1 66054208 343408920 /nfs/dbraw/zinc/40/89/20/343408920.db2.gz GIGQFINHHUTCAQ-UHFFFAOYSA-N 0 0 163.176 1.629 50 0 in-vitro ADAARN Cc1cc(N)c2ccncc2n1 66054771 343408947 /nfs/dbraw/zinc/40/89/47/343408947.db2.gz ROGGIDBMGJMKCR-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN Cc1cnc2c(c1)CCC(=O)N2 66054216 343409072 /nfs/dbraw/zinc/40/90/72/343409072.db2.gz HZIUAYXGHLVQOS-UHFFFAOYSA-N 0 0 162.192 1.275 50 0 in-vitro ADAARN CC1CN(C(=O)OC(C)(C)C)C1 66323447 343409774 /nfs/dbraw/zinc/40/97/74/343409774.db2.gz RSAHOMRSRWAPAF-UHFFFAOYSA-N 0 0 171.240 1.873 50 0 ADAARN Cc1ccc2c(C)[nH]c(=O)nc2c1 66324460 343409783 /nfs/dbraw/zinc/40/97/83/343409783.db2.gz MYKXOCJSZBMBKP-UHFFFAOYSA-N 0 0 174.203 1.540 50 0 ADAARN CCc1cc(CO)ccc1F 66325724 343409790 /nfs/dbraw/zinc/40/97/90/343409790.db2.gz KEBNGPVWQXDDAZ-UHFFFAOYSA-N 0 0 154.184 1.880 50 0 ADAARN CCc1cc(C(C)=O)ccc1CO 66325910 343409859 /nfs/dbraw/zinc/40/98/59/343409859.db2.gz UAOSVSMWAUFYMM-UHFFFAOYSA-N 0 0 178.231 1.944 50 0 ADAARN Cc1ccc(-c2cc(C(N)=O)[nH]n2)o1 66322717 343409987 /nfs/dbraw/zinc/40/99/87/343409987.db2.gz JPMMMRIYZDXZKK-UHFFFAOYSA-N 0 0 191.190 1.077 50 0 ADAARN CNC(=O)c1[nH]c2ccccc2c1C 66324215 343409998 /nfs/dbraw/zinc/40/99/98/343409998.db2.gz KENVSRZGRSDLGB-UHFFFAOYSA-N 0 0 188.230 1.836 50 0 ADAARN Cc1ccc2c(n1)NCCO2 66354565 343410148 /nfs/dbraw/zinc/41/01/48/343410148.db2.gz FFTDFJXFRVXAGD-UHFFFAOYSA-N 0 0 150.181 1.194 50 0 in-vitro ADAARN Cc1nnc(-c2ccc(Cl)nn2)o1 66352076 343410241 /nfs/dbraw/zinc/41/02/41/343410241.db2.gz FPTXWDLUPLSVDO-UHFFFAOYSA-N 0 0 196.597 1.488 50 0 ADAARN Cc1cc(Cl)n2nc(C)cc2n1 67173981 343410308 /nfs/dbraw/zinc/41/03/08/343410308.db2.gz QGROGNQUPBOMJQ-UHFFFAOYSA-N 0 0 181.626 2.000 50 0 ADAARN CCc1cccnn1 66348719 343410337 /nfs/dbraw/zinc/41/03/37/343410337.db2.gz VPHSTJOEAKXUBG-UHFFFAOYSA-N 0 0 108.144 1.039 50 0 in-vitro ADAARN Cc1coc(Br)n1 66345396 343410442 /nfs/dbraw/zinc/41/04/42/343410442.db2.gz YCGXOBCNNSFZBC-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 in-vitro ADAARN Cc1cc(Br)nn1C 66339079 343410445 /nfs/dbraw/zinc/41/04/45/343410445.db2.gz NELVNOMSYNLQGQ-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN CCCC(CCC)C(=O)NCO 67340288 343410709 /nfs/dbraw/zinc/41/07/09/343410709.db2.gz XKIBJYWKJPCRMK-UHFFFAOYSA-N 0 0 173.256 1.269 50 0 ADAARN Cc1cc(C(N)=O)c(Cl)nc1C 67425276 343410725 /nfs/dbraw/zinc/41/07/25/343410725.db2.gz IQLIVLJINUELSH-UHFFFAOYSA-N 0 0 184.626 1.451 50 0 in-vitro ADAARN CC(C)n1ncnc1Br 67425101 343410751 /nfs/dbraw/zinc/41/07/51/343410751.db2.gz HEYZCRUOGYRTFE-UHFFFAOYSA-N 0 0 190.044 1.622 50 0 in-vitro ADAARN Cc1cc(N)cc(Cl)n1 67176130 343410768 /nfs/dbraw/zinc/41/07/68/343410768.db2.gz OCAAOWXXYDTPKA-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN CC1=CS(=O)(=O)c2ccccc2O1 67340783 343410872 /nfs/dbraw/zinc/41/08/72/343410872.db2.gz MJJBCHSVQPNWEN-UHFFFAOYSA-N 0 0 196.227 1.714 50 0 ADAARN C[C@H](O)Cc1nc2ccccc2[nH]1 67350981 343410937 /nfs/dbraw/zinc/41/09/37/343410937.db2.gz SZRHHTDXMBPFEU-ZETCQYMHSA-N 0 0 176.219 1.486 50 0 ADAARN Cc1nnc(-c2cc(C3CC3)[nH]n2)[nH]1 67713478 343410999 /nfs/dbraw/zinc/41/09/99/343410999.db2.gz SZHAMNUFOWBRKJ-UHFFFAOYSA-N 0 0 189.222 1.381 50 0 ADAARN Cc1nc2cc(C(N)=S)ccc2o1 67802501 343411273 /nfs/dbraw/zinc/41/12/73/343411273.db2.gz XGIRTTMWNGAPLV-UHFFFAOYSA-N 0 0 192.243 1.770 50 0 ADAARN Cc1nc2cc(C(N)=O)ccc2o1 67802499 343411371 /nfs/dbraw/zinc/41/13/71/343411371.db2.gz SKAUCTDYXPLNSK-UHFFFAOYSA-N 0 0 176.175 1.235 50 0 ADAARN CCC(O)(CC)[C@H]1CCOC1 68576735 343411598 /nfs/dbraw/zinc/41/15/98/343411598.db2.gz INPOKKSGYSVTKC-QMMMGPOBSA-N 0 0 158.241 1.574 50 0 in-vitro ADAARN CN1CCC(=O)Nc2cc(F)ccc21 68577458 343411604 /nfs/dbraw/zinc/41/16/04/343411604.db2.gz DFBCXCZXBWSZDV-UHFFFAOYSA-N 0 0 194.209 1.604 50 0 in-vitro ADAARN Cc1cc(C)c(CO)cc1N 68577567 343411707 /nfs/dbraw/zinc/41/17/07/343411707.db2.gz HBSAEXCWLRAGJP-UHFFFAOYSA-N 0 0 151.209 1.378 50 0 in-vitro ADAARN CCc1ccc([C@@H]2COCCN2)o1 68576041 343411807 /nfs/dbraw/zinc/41/18/07/343411807.db2.gz NUZROGSTBLQPSY-VIFPVBQESA-N 0 0 181.235 1.503 50 0 in-vitro ADAARN CC1(C)C(=O)[C@@H]2CCO[C@H]21 68576732 343411828 /nfs/dbraw/zinc/41/18/28/343411828.db2.gz IBUYIUUEKIEMMA-CAHLUQPWSA-N 0 0 140.182 1.000 50 0 ADAARN CC(C)c1cnc(CN)o1 68593733 343412065 /nfs/dbraw/zinc/41/20/65/343412065.db2.gz PSQPSAHNRDTZON-UHFFFAOYSA-N 0 0 140.186 1.257 50 0 in-vitro ADAARN CC1(C)C(=O)[C@H]2CCO[C@@H]21 68576725 343411921 /nfs/dbraw/zinc/41/19/21/343411921.db2.gz IBUYIUUEKIEMMA-VDTYLAMSSA-N 0 0 140.182 1.000 50 0 ADAARN Cc1ccc([C@H]2COCCN2)o1 68593420 343412070 /nfs/dbraw/zinc/41/20/70/343412070.db2.gz KBDCVIFDYRXZEJ-MRVPVSSYSA-N 0 0 167.208 1.249 50 0 in-vitro ADAARN CC(C)c1nc(N)nc(C(C)C)n1 68890612 343412755 /nfs/dbraw/zinc/41/27/55/343412755.db2.gz XFAIWPWFKJHBME-UHFFFAOYSA-N 0 0 180.255 1.701 50 0 ADAARN O=Cc1nc2c([nH]1)CCCC2 68945642 343415931 /nfs/dbraw/zinc/41/59/31/343415931.db2.gz YEJMYGSGBCZVLN-UHFFFAOYSA-N 0 0 150.181 1.101 50 0 ADAARN CC(C)(C)c1c[nH]c(C=O)n1 68945626 343416008 /nfs/dbraw/zinc/41/60/08/343416008.db2.gz GGSVXEIIVDOIKG-UHFFFAOYSA-N 0 0 152.197 1.520 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C1CCCCC1 68949537 343416573 /nfs/dbraw/zinc/41/65/73/343416573.db2.gz OKFXFIAXJCYRML-VHSXEESVSA-N 0 0 197.278 1.487 50 0 ADAARN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C1CCCCC1 68949539 343416598 /nfs/dbraw/zinc/41/65/98/343416598.db2.gz OKFXFIAXJCYRML-NXEZZACHSA-N 0 0 197.278 1.487 50 0 ADAARN O=C([O-])[C@H]1C[NH2+]C[C@@H]1C1CCCCC1 68949534 343416630 /nfs/dbraw/zinc/41/66/30/343416630.db2.gz OKFXFIAXJCYRML-ZJUUUORDSA-N 0 0 197.278 1.487 50 0 ADAARN O=C([O-])[C@H]1C[NH2+]C[C@H]1C1CCCCC1 68949532 343416632 /nfs/dbraw/zinc/41/66/32/343416632.db2.gz OKFXFIAXJCYRML-UWVGGRQHSA-N 0 0 197.278 1.487 50 0 ADAARN c1cnn(C2CCOCC2)c1 68958761 343417940 /nfs/dbraw/zinc/41/79/40/343417940.db2.gz WAGVYTPQQZVQJF-UHFFFAOYSA-N 0 0 152.197 1.235 50 0 ADAARN O=Cc1cnn(C2CCOCC2)c1 68958586 343418062 /nfs/dbraw/zinc/41/80/62/343418062.db2.gz CELVSZCQNRDKPN-UHFFFAOYSA-N 0 0 180.207 1.047 50 0 in-vitro ADAARN Cc1cc(C)n(C2CCOCC2)n1 68958766 343418097 /nfs/dbraw/zinc/41/80/97/343418097.db2.gz NEQKJQFTGOLZIJ-UHFFFAOYSA-N 0 0 180.251 1.851 50 0 ADAARN Cc1nccn1-c1cccc(C=O)c1 68983532 343419222 /nfs/dbraw/zinc/41/92/22/343419222.db2.gz HJVRCSNHACKXNE-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 ADAARN Cn1nccc1[C@@H]1CCCCC1=O 69021917 343421941 /nfs/dbraw/zinc/42/19/41/343421941.db2.gz XVBZZYMFVCZEDJ-QMMMGPOBSA-N 0 0 178.235 1.647 50 0 ADAARN Cn1nccc1[C@H]1CCCCC1=O 69021921 343421980 /nfs/dbraw/zinc/42/19/80/343421980.db2.gz XVBZZYMFVCZEDJ-MRVPVSSYSA-N 0 0 178.235 1.647 50 0 ADAARN Cc1nnc(CN(C)[C@@H](C)C2CC2)o1 69464809 343425067 /nfs/dbraw/zinc/42/50/67/343425067.db2.gz SIYPIJBGIHHSNZ-ZETCQYMHSA-N 0 0 195.266 1.608 50 0 ADAARN Cc1nnc(CN(C)[C@H](C)C2CC2)o1 69464813 343425230 /nfs/dbraw/zinc/42/52/30/343425230.db2.gz SIYPIJBGIHHSNZ-SSDOTTSWSA-N 0 0 195.266 1.608 50 0 ADAARN Cc1cc(CN(C)C(=O)C(C)C)no1 69485535 343425399 /nfs/dbraw/zinc/42/53/99/343425399.db2.gz WYKZHABHHPPJOO-UHFFFAOYSA-N 0 0 196.250 1.597 50 0 ADAARN Cc1ccc(N)cc1O[C@H]1CCOC1 69606750 343426344 /nfs/dbraw/zinc/42/63/44/343426344.db2.gz GQNZJKNVZLBNCH-JTQLQIEISA-N 0 0 193.246 1.745 50 0 in-vitro ADAARN Cc1ccc(N)cc1O[C@@H]1CCOC1 69606748 343426604 /nfs/dbraw/zinc/42/66/04/343426604.db2.gz GQNZJKNVZLBNCH-SNVBAGLBSA-N 0 0 193.246 1.745 50 0 in-vitro ADAARN Cc1cn(-c2cccnc2)nc1N 69760410 343439300 /nfs/dbraw/zinc/43/93/00/343439300.db2.gz KSDBTFDXGJIKHK-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN Cc1cn(-c2ncccc2F)nc1N 69760438 343439422 /nfs/dbraw/zinc/43/94/22/343439422.db2.gz PBTLTYKYQQZONE-UHFFFAOYSA-N 0 0 192.197 1.297 50 0 in-vitro ADAARN Cc1cn(C(F)F)nc1N 69760312 343439540 /nfs/dbraw/zinc/43/95/40/343439540.db2.gz FPEKOMYMHCVGFP-UHFFFAOYSA-N 0 0 147.128 1.169 50 0 ADAARN CC(C)Oc1cc(N)ccc1C(N)=O 69764562 343440384 /nfs/dbraw/zinc/44/03/84/343440384.db2.gz CPJGYRKDUVSLEY-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 in-vitro ADAARN CC(C)(C)c1cccnc1N 69841404 343444542 /nfs/dbraw/zinc/44/45/42/343444542.db2.gz ZVIHONOPAHXSGO-UHFFFAOYSA-N 0 0 150.225 1.961 50 0 ADAARN CC(C)(C)[C@H]1C[C@H](O)CCO1 69850640 343448283 /nfs/dbraw/zinc/44/82/83/343448283.db2.gz FKIAORYWWSODLH-HTQZYQBOSA-N 0 0 158.241 1.572 50 0 ADAARN CC(C)[C@@H]1CC(=O)CCO1 69850973 343448318 /nfs/dbraw/zinc/44/83/18/343448318.db2.gz CRSWIMMUXWVIFI-QMMMGPOBSA-N 0 0 142.198 1.391 50 0 in-vitro ADAARN CC(C)(C)[C@H]1CC(=O)CCO1 69850862 343448356 /nfs/dbraw/zinc/44/83/56/343448356.db2.gz QXUVQKXIDSHNNN-MRVPVSSYSA-N 0 0 156.225 1.781 50 0 ADAARN CC(C)(C)[C@@H]1CC(=O)CCO1 69850861 343448439 /nfs/dbraw/zinc/44/84/39/343448439.db2.gz QXUVQKXIDSHNNN-QMMMGPOBSA-N 0 0 156.225 1.781 50 0 ADAARN CC(C)[C@H]1CC(=O)CCO1 69850974 343448465 /nfs/dbraw/zinc/44/84/65/343448465.db2.gz CRSWIMMUXWVIFI-MRVPVSSYSA-N 0 0 142.198 1.391 50 0 in-vitro ADAARN CC(C)(C)[C@@H]1C[C@@H](O)CCO1 69850642 343448487 /nfs/dbraw/zinc/44/84/87/343448487.db2.gz FKIAORYWWSODLH-YUMQZZPRSA-N 0 0 158.241 1.572 50 0 ADAARN CC(C)(C)[C@@H]1C[C@H](O)CCO1 69850639 343448562 /nfs/dbraw/zinc/44/85/62/343448562.db2.gz FKIAORYWWSODLH-SFYZADRCSA-N 0 0 158.241 1.572 50 0 ADAARN CC(C)(C)[C@H]1C[C@@H](O)CCO1 69850644 343448572 /nfs/dbraw/zinc/44/85/72/343448572.db2.gz FKIAORYWWSODLH-JGVFFNPUSA-N 0 0 158.241 1.572 50 0 ADAARN Cc1c(F)ccc2ccc(=O)[nH]c12 70054974 343471033 /nfs/dbraw/zinc/47/10/33/343471033.db2.gz WNWBWFFOBFDJRW-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 ADAARN Cc1nccn1CC(C)C 70162755 343476113 /nfs/dbraw/zinc/47/61/13/343476113.db2.gz SVNWKKJQEFIURY-UHFFFAOYSA-N 0 0 138.214 1.848 50 0 ADAARN CNC(=O)/C=C/c1cccc(C)c1 70186697 343477059 /nfs/dbraw/zinc/47/70/59/343477059.db2.gz JCTFYJFCEUTNLD-VOTSOKGWSA-N 0 0 175.231 1.754 50 0 ADAARN CCC(=O)c1nccn1C 70184068 343477108 /nfs/dbraw/zinc/47/71/08/343477108.db2.gz TZGBXWXLIIWHSW-UHFFFAOYSA-N 0 0 138.170 1.013 50 0 in-vitro ADAARN CNC(=O)COc1cc(C)cc(C)c1 70186620 343477269 /nfs/dbraw/zinc/47/72/69/343477269.db2.gz LOOJSPNQAPJTPR-UHFFFAOYSA-N 0 0 193.246 1.428 50 0 ADAARN CCn1ccnc1C(C)=O 70184790 343477475 /nfs/dbraw/zinc/47/74/75/343477475.db2.gz PCIHJYSVYWNLNU-UHFFFAOYSA-N 0 0 138.170 1.106 50 0 in-vitro ADAARN CNC(=O)Cc1ccccc1F 70186729 343477650 /nfs/dbraw/zinc/47/76/50/343477650.db2.gz KMLXIQFZZZWADQ-UHFFFAOYSA-N 0 0 167.183 1.114 50 0 ADAARN CNC(=O)c1cc(-c2ccco2)on1 70187155 343477658 /nfs/dbraw/zinc/47/76/58/343477658.db2.gz NSAZIKVAHDKCML-UHFFFAOYSA-N 0 0 192.174 1.294 50 0 ADAARN CCCNC(=O)[C@@H]1C[C@@H]1C 70186787 343477668 /nfs/dbraw/zinc/47/76/68/343477668.db2.gz VRDNAEQRSULRGT-NKWVEPMBSA-N 0 0 141.214 1.169 50 0 ADAARN CCCNC(=O)[C@H]1C[C@H]1C 70186790 343477680 /nfs/dbraw/zinc/47/76/80/343477680.db2.gz VRDNAEQRSULRGT-RQJHMYQMSA-N 0 0 141.214 1.169 50 0 ADAARN CNC(=O)c1cccc2cccnc12 70186855 343477682 /nfs/dbraw/zinc/47/76/82/343477682.db2.gz UKXDZOZWBDCBGL-UHFFFAOYSA-N 0 0 186.214 1.594 50 0 ADAARN CNC(=O)c1ccc(Cl)cc1F 70187162 343477720 /nfs/dbraw/zinc/47/77/20/343477720.db2.gz TVLUSSIPJPELLT-UHFFFAOYSA-N 0 0 187.601 1.839 50 0 ADAARN CCCNC(=O)[C@@H]1C[C@H]1C 70186789 343477773 /nfs/dbraw/zinc/47/77/73/343477773.db2.gz VRDNAEQRSULRGT-RNFRBKRXSA-N 0 0 141.214 1.169 50 0 ADAARN CNC(=O)C1(c2ccccc2)CC1 70186862 343477778 /nfs/dbraw/zinc/47/77/78/343477778.db2.gz CJXWNXYLKIDVBP-UHFFFAOYSA-N 0 0 175.231 1.464 50 0 ADAARN CN1C(=O)Cc2cc(C=O)ccc21 70187363 343478473 /nfs/dbraw/zinc/47/84/73/343478473.db2.gz GRMNJRZDZIPZHT-UHFFFAOYSA-N 0 0 175.187 1.018 50 0 ADAARN CC1(C)CN(C(=O)C2CC2)CCO1 70226496 343481184 /nfs/dbraw/zinc/48/11/84/343481184.db2.gz GBEKJAYAEVWDQS-UHFFFAOYSA-N 0 0 183.251 1.034 50 0 ADAARN CCC(=O)N(C)C(C)C 70225537 343481385 /nfs/dbraw/zinc/48/13/85/343481385.db2.gz FUNWARJNYBEYBG-UHFFFAOYSA-N 0 0 129.203 1.263 50 0 ADAARN Cc1ccc(CNC(=O)C(C)C)cn1 70226979 343481671 /nfs/dbraw/zinc/48/16/71/343481671.db2.gz JXYJWVYVMGQEBW-UHFFFAOYSA-N 0 0 192.262 1.662 50 0 ADAARN CNC(=O)[C@@H](C)Oc1ccccc1F 70233763 343485192 /nfs/dbraw/zinc/48/51/92/343485192.db2.gz NMPVDSCRKVPYDT-SSDOTTSWSA-N 0 0 197.209 1.339 50 0 ADAARN CNC(=O)[C@H](C)Oc1ccccc1F 70233761 343485250 /nfs/dbraw/zinc/48/52/50/343485250.db2.gz NMPVDSCRKVPYDT-ZETCQYMHSA-N 0 0 197.209 1.339 50 0 ADAARN CCc1cc(Cl)cnc1N 70406381 343486850 /nfs/dbraw/zinc/48/68/50/343486850.db2.gz QBDUINULKYLDKU-UHFFFAOYSA-N 0 0 156.616 1.880 50 0 ADAARN CCCc1nc(N)nc(C(C)C)n1 70531908 343489067 /nfs/dbraw/zinc/48/90/67/343489067.db2.gz QBBURPZUNKKTEK-UHFFFAOYSA-N 0 0 180.255 1.530 50 0 ADAARN CC(C)c1nc(C=O)c[nH]1 70543987 343489804 /nfs/dbraw/zinc/48/98/04/343489804.db2.gz OMYAWECGLHHZTB-UHFFFAOYSA-N 0 0 138.170 1.346 50 0 ADAARN NC(=O)N1CCc2ccccc2CC1 70559590 343490315 /nfs/dbraw/zinc/49/03/15/343490315.db2.gz BTAWVJJDLLPXMX-UHFFFAOYSA-N 0 0 190.246 1.166 50 0 ADAARN FC(F)(F)Cc1nc(Cl)n[nH]1 70584194 343496483 /nfs/dbraw/zinc/49/64/83/343496483.db2.gz LMJIQUPBRNUUOX-UHFFFAOYSA-N 0 0 185.536 1.563 50 0 ADAARN CC(C)c1nnc2c(Cl)nccn12 70616306 343503121 /nfs/dbraw/zinc/50/31/21/343503121.db2.gz MFTBJYOSQWWQBN-UHFFFAOYSA-N 0 0 196.641 1.901 50 0 in-vitro ADAARN CC[C@@H](COC)Nc1ccccn1 70626004 343506932 /nfs/dbraw/zinc/50/69/32/343506932.db2.gz WWROXNHBJGRQOC-VIFPVBQESA-N 0 0 180.251 1.919 50 0 ADAARN CC[C@H](COC)Nc1ccccn1 70626005 343506965 /nfs/dbraw/zinc/50/69/65/343506965.db2.gz WWROXNHBJGRQOC-SECBINFHSA-N 0 0 180.251 1.919 50 0 ADAARN Cc1ccc(NCc2ncc[nH]2)nc1 70646541 343517584 /nfs/dbraw/zinc/51/75/84/343517584.db2.gz VKNRNDZYOYIHDZ-UHFFFAOYSA-N 0 0 188.234 1.725 50 0 ADAARN C[NH+](C)C1(CC(=O)[O-])CCCC1 70651434 343519364 /nfs/dbraw/zinc/51/93/64/343519364.db2.gz HBJANXPJBMFKRB-UHFFFAOYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN Cc1nccn1-c1ccc(O)cc1 70651364 343519398 /nfs/dbraw/zinc/51/93/98/343519398.db2.gz LJPLOQIJTWHHOM-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 ADAARN CC(C)c1nc(N)ns1 70651520 343519405 /nfs/dbraw/zinc/51/94/05/343519405.db2.gz QGXXNRYSKCUSPR-UHFFFAOYSA-N 0 0 143.215 1.244 50 0 ADAARN Cc1ccc(CCCO)cn1 70651961 343519661 /nfs/dbraw/zinc/51/96/61/343519661.db2.gz AFJHHIDLQVUQEK-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 in-vitro ADAARN CC1(C)CCC(S(N)(=O)=O)CC1 70654768 343520406 /nfs/dbraw/zinc/52/04/06/343520406.db2.gz OJKXYRPFRFQMNH-UHFFFAOYSA-N 0 0 191.296 1.244 50 0 in-vitro ADAARN CNC(=O)c1ccc(Cl)cn1 70657640 343520839 /nfs/dbraw/zinc/52/08/39/343520839.db2.gz HJMYEEJSNNQECC-UHFFFAOYSA-N 0 0 170.599 1.095 50 0 ADAARN Cc1cnn(-c2cccc(O)c2)c1 70675374 343523386 /nfs/dbraw/zinc/52/33/86/343523386.db2.gz MHHANIUFVPEFBD-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 ADAARN Cc1cnn(-c2ccc(O)cc2)c1 70675373 343523564 /nfs/dbraw/zinc/52/35/64/343523564.db2.gz BTTLSFUSQWHJIH-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 in-vitro ADAARN CC1(C)CCC[C@@]([NH3+])(C(=O)[O-])C1 70683840 343524302 /nfs/dbraw/zinc/52/43/02/343524302.db2.gz NNLUUBZIUUDZLR-VIFPVBQESA-N 0 0 171.240 1.369 50 0 ADAARN CC1(C)CCC[C@]([NH3+])(C(=O)[O-])C1 70683838 343524362 /nfs/dbraw/zinc/52/43/62/343524362.db2.gz NNLUUBZIUUDZLR-SECBINFHSA-N 0 0 171.240 1.369 50 0 ADAARN Cc1ccn(C2CCOCC2)n1 70688124 343525680 /nfs/dbraw/zinc/52/56/80/343525680.db2.gz PCXQLYQQERDIAY-UHFFFAOYSA-N 0 0 166.224 1.543 50 0 ADAARN O[C@@H]1CCC[C@@H](C2CCOCC2)C1 70774279 343531142 /nfs/dbraw/zinc/53/11/42/343531142.db2.gz KWGYQRYXKBCITJ-GHMZBOCLSA-N 0 0 184.279 1.964 50 0 ADAARN O[C@@H]1CCC[C@H](C2CCOCC2)C1 70774277 343531158 /nfs/dbraw/zinc/53/11/58/343531158.db2.gz KWGYQRYXKBCITJ-WDEREUQCSA-N 0 0 184.279 1.964 50 0 ADAARN CC[C@H](O)CCc1cccnc1 70777484 343531681 /nfs/dbraw/zinc/53/16/81/343531681.db2.gz PFKZVHVRYGFYPH-JTQLQIEISA-N 0 0 165.236 1.785 50 0 in-vitro ADAARN O[C@H]1CCC[C@H](C2CCOCC2)C1 70774283 343531785 /nfs/dbraw/zinc/53/17/85/343531785.db2.gz KWGYQRYXKBCITJ-QWRGUYRKSA-N 0 0 184.279 1.964 50 0 ADAARN C=CC(=O)NCc1scnc1C 70837296 343536399 /nfs/dbraw/zinc/53/63/99/343536399.db2.gz MFJYWEUEUITDNN-UHFFFAOYSA-N 0 0 182.248 1.254 50 0 ADAARN Nc1nsc(C2CCOCC2)n1 70839922 343536765 /nfs/dbraw/zinc/53/67/65/343536765.db2.gz WDHZFAPKPRYUSC-UHFFFAOYSA-N 0 0 185.252 1.014 50 0 ADAARN Cc1c[nH]c(=O)cc1Br 72192621 343560208 /nfs/dbraw/zinc/56/02/08/343560208.db2.gz UDZAXCAFAWNUAN-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 ADAARN Cc1nc(Cl)ccc1CO 72225901 343566453 /nfs/dbraw/zinc/56/64/53/343566453.db2.gz CTCQLOYWGIDQDZ-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 ADAARN Cc1cc(F)ncc1O 72265974 343568061 /nfs/dbraw/zinc/56/80/61/343568061.db2.gz TUUUGYGFGFUHAC-UHFFFAOYSA-N 0 0 127.118 1.235 50 0 in-vitro ADAARN CCc1cc(C2CC2)nc(N)n1 70952351 343544118 /nfs/dbraw/zinc/54/41/18/343544118.db2.gz HPJJCKAEOMSUDS-UHFFFAOYSA-N 0 0 163.224 1.499 50 0 in-vitro ADAARN CCC(=O)NCc1cc(C)oc1C 70969674 343546038 /nfs/dbraw/zinc/54/60/38/343546038.db2.gz PIJBWWMGHFRXSN-UHFFFAOYSA-N 0 0 181.235 1.923 50 0 ADAARN CCc1nn(C)cc1Br 76819575 343579885 /nfs/dbraw/zinc/57/98/85/343579885.db2.gz FYLFWBNPLFJESH-UHFFFAOYSA-N 0 0 189.056 1.745 50 0 in-vitro ADAARN CC(C)Oc1cc(C(N)=O)ccc1N 71009950 343547661 /nfs/dbraw/zinc/54/76/61/343547661.db2.gz XKYGJELHBZEFMZ-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 ADAARN CCOC(=O)c1nc2cc[nH]cc-2n1 71009295 343547665 /nfs/dbraw/zinc/54/76/65/343547665.db2.gz IRKUAHWNUMPODE-UHFFFAOYSA-N 0 0 191.190 1.135 50 0 ADAARN CCc1nc(C2CC2)cc(=O)[nH]1 71003202 343547930 /nfs/dbraw/zinc/54/79/30/343547930.db2.gz BQBYKTQDSJAMMS-UHFFFAOYSA-N 0 0 164.208 1.210 50 0 ADAARN C[C@H](O)c1nc2c(s1)COCC2 71026673 343549440 /nfs/dbraw/zinc/54/94/40/343549440.db2.gz KRISORPCWOQZAV-YFKPBYRVSA-N 0 0 185.248 1.269 50 0 ADAARN CCCc1nnc(Cl)n1C 71052652 343550142 /nfs/dbraw/zinc/55/01/42/343550142.db2.gz MQBMDKMULWTQPI-UHFFFAOYSA-N 0 0 159.620 1.421 50 0 ADAARN Clc1nncn1Cc1ccccc1 71052917 343550157 /nfs/dbraw/zinc/55/01/57/343550157.db2.gz NAVQHWPEKVOZQS-UHFFFAOYSA-N 0 0 193.637 1.980 50 0 ADAARN Cn1c(Cl)nnc1C(C)(C)C 71052658 343550355 /nfs/dbraw/zinc/55/03/55/343550355.db2.gz XWNGBTOVHHLKFM-UHFFFAOYSA-N 0 0 173.647 1.766 50 0 ADAARN Cc1cnc(Cl)c(N)c1N 71255696 343551458 /nfs/dbraw/zinc/55/14/58/343551458.db2.gz BLARZXAWOHCFBD-UHFFFAOYSA-N 0 0 157.604 1.208 50 0 ADAARN Cc1cc(Br)cc(N)n1 71250771 343551478 /nfs/dbraw/zinc/55/14/78/343551478.db2.gz BYYGANJGMXVLND-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1cc(N)c(F)cn1 71256063 343551514 /nfs/dbraw/zinc/55/15/14/343551514.db2.gz UQCCFTSJZJJSJI-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN Cc1ccnc2c(=O)cc[nH]c12 71256131 343551541 /nfs/dbraw/zinc/55/15/41/343551541.db2.gz MXRZEMVREZXQAZ-UHFFFAOYSA-N 0 0 160.176 1.232 50 0 ADAARN CC1=NS(=O)(=O)c2ccccc21 71372389 343552251 /nfs/dbraw/zinc/55/22/51/343552251.db2.gz KBNUKJSZKJGXGU-UHFFFAOYSA-N 0 0 181.216 1.198 50 0 ADAARN Cc1ncc(CO)n1-c1ccccc1 71372285 343552262 /nfs/dbraw/zinc/55/22/62/343552262.db2.gz LCFSTJUTFGHJNA-UHFFFAOYSA-N 0 0 188.230 1.673 50 0 in-vitro ADAARN Cc1cccc2c1CC[NH2+][C@@H]2C(=O)[O-] 71373550 343552269 /nfs/dbraw/zinc/55/22/69/343552269.db2.gz XJJVZQAVNSNXPG-JTQLQIEISA-N 0 0 191.230 1.266 50 0 in-vitro ADAARN C[C@H]1CC(=O)N(C)c2ccccc2N1 71372449 343552286 /nfs/dbraw/zinc/55/22/86/343552286.db2.gz PSLSPNGEQIRGRC-QMMMGPOBSA-N 0 0 190.246 1.854 50 0 in-vitro ADAARN C[NH2+]C1(CC(=O)[O-])CCCCC1 71372387 343552354 /nfs/dbraw/zinc/55/23/54/343552354.db2.gz ZZFIRFWKLIGPQR-UHFFFAOYSA-N 0 0 171.240 1.383 50 0 in-vitro ADAARN CCc1ccc(CC(=O)NC)cc1 71375883 343552362 /nfs/dbraw/zinc/55/23/62/343552362.db2.gz DNQKRBFXWKUFLX-UHFFFAOYSA-N 0 0 177.247 1.538 50 0 ADAARN Cc1cc2cc[nH]c2c(=O)[nH]1 71372405 343552435 /nfs/dbraw/zinc/55/24/35/343552435.db2.gz YNCVOFVJUZQLFT-UHFFFAOYSA-N 0 0 148.165 1.165 50 0 in-vitro ADAARN Cc1nc(Cl)cc2nncn12 71372328 343552476 /nfs/dbraw/zinc/55/24/76/343552476.db2.gz RVAIQSKWWCNIDC-UHFFFAOYSA-N 0 0 168.587 1.086 50 0 in-vitro ADAARN Cc1cccc2c1CC[NH2+][C@H]2C(=O)[O-] 71373554 343552490 /nfs/dbraw/zinc/55/24/90/343552490.db2.gz XJJVZQAVNSNXPG-SNVBAGLBSA-N 0 0 191.230 1.266 50 0 in-vitro ADAARN Cc1cc(NC(=O)n2ccnc2)no1 71405341 343552532 /nfs/dbraw/zinc/55/25/32/343552532.db2.gz UJGPIABFPMWOKJ-UHFFFAOYSA-N 0 0 192.178 1.260 50 0 ADAARN CC(C)c1c(O)n2nccc2[nH]c1=O 71475078 343552998 /nfs/dbraw/zinc/55/29/98/343552998.db2.gz NFPQUJXMVVUSJD-UHFFFAOYSA-N 0 0 193.206 1.264 50 0 ADAARN Cc1nnc(Cl)o1 71495181 343554077 /nfs/dbraw/zinc/55/40/77/343554077.db2.gz NXUWBIXKUYNECL-UHFFFAOYSA-N 0 0 118.523 1.031 50 0 in-vitro ADAARN CCc1nnc(Cl)o1 71495225 343554104 /nfs/dbraw/zinc/55/41/04/343554104.db2.gz VWSJJNAECOUKRS-UHFFFAOYSA-N 0 0 132.550 1.285 50 0 ADAARN CC(C)c1nnc(Cl)o1 71495354 343554193 /nfs/dbraw/zinc/55/41/93/343554193.db2.gz NJQDEQNMPBIPEW-UHFFFAOYSA-N 0 0 146.577 1.846 50 0 ADAARN Cc1cc(C)c([C@@H](O)CO)cc1C 71498215 343555149 /nfs/dbraw/zinc/55/51/49/343555149.db2.gz FVJSGYNLEJYTGJ-NSHDSACASA-N 0 0 180.247 1.638 50 0 ADAARN Cc1cc(C)c([C@H](O)CO)cc1C 71498213 343555236 /nfs/dbraw/zinc/55/52/36/343555236.db2.gz FVJSGYNLEJYTGJ-LLVKDONJSA-N 0 0 180.247 1.638 50 0 ADAARN Cc1cn2cc(F)ccc2n1 71570985 343556546 /nfs/dbraw/zinc/55/65/46/343556546.db2.gz WONXJLGGXFXNFQ-UHFFFAOYSA-N 0 0 150.156 1.782 50 0 in-vitro ADAARN Cc1nn(C)c2nccc(Cl)c12 71607036 343556569 /nfs/dbraw/zinc/55/65/69/343556569.db2.gz NJYNJEXXULEPRX-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 in-vitro ADAARN Cc1ccnnc1C 71621124 343556865 /nfs/dbraw/zinc/55/68/65/343556865.db2.gz PCFHSNOQBDATHE-UHFFFAOYSA-N 0 0 108.144 1.093 50 0 in-vitro ADAARN C[NH+](C)CCc1ccccc1C(=O)[O-] 71610581 343556944 /nfs/dbraw/zinc/55/69/44/343556944.db2.gz NBBXSWKUFZWAMU-UHFFFAOYSA-N 0 0 193.246 1.489 50 0 in-vitro ADAARN Cc1cc(Cl)cc(CO)n1 71625236 343557057 /nfs/dbraw/zinc/55/70/57/343557057.db2.gz XNIABQWETIDWCR-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 ADAARN CCC(O)(CC)C(C)=O 71772978 343557446 /nfs/dbraw/zinc/55/74/46/343557446.db2.gz UBECYTIJBIPMRM-UHFFFAOYSA-N 0 0 130.187 1.127 50 0 ADAARN C[C@H]1C[C@@H](Oc2ccccc2)C(=O)O1 71773649 343557453 /nfs/dbraw/zinc/55/74/53/343557453.db2.gz ZRBXKBKAFHUKEJ-WCBMZHEXSA-N 0 0 192.214 1.769 50 0 ADAARN CCC(O)(CC)C1CC1 71766958 343557472 /nfs/dbraw/zinc/55/74/72/343557472.db2.gz LLYXLODHKZHORK-UHFFFAOYSA-N 0 0 128.215 1.948 50 0 ADAARN Cc1cc(CO)c(C)cc1O 71773660 343557492 /nfs/dbraw/zinc/55/74/92/343557492.db2.gz YDUMJRNWSQBETB-UHFFFAOYSA-N 0 0 152.193 1.501 50 0 ADAARN Cc1cnc(C(F)(F)F)cn1 71773600 343557534 /nfs/dbraw/zinc/55/75/34/343557534.db2.gz XZOKPWSKJRCLQO-UHFFFAOYSA-N 0 0 162.114 1.804 50 0 in-vitro ADAARN CN1c2ccccc2[C@H](O)C1(C)C 71773213 343557537 /nfs/dbraw/zinc/55/75/37/343557537.db2.gz FVRJTKGEULCVLR-JTQLQIEISA-N 0 0 177.247 1.948 50 0 ADAARN CCCCC(=O)C(=O)N(CC)CC 71773050 343557549 /nfs/dbraw/zinc/55/75/49/343557549.db2.gz RJIYYIFOXQRIGZ-UHFFFAOYSA-N 0 0 185.267 1.614 50 0 ADAARN C[C@H]1C[C@H](Oc2ccccc2)C(=O)O1 71773647 343557554 /nfs/dbraw/zinc/55/75/54/343557554.db2.gz ZRBXKBKAFHUKEJ-WPRPVWTQSA-N 0 0 192.214 1.769 50 0 ADAARN CNC(=S)c1ccccc1NC 71773203 343557568 /nfs/dbraw/zinc/55/75/68/343557568.db2.gz YNOOSVRLRNOXSA-UHFFFAOYSA-N 0 0 180.276 1.623 50 0 ADAARN CCC(CC)(CC)NC=O 71773125 343557585 /nfs/dbraw/zinc/55/75/85/343557585.db2.gz XDEUHQBJZIKRNB-UHFFFAOYSA-N 0 0 143.230 1.701 50 0 ADAARN C[C@H]1NC(=O)C[C@@H]1c1ccccc1 71773663 343557591 /nfs/dbraw/zinc/55/75/91/343557591.db2.gz ZIZRQVWVGIHEIC-SCZZXKLOSA-N 0 0 175.231 1.679 50 0 ADAARN C/C=C/C 71771985 343557598 /nfs/dbraw/zinc/55/75/98/343557598.db2.gz IAQRGUVFOMOMEM-ONEGZZNKSA-N 0 0 56.108 1.582 50 0 in-vitro ADAARN CN1C[C@H](c2ccccc2)CC1=O 71773438 343557625 /nfs/dbraw/zinc/55/76/25/343557625.db2.gz NJSMSOSBMMZSSB-SNVBAGLBSA-N 0 0 175.231 1.632 50 0 ADAARN CN(C)C(=S)c1ccncc1 71773361 343557626 /nfs/dbraw/zinc/55/76/26/343557626.db2.gz LEBCQJONSADYHM-UHFFFAOYSA-N 0 0 166.249 1.319 50 0 ADAARN CN1C[C@@H](c2ccccc2)CC1=O 71773439 343557655 /nfs/dbraw/zinc/55/76/55/343557655.db2.gz NJSMSOSBMMZSSB-JTQLQIEISA-N 0 0 175.231 1.632 50 0 ADAARN CCn1c(CO)nc2cc(F)ccc21 71743955 343557680 /nfs/dbraw/zinc/55/76/80/343557680.db2.gz XVYVKTJYJJJGSE-UHFFFAOYSA-N 0 0 194.209 1.688 50 0 ADAARN CNC(=O)N(C)C(=O)c1ccccc1 71774353 343557873 /nfs/dbraw/zinc/55/78/73/343557873.db2.gz PXBSNCRNNKRWEQ-UHFFFAOYSA-N 0 0 192.218 1.098 50 0 ADAARN CN1C(=O)Cc2cc(Cl)ccc21 71774284 343557926 /nfs/dbraw/zinc/55/79/26/343557926.db2.gz ONTWHPOGWLOYFI-UHFFFAOYSA-N 0 0 181.622 1.859 50 0 in-vitro ADAARN C[C@@]1(O)C[C@@H]2C[C@H](O)C[C@]2(C)C1 71785564 343557931 /nfs/dbraw/zinc/55/79/31/343557931.db2.gz DICXLYKSRYTWHZ-AXTSPUMRSA-N 0 0 170.252 1.308 50 0 ADAARN CC[C@@H](Cc1ccccc1)C(N)=O 71774078 343557957 /nfs/dbraw/zinc/55/79/57/343557957.db2.gz CQJLRERRATXQIE-JTQLQIEISA-N 0 0 177.247 1.741 50 0 ADAARN C[C@]12C[C@@H](O)C=C[C@@]1(C)C2 71785576 343558013 /nfs/dbraw/zinc/55/80/13/343558013.db2.gz VAYICGRPGWXKOH-XHNCKOQMSA-N 0 0 138.210 1.724 50 0 ADAARN CN(C)C(=O)Cc1cccc(Cl)c1 71773983 343558040 /nfs/dbraw/zinc/55/80/40/343558040.db2.gz JUZWVIWMTKAKFY-UHFFFAOYSA-N 0 0 197.665 1.971 50 0 ADAARN Cc1cnc2c(c1)CCC[C@@H]2C(N)=O 71774375 343558043 /nfs/dbraw/zinc/55/80/43/343558043.db2.gz KDCUJIVABVWMSY-VIFPVBQESA-N 0 0 190.246 1.295 50 0 ADAARN Cc1cnc2c(c1)CCC[C@H]2C(N)=O 71774374 343558077 /nfs/dbraw/zinc/55/80/77/343558077.db2.gz KDCUJIVABVWMSY-SECBINFHSA-N 0 0 190.246 1.295 50 0 ADAARN CC1=C[C@@H]2[C@@H](O)CC[C@H]12 71785558 343558083 /nfs/dbraw/zinc/55/80/83/343558083.db2.gz HCPDIGUAWVVHGT-CSMHCCOUSA-N 0 0 124.183 1.333 50 0 ADAARN C[C@H]1C(=O)N[C@@]2(C)C(Cl)=C[C@@H]12 71785288 343558112 /nfs/dbraw/zinc/55/81/12/343558112.db2.gz BHGQEWXOETYWBS-GLDDHUGJSA-N 0 0 171.627 1.264 50 0 ADAARN Cc1nnc(CO)n1-c1ccccc1 71774388 343558126 /nfs/dbraw/zinc/55/81/26/343558126.db2.gz SMRLTGRULNOMCO-UHFFFAOYSA-N 0 0 189.218 1.068 50 0 ADAARN C1S[C@@H]2CS[C@@H]3CS[C@H]1N32 71774272 343558152 /nfs/dbraw/zinc/55/81/52/343558152.db2.gz DWPKOYWBTAODAY-HSUXUTPPSA-N 0 0 191.346 1.507 50 0 ADAARN CC[C@@]1(O)C[C@@H]2CC(=O)C[C@]2(C)C1 71785563 343558159 /nfs/dbraw/zinc/55/81/59/343558159.db2.gz IXHUEJKHLNGVLP-JMJZKYOTSA-N 0 0 182.263 1.907 50 0 ADAARN CC[C@H](Cc1ccccc1)C(N)=O 71774079 343558165 /nfs/dbraw/zinc/55/81/65/343558165.db2.gz CQJLRERRATXQIE-SNVBAGLBSA-N 0 0 177.247 1.741 50 0 ADAARN CC1=C[C@H]2CC[C@@H](O)[C@@H]12 71785556 343558183 /nfs/dbraw/zinc/55/81/83/343558183.db2.gz SXEOYWIRTJZBNT-PRJMDXOYSA-N 0 0 124.183 1.333 50 0 ADAARN C=CC=C 71775431 343558187 /nfs/dbraw/zinc/55/81/87/343558187.db2.gz KAKZBPTYRLMSJV-UHFFFAOYSA-N 0 0 54.092 1.358 50 0 biogenic,in-man ADAARN CC1(C)CC(C)(C)C(=O)NC1=O 71773976 343558203 /nfs/dbraw/zinc/55/82/03/343558203.db2.gz ONDLMOXZQBYACX-UHFFFAOYSA-N 0 0 169.224 1.085 50 0 ADAARN CC1=CC=C[C@H]2CS(=O)(=O)C[C@@]12C 71785599 343558207 /nfs/dbraw/zinc/55/82/07/343558207.db2.gz GPRXMUYMNNKBQI-UWVGGRQHSA-N 0 0 198.287 1.553 50 0 ADAARN CC1=C[C@H]2CC[C@H](O)[C@@H]12 71785557 343558214 /nfs/dbraw/zinc/55/82/14/343558214.db2.gz SXEOYWIRTJZBNT-CSMHCCOUSA-N 0 0 124.183 1.333 50 0 ADAARN C[C@]12CC=CC[C@H]1OC(=O)N2 71785329 343558232 /nfs/dbraw/zinc/55/82/32/343558232.db2.gz QHZYHFLHUWZZKA-SVRRBLITSA-N 0 0 153.181 1.204 50 0 ADAARN CC1=C[C@@H](C)C(=O)N(CCO)C(C)=C1 71787000 343558289 /nfs/dbraw/zinc/55/82/89/343558289.db2.gz CGOBIORDBRZDMB-SECBINFHSA-N 0 0 195.262 1.307 50 0 ADAARN C[C@H]1C(=O)C[C@H]2[C@@H]1CC(=O)[C@@H]2C 71786895 343558389 /nfs/dbraw/zinc/55/83/89/343558389.db2.gz MNHAKBHLFJWUCV-WCTZXXKLSA-N 0 0 166.220 1.437 50 0 ADAARN CC1(C)C[C@@]2(C)CC[C@H](O)[C@H]2C1=O 71786060 343558405 /nfs/dbraw/zinc/55/84/05/343558405.db2.gz GARJDKVIPQIGFK-DKCNOQQISA-N 0 0 182.263 1.763 50 0 ADAARN CCc1cn(-c2ccccc2)nn1 71789036 343558439 /nfs/dbraw/zinc/55/84/39/343558439.db2.gz JIHFLRWZBPPLLH-UHFFFAOYSA-N 0 0 173.219 1.830 50 0 ADAARN C[C@]12CC=CC[C@H]1CS(=O)(=O)C2 71785846 343558447 /nfs/dbraw/zinc/55/84/47/343558447.db2.gz VLHYKCWMXYBIOW-DTWKUNHWSA-N 0 0 186.276 1.387 50 0 ADAARN Cc1nn(C)c2c1NCCS2 71790258 343558455 /nfs/dbraw/zinc/55/84/55/343558455.db2.gz ANHHISJPUMRETG-UHFFFAOYSA-N 0 0 169.253 1.246 50 0 in-vitro ADAARN C[C@]1(Cl)C(=O)[C@@H]2CCC[C@@]21O 71786047 343558505 /nfs/dbraw/zinc/55/85/05/343558505.db2.gz AFQQQWJBIBAFRO-APQOSEDMSA-N 0 0 174.627 1.098 50 0 ADAARN CC(C)[C@]12C[C@@H](O)C[C@H]1C2 71786843 343558507 /nfs/dbraw/zinc/55/85/07/343558507.db2.gz MUYYFVIMKFKTLK-CIUDSAMLSA-N 0 0 140.226 1.803 50 0 ADAARN CC1=C[C@@H]2CC(=O)[C@@H]2C1 71786287 343558526 /nfs/dbraw/zinc/55/85/26/343558526.db2.gz BGSSQZMMYMVVTK-RNFRBKRXSA-N 0 0 122.167 1.542 50 0 ADAARN CC1(C)C[C@@]2(C)CC[C@@H](O)[C@H]2C1=O 71786061 343558546 /nfs/dbraw/zinc/55/85/46/343558546.db2.gz GARJDKVIPQIGFK-VHSKPIJISA-N 0 0 182.263 1.763 50 0 ADAARN C[C@H]1C[C@H]2[C@H](CCC23OCCO3)C1=O 71786156 343558564 /nfs/dbraw/zinc/55/85/64/343558564.db2.gz GPLQSLHBTPFQHO-CIUDSAMLSA-N 0 0 196.246 1.365 50 0 ADAARN O[C@H]1C[C@@H]2C[C@H]1[C@@H]1CC[C@H]2C1 71785898 343558591 /nfs/dbraw/zinc/55/85/91/343558591.db2.gz WWYVXRWXUZUZQN-SVSWQMSJSA-N 0 0 152.237 1.803 50 0 ADAARN C[C@]12CC=CC[C@H]1C(=O)OC2 71785847 343558594 /nfs/dbraw/zinc/55/85/94/343558594.db2.gz AXYKEJBJRZLLQO-IONNQARKSA-N 0 0 152.193 1.516 50 0 ADAARN CCc1c[nH]cc1C(=O)OC 71864125 343559570 /nfs/dbraw/zinc/55/95/70/343559570.db2.gz UNZOBACLACMSCV-UHFFFAOYSA-N 0 0 153.181 1.364 50 0 in-vitro ADAARN Cc1nn(C)cc1[C@@H](O)C(F)(F)F 71791924 343558749 /nfs/dbraw/zinc/55/87/49/343558749.db2.gz JSSBLVQAMBWJIY-ZCFIWIBFSA-N 0 0 194.156 1.324 50 0 ADAARN CCC(=O)[C@@H]1CCOC1 71790328 343558756 /nfs/dbraw/zinc/55/87/56/343558756.db2.gz YVODTXUQMATKMV-ZCFIWIBFSA-N 0 0 128.171 1.002 50 0 in-vitro ADAARN CC[C@](C)(N)C(F)(F)F 71790384 343558780 /nfs/dbraw/zinc/55/87/80/343558780.db2.gz SXFSTVSZZSSYHD-BYPYZUCNSA-N 0 0 141.136 1.676 50 0 in-vitro ADAARN CC[C@@](C)(N)C(F)(F)F 71790385 343558783 /nfs/dbraw/zinc/55/87/83/343558783.db2.gz SXFSTVSZZSSYHD-SCSAIBSYSA-N 0 0 141.136 1.676 50 0 in-vitro ADAARN Cc1cc(N)n(CC2CCC2)n1 71791884 343558791 /nfs/dbraw/zinc/55/87/91/343558791.db2.gz YGNFQDFXXZVSKJ-UHFFFAOYSA-N 0 0 165.240 1.574 50 0 ADAARN Cc1cc(C)n2c(C=O)cnc2n1 71790413 343558808 /nfs/dbraw/zinc/55/88/08/343558808.db2.gz HWIPHTCMCUIBOM-UHFFFAOYSA-N 0 0 175.191 1.159 50 0 in-vitro ADAARN Cc1nn(C)cc1[C@H](O)C(F)(F)F 71791923 343558871 /nfs/dbraw/zinc/55/88/71/343558871.db2.gz JSSBLVQAMBWJIY-LURJTMIESA-N 0 0 194.156 1.324 50 0 ADAARN Cc1csc2cncnc12 71791785 343558874 /nfs/dbraw/zinc/55/88/74/343558874.db2.gz HCDWIFDKDPYXLO-UHFFFAOYSA-N 0 0 150.206 2.000 50 0 in-vitro ADAARN Cc1cc2ccn(C)c2c(=O)[nH]1 71790502 343558904 /nfs/dbraw/zinc/55/89/04/343558904.db2.gz BLBXUYONYDHBAA-UHFFFAOYSA-N 0 0 162.192 1.175 50 0 in-vitro ADAARN C[C@H]1CC[C@H](C)N1c1cn[nH]c1 71790727 343558942 /nfs/dbraw/zinc/55/89/42/343558942.db2.gz QAQCEUFOWQHWMY-YUMQZZPRSA-N 0 0 165.240 1.787 50 0 in-vitro ADAARN Cc1cc(N)n(C2CCC2)n1 71791874 343558981 /nfs/dbraw/zinc/55/89/81/343558981.db2.gz CZTSQAJDJOITRC-UHFFFAOYSA-N 0 0 151.213 1.499 50 0 ADAARN CNC(=O)Cc1ccc(OC)c(C)c1 72117580 343559368 /nfs/dbraw/zinc/55/93/68/343559368.db2.gz VVKBEFYGRGEMKK-UHFFFAOYSA-N 0 0 193.246 1.292 50 0 ADAARN Cc1ncc(Cl)cc1C=O 71864203 343559505 /nfs/dbraw/zinc/55/95/05/343559505.db2.gz ICFQRWWRWCBOTL-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 in-vitro ADAARN CC1(Nc2cc(Cl)nc(N)n2)CC1 72115230 343559536 /nfs/dbraw/zinc/55/95/36/343559536.db2.gz GJRBTWZAHCEVJF-UHFFFAOYSA-N 0 0 198.657 1.677 50 0 ADAARN Cc1cnc(Cl)o1 71863939 343559541 /nfs/dbraw/zinc/55/95/41/343559541.db2.gz CBCCZOGCQCTMGJ-UHFFFAOYSA-N 0 0 117.535 1.636 50 0 ADAARN Cc1cc(Cl)c2nc(N)nn2c1 71864338 343559543 /nfs/dbraw/zinc/55/95/43/343559543.db2.gz GPWFIOYGGIXBSZ-UHFFFAOYSA-N 0 0 182.614 1.273 50 0 ADAARN CCc1cnc(Br)nc1 72192067 343559948 /nfs/dbraw/zinc/55/99/48/343559948.db2.gz QEWPWMJZOZTSCU-UHFFFAOYSA-N 0 0 187.040 1.802 50 0 ADAARN Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1Cl 72191161 343559963 /nfs/dbraw/zinc/55/99/63/343559963.db2.gz BDJQIXJYDWABPQ-QMMMGPOBSA-N 0 0 199.637 1.733 50 0 in-vitro ADAARN Cc1nc(N)cc(Br)n1 72187462 343559996 /nfs/dbraw/zinc/55/99/96/343559996.db2.gz AEWWKIWMCYZMJY-UHFFFAOYSA-N 0 0 188.028 1.130 50 0 ADAARN Cc1nccc(Br)c1N 72194400 343560483 /nfs/dbraw/zinc/56/04/83/343560483.db2.gz ORELOTUWTIKRIW-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN CC(C)n1cnc(N)c1 72193493 343560710 /nfs/dbraw/zinc/56/07/10/343560710.db2.gz WTKBDVNJNVEEEN-UHFFFAOYSA-N 0 0 125.175 1.046 50 0 ADAARN CC(C)c1cncc(N)c1 72192708 343560826 /nfs/dbraw/zinc/56/08/26/343560826.db2.gz RQMPOFFDYKRZQY-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 ADAARN CCn1cnc(Br)c1 72193502 343560861 /nfs/dbraw/zinc/56/08/61/343560861.db2.gz MVFPZCLLTRWXOV-UHFFFAOYSA-N 0 0 175.029 1.666 50 0 ADAARN Cc1ccc(-n2[nH]ccc2=O)c(C)c1 72194176 343560895 /nfs/dbraw/zinc/56/08/95/343560895.db2.gz FRECUEFPAZJZBC-UHFFFAOYSA-N 0 0 188.230 1.782 50 0 in-vitro ADAARN Cc1cc(Br)ncc1O 72206893 343561984 /nfs/dbraw/zinc/56/19/84/343561984.db2.gz WVPKIILGXMPCGJ-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN CCc1ncc(F)c(Cl)n1 72204517 343561906 /nfs/dbraw/zinc/56/19/06/343561906.db2.gz LHABDPQNNJAAIJ-UHFFFAOYSA-N 0 0 160.579 1.832 50 0 ADAARN Cc1cc(Cl)ncc1O 72206894 343562028 /nfs/dbraw/zinc/56/20/28/343562028.db2.gz MEQPPYQIIPZDIH-UHFFFAOYSA-N 0 0 143.573 1.749 50 0 in-vitro ADAARN CC(C)c1nnc(CO)s1 72206856 343562036 /nfs/dbraw/zinc/56/20/36/343562036.db2.gz WUEXGIWANSQVGF-UHFFFAOYSA-N 0 0 158.226 1.154 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2c(F)cccc12 72206407 343562039 /nfs/dbraw/zinc/56/20/39/343562039.db2.gz PIKVISKCXVJRDR-UHFFFAOYSA-N 0 0 177.178 1.976 50 0 in-vitro ADAARN Cc1cc(C)c(Cl)nn1 72204536 343562117 /nfs/dbraw/zinc/56/21/17/343562117.db2.gz CIBIWQSBPWNHNJ-UHFFFAOYSA-N 0 0 142.589 1.747 50 0 in-vitro ADAARN CC(C)n1ccc(C=O)n1 72209628 343562923 /nfs/dbraw/zinc/56/29/23/343562923.db2.gz BQLFIVZVVNOHEI-UHFFFAOYSA-N 0 0 138.170 1.277 50 0 ADAARN Cc1nn(C(F)F)cc1N 72209434 343562968 /nfs/dbraw/zinc/56/29/68/343562968.db2.gz DCKALRNCOKMWAJ-UHFFFAOYSA-N 0 0 147.128 1.169 50 0 ADAARN CCCCc1ccnn1C 72209428 343563040 /nfs/dbraw/zinc/56/30/40/343563040.db2.gz NZKURQFJNXICPC-UHFFFAOYSA-N 0 0 138.214 1.763 50 0 ADAARN CCCCCn1ccnn1 72209317 343563073 /nfs/dbraw/zinc/56/30/73/343563073.db2.gz VWSWXWDRIFCYPV-UHFFFAOYSA-N 0 0 139.202 1.468 50 0 ADAARN CC(C)c1cc(C=O)no1 72209413 343563144 /nfs/dbraw/zinc/56/31/44/343563144.db2.gz BLRJQHGOMRISFN-UHFFFAOYSA-N 0 0 139.154 1.611 50 0 ADAARN Cc1ccc2o[nH]c(=O)c2c1 72209013 343563159 /nfs/dbraw/zinc/56/31/59/343563159.db2.gz OBDYDBSQRSCQMV-UHFFFAOYSA-N 0 0 149.149 1.430 50 0 ADAARN Cc1c(N)cnn1C(F)F 72209417 343563165 /nfs/dbraw/zinc/56/31/65/343563165.db2.gz KWEDSDOSHMXMQG-UHFFFAOYSA-N 0 0 147.128 1.169 50 0 in-vitro ADAARN Cc1nn(C)c(C=O)c1Cl 72209427 343563171 /nfs/dbraw/zinc/56/31/71/343563171.db2.gz JVYPCHJPARKYPI-UHFFFAOYSA-N 0 0 158.588 1.194 50 0 in-vitro ADAARN CCC(=O)c1ccc(OC)nc1 72225042 343565945 /nfs/dbraw/zinc/56/59/45/343565945.db2.gz QPQZLVUOFQEHBY-UHFFFAOYSA-N 0 0 165.192 1.683 50 0 in-vitro ADAARN Cc1cc(Cl)ncc1CO 72225879 343566611 /nfs/dbraw/zinc/56/66/11/343566611.db2.gz YLNNXCSAVNLBGV-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN Cc1cc(N)n(C(=O)OC(C)(C)C)n1 72230719 343566799 /nfs/dbraw/zinc/56/67/99/343566799.db2.gz XMDRIBPTIGVLOD-UHFFFAOYSA-N 0 0 197.238 1.557 50 0 in-vitro ADAARN Cc1cc(OCCF)ccc1N 72226353 343566873 /nfs/dbraw/zinc/56/68/73/343566873.db2.gz GRNURYYZWVWFHZ-UHFFFAOYSA-N 0 0 169.199 1.926 50 0 ADAARN CC1=Nc2ncccc2C1 72231265 343566928 /nfs/dbraw/zinc/56/69/28/343566928.db2.gz ZZUGRLSUBKFUPM-UHFFFAOYSA-N 0 0 132.166 1.730 50 0 ADAARN CC(C)n1c(CO)n[nH]c1=S 72226809 343566944 /nfs/dbraw/zinc/56/69/44/343566944.db2.gz WUDYFRBKFAHRPW-UHFFFAOYSA-N 0 0 173.241 1.014 50 0 ADAARN CCCCn1nccc1C=O 72226716 343566964 /nfs/dbraw/zinc/56/69/64/343566964.db2.gz ASHIUVHKQZMLDQ-UHFFFAOYSA-N 0 0 152.197 1.496 50 0 in-vitro ADAARN CC(C)Cn1nccc1C=O 72226663 343567174 /nfs/dbraw/zinc/56/71/74/343567174.db2.gz REYVYCVUZQZAEQ-UHFFFAOYSA-N 0 0 152.197 1.352 50 0 in-vitro ADAARN CNC(=O)Nc1cccc(F)c1 72226821 343567143 /nfs/dbraw/zinc/56/71/43/343567143.db2.gz FEURWIJJWVELHB-UHFFFAOYSA-N 0 0 168.171 1.577 50 0 ADAARN C[C@H]1Cc2cccnc2N1 72231248 343567167 /nfs/dbraw/zinc/56/71/67/343567167.db2.gz KZZRMJZSXZUPRA-LURJTMIESA-N 0 0 134.182 1.438 50 0 ADAARN Cc1ccnc2n[nH]cc12 72231162 343567170 /nfs/dbraw/zinc/56/71/70/343567170.db2.gz CVEAAUAFISZRDR-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 ADAARN Cc1nc(N)c(F)c(Cl)n1 72232740 343567273 /nfs/dbraw/zinc/56/72/73/343567273.db2.gz RDJZOWUMMHRHDK-UHFFFAOYSA-N 0 0 161.567 1.160 50 0 ADAARN CCc1nn(C)c(CC)c1C=O 72233226 343567278 /nfs/dbraw/zinc/56/72/78/343567278.db2.gz AESWCQFHUDAVDG-UHFFFAOYSA-N 0 0 166.224 1.357 50 0 in-vitro ADAARN Cc1nc(C)c(C=O)cc1F 72233210 343567281 /nfs/dbraw/zinc/56/72/81/343567281.db2.gz XOCQMYNHTCLCEK-UHFFFAOYSA-N 0 0 153.156 1.650 50 0 ADAARN CCc1ccc(C=O)cn1 72231338 343567336 /nfs/dbraw/zinc/56/73/36/343567336.db2.gz IXIJMGBBVFLJJR-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 ADAARN CCc1nc(C)ccc1C=O 72233207 343567387 /nfs/dbraw/zinc/56/73/87/343567387.db2.gz RQGNTWUGGXIPSE-UHFFFAOYSA-N 0 0 149.193 1.765 50 0 ADAARN Cc1cnc(C2CC(=O)C2)s1 72233230 343567562 /nfs/dbraw/zinc/56/75/62/343567562.db2.gz ZFXVNYVHWILIDT-UHFFFAOYSA-N 0 0 167.233 1.898 50 0 ADAARN CN(C#N)C(=O)OC(C)(C)C 72232890 343567631 /nfs/dbraw/zinc/56/76/31/343567631.db2.gz BCZUPEWQGRYJGF-UHFFFAOYSA-N 0 0 156.185 1.334 50 0 ADAARN CC(C)Cc1nnc[nH]1 72236843 343567702 /nfs/dbraw/zinc/56/77/02/343567702.db2.gz YFLPRBJVBXONAJ-UHFFFAOYSA-N 0 0 125.175 1.003 50 0 ADAARN CCc1ccnc(C=O)c1 72231373 343567712 /nfs/dbraw/zinc/56/77/12/343567712.db2.gz PJTWJHFVBSRCMW-UHFFFAOYSA-N 0 0 135.166 1.457 50 0 ADAARN CC1([C@H]([NH3+])C(=O)[O-])CCCCC1 72266229 343567908 /nfs/dbraw/zinc/56/79/08/343567908.db2.gz ZKVWUXSBUSFWDO-SSDOTTSWSA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN CC[C@H](C)F 72265588 343567911 /nfs/dbraw/zinc/56/79/11/343567911.db2.gz IXHWZHXLJJPXIS-BYPYZUCNSA-N 0 0 76.114 1.754 50 0 in-vitro ADAARN Cc1nc2s[nH]c(=O)c2c(C)c1C 72266345 343567966 /nfs/dbraw/zinc/56/79/66/343567966.db2.gz JPHLMDUCYQZHGZ-UHFFFAOYSA-N 0 0 194.259 1.910 50 0 in-vitro ADAARN CCCCO[C@H]1C[C@@H](O)C1(C)C 72266593 343568455 /nfs/dbraw/zinc/56/84/55/343568455.db2.gz WHKSHYVDDXUWES-BDAKNGLRSA-N 0 0 172.268 1.963 50 0 in-vitro ADAARN Cc1cc2cc[nH]c(=O)c2n1C 72266700 343568701 /nfs/dbraw/zinc/56/87/01/343568701.db2.gz FNJBVDBVANKVKC-UHFFFAOYSA-N 0 0 162.192 1.175 50 0 in-vitro ADAARN CCCCO[C@@H]1C[C@@H](O)C1(C)C 72266592 343568738 /nfs/dbraw/zinc/56/87/38/343568738.db2.gz WHKSHYVDDXUWES-RKDXNWHRSA-N 0 0 172.268 1.963 50 0 in-vitro ADAARN CCCCO[C@H]1C[C@H](O)C1(C)C 72266591 343568760 /nfs/dbraw/zinc/56/87/60/343568760.db2.gz WHKSHYVDDXUWES-IUCAKERBSA-N 0 0 172.268 1.963 50 0 in-vitro ADAARN C[S@](=O)c1c(N)cccc1Cl 72266571 343568771 /nfs/dbraw/zinc/56/87/71/343568771.db2.gz GTVNMFWKFIBXJM-LLVKDONJSA-N 0 0 189.667 1.660 50 0 in-vitro ADAARN CCCCO[C@@H]1C[C@H](O)C1(C)C 72266590 343568774 /nfs/dbraw/zinc/56/87/74/343568774.db2.gz WHKSHYVDDXUWES-DTWKUNHWSA-N 0 0 172.268 1.963 50 0 in-vitro ADAARN CNC(=O)NCCNc1ccccc1 72312643 343568917 /nfs/dbraw/zinc/56/89/17/343568917.db2.gz FDYUBEBTRLNSGI-UHFFFAOYSA-N 0 0 193.250 1.028 50 0 ADAARN Cc1nc(-n2cccc2)sc1CO 72332260 343568921 /nfs/dbraw/zinc/56/89/21/343568921.db2.gz HGQWDSJXKZJLAN-UHFFFAOYSA-N 0 0 194.259 1.735 50 0 ADAARN CC1(C)C(CO)C1(C)C 72305107 343568937 /nfs/dbraw/zinc/56/89/37/343568937.db2.gz JWMVEHPZNUNGIO-UHFFFAOYSA-N 0 0 128.215 1.661 50 0 in-vitro ADAARN Cc1cncc(-n2ccnc2)c1 72312141 343568983 /nfs/dbraw/zinc/56/89/83/343568983.db2.gz PGXFQQDQBSVFBS-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 in-vitro ADAARN CCn1nc(Br)cc1C 72339537 343569004 /nfs/dbraw/zinc/56/90/04/343569004.db2.gz MNYGGCBVTRYVBB-UHFFFAOYSA-N 0 0 189.056 1.974 50 0 ADAARN Cc1ccc(-n2ccnc2)cn1 72312968 343569016 /nfs/dbraw/zinc/56/90/16/343569016.db2.gz WVRGRAUQQFMCMY-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 in-vitro ADAARN Cc1cnc2c(cnn2C#N)c1 72334132 343569106 /nfs/dbraw/zinc/56/91/06/343569106.db2.gz RNGXPQDFLUSCNJ-UHFFFAOYSA-N 0 0 158.164 1.069 50 0 ADAARN Cc1ccncc1-n1ccnc1 72312847 343569120 /nfs/dbraw/zinc/56/91/20/343569120.db2.gz XQQGFPQIGHUHOM-UHFFFAOYSA-N 0 0 159.192 1.576 50 0 in-vitro ADAARN CC(C)[C@@H](C(N)=O)c1cccnc1 72313026 343569195 /nfs/dbraw/zinc/56/91/95/343569195.db2.gz HLXRHHIXRMLVKV-SECBINFHSA-N 0 0 178.235 1.307 50 0 in-vitro ADAARN CC[C@]1(C)CCNC(=O)CC1 72314734 343569211 /nfs/dbraw/zinc/56/92/11/343569211.db2.gz QFFNPBOUAOQSDA-VIFPVBQESA-N 0 0 155.241 1.703 50 0 in-vitro ADAARN CC(C)[C@H](C(N)=O)c1cccnc1 72313025 343569212 /nfs/dbraw/zinc/56/92/12/343569212.db2.gz HLXRHHIXRMLVKV-VIFPVBQESA-N 0 0 178.235 1.307 50 0 in-vitro ADAARN Cc1cccc2[nH]c(CO)cc12 72311918 343569235 /nfs/dbraw/zinc/56/92/35/343569235.db2.gz KNYZOFVHIZWWRJ-UHFFFAOYSA-N 0 0 161.204 1.969 50 0 in-vitro ADAARN CN1CCC[C@H]1c1nccnc1Cl 72343821 343569534 /nfs/dbraw/zinc/56/95/34/343569534.db2.gz WXAVKCTVNBNXFM-ZETCQYMHSA-N 0 0 197.669 1.897 50 0 ADAARN CC1(C)Cc2n[nH]cc2[C@H](O)C1 72415140 343569682 /nfs/dbraw/zinc/56/96/82/343569682.db2.gz ZSXSNTMXBUWFDQ-MRVPVSSYSA-N 0 0 166.224 1.416 50 0 ADAARN CC1(C)[C@H]2CC[C@]([NH3+])(CC(=O)[O-])[C@@H]1C2 72481833 343570815 /nfs/dbraw/zinc/57/08/15/343570815.db2.gz JSICQVCNVIFZPF-RNSXUZJQSA-N 0 0 197.278 1.615 50 0 ADAARN CCn1cc2cc(N)ccc2n1 72482084 343570826 /nfs/dbraw/zinc/57/08/26/343570826.db2.gz NADLTKBISYYXOX-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN CC1(C)[C@H]2C[C@]3(C)NC(=O)[C@@H]3C[C@H]21 72482017 343570849 /nfs/dbraw/zinc/57/08/49/343570849.db2.gz ROBFMLCWFZJVDF-GLLZPBPUSA-N 0 0 179.263 1.557 50 0 ADAARN CCC(CC)[NH+]1CCC(C(=O)[O-])CC1 74214792 343570946 /nfs/dbraw/zinc/57/09/46/343570946.db2.gz NGFSHBCPORJGEM-UHFFFAOYSA-N 0 0 199.294 1.972 50 0 ADAARN CC1(C)[C@H]2CC[C@H](C2)[C@@]1([NH3+])CC(=O)[O-] 72481830 343570999 /nfs/dbraw/zinc/57/09/99/343570999.db2.gz IMDDJEAXYUVJLB-RNSXUZJQSA-N 0 0 197.278 1.615 50 0 ADAARN CC1(C)[C@H]2CC[C@@]3(CC(=O)N3)[C@@H]1C2 72482018 343571057 /nfs/dbraw/zinc/57/10/57/343571057.db2.gz CMHNXVLYRMVZAU-VAOFZXAKSA-N 0 0 179.263 1.701 50 0 ADAARN Cc1cc(Cl)c2n[nH]nc2c1 73633905 343571065 /nfs/dbraw/zinc/57/10/65/343571065.db2.gz HQUABSURZAFGMF-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1ncc2c(c1C(N)=S)CCC2 72447003 343571085 /nfs/dbraw/zinc/57/10/85/343571085.db2.gz VGYKLPXTNVAZEW-UHFFFAOYSA-N 0 0 192.287 1.513 50 0 ADAARN Cc1cc2nc(Cl)ccn2n1 72482107 343571093 /nfs/dbraw/zinc/57/10/93/343571093.db2.gz CFBYPOBAHXWIFK-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 in-vitro ADAARN c1[nH]nc2c1N1CCC2CC1 72417741 343571106 /nfs/dbraw/zinc/57/11/06/343571106.db2.gz WWBSDFOPLPCLOJ-UHFFFAOYSA-N 0 0 149.197 1.107 50 0 ADAARN Cc1c(N)nnn1-c1ccc(F)cc1 74270636 343571606 /nfs/dbraw/zinc/57/16/06/343571606.db2.gz ZTFDLJHUUWDGPY-UHFFFAOYSA-N 0 0 192.197 1.297 50 0 ADAARN O=Cc1nc2cc(O)ccc2s1 74305383 343572086 /nfs/dbraw/zinc/57/20/86/343572086.db2.gz PVOVZUCXQPNRRF-UHFFFAOYSA-N 0 0 179.200 1.814 50 0 ADAARN O=Cc1cc(C2CCOCC2)[nH]n1 74304038 343572121 /nfs/dbraw/zinc/57/21/21/343572121.db2.gz AKZLWYSPUQKEIS-UHFFFAOYSA-N 0 0 180.207 1.116 50 0 ADAARN Nc1cn(CC(F)(F)F)cn1 74339967 343572195 /nfs/dbraw/zinc/57/21/95/343572195.db2.gz YGTJGXAKDLLYQV-UHFFFAOYSA-N 0 0 165.118 1.028 50 0 ADAARN Cc1ccc(-n2cc(N)nn2)cc1 74309216 343572233 /nfs/dbraw/zinc/57/22/33/343572233.db2.gz ZYCFPZOFGWZALJ-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN CCCCN(C)C(=O)c1cocn1 74695469 343573036 /nfs/dbraw/zinc/57/30/36/343573036.db2.gz REJCFRNDVHTBDW-UHFFFAOYSA-N 0 0 182.223 1.547 50 0 ADAARN C[NH+](C)Cc1ccsc1C(=O)[O-] 74941756 343574836 /nfs/dbraw/zinc/57/48/36/343574836.db2.gz ZDKXYLMFGMDYBT-UHFFFAOYSA-N 0 0 185.248 1.508 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)cc1NC(C)C 75103443 343575228 /nfs/dbraw/zinc/57/52/28/343575228.db2.gz XVWKJDNNRMRGGS-UHFFFAOYSA-N 0 0 192.262 1.914 50 0 ADAARN Cc1ncc(N)c(C2CC2)n1 75462091 343576567 /nfs/dbraw/zinc/57/65/67/343576567.db2.gz ZVEZURZSOZXBKG-UHFFFAOYSA-N 0 0 149.197 1.245 50 0 in-vitro ADAARN Cc1nc2ccc(CO)cc2o1 75411172 343576680 /nfs/dbraw/zinc/57/66/80/343576680.db2.gz SFCHIWNAOMJWLM-UHFFFAOYSA-N 0 0 163.176 1.629 50 0 in-vitro ADAARN CC(C)c1c[nH]c(C=O)n1 75408063 343576720 /nfs/dbraw/zinc/57/67/20/343576720.db2.gz AVBMVVGAPHOELS-UHFFFAOYSA-N 0 0 138.170 1.346 50 0 ADAARN CCc1cc(=O)[nH]nc1Cl 75543904 343577250 /nfs/dbraw/zinc/57/72/50/343577250.db2.gz WKVVUMYUSCAURW-UHFFFAOYSA-N 0 0 158.588 1.398 50 0 ADAARN Cc1cc(C[NH3+])ccc1C(=O)[O-] 75546733 343577375 /nfs/dbraw/zinc/57/73/75/343577375.db2.gz YMGUSOBWEUGITL-UHFFFAOYSA-N 0 0 165.192 1.152 50 0 ADAARN Cc1c(Cl)c[nH]c(=O)c1Cl 75629644 343578079 /nfs/dbraw/zinc/57/80/79/343578079.db2.gz JAPMAUWJQXMIIC-UHFFFAOYSA-N 0 0 178.018 1.990 50 0 in-vitro ADAARN CCC(C)(C)NC(=O)NC1CC1 75583937 343578133 /nfs/dbraw/zinc/57/81/33/343578133.db2.gz HUNLKRDYTSXUAD-UHFFFAOYSA-N 0 0 170.256 1.637 50 0 ADAARN CC(=O)c1cc(C2CC2)nn1C 75587580 343578150 /nfs/dbraw/zinc/57/81/50/343578150.db2.gz HUTVVRYDYNKRLX-UHFFFAOYSA-N 0 0 164.208 1.500 50 0 ADAARN Cc1cc(Br)on1 75629462 343578418 /nfs/dbraw/zinc/57/84/18/343578418.db2.gz FLVASSBEDDEYIT-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 in-vitro ADAARN Cc1ccc(Cl)c2c1C(=O)C(=O)N2 75772383 343578440 /nfs/dbraw/zinc/57/84/40/343578440.db2.gz ZEUWWCOQJNSGCH-UHFFFAOYSA-N 0 0 195.605 1.783 50 0 in-vitro ADAARN Cc1cc(NC(=O)NC(C)(C)C)on1 75582438 343578465 /nfs/dbraw/zinc/57/84/65/343578465.db2.gz IGPFPRHZZLQWID-UHFFFAOYSA-N 0 0 197.238 1.903 50 0 ADAARN Cc1cnc(F)c(F)c1 75629639 343578497 /nfs/dbraw/zinc/57/84/97/343578497.db2.gz NMJYTYWYEPQTIF-UHFFFAOYSA-N 0 0 129.109 1.668 50 0 ADAARN Cc1nc(CC(C)C)sc1C(N)=O 75582548 343578503 /nfs/dbraw/zinc/57/85/03/343578503.db2.gz BYUOZLSIHKCDQW-UHFFFAOYSA-N 0 0 198.291 1.749 50 0 ADAARN CC(C)NC(=O)c1ccc(O)cc1F 75907519 343578604 /nfs/dbraw/zinc/57/86/04/343578604.db2.gz UFYDFUCKSHLABV-UHFFFAOYSA-N 0 0 197.209 1.670 50 0 ADAARN C[C@H](O)c1nccn1-c1ccccc1 75852881 343578645 /nfs/dbraw/zinc/57/86/45/343578645.db2.gz WIQXRORWIQHUBV-VIFPVBQESA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN Cc1ccc([C@H](C)O)nc1 75852902 343578721 /nfs/dbraw/zinc/57/87/21/343578721.db2.gz AFOKUYZVCAVTHF-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN CN(C)c1cccc(CCO)c1 75856857 343578739 /nfs/dbraw/zinc/57/87/39/343578739.db2.gz VIISSTVGKYVFKS-UHFFFAOYSA-N 0 0 165.236 1.287 50 0 ADAARN C[C@H](O)c1cccnc1F 75852879 343578744 /nfs/dbraw/zinc/57/87/44/343578744.db2.gz JUYIDKNNTBXRHG-YFKPBYRVSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN Cc1ccc(C(=O)[O-])cc1C[NH3+] 75844983 343578784 /nfs/dbraw/zinc/57/87/84/343578784.db2.gz YKXBMAPPAMMNSY-UHFFFAOYSA-N 0 0 165.192 1.152 50 0 in-vitro ADAARN CN(C)c1ccc2n[nH]cc2c1 75903310 343578853 /nfs/dbraw/zinc/57/88/53/343578853.db2.gz QPQOPOUHRDMBLB-UHFFFAOYSA-N 0 0 161.208 1.629 50 0 ADAARN CNC(=O)c1ccc(N(C)C)cc1F 75852459 343578858 /nfs/dbraw/zinc/57/88/58/343578858.db2.gz DRPNKQNTNASXRA-UHFFFAOYSA-N 0 0 196.225 1.251 50 0 ADAARN Cc1csc(C(C)(C)O)n1 75845953 343578889 /nfs/dbraw/zinc/57/88/89/343578889.db2.gz GMCDPTLIQCOSBT-UHFFFAOYSA-N 0 0 157.238 1.679 50 0 in-vitro ADAARN CC(C)[C@H](O)c1ccccc1N 75853418 343578970 /nfs/dbraw/zinc/57/89/70/343578970.db2.gz WBTAGTVNDPLRSJ-JTQLQIEISA-N 0 0 165.236 1.958 50 0 in-vitro ADAARN CNC(=O)c1c(F)cc(F)cc1F 75852439 343579008 /nfs/dbraw/zinc/57/90/08/343579008.db2.gz KPYSRIYHVXSSAA-UHFFFAOYSA-N 0 0 189.136 1.464 50 0 ADAARN CC[C@H]1COCCC1=O 76572092 343579286 /nfs/dbraw/zinc/57/92/86/343579286.db2.gz AKAUOFGOKSBMMQ-LURJTMIESA-N 0 0 128.171 1.002 50 0 ADAARN Cc1c(F)ccc(CO)c1F 75925999 343579312 /nfs/dbraw/zinc/57/93/12/343579312.db2.gz QEKJRIGFJHFZLO-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 in-vitro ADAARN CC[C@@H]1COCCC1=O 76572089 343579426 /nfs/dbraw/zinc/57/94/26/343579426.db2.gz AKAUOFGOKSBMMQ-ZCFIWIBFSA-N 0 0 128.171 1.002 50 0 ADAARN Cc1nc2c(CO)cccc2[nH]1 76209605 343579605 /nfs/dbraw/zinc/57/96/05/343579605.db2.gz KVKMBXFQSACNIJ-UHFFFAOYSA-N 0 0 162.192 1.364 50 0 ADAARN C[C@H](O)c1cccnc1Cl 77011334 343579913 /nfs/dbraw/zinc/57/99/13/343579913.db2.gz FVMGQROBOUHKQO-YFKPBYRVSA-N 0 0 157.600 1.788 50 0 in-vitro ADAARN CC(C)OC(=O)OC(C)C 76914661 343579922 /nfs/dbraw/zinc/57/99/22/343579922.db2.gz JMPVESVJOFYWTB-UHFFFAOYSA-N 0 0 146.186 1.956 50 0 in-vitro ADAARN CCc1c(Br)cnn1C 76819551 343580078 /nfs/dbraw/zinc/58/00/78/343580078.db2.gz SYBHEVBKMQGBJG-UHFFFAOYSA-N 0 0 189.056 1.745 50 0 in-vitro ADAARN CC1(C)CNc2ncccc2O1 77254430 343580637 /nfs/dbraw/zinc/58/06/37/343580637.db2.gz DEYCWKUHWUXFCX-UHFFFAOYSA-N 0 0 164.208 1.665 50 0 in-vitro ADAARN CC(C)OC1CCC(=O)CC1 77032141 343580681 /nfs/dbraw/zinc/58/06/81/343580681.db2.gz QVHMVEHDBXFYCA-UHFFFAOYSA-N 0 0 156.225 1.923 50 0 ADAARN Cc1cnn(-c2cccc(F)c2)c1N 77275984 343581202 /nfs/dbraw/zinc/58/12/02/343581202.db2.gz NFBBCPXBHFIJMB-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN Cc1cnn(-c2ccccc2F)c1N 77275979 343581390 /nfs/dbraw/zinc/58/13/90/343581390.db2.gz CXDPBUZGMMRCPM-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 ADAARN CC(F)(F)CCO 77977676 343581586 /nfs/dbraw/zinc/58/15/86/343581586.db2.gz FCLPSCFWTARLNR-UHFFFAOYSA-N 0 0 110.103 1.024 50 0 in-vitro ADAARN CSc1cncs1 78102328 343581637 /nfs/dbraw/zinc/58/16/37/343581637.db2.gz ZWTDHPVYKALJKN-UHFFFAOYSA-N 0 0 131.225 1.865 50 0 ADAARN C1=CCSCC1 78067302 343581900 /nfs/dbraw/zinc/58/19/00/343581900.db2.gz UNVYSECOIMWWKM-UHFFFAOYSA-N 0 0 100.186 1.680 50 0 ADAARN CCC1(CC)[C@@H](O)C[C@@H]1OC 78210725 343582199 /nfs/dbraw/zinc/58/21/99/343582199.db2.gz WYWRFMVMTHVBHL-YUMQZZPRSA-N 0 0 158.241 1.572 50 0 in-vitro ADAARN FC(F)(F)c1cocn1 78211720 343582290 /nfs/dbraw/zinc/58/22/90/343582290.db2.gz CEDFOMFDWLUWGV-UHFFFAOYSA-N 0 0 137.060 1.693 50 0 ADAARN CCC1(CC)[C@@H](O)C[C@H]1OC 78210727 343582370 /nfs/dbraw/zinc/58/23/70/343582370.db2.gz WYWRFMVMTHVBHL-JGVFFNPUSA-N 0 0 158.241 1.572 50 0 in-vitro ADAARN CNC(=O)CCC(F)(F)F 78210723 343582375 /nfs/dbraw/zinc/58/23/75/343582375.db2.gz UDRDDGLGHSZMIJ-UHFFFAOYSA-N 0 0 155.119 1.075 50 0 in-vitro ADAARN CCC1(CC)C(=O)C[C@H]1OC 78210701 343582411 /nfs/dbraw/zinc/58/24/11/343582411.db2.gz ZKVKBFLJQRIBKD-MRVPVSSYSA-N 0 0 156.225 1.781 50 0 in-vitro ADAARN CCC1(CC)[C@@H](OC)C[C@H]1O 78210724 343582418 /nfs/dbraw/zinc/58/24/18/343582418.db2.gz WYWRFMVMTHVBHL-SFYZADRCSA-N 0 0 158.241 1.572 50 0 in-vitro ADAARN CCc1cc(S(C)(=O)=O)ccc1N 78373780 343582673 /nfs/dbraw/zinc/58/26/73/343582673.db2.gz BELUNNGPPLTZKI-UHFFFAOYSA-N 0 0 199.275 1.235 50 0 in-vitro ADAARN CCC(=O)Oc1csc(N)n1 78524913 343583044 /nfs/dbraw/zinc/58/30/44/343583044.db2.gz OANMTPKXRIIMCF-UHFFFAOYSA-N 0 0 172.209 1.041 50 0 ADAARN CCc1nc(C)ccc1OC(=O)NC 78506832 343583210 /nfs/dbraw/zinc/58/32/10/343583210.db2.gz VRBHNVDXVPXCMU-UHFFFAOYSA-N 0 0 194.234 1.671 50 0 ADAARN CCc1cc(Cl)n(C)n1 78675936 343583819 /nfs/dbraw/zinc/58/38/19/343583819.db2.gz XZZMBFVRHGIIGW-UHFFFAOYSA-N 0 0 144.605 1.636 50 0 in-vitro ADAARN O=C(OCc1ccon1)C1CCC1 78823423 343585732 /nfs/dbraw/zinc/58/57/32/343585732.db2.gz CECJIOLSLPTHCH-UHFFFAOYSA-N 0 0 181.191 1.518 50 0 ADAARN O=C(OCC(=O)C1CC1)c1ccoc1 78803005 343585786 /nfs/dbraw/zinc/58/57/86/343585786.db2.gz QVLNWYGCFXIDSP-UHFFFAOYSA-N 0 0 194.186 1.416 50 0 ADAARN C[C@H]1C[NH+](CC2(O)CCC2)C[C@H](C)O1 79096543 343586184 /nfs/dbraw/zinc/58/61/84/343586184.db2.gz PVSLVVNIAKTOEA-UWVGGRQHSA-N 0 0 199.294 1.011 50 0 ADAARN Cc1cc(Cl)cc(C=O)n1 79045335 343586245 /nfs/dbraw/zinc/58/62/45/343586245.db2.gz BVOFNVZEGBHZAU-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 ADAARN Cc1cc2nccc(Cl)n2n1 79032696 343586275 /nfs/dbraw/zinc/58/62/75/343586275.db2.gz VLMXFLHGRWQZLK-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN CCNC(=O)NC(C)(CC)CC 79095984 343586357 /nfs/dbraw/zinc/58/63/57/343586357.db2.gz BECDUOLMJCTEEL-UHFFFAOYSA-N 0 0 172.272 1.884 50 0 ADAARN Cc1cnn2c(Cl)ccnc12 79027013 343586404 /nfs/dbraw/zinc/58/64/04/343586404.db2.gz RIYHYMPRRFDVDN-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN CNCC(F)(F)Br 79019889 343586502 /nfs/dbraw/zinc/58/65/02/343586502.db2.gz OJVWCEARXXJDMI-UHFFFAOYSA-N 0 0 173.988 1.194 50 0 in-vitro ADAARN Cc1[nH]c2ncccc2c1C=O 79034126 343586527 /nfs/dbraw/zinc/58/65/27/343586527.db2.gz DXESDXYYNGHALB-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 in-vitro ADAARN CN1CC=C(Br)CC1 79035082 343586606 /nfs/dbraw/zinc/58/66/06/343586606.db2.gz AEVLYSTXKMCEGH-UHFFFAOYSA-N 0 0 176.057 1.601 50 0 ADAARN CC(C)c1nnc2n1CCCCN2 79387662 343586936 /nfs/dbraw/zinc/58/69/36/343586936.db2.gz DRMIPGQITNMMFW-UHFFFAOYSA-N 0 0 180.255 1.607 50 0 ADAARN CC(C)c1nnc2n1CCCN2 79387600 343587119 /nfs/dbraw/zinc/58/71/19/343587119.db2.gz CWUDCTDPJXSRGG-UHFFFAOYSA-N 0 0 166.228 1.217 50 0 ADAARN Cc1ccccc1-c1nc(CO)no1 79112753 343587141 /nfs/dbraw/zinc/58/71/41/343587141.db2.gz YENXGBQLAINRCW-UHFFFAOYSA-N 0 0 190.202 1.537 50 0 in-vitro ADAARN Cc1cc(N)n(-c2cccnc2)n1 79387416 343587207 /nfs/dbraw/zinc/58/72/07/343587207.db2.gz HHXQACNGEJSLLG-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN c1ccc(COc2cc[nH]n2)cc1 79874666 343589671 /nfs/dbraw/zinc/58/96/71/343589671.db2.gz LWXHLNHAYCDUGT-UHFFFAOYSA-N 0 0 174.203 1.989 50 0 ADAARN CC[C@H]1C(=O)Nc2cc(N)ccc21 79874866 343590050 /nfs/dbraw/zinc/59/00/50/343590050.db2.gz AJQUMBIMRUWKBM-SSDOTTSWSA-N 0 0 176.219 1.715 50 0 ADAARN Cc1ccc2n[nH]cc2c1N 80086209 343590813 /nfs/dbraw/zinc/59/08/13/343590813.db2.gz PGCAHTNLXQHIOZ-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1ccc2c[nH]nc2c1O 80436804 343591667 /nfs/dbraw/zinc/59/16/67/343591667.db2.gz DZUWYANMJFFUFN-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 ADAARN C[C@H](NC=O)C1CCCCC1 80729785 343591891 /nfs/dbraw/zinc/59/18/91/343591891.db2.gz BQXZBAWEAZIXPW-QMMMGPOBSA-N 0 0 155.241 1.701 50 0 ADAARN CC1(C)CC(=O)Nc2c(N)cccc21 80813625 343592295 /nfs/dbraw/zinc/59/22/95/343592295.db2.gz OVZCIQGZSUIHPY-UHFFFAOYSA-N 0 0 190.246 1.889 50 0 ADAARN ClC1=CCCCO1 81131630 343593045 /nfs/dbraw/zinc/59/30/45/343593045.db2.gz ZQYLSBGBXYXBRP-UHFFFAOYSA-N 0 0 118.563 1.877 50 0 ADAARN CCc1cccc2c1NC(=O)C2 81170879 343593150 /nfs/dbraw/zinc/59/31/50/343593150.db2.gz PGSRQDDORRHHFB-UHFFFAOYSA-N 0 0 161.204 1.744 50 0 in-vitro ADAARN Cc1c[nH]c2nc(Cl)ncc12 81990527 343594572 /nfs/dbraw/zinc/59/45/72/343594572.db2.gz VANYVMUNLQUYNO-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1ncnc(Cl)c1F 82046538 343595108 /nfs/dbraw/zinc/59/51/08/343595108.db2.gz GHMKXPYBLNJQIK-UHFFFAOYSA-N 0 0 146.552 1.578 50 0 ADAARN Cc1nccc2n[nH]cc12 82048348 343594811 /nfs/dbraw/zinc/59/48/11/343594811.db2.gz OKNISSNNFDHVEV-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 ADAARN Cc1ccn(C(=O)OC(C)(C)C)n1 82046441 343594816 /nfs/dbraw/zinc/59/48/16/343594816.db2.gz ODYFCIJRCTUHSV-UHFFFAOYSA-N 0 0 182.223 1.975 50 0 in-vitro ADAARN C[S@](=O)c1ccc(O)cc1F 82048637 343594951 /nfs/dbraw/zinc/59/49/51/343594951.db2.gz LRWKPXICLXHZSM-LLVKDONJSA-N 0 0 174.196 1.269 50 0 ADAARN Cc1cc(Cl)on1 82053096 343595015 /nfs/dbraw/zinc/59/50/15/343595015.db2.gz JKYWQVCSFFZMSB-UHFFFAOYSA-N 0 0 117.535 1.636 50 0 ADAARN C[C@H](C[C@H]1CCC[NH2+]C1)C(=O)[O-] 82028952 343595034 /nfs/dbraw/zinc/59/50/34/343595034.db2.gz UTPBQJNEULCGHM-HTQZYQBOSA-N 0 0 171.240 1.097 50 0 ADAARN Cc1cnc(Cl)c(C(N)=O)c1 82046646 343595046 /nfs/dbraw/zinc/59/50/46/343595046.db2.gz CRYQNMBNIVTUBA-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 ADAARN C[C@H](C[C@@H]1CCC[NH2+]C1)C(=O)[O-] 82028950 343595137 /nfs/dbraw/zinc/59/51/37/343595137.db2.gz UTPBQJNEULCGHM-SFYZADRCSA-N 0 0 171.240 1.097 50 0 ADAARN Cc1cc(Br)cc[n+]1[O-] 82048589 343595195 /nfs/dbraw/zinc/59/51/95/343595195.db2.gz WRQSJBNVXAEYSB-UHFFFAOYSA-N 0 0 188.024 1.391 50 0 ADAARN Cc1cc(/C=C/C(=O)[O-])cnc1N 82163865 343595542 /nfs/dbraw/zinc/59/55/42/343595542.db2.gz SGSUUMYVPQMZMR-NSCUHMNNSA-N 0 0 178.191 1.070 50 0 in-vitro ADAARN CSc1cn[nH]c1 82073824 343595641 /nfs/dbraw/zinc/59/56/41/343595641.db2.gz VQRKUUUHFSFKAB-UHFFFAOYSA-N 0 0 114.173 1.132 50 0 ADAARN CC1(C)CNC(=O)C1(C)C 82226592 343595851 /nfs/dbraw/zinc/59/58/51/343595851.db2.gz QMZUBYGKCYTKMC-UHFFFAOYSA-N 0 0 141.214 1.169 50 0 ADAARN CCc1ncsc1C(=O)OC 82164417 343595916 /nfs/dbraw/zinc/59/59/16/343595916.db2.gz ISKDUOKBLSORJU-UHFFFAOYSA-N 0 0 171.221 1.492 50 0 in-vitro ADAARN CCc1ccc(N)cc1F 82164690 343595990 /nfs/dbraw/zinc/59/59/90/343595990.db2.gz SSHTYWFFOIFINB-UHFFFAOYSA-N 0 0 139.173 1.970 50 0 in-vitro ADAARN C[NH+](C)CCc1ccc(C(=O)[O-])cc1 82164262 343596009 /nfs/dbraw/zinc/59/60/09/343596009.db2.gz JDFDJNNXQVYWMX-UHFFFAOYSA-N 0 0 193.246 1.489 50 0 in-vitro ADAARN c1nc(C2CC2)co1 82220095 343596013 /nfs/dbraw/zinc/59/60/13/343596013.db2.gz IXOJKLGEJFHVBI-UHFFFAOYSA-N 0 0 109.128 1.552 50 0 in-vitro ADAARN Cn1cc(C(N)=O)c2cc(F)ccc21 82227430 343596161 /nfs/dbraw/zinc/59/61/61/343596161.db2.gz SFDGBZYKRHCULT-UHFFFAOYSA-N 0 0 192.193 1.416 50 0 ADAARN Cc1nc(C)c(F)c(Cl)n1 82169031 343596174 /nfs/dbraw/zinc/59/61/74/343596174.db2.gz FHODBPHCANOZIG-UHFFFAOYSA-N 0 0 160.579 1.886 50 0 in-vitro ADAARN CCCNc1nc(C)cnc1C 82188949 343596176 /nfs/dbraw/zinc/59/61/76/343596176.db2.gz GSDFUSPEJAHQEC-UHFFFAOYSA-N 0 0 165.240 1.915 50 0 ADAARN Cc1cc(C(N)=O)ccc1N(C)C 82238013 343596633 /nfs/dbraw/zinc/59/66/33/343596633.db2.gz LGHGIRYMCOGCGG-UHFFFAOYSA-N 0 0 178.235 1.160 50 0 ADAARN O=C(CC1CC1)Nc1ccncc1 82268375 343597137 /nfs/dbraw/zinc/59/71/37/343597137.db2.gz ZSHQTHSTMHXPAP-UHFFFAOYSA-N 0 0 176.219 1.820 50 0 ADAARN Cn1ccc2c(C(N)=O)cccc21 82272428 343597463 /nfs/dbraw/zinc/59/74/63/343597463.db2.gz SYSHQYJXHVKLJI-UHFFFAOYSA-N 0 0 174.203 1.277 50 0 ADAARN CN(C)C(=O)c1ccc2[nH]ccc2c1 82271176 343597556 /nfs/dbraw/zinc/59/75/56/343597556.db2.gz SJIGVLPIOOMDCM-UHFFFAOYSA-N 0 0 188.230 1.870 50 0 ADAARN C[C@H]1C(=O)CCN1C(=O)OC(C)(C)C 82383887 343599338 /nfs/dbraw/zinc/59/93/38/343599338.db2.gz FQBIJMMPYGOFFR-ZETCQYMHSA-N 0 0 199.250 1.585 50 0 in-vitro ADAARN Cc1nc(Cl)c2c(C=O)c[nH]c2n1 82386147 343599783 /nfs/dbraw/zinc/59/97/83/343599783.db2.gz WAZHDVOABNACGN-UHFFFAOYSA-N 0 0 195.609 1.732 50 0 ADAARN C[NH+](C)Cc1ccc(CC(=O)[O-])cc1 82388227 343600120 /nfs/dbraw/zinc/60/01/20/343600120.db2.gz MQXZEKTWPSSQAU-UHFFFAOYSA-N 0 0 193.246 1.375 50 0 ADAARN Cc1n[nH]c(C)c1[C@@H]1CCCC(=O)N1 82388074 343600152 /nfs/dbraw/zinc/60/01/52/343600152.db2.gz GKYFQDYHMOONMD-QMMMGPOBSA-N 0 0 193.250 1.368 50 0 ADAARN Cc1nc(C(F)(F)F)ncc1C=O 82390700 343600343 /nfs/dbraw/zinc/60/03/43/343600343.db2.gz JAKODSSMKLWCOD-UHFFFAOYSA-N 0 0 190.124 1.616 50 0 ADAARN Cc1nc(Br)ns1 82397624 343600479 /nfs/dbraw/zinc/60/04/79/343600479.db2.gz LAKMLPXDJDBSBF-UHFFFAOYSA-N 0 0 179.042 1.609 50 0 ADAARN Cc1cnnc(Br)c1 82399824 343601044 /nfs/dbraw/zinc/60/10/44/343601044.db2.gz HXLGAWFLMIDXHV-UHFFFAOYSA-N 0 0 173.013 1.548 50 0 ADAARN Cc1ccnc2c1c(C=O)cn2C 82399433 343601120 /nfs/dbraw/zinc/60/11/20/343601120.db2.gz HYMKXBFBLVDUAL-UHFFFAOYSA-N 0 0 174.203 1.694 50 0 in-vitro ADAARN Cc1ccc(N)cc1-n1cccn1 82399702 343601339 /nfs/dbraw/zinc/60/13/39/343601339.db2.gz QQBZQTOUNWKURS-UHFFFAOYSA-N 0 0 173.219 1.763 50 0 ADAARN Cc1ccc2c(C=O)cn(C)c2n1 82399432 343601368 /nfs/dbraw/zinc/60/13/68/343601368.db2.gz WEXPRIHZKVEZLZ-UHFFFAOYSA-N 0 0 174.203 1.694 50 0 ADAARN Cc1[nH]nc2ncnc(Cl)c12 82401686 343601378 /nfs/dbraw/zinc/60/13/78/343601378.db2.gz XFDFMJYQFBHDMF-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 in-vitro ADAARN Cc1[nH]nc2nccc(Cl)c12 82402284 343601441 /nfs/dbraw/zinc/60/14/41/343601441.db2.gz BZXYNBAOCRICRN-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1cc(Cl)c(C=O)cn1 82406494 343601647 /nfs/dbraw/zinc/60/16/47/343601647.db2.gz VKXKMTOAHKNYLB-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 ADAARN Cc1c(Cl)c(C=O)nn1C 82405595 343601717 /nfs/dbraw/zinc/60/17/17/343601717.db2.gz UCNUIDMZVFFWBH-UHFFFAOYSA-N 0 0 158.588 1.194 50 0 ADAARN Cc1nc2ccc(C=O)cc2o1 82405219 343601749 /nfs/dbraw/zinc/60/17/49/343601749.db2.gz ICPRUGIXGJLQHU-UHFFFAOYSA-N 0 0 161.160 1.949 50 0 ADAARN Cc1noc2ncc(C=O)cc12 82404937 343601908 /nfs/dbraw/zinc/60/19/08/343601908.db2.gz QTFVKXSSLLKEOX-UHFFFAOYSA-N 0 0 162.148 1.344 50 0 in-vitro ADAARN Cc1c[nH]c2ncc(C=O)cc12 82405358 343602014 /nfs/dbraw/zinc/60/20/14/343602014.db2.gz HCRFOLBQEOZOKY-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN Cc1cnc2cccc(C=O)n12 82405345 343602040 /nfs/dbraw/zinc/60/20/40/343602040.db2.gz OMLHXTNWZCCESQ-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 ADAARN Cc1nc2ccc(N)cc2n1C 82405041 343602070 /nfs/dbraw/zinc/60/20/70/343602070.db2.gz OAUGOBOEYPHXCK-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 ADAARN Cc1c[nH]c2ncc(N)cc12 82408873 343602335 /nfs/dbraw/zinc/60/23/35/343602335.db2.gz WCOHKCWLPGIUOW-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 in-vitro ADAARN Cc1nc2c(o1)CCC[C@H]2O 82407449 343602345 /nfs/dbraw/zinc/60/23/45/343602345.db2.gz IYBVNUSUAZZVBZ-ZCFIWIBFSA-N 0 0 153.181 1.353 50 0 ADAARN Cc1[nH]c2ncccc2c1N 82408871 343602359 /nfs/dbraw/zinc/60/23/59/343602359.db2.gz NEHBOXJWQVLSLC-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN Cc1cn2ccc(N)cc2n1 82408865 343602372 /nfs/dbraw/zinc/60/23/72/343602372.db2.gz VWVRRNUIGQUURB-UHFFFAOYSA-N 0 0 147.181 1.225 50 0 in-vitro ADAARN CCC(=O)[C@H]1CCCOC1 82409680 343602527 /nfs/dbraw/zinc/60/25/27/343602527.db2.gz FGHQPNYAHBYNOH-ZETCQYMHSA-N 0 0 142.198 1.392 50 0 ADAARN Cc1nc2c(o1)CCC[C@@H]2O 82407448 343602546 /nfs/dbraw/zinc/60/25/46/343602546.db2.gz IYBVNUSUAZZVBZ-LURJTMIESA-N 0 0 153.181 1.353 50 0 ADAARN CCC(=O)[C@@H]1CCCOC1 82409679 343602586 /nfs/dbraw/zinc/60/25/86/343602586.db2.gz FGHQPNYAHBYNOH-SSDOTTSWSA-N 0 0 142.198 1.392 50 0 ADAARN CCc1cc(C=O)no1 82411505 343602848 /nfs/dbraw/zinc/60/28/48/343602848.db2.gz PEIUQQRFQZZTDD-UHFFFAOYSA-N 0 0 125.127 1.050 50 0 ADAARN Cc1cnc(F)c(N)c1 82411411 343602851 /nfs/dbraw/zinc/60/28/51/343602851.db2.gz ALBXVKCSHDJFNY-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 ADAARN CC(C)Cn1cnc(N)c1 82410440 343603128 /nfs/dbraw/zinc/60/31/28/343603128.db2.gz VYBQFUYGAVPEDW-UHFFFAOYSA-N 0 0 139.202 1.121 50 0 ADAARN CC(C)c1ncccc1N 82413772 343603268 /nfs/dbraw/zinc/60/32/68/343603268.db2.gz BDGIMZHZSHEPSR-UHFFFAOYSA-N 0 0 136.198 1.787 50 0 ADAARN CCc1ncccc1N 82411643 343603292 /nfs/dbraw/zinc/60/32/92/343603292.db2.gz OXIZYKRCAPLHDM-UHFFFAOYSA-N 0 0 122.171 1.226 50 0 ADAARN CC(C)(C)CNc1cc(N)ncn1 82426685 343603674 /nfs/dbraw/zinc/60/36/74/343603674.db2.gz OBUZXKZXURFIJE-UHFFFAOYSA-N 0 0 180.255 1.517 50 0 ADAARN C[C@H](O)c1nc(C2CC2)no1 82430403 343603850 /nfs/dbraw/zinc/60/38/50/343603850.db2.gz YRGJALLDFFTZIK-BYPYZUCNSA-N 0 0 154.169 1.000 50 0 in-vitro ADAARN CC(C)n1cccc(N)c1=O 82521127 343605730 /nfs/dbraw/zinc/60/57/30/343605730.db2.gz DVZCJAGOJOSGPA-UHFFFAOYSA-N 0 0 152.197 1.011 50 0 ADAARN CC(C)c1c(Cl)ncnc1NN 82565380 343606700 /nfs/dbraw/zinc/60/67/00/343606700.db2.gz YAMCFZKJQRCMMU-UHFFFAOYSA-N 0 0 186.646 1.539 50 0 in-vitro ADAARN CNc1ncnc(Cl)c1C 82565539 343607046 /nfs/dbraw/zinc/60/70/46/343607046.db2.gz RZBFGFBOMOCWDE-UHFFFAOYSA-N 0 0 157.604 1.480 50 0 ADAARN Cc1ccc2c(CC(N)=O)c[nH]c2c1 82588195 343607641 /nfs/dbraw/zinc/60/76/41/343607641.db2.gz OMKUXKOULGYASX-UHFFFAOYSA-N 0 0 188.230 1.504 50 0 ADAARN Cc1nncn1-c1cccc(N)c1 82587749 343607665 /nfs/dbraw/zinc/60/76/65/343607665.db2.gz HDHARNKHVMXBHA-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN Cc1ccnc([C@@H](C)O)c1 82643596 343608981 /nfs/dbraw/zinc/60/89/81/343608981.db2.gz MLRVQWPIBKUBIN-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 ADAARN Cc1cc(F)ccc1-n1ccc(N)n1 82651038 343609024 /nfs/dbraw/zinc/60/90/24/343609024.db2.gz JZZXGJCACPXCCF-UHFFFAOYSA-N 0 0 191.209 1.902 50 0 in-vitro ADAARN Cc1ccnc([C@H](C)O)c1 82643597 343609211 /nfs/dbraw/zinc/60/92/11/343609211.db2.gz MLRVQWPIBKUBIN-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 ADAARN Cc1c(C(=O)OC(C)(C)C)cnn1C 82671090 343609783 /nfs/dbraw/zinc/60/97/83/343609783.db2.gz YMSNMHDXZSRNNM-UHFFFAOYSA-N 0 0 196.250 1.684 50 0 ADAARN CNC(=O)c1cccc(Cl)c1N 82697260 343610801 /nfs/dbraw/zinc/61/08/01/343610801.db2.gz GHOLSLMSOLPAQA-UHFFFAOYSA-N 0 0 184.626 1.282 50 0 ADAARN Cc1nc(N)ccc1-c1cnn(C)c1 82730138 343611256 /nfs/dbraw/zinc/61/12/56/343611256.db2.gz CVOLJIVFBCXFJZ-UHFFFAOYSA-N 0 0 188.234 1.373 50 0 ADAARN Cc1ccc2c(N)noc2c1 82713328 343611290 /nfs/dbraw/zinc/61/12/90/343611290.db2.gz AXUHXLAVQYXDMT-UHFFFAOYSA-N 0 0 148.165 1.718 50 0 in-vitro ADAARN CN(C)c1nccs1 82712896 343611549 /nfs/dbraw/zinc/61/15/49/343611549.db2.gz WHZFDYQSENAPEV-UHFFFAOYSA-N 0 0 128.200 1.209 50 0 ADAARN C[C@H](CO)CC1CCOCC1 82764613 343611868 /nfs/dbraw/zinc/61/18/68/343611868.db2.gz IRTYHWVHQHWFET-QMMMGPOBSA-N 0 0 158.241 1.432 50 0 in-vitro ADAARN Cc1cncc2cccc(C(N)=O)c12 82769158 343612587 /nfs/dbraw/zinc/61/25/87/343612587.db2.gz GUHVVCYHCMXATF-UHFFFAOYSA-N 0 0 186.214 1.642 50 0 ADAARN C[C@H]1C[NH2+][C@H](C(=O)[O-])c2ccccc21 82783522 343612613 /nfs/dbraw/zinc/61/26/13/343612613.db2.gz UTBHFHLAOCEXKJ-XVKPBYJWSA-N 0 0 191.230 1.519 50 0 biogenic ADAARN C[C@H]1C[C@H](C)CC2(C1)NC(=O)NC2=O 82830746 343612759 /nfs/dbraw/zinc/61/27/59/343612759.db2.gz YYLYCNHLXYNSSJ-BQBZGAKWSA-N 0 0 196.250 1.021 50 0 ADAARN Cc1ccc(F)c(N)n1 82835967 343612839 /nfs/dbraw/zinc/61/28/39/343612839.db2.gz FPJIQRVLVUQHFL-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 in-vitro ADAARN CC(C)c1nn(C)cc1N 82837580 343613189 /nfs/dbraw/zinc/61/31/89/343613189.db2.gz TXMDGZMPYSPLCV-UHFFFAOYSA-N 0 0 139.202 1.126 50 0 in-vitro ADAARN CC(C)c1c(N)cnn1C 82837579 343613583 /nfs/dbraw/zinc/61/35/83/343613583.db2.gz SGEMDBSQVGTATH-UHFFFAOYSA-N 0 0 139.202 1.126 50 0 in-vitro ADAARN Cc1nc2c(N)cccn2c1C 82850310 343613850 /nfs/dbraw/zinc/61/38/50/343613850.db2.gz RTUABNJRTRJMMS-UHFFFAOYSA-N 0 0 161.208 1.533 50 0 ADAARN C[C@H](CC1CC[NH2+]CC1)C(=O)[O-] 82855571 343613958 /nfs/dbraw/zinc/61/39/58/343613958.db2.gz MVFMEHOBPSVMRI-SSDOTTSWSA-N 0 0 171.240 1.097 50 0 ADAARN Cc1nn(C)c2ccc(N)cc12 82850318 343614154 /nfs/dbraw/zinc/61/41/54/343614154.db2.gz OYNYFPQRPFDYEK-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN C[C@H](N)c1nc(C(F)(F)F)no1 82873167 343614584 /nfs/dbraw/zinc/61/45/84/343614584.db2.gz OLFUZLGSBDUCKG-REOHCLBHSA-N 0 0 181.117 1.108 50 0 ADAARN Cc1csc([C@H]2COCCN2)n1 82877355 343615072 /nfs/dbraw/zinc/61/50/72/343615072.db2.gz SLQJKRAFGASLMV-SSDOTTSWSA-N 0 0 184.264 1.112 50 0 in-vitro ADAARN Cc1csc([C@@H]2COCCN2)n1 82877353 343615178 /nfs/dbraw/zinc/61/51/78/343615178.db2.gz SLQJKRAFGASLMV-ZETCQYMHSA-N 0 0 184.264 1.112 50 0 in-vitro ADAARN Cn1cc(-c2cccc(N)c2)nn1 82952215 343615743 /nfs/dbraw/zinc/61/57/43/343615743.db2.gz HXWYSLAMGOKXRR-UHFFFAOYSA-N 0 0 174.207 1.064 50 0 ADAARN CN(C)c1ccc(Cl)cn1 83119827 343616552 /nfs/dbraw/zinc/61/65/52/343616552.db2.gz VZQQSMKAAURLQZ-UHFFFAOYSA-N 0 0 156.616 1.801 50 0 in-vitro ADAARN Cc1cc(Cl)cc(C(N)=O)c1 83119818 343616615 /nfs/dbraw/zinc/61/66/15/343616615.db2.gz OZQADOROHVCFQY-UHFFFAOYSA-N 0 0 169.611 1.747 50 0 ADAARN Cc1cc(N)c(F)cc1F 83141662 343616633 /nfs/dbraw/zinc/61/66/33/343616633.db2.gz BXKWEKJPNHPFTM-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 in-vitro ADAARN O=C(C1CCC1)[C@H]1CCOC1 83120243 343616878 /nfs/dbraw/zinc/61/68/78/343616878.db2.gz CTCMLJPYZSTFSX-QMMMGPOBSA-N 0 0 154.209 1.392 50 0 in-vitro ADAARN O=C(C1CCC1)[C@@H]1CCOC1 83120242 343616884 /nfs/dbraw/zinc/61/68/84/343616884.db2.gz CTCMLJPYZSTFSX-MRVPVSSYSA-N 0 0 154.209 1.392 50 0 in-vitro ADAARN O=C(c1ccc(F)cn1)C1CC1 83138097 343616892 /nfs/dbraw/zinc/61/68/92/343616892.db2.gz FQEBGPSAXUPRBG-UHFFFAOYSA-N 0 0 165.167 1.813 50 0 ADAARN CC1=CS(=O)(=O)c2c(F)cccc21 83255218 343617591 /nfs/dbraw/zinc/61/75/91/343617591.db2.gz MZPZNYIHHFYLJN-UHFFFAOYSA-N 0 0 198.218 1.974 50 0 in-vitro ADAARN CC1(CO)CN(c2ccc(F)cc2)C1 83255303 343617698 /nfs/dbraw/zinc/61/76/98/343617698.db2.gz DMHBZKHOJFIBCO-UHFFFAOYSA-N 0 0 195.237 1.644 50 0 in-vitro ADAARN CCc1c(N)cnn1CC(C)C 83255360 343617759 /nfs/dbraw/zinc/61/77/59/343617759.db2.gz PBIDDEYLGIWUFF-UHFFFAOYSA-N 0 0 167.256 1.684 50 0 in-vitro ADAARN CCc1noc(C)c1N 83255301 343617796 /nfs/dbraw/zinc/61/77/96/343617796.db2.gz ZJNDKSBHNLJXEN-UHFFFAOYSA-N 0 0 126.159 1.128 50 0 in-vitro ADAARN CCc1nnc([C@@H]2CCCCN2)o1 83274318 343618222 /nfs/dbraw/zinc/61/82/22/343618222.db2.gz DSVSJICLWLOTFI-ZETCQYMHSA-N 0 0 181.239 1.447 50 0 ADAARN CCc1nnc([C@H]2CCCCN2)o1 83274319 343618329 /nfs/dbraw/zinc/61/83/29/343618329.db2.gz DSVSJICLWLOTFI-SSDOTTSWSA-N 0 0 181.239 1.447 50 0 ADAARN Cc1cnn(CC2CCC2)c1N 83351151 343618735 /nfs/dbraw/zinc/61/87/35/343618735.db2.gz VKTZGPXNGJQBBQ-UHFFFAOYSA-N 0 0 165.240 1.574 50 0 ADAARN CNC1(C(F)(F)F)CC1 83351221 343618819 /nfs/dbraw/zinc/61/88/19/343618819.db2.gz CZKBIVOYQZPRFT-UHFFFAOYSA-N 0 0 139.120 1.301 50 0 ADAARN Cc1cc(N)c(N)c(F)c1 83574184 343621533 /nfs/dbraw/zinc/62/15/33/343621533.db2.gz TZBSPDKPSUCRTC-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 in-vitro ADAARN Cc1nnc(N2CCC(=O)CC2)s1 83583626 343621593 /nfs/dbraw/zinc/62/15/93/343621593.db2.gz BKVBQUYBMLXRLW-UHFFFAOYSA-N 0 0 197.263 1.016 50 0 in-vitro ADAARN Cc1cc(F)cc(N)c1N 83598487 343622074 /nfs/dbraw/zinc/62/20/74/343622074.db2.gz BZQWMNWLDUNJJX-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 in-vitro ADAARN CC(C)n1nc2c(c1N)CCC2 83740173 343623806 /nfs/dbraw/zinc/62/38/06/343623806.db2.gz LVZWIAPBWHFMOV-UHFFFAOYSA-N 0 0 165.240 1.535 50 0 ADAARN C[C@H]1C[C@@H]1c1nccc(N)n1 83810026 343624041 /nfs/dbraw/zinc/62/40/41/343624041.db2.gz DBQVVIADKVPMEU-WDSKDSINSA-N 0 0 149.197 1.182 50 0 in-vitro ADAARN CCC(=O)[C@H]1C[C@@H]1C 83806790 343624151 /nfs/dbraw/zinc/62/41/51/343624151.db2.gz PXVFECJNBXXKBM-WDSKDSINSA-N 0 0 112.172 1.622 50 0 ADAARN CCC(=O)[C@@H]1C[C@@H]1C 83806788 343624161 /nfs/dbraw/zinc/62/41/61/343624161.db2.gz PXVFECJNBXXKBM-NTSWFWBYSA-N 0 0 112.172 1.622 50 0 ADAARN C[C@H]1C[C@H]1c1nccc(N)n1 83810028 343624260 /nfs/dbraw/zinc/62/42/60/343624260.db2.gz DBQVVIADKVPMEU-NTSWFWBYSA-N 0 0 149.197 1.182 50 0 in-vitro ADAARN C[C@@]12CCCC[C@@H]1C(=O)N2 83811594 343624272 /nfs/dbraw/zinc/62/42/72/343624272.db2.gz BZIGCUVLBNZWBP-HTRCEHHLSA-N 0 0 139.198 1.065 50 0 ADAARN CCC(=O)[C@@H]1C[C@H]1C 83806792 343624305 /nfs/dbraw/zinc/62/43/05/343624305.db2.gz PXVFECJNBXXKBM-PHDIDXHHSA-N 0 0 112.172 1.622 50 0 ADAARN CCC1(CC)[NH2+][C@H](C(=O)[O-])CS1 83822573 343624528 /nfs/dbraw/zinc/62/45/28/343624528.db2.gz IQZXMNKSVKVNMN-LURJTMIESA-N 0 0 189.280 1.292 50 0 ADAARN C[NH+](C)[C@H]1CCC[C@H](C(=O)[O-])C1 83823042 343624536 /nfs/dbraw/zinc/62/45/36/343624536.db2.gz HHGLAYBFCJGDEP-YUMQZZPRSA-N 0 0 171.240 1.191 50 0 ADAARN C[NH+](C)[C@@H]1CCC[C@H](C(=O)[O-])C1 83823040 343624560 /nfs/dbraw/zinc/62/45/60/343624560.db2.gz HHGLAYBFCJGDEP-JGVFFNPUSA-N 0 0 171.240 1.191 50 0 ADAARN C[NH+](C)[C@@H]1CCC[C@@H](C(=O)[O-])C1 83823043 343624585 /nfs/dbraw/zinc/62/45/85/343624585.db2.gz HHGLAYBFCJGDEP-HTQZYQBOSA-N 0 0 171.240 1.191 50 0 ADAARN C[NH+](C)[C@H]1CCC[C@@H](C(=O)[O-])C1 83823045 343624641 /nfs/dbraw/zinc/62/46/41/343624641.db2.gz HHGLAYBFCJGDEP-SFYZADRCSA-N 0 0 171.240 1.191 50 0 ADAARN CCC1(CC)[NH2+][C@@H](C(=O)[O-])CS1 83822574 343624659 /nfs/dbraw/zinc/62/46/59/343624659.db2.gz IQZXMNKSVKVNMN-ZCFIWIBFSA-N 0 0 189.280 1.292 50 0 ADAARN Nc1cc(-c2cccnc2)ncn1 83824842 343625108 /nfs/dbraw/zinc/62/51/08/343625108.db2.gz VPRKGLYZWQCCHU-UHFFFAOYSA-N 0 0 172.191 1.121 50 0 ADAARN C[C@H](NC1CC1)C(=O)OC(C)(C)C 83824026 343625203 /nfs/dbraw/zinc/62/52/03/343625203.db2.gz SFAKZGKYNSDTOR-ZETCQYMHSA-N 0 0 185.267 1.469 50 0 ADAARN CC(=O)c1cnn(CC2CCC2)c1 83841964 343625570 /nfs/dbraw/zinc/62/55/70/343625570.db2.gz VOSRWRCCSDKDRW-UHFFFAOYSA-N 0 0 178.235 1.886 50 0 ADAARN Cc1nc(Cl)c(=O)[nH]c1C 83941112 343628188 /nfs/dbraw/zinc/62/81/88/343628188.db2.gz KYELETSISMKSGU-UHFFFAOYSA-N 0 0 158.588 1.040 50 0 in-vitro ADAARN OCc1csc([C@H]2CCCO2)n1 83942433 343628238 /nfs/dbraw/zinc/62/82/38/343628238.db2.gz PQEPDJZOAUULPP-SSDOTTSWSA-N 0 0 185.248 1.487 50 0 ADAARN Cc1nc(Cl)c(NN)nc1C 83941343 343628434 /nfs/dbraw/zinc/62/84/34/343628434.db2.gz OVZDHMUEMSUKAW-UHFFFAOYSA-N 0 0 172.619 1.032 50 0 in-vitro ADAARN OCc1csc([C@@H]2CCCO2)n1 83942428 343628514 /nfs/dbraw/zinc/62/85/14/343628514.db2.gz PQEPDJZOAUULPP-ZETCQYMHSA-N 0 0 185.248 1.487 50 0 ADAARN CCc1ccc2c(c1)CC(=O)N2C 83963731 343629043 /nfs/dbraw/zinc/62/90/43/343629043.db2.gz HANVYIDLDYGGPQ-UHFFFAOYSA-N 0 0 175.231 1.768 50 0 ADAARN CC1CCC2(CC1)COC(=O)N2 83965616 343629323 /nfs/dbraw/zinc/62/93/23/343629323.db2.gz LWZJDXHMPUQCTI-UHFFFAOYSA-N 0 0 169.224 1.675 50 0 in-vitro ADAARN Cc1ccc([C@H]2CC(=O)N2)cc1 84128089 343631283 /nfs/dbraw/zinc/63/12/83/343631283.db2.gz RBSYEWYRLCXGMG-SECBINFHSA-N 0 0 161.204 1.556 50 0 ADAARN Cc1cnc2nc(N)sc2c1 84225466 343632113 /nfs/dbraw/zinc/63/21/13/343632113.db2.gz PMWIHRAKOYXNGW-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN Cc1cc2ncnc(Cl)c2[nH]1 84236037 343632555 /nfs/dbraw/zinc/63/25/55/343632555.db2.gz JFQVSNPLVXZAJP-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1[nH]nc2nc(Cl)ccc12 84229592 343632581 /nfs/dbraw/zinc/63/25/81/343632581.db2.gz OBNHCZMUCHGNBW-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN COc1ccc(C(C)=O)c(C)n1 84226794 343632700 /nfs/dbraw/zinc/63/27/00/343632700.db2.gz QONJJSVSMLGKFB-UHFFFAOYSA-N 0 0 165.192 1.601 50 0 ADAARN Cc1cc(Cl)c2cnn(C)c2n1 84229998 343632822 /nfs/dbraw/zinc/63/28/22/343632822.db2.gz IKNCIDGRQNLKPF-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 ADAARN Cc1csc(-c2cc[nH]n2)n1 84271423 343633201 /nfs/dbraw/zinc/63/32/01/343633201.db2.gz WOCKIFZPWOHDEW-UHFFFAOYSA-N 0 0 165.221 1.842 50 0 ADAARN Cc1nnc(N2CCCCC2)s1 84291760 343633631 /nfs/dbraw/zinc/63/36/31/343633631.db2.gz IIDJDXATFNHHGO-UHFFFAOYSA-N 0 0 183.280 1.837 50 0 ADAARN Cc1[nH+]cc2ccc(C(=O)[O-])cn12 84326491 343634201 /nfs/dbraw/zinc/63/42/01/343634201.db2.gz KJQILHKNEOBPPU-UHFFFAOYSA-N 0 0 176.175 1.341 50 0 in-vitro ADAARN Cc1cnc(Br)c(C)n1 84324371 343634282 /nfs/dbraw/zinc/63/42/82/343634282.db2.gz AGCIADOQTBDMMP-UHFFFAOYSA-N 0 0 187.040 1.856 50 0 ADAARN C[C@H]1CC[C@@H](CO)C1 84348337 343634758 /nfs/dbraw/zinc/63/47/58/343634758.db2.gz PNZNVGRTAKUKGI-NKWVEPMBSA-N 0 0 114.188 1.415 50 0 ADAARN COC(=O)c1ccc(OCCF)cc1 84386331 343635969 /nfs/dbraw/zinc/63/59/69/343635969.db2.gz KODIHNQWZAHXMW-UHFFFAOYSA-N 0 0 198.193 1.822 50 0 ADAARN COC(=O)c1cnc(C)nc1Cl 84450218 343637570 /nfs/dbraw/zinc/63/75/70/343637570.db2.gz VHNDAZZATFYKRH-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 ADAARN CNc1nc(C)nc(C)c1F 85005618 343638501 /nfs/dbraw/zinc/63/85/01/343638501.db2.gz YUGJMTNIONFFLI-UHFFFAOYSA-N 0 0 155.176 1.274 50 0 ADAARN Cc1nn(C)c(Cl)c1C 85018534 343638944 /nfs/dbraw/zinc/63/89/44/343638944.db2.gz WVGCFMJLDLSWGA-UHFFFAOYSA-N 0 0 144.605 1.690 50 0 in-vitro ADAARN COCCC(C)(C)CO 85035820 343638957 /nfs/dbraw/zinc/63/89/57/343638957.db2.gz WOELHIHVJTYYEZ-UHFFFAOYSA-N 0 0 132.203 1.041 50 0 ADAARN CCCC1(CO)CCC1 85037146 343639007 /nfs/dbraw/zinc/63/90/07/343639007.db2.gz MPEAARNTGVVDOA-UHFFFAOYSA-N 0 0 128.215 1.949 50 0 ADAARN C[C@@H]1CCC[C@@H]([C@H](C[NH3+])CC(=O)[O-])C1 85113567 343639358 /nfs/dbraw/zinc/63/93/58/343639358.db2.gz IOSWYBHTPCSHBU-BBBLOLIVSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@@H]1CCC[C@H]([C@H](C[NH3+])CC(=O)[O-])C1 85113561 343639626 /nfs/dbraw/zinc/63/96/26/343639626.db2.gz IOSWYBHTPCSHBU-UTLUCORTSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@H]1CCC[C@@]12CNC(=O)C2 85133637 343639878 /nfs/dbraw/zinc/63/98/78/343639878.db2.gz VZLDTLPZABHGLE-IONNQARKSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN C[C@@]1(Cc2ccccc2)CNC(=O)C1 85133670 343639917 /nfs/dbraw/zinc/63/99/17/343639917.db2.gz HWDGJMFGXWYNAQ-LBPRGKRZSA-N 0 0 189.258 1.755 50 0 in-vitro ADAARN Cc1cc2nccn2c(Cl)n1 85224498 343641920 /nfs/dbraw/zinc/64/19/20/343641920.db2.gz NUCPBOXXEMRIFH-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1ccc2c(c1)OC[C@H](O)[C@H]2C 85367434 343642592 /nfs/dbraw/zinc/64/25/92/343642592.db2.gz KBZDTAOBKULDJM-WPRPVWTQSA-N 0 0 178.231 1.852 50 0 ADAARN Cc1cc(=O)[nH]c2c(Cl)cccc12 85343563 343642688 /nfs/dbraw/zinc/64/26/88/343642688.db2.gz HXDRDLZIVHMABR-UHFFFAOYSA-N 0 0 193.633 1.061 50 0 ADAARN Cc1ccc2c(c1)OC[C@@H](O)[C@H]2C 85367436 343642726 /nfs/dbraw/zinc/64/27/26/343642726.db2.gz KBZDTAOBKULDJM-WCBMZHEXSA-N 0 0 178.231 1.852 50 0 ADAARN CCCC1CC(=O)OC1=O 85345459 343642741 /nfs/dbraw/zinc/64/27/41/343642741.db2.gz ZBDVMHLKEBXUQM-UHFFFAOYSA-N 0 0 142.154 1.503 50 0 ADAARN Cc1ccc2c(c1)OC[C@H](O)[C@@H]2C 85367429 343642765 /nfs/dbraw/zinc/64/27/65/343642765.db2.gz KBZDTAOBKULDJM-SCZZXKLOSA-N 0 0 178.231 1.852 50 0 ADAARN Cc1nn(C)c(C(F)(F)F)c1N 85386148 343642776 /nfs/dbraw/zinc/64/27/76/343642776.db2.gz ALHNHOJQWBOCSJ-UHFFFAOYSA-N 0 0 179.145 1.330 50 0 ADAARN Cc1ccc2c(c1)OC[C@@H](O)[C@@H]2C 85367433 343642815 /nfs/dbraw/zinc/64/28/15/343642815.db2.gz KBZDTAOBKULDJM-PSASIEDQSA-N 0 0 178.231 1.852 50 0 ADAARN Cc1ccc2c(c1)C1(CC1)C(=O)N2 85395686 343643048 /nfs/dbraw/zinc/64/30/48/343643048.db2.gz XNYIJZZCFVTAIB-UHFFFAOYSA-N 0 0 173.215 1.979 50 0 ADAARN Cc1[nH]c(=S)n(C)c1C 85392106 343643157 /nfs/dbraw/zinc/64/31/57/343643157.db2.gz PERWAYOEWJEJNO-UHFFFAOYSA-N 0 0 142.227 1.700 50 0 ADAARN Cc1ccncc1[C@@H](C)O 85440381 343643971 /nfs/dbraw/zinc/64/39/71/343643971.db2.gz JPXXWXQJFKRYQX-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN CC(C)OC1CC(=O)C1 85504868 343644441 /nfs/dbraw/zinc/64/44/41/343644441.db2.gz ICDZMHHURZNWQT-UHFFFAOYSA-N 0 0 128.171 1.143 50 0 in-vitro ADAARN Cc1cc(=O)c2sccc2[nH]1 85535254 343644603 /nfs/dbraw/zinc/64/46/03/343644603.db2.gz JAFYEZHFGJPUDV-UHFFFAOYSA-N 0 0 165.217 1.898 50 0 in-vitro ADAARN COC(=O)[C@H]1Cc2ccccc21 85577402 343645107 /nfs/dbraw/zinc/64/51/07/343645107.db2.gz XWGYSWFRKUQSLL-VIFPVBQESA-N 0 0 162.188 1.499 50 0 ADAARN COC(=O)[C@@H]1Cc2ccccc21 85577400 343645123 /nfs/dbraw/zinc/64/51/23/343645123.db2.gz XWGYSWFRKUQSLL-SECBINFHSA-N 0 0 162.188 1.499 50 0 ADAARN CCCCn1ncc(N)c1CC 85634676 343645949 /nfs/dbraw/zinc/64/59/49/343645949.db2.gz JXOKILRPDAZKJW-UHFFFAOYSA-N 0 0 167.256 1.828 50 0 in-vitro ADAARN CCC(CC)C(=O)CC1OCCO1 85652312 343646160 /nfs/dbraw/zinc/64/61/60/343646160.db2.gz OGAOHKDTHHAJJQ-UHFFFAOYSA-N 0 0 186.251 1.755 50 0 ADAARN CCn1ncc(N)c1C(F)(F)F 85634585 343646210 /nfs/dbraw/zinc/64/62/10/343646210.db2.gz ZMPZUTQHYHJMLL-UHFFFAOYSA-N 0 0 179.145 1.504 50 0 in-vitro ADAARN CCCC(=O)CC1OCCO1 85652274 343646277 /nfs/dbraw/zinc/64/62/77/343646277.db2.gz CDWNCNQZFVUYAP-UHFFFAOYSA-N 0 0 158.197 1.119 50 0 ADAARN CCn1ncc(N)c1C1CC1 85634587 343646288 /nfs/dbraw/zinc/64/62/88/343646288.db2.gz IBGAZHHZJKKGRR-UHFFFAOYSA-N 0 0 151.213 1.363 50 0 in-vitro ADAARN C[C@H]1CC(C)(C)CNC1=O 95348219 343683009 /nfs/dbraw/zinc/68/30/09/343683009.db2.gz CZDWYMQBLSPGKI-LURJTMIESA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN Cc1cc(F)cc(NC(N)=O)c1 85730526 343647139 /nfs/dbraw/zinc/64/71/39/343647139.db2.gz CWKOTCZWUAKLHN-UHFFFAOYSA-N 0 0 168.171 1.625 50 0 ADAARN Cc1ccc(N)cc1NC(=O)N(C)C 85955899 343647625 /nfs/dbraw/zinc/64/76/25/343647625.db2.gz LPJQQMQKYWCCNO-UHFFFAOYSA-N 0 0 193.250 1.671 50 0 in-vitro ADAARN Cc1c(N)cccc1NC(=O)N(C)C 85955896 343647787 /nfs/dbraw/zinc/64/77/87/343647787.db2.gz JOJXCOHAFXSNDH-UHFFFAOYSA-N 0 0 193.250 1.671 50 0 in-vitro ADAARN Cn1nccc1-c1ccnc(Cl)n1 85789202 343647803 /nfs/dbraw/zinc/64/78/03/343647803.db2.gz NZMZFBFHNYJTPY-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN Cc1ccc(OC(F)F)c(C=O)n1 85973445 343648580 /nfs/dbraw/zinc/64/85/80/343648580.db2.gz BTRQCSQHCYBRFV-UHFFFAOYSA-N 0 0 187.145 1.804 50 0 in-vitro ADAARN CCOc1ccc(C)nc1CO 85973776 343648640 /nfs/dbraw/zinc/64/86/40/343648640.db2.gz IROMBGTWJIYYGT-UHFFFAOYSA-N 0 0 167.208 1.281 50 0 in-vitro ADAARN Cc1cccc2[nH]cc(CC(N)=O)c12 86033362 343649126 /nfs/dbraw/zinc/64/91/26/343649126.db2.gz IUALOYBCMBZNMR-UHFFFAOYSA-N 0 0 188.230 1.504 50 0 ADAARN Cc1cnc2c(c1)NC(=O)C[C@@H](C)N2 86160815 343649759 /nfs/dbraw/zinc/64/97/59/343649759.db2.gz XCJLRWAPEUWDTK-SSDOTTSWSA-N 0 0 191.234 1.533 50 0 ADAARN Cc1cnc2c(c1)NC(=O)C[C@H](C)N2 86160816 343649820 /nfs/dbraw/zinc/64/98/20/343649820.db2.gz XCJLRWAPEUWDTK-ZETCQYMHSA-N 0 0 191.234 1.533 50 0 ADAARN CCCCC(=O)[C@@H](C)C(=O)OC 86323359 343650958 /nfs/dbraw/zinc/65/09/58/343650958.db2.gz PMYHSLZZCNJJOC-SSDOTTSWSA-N 0 0 172.224 1.555 50 0 in-vitro ADAARN CCC(CO)(CO)Cc1ccccc1 86370511 343651420 /nfs/dbraw/zinc/65/14/20/343651420.db2.gz BZMZEERAUFNSOV-UHFFFAOYSA-N 0 0 194.274 1.610 50 0 in-vitro ADAARN CC(C)c1scnc1N 96134288 343694772 /nfs/dbraw/zinc/69/47/72/343694772.db2.gz MGKLCFAQRWJPAR-UHFFFAOYSA-N 0 0 142.227 1.849 50 0 in-vitro ADAARN O=C1Cc2c(Cl)ccc(F)c2N1 86569804 343652257 /nfs/dbraw/zinc/65/22/57/343652257.db2.gz DBVZGOGXVMBGMJ-UHFFFAOYSA-N 0 0 185.585 1.974 50 0 ADAARN CCC(=O)C1(C(=O)OC)CCC1 86502086 343652454 /nfs/dbraw/zinc/65/24/54/343652454.db2.gz QZNFQXSQENWWNE-UHFFFAOYSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN CCC(=O)C(C)(C)C(=O)OC 86502105 343652503 /nfs/dbraw/zinc/65/25/03/343652503.db2.gz OGLKSERFOPMWLR-UHFFFAOYSA-N 0 0 158.197 1.165 50 0 in-vitro ADAARN CCO[C@@H]1CCC[C@H](O)C1 86603361 343652782 /nfs/dbraw/zinc/65/27/82/343652782.db2.gz VMIHDEMXNIQISM-JGVFFNPUSA-N 0 0 144.214 1.326 50 0 ADAARN CCO[C@H]1CCC[C@@H](O)C1 86603364 343652824 /nfs/dbraw/zinc/65/28/24/343652824.db2.gz VMIHDEMXNIQISM-SFYZADRCSA-N 0 0 144.214 1.326 50 0 ADAARN CCO[C@H]1CCC[C@H](O)C1 86603362 343652969 /nfs/dbraw/zinc/65/29/69/343652969.db2.gz VMIHDEMXNIQISM-YUMQZZPRSA-N 0 0 144.214 1.326 50 0 ADAARN CCO[C@@H]1CCC[C@@H](O)C1 86603363 343653085 /nfs/dbraw/zinc/65/30/85/343653085.db2.gz VMIHDEMXNIQISM-HTQZYQBOSA-N 0 0 144.214 1.326 50 0 ADAARN CCC(=O)c1ccc(F)cn1 86704466 343653796 /nfs/dbraw/zinc/65/37/96/343653796.db2.gz ISOUOXUJXKRQBQ-UHFFFAOYSA-N 0 0 153.156 1.813 50 0 in-vitro ADAARN Cn1ccc(-c2ccc(C=O)o2)n1 86781632 343655232 /nfs/dbraw/zinc/65/52/32/343655232.db2.gz HKJCYHFCNYBJFM-UHFFFAOYSA-N 0 0 176.175 1.493 50 0 ADAARN Cn1ccc(Nc2ccccc2N)n1 86778961 343655369 /nfs/dbraw/zinc/65/53/69/343655369.db2.gz GSZYFCYUNCJEHC-UHFFFAOYSA-N 0 0 188.234 1.746 50 0 ADAARN CC1(C)C[C@H](CO)C(C)(C)O1 86928397 343657185 /nfs/dbraw/zinc/65/71/85/343657185.db2.gz KKFICEJVUHYLNZ-SSDOTTSWSA-N 0 0 158.241 1.572 50 0 ADAARN CC1(C)C[C@@H](CO)C(C)(C)O1 86928398 343657477 /nfs/dbraw/zinc/65/74/77/343657477.db2.gz KKFICEJVUHYLNZ-ZETCQYMHSA-N 0 0 158.241 1.572 50 0 ADAARN C[C@H]1Oc2cc(F)ccc2C1=O 87015968 343657553 /nfs/dbraw/zinc/65/75/53/343657553.db2.gz ZSWIRWKJMXNOBW-RXMQYKEDSA-N 0 0 166.151 1.789 50 0 in-vitro ADAARN CCS(=O)(=O)c1cccc(F)c1 87099286 343657751 /nfs/dbraw/zinc/65/77/51/343657751.db2.gz CMSLHHLZICPRII-UHFFFAOYSA-N 0 0 188.223 1.619 50 0 ADAARN CNC(=O)Cc1ccc(F)cc1F 87232366 343658854 /nfs/dbraw/zinc/65/88/54/343658854.db2.gz FCBFILDKISIDQC-UHFFFAOYSA-N 0 0 185.173 1.253 50 0 ADAARN CC1(C)CC(O)C1 87440022 343661018 /nfs/dbraw/zinc/66/10/18/343661018.db2.gz OPDWLEDHLKYURY-UHFFFAOYSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN CC1(C)CC(=O)C(C)(C)CC1=O 87493004 343661829 /nfs/dbraw/zinc/66/18/29/343661829.db2.gz OTQZSPVHJYLKOL-UHFFFAOYSA-N 0 0 168.236 1.971 50 0 biogenic ADAARN Cc1[nH]nc2ccnc(Cl)c12 87493331 343661872 /nfs/dbraw/zinc/66/18/72/343661872.db2.gz KDNYASYYYCLBOA-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1ccc(-n2cc[nH]c2=O)cc1 87665568 343662648 /nfs/dbraw/zinc/66/26/48/343662648.db2.gz XYWAETGPIAVPSY-UHFFFAOYSA-N 0 0 174.203 1.474 50 0 ADAARN CC[C@H](C)Oc1cccc(N)n1 87731774 343663386 /nfs/dbraw/zinc/66/33/86/343663386.db2.gz GVWQSAAAXRKJBL-ZETCQYMHSA-N 0 0 166.224 1.841 50 0 in-vitro ADAARN CC[C@@H](C)Oc1cccc(N)n1 87731772 343663407 /nfs/dbraw/zinc/66/34/07/343663407.db2.gz GVWQSAAAXRKJBL-SSDOTTSWSA-N 0 0 166.224 1.841 50 0 in-vitro ADAARN Cc1ccn(CCF)n1 87777385 343664044 /nfs/dbraw/zinc/66/40/44/343664044.db2.gz DWRWELLLVHZSSS-UHFFFAOYSA-N 0 0 128.150 1.161 50 0 ADAARN Cc1nc(Cl)c(C=O)c(N(C)C)n1 87792472 343665274 /nfs/dbraw/zinc/66/52/74/343665274.db2.gz GJNOTJORKQIBQS-UHFFFAOYSA-N 0 0 199.641 1.317 50 0 in-vitro ADAARN CNC(=O)c1cccc(Cl)c1F 87908359 343665501 /nfs/dbraw/zinc/66/55/01/343665501.db2.gz XPWCHFCRQGESMV-UHFFFAOYSA-N 0 0 187.601 1.839 50 0 ADAARN Cc1cc(C)c(S(N)(=O)=O)s1 88048462 343666741 /nfs/dbraw/zinc/66/67/41/343666741.db2.gz XOOGWVIHYBWIBU-UHFFFAOYSA-N 0 0 191.277 1.012 50 0 ADAARN Cc1cccc([S@@](C)=O)c1N 88069000 343667254 /nfs/dbraw/zinc/66/72/54/343667254.db2.gz UANOYJBQHREHCR-NSHDSACASA-N 0 0 169.249 1.315 50 0 in-vitro ADAARN Cc1cnn(C2CCC2)c1N 88117509 343667703 /nfs/dbraw/zinc/66/77/03/343667703.db2.gz VOEYTPZGUKTFRS-UHFFFAOYSA-N 0 0 151.213 1.499 50 0 ADAARN O=C(Nc1nccs1)n1ccnc1 88121108 343667801 /nfs/dbraw/zinc/66/78/01/343667801.db2.gz PCKNXVPONFDUKL-UHFFFAOYSA-N 0 0 194.219 1.420 50 0 ADAARN CC(C)Oc1ccncc1CO 88110448 343667976 /nfs/dbraw/zinc/66/79/76/343667976.db2.gz WKUDMEBTJFWNOZ-UHFFFAOYSA-N 0 0 167.208 1.361 50 0 in-vitro ADAARN CC(C)N(C)C(=O)n1ccnc1 88121089 343668030 /nfs/dbraw/zinc/66/80/30/343668030.db2.gz FKMMHOPBOBIKDN-UHFFFAOYSA-N 0 0 167.212 1.191 50 0 ADAARN CC[C@]1(C)C[C@@H]1CO 88159067 343668219 /nfs/dbraw/zinc/66/82/19/343668219.db2.gz AHDURQFREHVPLC-RNFRBKRXSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN CC(C)[C@@]1(C)C[C@@H]1CO 88158680 343668237 /nfs/dbraw/zinc/66/82/37/343668237.db2.gz NECBMSPYYHGLCF-HTQZYQBOSA-N 0 0 128.215 1.661 50 0 in-vitro ADAARN CC[C@@]1(C)C[C@H]1CO 88159070 343668328 /nfs/dbraw/zinc/66/83/28/343668328.db2.gz AHDURQFREHVPLC-BQBZGAKWSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN OC[C@H]1CC12CCC2 88158134 343668359 /nfs/dbraw/zinc/66/83/59/343668359.db2.gz YYZPWAZTBRUHPX-ZCFIWIBFSA-N 0 0 112.172 1.169 50 0 ADAARN CC(C)[C@@H]1C[C@@H]1CO 88158543 343668364 /nfs/dbraw/zinc/66/83/64/343668364.db2.gz VWGGMTJTUQQFDN-RQJHMYQMSA-N 0 0 114.188 1.271 50 0 in-vitro ADAARN CC(C)[C@@]1(C)C[C@H]1CO 88158682 343668395 /nfs/dbraw/zinc/66/83/95/343668395.db2.gz NECBMSPYYHGLCF-JGVFFNPUSA-N 0 0 128.215 1.661 50 0 in-vitro ADAARN C[C@H]1CC(=O)[C@H]1C 88177401 343668420 /nfs/dbraw/zinc/66/84/20/343668420.db2.gz GLVGZXHESDAIMP-WHFBIAKZSA-N 0 0 98.145 1.231 50 0 ADAARN OC[C@@H]1CC12CCC2 88158135 343668439 /nfs/dbraw/zinc/66/84/39/343668439.db2.gz YYZPWAZTBRUHPX-LURJTMIESA-N 0 0 112.172 1.169 50 0 ADAARN CC(C)[C@H]1C[C@H]1CO 88158546 343668478 /nfs/dbraw/zinc/66/84/78/343668478.db2.gz VWGGMTJTUQQFDN-NKWVEPMBSA-N 0 0 114.188 1.271 50 0 in-vitro ADAARN CC(C)[C@@H]1C[C@H]1CO 88158545 343668484 /nfs/dbraw/zinc/66/84/84/343668484.db2.gz VWGGMTJTUQQFDN-BQBZGAKWSA-N 0 0 114.188 1.271 50 0 in-vitro ADAARN CC(C)[C@H]1C[C@@H]1CO 88158544 343668493 /nfs/dbraw/zinc/66/84/93/343668493.db2.gz VWGGMTJTUQQFDN-RNFRBKRXSA-N 0 0 114.188 1.271 50 0 in-vitro ADAARN Cc1c(Cl)ccnc1N 88189850 343668717 /nfs/dbraw/zinc/66/87/17/343668717.db2.gz NEWSMCBOBUNQGQ-UHFFFAOYSA-N 0 0 142.589 1.626 50 0 in-vitro ADAARN Cc1[nH]nc2cnc(Cl)cc12 88189891 343668731 /nfs/dbraw/zinc/66/87/31/343668731.db2.gz WJKPUQCNNTUFGU-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1cccc2c1C(=O)NC2 88189311 343668863 /nfs/dbraw/zinc/66/88/63/343668863.db2.gz QUTSDZPSPCZXQP-UHFFFAOYSA-N 0 0 147.177 1.238 50 0 in-vitro ADAARN CCc1[nH]ccc1C(=O)OC 88189870 343668884 /nfs/dbraw/zinc/66/88/84/343668884.db2.gz FWZOVQKKSCXOHE-UHFFFAOYSA-N 0 0 153.181 1.364 50 0 in-vitro ADAARN CNC(=S)NC(=O)OC(C)(C)C 88189873 343668895 /nfs/dbraw/zinc/66/88/95/343668895.db2.gz AFLNTOSPDZMJLL-UHFFFAOYSA-N 0 0 190.268 1.015 50 0 in-vitro ADAARN Cc1ccc(N)nc1Br 88190060 343668909 /nfs/dbraw/zinc/66/89/09/343668909.db2.gz DDCMBKXJOGOCPM-UHFFFAOYSA-N 0 0 187.040 1.735 50 0 in-vitro ADAARN Cc1c(Br)cc[nH]c1=O 88189827 343668944 /nfs/dbraw/zinc/66/89/44/343668944.db2.gz NOOOVNDZIYQCSX-UHFFFAOYSA-N 0 0 188.024 1.446 50 0 ADAARN Cc1cc(S(C)(=O)=O)ccc1F 88189904 343669001 /nfs/dbraw/zinc/66/90/01/343669001.db2.gz DCBXIJWSGFNBFS-UHFFFAOYSA-N 0 0 188.223 1.538 50 0 in-vitro ADAARN Oc1ccccc1NC1CCOCC1 88190028 343669016 /nfs/dbraw/zinc/66/90/16/343669016.db2.gz UMTMGWBMQSDNBG-UHFFFAOYSA-N 0 0 193.246 1.983 50 0 ADAARN C[C@H](CCO)OCc1ccccc1 88385298 343671822 /nfs/dbraw/zinc/67/18/22/343671822.db2.gz SEINCOLPXCLPDL-SNVBAGLBSA-N 0 0 180.247 1.974 50 0 in-vitro ADAARN CCc1cccnc1C(C)=O 88613701 343671899 /nfs/dbraw/zinc/67/18/99/343671899.db2.gz IOYXDXJFCVPYSZ-UHFFFAOYSA-N 0 0 149.193 1.847 50 0 in-vitro ADAARN Cc1ccc2n[nH]cc2c1O 89196422 343672388 /nfs/dbraw/zinc/67/23/88/343672388.db2.gz AYQJQJPZYLGUPN-UHFFFAOYSA-N 0 0 148.165 1.577 50 0 ADAARN Cc1c(C=O)nc2ccccn12 89201536 343672822 /nfs/dbraw/zinc/67/28/22/343672822.db2.gz PKDTULJSYQPSFW-UHFFFAOYSA-N 0 0 160.176 1.455 50 0 in-vitro ADAARN Cc1ccc2ncc(C)n2c1 89202035 343672878 /nfs/dbraw/zinc/67/28/78/343672878.db2.gz VVWRVGQVEMXVQB-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 in-vitro ADAARN Cc1[nH]nc2ccc(Cl)nc12 89219965 343673201 /nfs/dbraw/zinc/67/32/01/343673201.db2.gz FQKVEOICHOSVAB-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1cc2n[nH]cc2c(Cl)n1 89220043 343673314 /nfs/dbraw/zinc/67/33/14/343673314.db2.gz OHSIWTLJMVJMJD-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1ccc(C)c2c1CNC2=O 89211360 343673345 /nfs/dbraw/zinc/67/33/45/343673345.db2.gz GDOZTHQBMVYIOV-UHFFFAOYSA-N 0 0 161.204 1.547 50 0 in-vitro ADAARN Cc1nc(-c2ccccc2)[nH]c1CO 89223932 343673886 /nfs/dbraw/zinc/67/38/86/343673886.db2.gz RUEBPOOTFCZRBC-UHFFFAOYSA-N 0 0 188.230 1.877 50 0 in-vitro ADAARN CCc1cnc2c(c1)CC(=O)N2 89222013 343674079 /nfs/dbraw/zinc/67/40/79/343674079.db2.gz XYAUSICSOASCCX-UHFFFAOYSA-N 0 0 162.192 1.139 50 0 ADAARN CCc1[nH]nc2ncnc(Cl)c12 89222354 343673985 /nfs/dbraw/zinc/67/39/85/343673985.db2.gz WAIMQUPDNQRLKD-UHFFFAOYSA-N 0 0 182.614 1.569 50 0 ADAARN Cc1cc(CO)co1 89228492 343674072 /nfs/dbraw/zinc/67/40/72/343674072.db2.gz IVMUOQVJXSCZKF-UHFFFAOYSA-N 0 0 112.128 1.080 50 0 in-vitro ADAARN CC(C)NC(=O)[C@H]1CCC(=O)[C@H](C)C1 89920213 343674370 /nfs/dbraw/zinc/67/43/70/343674370.db2.gz QRTKABYNSXFEDG-BDAKNGLRSA-N 0 0 197.278 1.516 50 0 ADAARN O=C(N[C@H]1CCO[C@@H]1C1CC1)C1CC1 89598160 343674411 /nfs/dbraw/zinc/67/44/11/343674411.db2.gz GTRQGNUMXYMUDD-VHSXEESVSA-N 0 0 195.262 1.080 50 0 ADAARN Cc1nn(-c2ccccc2)nc1N 89261887 343674424 /nfs/dbraw/zinc/67/44/24/343674424.db2.gz PLTYNBDFFWNVRC-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN CC[C@H](C)CS(=O)(=O)N(C)CC 89942233 343674476 /nfs/dbraw/zinc/67/44/76/343674476.db2.gz VDBHARPAZSMHOM-QMMMGPOBSA-N 0 0 193.312 1.314 50 0 ADAARN O=C(N[C@@H]1CCO[C@@H]1C1CC1)C1CC1 89598158 343674576 /nfs/dbraw/zinc/67/45/76/343674576.db2.gz GTRQGNUMXYMUDD-NXEZZACHSA-N 0 0 195.262 1.080 50 0 ADAARN O=C(N[C@@H]1CCO[C@H]1C1CC1)C1CC1 89598159 343674580 /nfs/dbraw/zinc/67/45/80/343674580.db2.gz GTRQGNUMXYMUDD-ZJUUUORDSA-N 0 0 195.262 1.080 50 0 ADAARN CC(C)NC(=O)[C@@H]1CCC(=O)[C@H](C)C1 89920211 343674586 /nfs/dbraw/zinc/67/45/86/343674586.db2.gz QRTKABYNSXFEDG-RKDXNWHRSA-N 0 0 197.278 1.516 50 0 ADAARN O=C(N[C@H]1CCO[C@H]1C1CC1)C1CC1 89598161 343674594 /nfs/dbraw/zinc/67/45/94/343674594.db2.gz GTRQGNUMXYMUDD-UWVGGRQHSA-N 0 0 195.262 1.080 50 0 ADAARN Cc1ccc2c(n1)OCCN2 90225766 343675032 /nfs/dbraw/zinc/67/50/32/343675032.db2.gz CCTPHLYUFGNYRO-UHFFFAOYSA-N 0 0 150.181 1.194 50 0 in-vitro ADAARN CCC(=O)Nc1ccc(=S)[nH]n1 90394132 343675078 /nfs/dbraw/zinc/67/50/78/343675078.db2.gz KBMZRBHSPOJDBM-UHFFFAOYSA-N 0 0 183.236 1.488 50 0 ADAARN Cc1cc(F)ncc1CO 90413226 343675488 /nfs/dbraw/zinc/67/54/88/343675488.db2.gz COAPZEDGSMQURO-UHFFFAOYSA-N 0 0 141.145 1.021 50 0 in-vitro ADAARN Cc1cc(F)ncc1C=O 90413074 343675674 /nfs/dbraw/zinc/67/56/74/343675674.db2.gz XVKUVAHRWAIJLL-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN Cc1cnc(Br)o1 90411827 343675597 /nfs/dbraw/zinc/67/55/97/343675597.db2.gz GRQRFFBVFCUMRC-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 ADAARN CCn1ncc2ncnc(Cl)c21 90459768 343675677 /nfs/dbraw/zinc/67/56/77/343675677.db2.gz INORHSYHKNNLFD-UHFFFAOYSA-N 0 0 182.614 1.500 50 0 ADAARN CCn1ncc2cc(N)ccc21 90459773 343675697 /nfs/dbraw/zinc/67/56/97/343675697.db2.gz CCQKLBKIVZTVQH-UHFFFAOYSA-N 0 0 161.208 1.638 50 0 in-vitro ADAARN CCn1ccc2nc(Cl)[nH]c(=O)c21 90411149 343675699 /nfs/dbraw/zinc/67/56/99/343675699.db2.gz DNRBPQVAJGNGEM-UHFFFAOYSA-N 0 0 197.625 1.810 50 0 ADAARN Cc1[nH]nc2nc(F)ccc12 90558515 343676221 /nfs/dbraw/zinc/67/62/21/343676221.db2.gz IZYSSCSXSQEXPY-UHFFFAOYSA-N 0 0 151.144 1.405 50 0 in-vitro ADAARN Cc1cc2c(cc1O)CC(=O)N2 90661546 343676364 /nfs/dbraw/zinc/67/63/64/343676364.db2.gz SWUOQPKEJKPJKM-UHFFFAOYSA-N 0 0 163.176 1.195 50 0 ADAARN CP(C)(=O)c1ccc(N)cc1 90599664 343676453 /nfs/dbraw/zinc/67/64/53/343676453.db2.gz OHARHHSJWGEMMN-UHFFFAOYSA-N 0 0 169.164 1.517 50 0 in-vitro ADAARN CCc1cc2c(=O)[nH]c(=S)[nH]c2[nH]1 91301432 343676763 /nfs/dbraw/zinc/67/67/63/343676763.db2.gz AZWSZNQCOPDGSS-UHFFFAOYSA-N 0 0 195.247 1.476 50 0 ADAARN Cc1ncsc1CCOC=O 91296992 343676823 /nfs/dbraw/zinc/67/68/23/343676823.db2.gz MONFGMLYTMEKTC-UHFFFAOYSA-N 0 0 171.221 1.167 50 0 ADAARN Cc1cc(F)cc2c(C=O)n[nH]c12 91301264 343676900 /nfs/dbraw/zinc/67/69/00/343676900.db2.gz ZLNCLRPPDDKUQJ-UHFFFAOYSA-N 0 0 178.166 1.823 50 0 ADAARN Cc1ccc(Cl)[nH]c1=O 91296935 343676925 /nfs/dbraw/zinc/67/69/25/343676925.db2.gz ZUOBGUJWZCQOCS-UHFFFAOYSA-N 0 0 143.573 1.337 50 0 in-vitro ADAARN Cc1cccc2c1[C@H](O)CCO2 90715654 343676933 /nfs/dbraw/zinc/67/69/33/343676933.db2.gz KYCJPMMFWPHVRX-MRVPVSSYSA-N 0 0 164.204 1.811 50 0 in-vitro ADAARN Cc1cc(O)cnc1F 90715727 343676969 /nfs/dbraw/zinc/67/69/69/343676969.db2.gz ATRGNDHQLNNCNW-UHFFFAOYSA-N 0 0 127.118 1.235 50 0 in-vitro ADAARN Cc1cccc2c1[C@@H](O)CCO2 90715655 343677009 /nfs/dbraw/zinc/67/70/09/343677009.db2.gz KYCJPMMFWPHVRX-QMMMGPOBSA-N 0 0 164.204 1.811 50 0 in-vitro ADAARN Cc1nc(Cl)cc(C=O)n1 91301423 343677063 /nfs/dbraw/zinc/67/70/63/343677063.db2.gz WRFKYSPBAWAJLX-UHFFFAOYSA-N 0 0 156.572 1.251 50 0 in-vitro ADAARN Cc1cc(F)c(N)cc1N 90741929 343677088 /nfs/dbraw/zinc/67/70/88/343677088.db2.gz GPMWAWDEZPFUTN-UHFFFAOYSA-N 0 0 140.161 1.299 50 0 ADAARN C[C@H]1CC(=O)CN1C(=O)OC(C)(C)C 91301464 343677412 /nfs/dbraw/zinc/67/74/12/343677412.db2.gz ABBMDHUKQONVIE-ZETCQYMHSA-N 0 0 199.250 1.585 50 0 in-vitro ADAARN Cc1ccc(F)c(F)n1 91302280 343677487 /nfs/dbraw/zinc/67/74/87/343677487.db2.gz HGBWAUANMSZOIJ-UHFFFAOYSA-N 0 0 129.109 1.668 50 0 in-vitro ADAARN Cc1nc(Cl)c2ccncc2n1 91301683 343677505 /nfs/dbraw/zinc/67/75/05/343677505.db2.gz AAEIBEFIEMQBRL-UHFFFAOYSA-N 0 0 179.610 1.987 50 0 ADAARN Cc1nc(Cl)nc2cc[nH]c12 91364250 343677526 /nfs/dbraw/zinc/67/75/26/343677526.db2.gz RJTAXXLTKRHRMI-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 in-vitro ADAARN Cc1ncn(C)c1Br 91305597 343677541 /nfs/dbraw/zinc/67/75/41/343677541.db2.gz HSWDPTMDFFUMQR-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN CN(C)c1ccc(F)cn1 91351679 343677570 /nfs/dbraw/zinc/67/75/70/343677570.db2.gz UFXKBIYOMZQDHO-UHFFFAOYSA-N 0 0 140.161 1.287 50 0 in-vitro ADAARN C[C@@]1(c2ccccc2)COCC(=O)N1 91692021 343677947 /nfs/dbraw/zinc/67/79/47/343677947.db2.gz MPSLVCNRAQOWBA-NSHDSACASA-N 0 0 191.230 1.048 50 0 ADAARN C[C@H](O)c1ncc(Cl)cc1F 91692948 343677977 /nfs/dbraw/zinc/67/79/77/343677977.db2.gz YGCRMEIXUOTDNH-BYPYZUCNSA-N 0 0 175.590 1.927 50 0 in-vitro ADAARN Cc1cc(O)cc(=O)n1C(C)C 94986155 343678707 /nfs/dbraw/zinc/67/87/07/343678707.db2.gz WOWZDNUEYXJRHV-UHFFFAOYSA-N 0 0 167.208 1.443 50 0 ADAARN Cc1nccn1-c1ccc(C=O)cc1 95081264 343680132 /nfs/dbraw/zinc/68/01/32/343680132.db2.gz DKYJGBSRSBDUAL-UHFFFAOYSA-N 0 0 186.214 1.993 50 0 in-vitro ADAARN CC(C)Nc1ncncc1F 95088387 343680427 /nfs/dbraw/zinc/68/04/27/343680427.db2.gz VGTXJPQGPMUXJQ-UHFFFAOYSA-N 0 0 155.176 1.436 50 0 ADAARN CC1(C)C[C@@H](O)CCC1=O 95093113 343680681 /nfs/dbraw/zinc/68/06/81/343680681.db2.gz WJMNRGQKIFUQAB-LURJTMIESA-N 0 0 142.198 1.127 50 0 ADAARN C[C@H](O)c1cc(C(F)(F)F)n(C)n1 95093597 343680744 /nfs/dbraw/zinc/68/07/44/343680744.db2.gz IMFRUDKMTRGTIL-BYPYZUCNSA-N 0 0 194.156 1.492 50 0 ADAARN CC(C)Oc1cnc(Cl)cn1 95093491 343680775 /nfs/dbraw/zinc/68/07/75/343680775.db2.gz UWVIVIQFIZPXEQ-UHFFFAOYSA-N 0 0 172.615 1.917 50 0 in-vitro ADAARN Cc1nc(Cl)c2[nH]ccc2n1 95093400 343680797 /nfs/dbraw/zinc/68/07/97/343680797.db2.gz BPKZZFKLMGDUQF-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1nc2c(CO)cccc2o1 95093468 343680927 /nfs/dbraw/zinc/68/09/27/343680927.db2.gz NSZZFALBCZPFPI-UHFFFAOYSA-N 0 0 163.176 1.629 50 0 ADAARN Cc1nc(C(C)C)sc1C(=O)CN 95093928 343681114 /nfs/dbraw/zinc/68/11/14/343681114.db2.gz RZRHWLJCRZWAFQ-UHFFFAOYSA-N 0 0 198.291 1.716 50 0 ADAARN Cc1cc(Cl)nn1C 95094222 343681134 /nfs/dbraw/zinc/68/11/34/343681134.db2.gz ZOFUHMRPQNGBPG-UHFFFAOYSA-N 0 0 130.578 1.382 50 0 ADAARN CCn1nccc1Cl 95094213 343681395 /nfs/dbraw/zinc/68/13/95/343681395.db2.gz ZFMLFYNXDPFJAK-UHFFFAOYSA-N 0 0 130.578 1.556 50 0 in-vitro ADAARN CCn1cc(C=O)c(C(F)(F)F)n1 95098690 343682392 /nfs/dbraw/zinc/68/23/92/343682392.db2.gz QODWRUTVZKZAKA-UHFFFAOYSA-N 0 0 192.140 1.734 50 0 in-vitro ADAARN CC1([C@H]2NC(=O)NC2=O)CCCCC1 95348365 343682997 /nfs/dbraw/zinc/68/29/97/343682997.db2.gz JXPUHHZJQCCKQI-ZETCQYMHSA-N 0 0 196.250 1.165 50 0 ADAARN Cc1cnc2c(Cl)nccc2n1 95347960 343683002 /nfs/dbraw/zinc/68/30/02/343683002.db2.gz IYGMHUPCSCEODV-UHFFFAOYSA-N 0 0 179.610 1.987 50 0 in-vitro ADAARN Cc1noc(C2CC2)c1N 95348166 343683050 /nfs/dbraw/zinc/68/30/50/343683050.db2.gz KEBRUXOFJXVEOW-UHFFFAOYSA-N 0 0 138.170 1.443 50 0 in-vitro ADAARN Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1Cl 95347872 343683052 /nfs/dbraw/zinc/68/30/52/343683052.db2.gz BDJQIXJYDWABPQ-MRVPVSSYSA-N 0 0 199.637 1.733 50 0 in-vitro ADAARN CC[C@H](F)c1nc(N)nc(Cl)n1 95348164 343683079 /nfs/dbraw/zinc/68/30/79/343683079.db2.gz UWXFTBCTJUFKBW-VKHMYHEASA-N 0 0 190.609 1.528 50 0 ADAARN CC[C@@H](F)c1nc(N)nc(Cl)n1 95348165 343683186 /nfs/dbraw/zinc/68/31/86/343683186.db2.gz UWXFTBCTJUFKBW-GSVOUGTGSA-N 0 0 190.609 1.528 50 0 ADAARN CC(C)Oc1ncccc1O 95347854 343683188 /nfs/dbraw/zinc/68/31/88/343683188.db2.gz AEKPFESCTCGDEA-UHFFFAOYSA-N 0 0 153.181 1.574 50 0 in-vitro ADAARN Cc1nc([C@H]2CCCCCN2)no1 95348368 343683217 /nfs/dbraw/zinc/68/32/17/343683217.db2.gz YONREVWIEOKSMK-MRVPVSSYSA-N 0 0 181.239 1.583 50 0 in-vitro ADAARN CCC(=O)c1nc(C)c[nH]1 95221326 343683318 /nfs/dbraw/zinc/68/33/18/343683318.db2.gz RINHWAUJFKVJIR-UHFFFAOYSA-N 0 0 138.170 1.311 50 0 ADAARN C[C@H]1CC(=O)NCC12CCC2 95347878 343683330 /nfs/dbraw/zinc/68/33/30/343683330.db2.gz ZXQXNFJKRXEACV-ZETCQYMHSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN C[C@H]1CCNCC1(F)F 95348221 343683333 /nfs/dbraw/zinc/68/33/33/343683333.db2.gz MVQKDOYPBRWCRW-YFKPBYRVSA-N 0 0 135.157 1.251 50 0 in-vitro ADAARN CC[C@H](C)C(=O)N[C@@]1(C)CCOC1 95440533 343683584 /nfs/dbraw/zinc/68/35/84/343683584.db2.gz MTTDNJLRZIXQPM-WPRPVWTQSA-N 0 0 185.267 1.328 50 0 ADAARN CNC(=O)N(C)OCc1ccccc1 95467183 343683628 /nfs/dbraw/zinc/68/36/28/343683628.db2.gz NFKRLRJFDUCGQB-UHFFFAOYSA-N 0 0 194.234 1.389 50 0 ADAARN Cc1[n-][nH]c(=O)c1C1=[NH+]CCC1 95481714 343683670 /nfs/dbraw/zinc/68/36/70/343683670.db2.gz VSVWXJWSOHWLQK-UHFFFAOYSA-N 0 0 165.196 1.007 50 0 ADAARN CC1=CC(C)=N[C@H]2NC(=N)S[C@H]12 95482124 343683698 /nfs/dbraw/zinc/68/36/98/343683698.db2.gz VNJJAKGNDNRZHB-RQJHMYQMSA-N 0 0 181.264 1.163 50 0 ADAARN CCc1cnccc1C(=O)NC(C)C 95451392 343683763 /nfs/dbraw/zinc/68/37/63/343683763.db2.gz XIPYEVAXKBOFBU-UHFFFAOYSA-N 0 0 192.262 1.782 50 0 ADAARN CC[C@H](C)C(=O)N[C@]1(C)CCOC1 95440531 343683769 /nfs/dbraw/zinc/68/37/69/343683769.db2.gz MTTDNJLRZIXQPM-WCBMZHEXSA-N 0 0 185.267 1.328 50 0 ADAARN Cc1ncc(C(N)=O)c(C)c1C 95533165 343683815 /nfs/dbraw/zinc/68/38/15/343683815.db2.gz XNMYAGBWHTWBIV-UHFFFAOYSA-N 0 0 164.208 1.106 50 0 ADAARN Cc1cccnc1-c1cc[nH]n1 95495981 343683824 /nfs/dbraw/zinc/68/38/24/343683824.db2.gz YBHRKGLATYQBHF-UHFFFAOYSA-N 0 0 159.192 1.780 50 0 ADAARN Cc1ccc(-c2cc(N)n[nH]2)cc1 95470229 343683844 /nfs/dbraw/zinc/68/38/44/343683844.db2.gz GVPFRVKDBZWRCZ-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN CC[C@@H](C)C(=O)N[C@@]1(C)CCOC1 95440532 343683856 /nfs/dbraw/zinc/68/38/56/343683856.db2.gz MTTDNJLRZIXQPM-SCZZXKLOSA-N 0 0 185.267 1.328 50 0 ADAARN CCc1nc(Br)n(C)n1 95496205 343683859 /nfs/dbraw/zinc/68/38/59/343683859.db2.gz ZYCTZTXQRQCVNU-UHFFFAOYSA-N 0 0 190.044 1.140 50 0 in-vitro ADAARN CC[C@H](C)NC(=O)c1nnc(C)s1 95467292 343683935 /nfs/dbraw/zinc/68/39/35/343683935.db2.gz LJKKGZMSIUXARO-YFKPBYRVSA-N 0 0 199.279 1.375 50 0 ADAARN CC1=CC(C)=N[C@@H]2NC(=N)S[C@@H]12 95482127 343683946 /nfs/dbraw/zinc/68/39/46/343683946.db2.gz VNJJAKGNDNRZHB-NKWVEPMBSA-N 0 0 181.264 1.163 50 0 ADAARN CCc1nc(Br)nn1C 95496202 343683950 /nfs/dbraw/zinc/68/39/50/343683950.db2.gz HXMMLGNJMQMZLK-UHFFFAOYSA-N 0 0 190.044 1.140 50 0 in-vitro ADAARN CC1=CC(C)=N[C@@H]2NC(=N)S[C@H]12 95482125 343683970 /nfs/dbraw/zinc/68/39/70/343683970.db2.gz VNJJAKGNDNRZHB-RNFRBKRXSA-N 0 0 181.264 1.163 50 0 ADAARN CC[C@@H](C)NC(=O)c1nnc(C)s1 95467291 343683975 /nfs/dbraw/zinc/68/39/75/343683975.db2.gz LJKKGZMSIUXARO-RXMQYKEDSA-N 0 0 199.279 1.375 50 0 ADAARN CC1(OC(=O)C2CC(=O)C2)CCC1 95456290 343683977 /nfs/dbraw/zinc/68/39/77/343683977.db2.gz FYDRXGQEFUHJGV-UHFFFAOYSA-N 0 0 182.219 1.451 50 0 ADAARN CC(C)OC(=O)c1cc(O)ccc1O 95588987 343684277 /nfs/dbraw/zinc/68/42/77/343684277.db2.gz XYULNQQEVCBODY-UHFFFAOYSA-N 0 0 196.202 1.663 50 0 ADAARN Cn1ccc2cccc(C=O)c2c1=O 95628775 343684359 /nfs/dbraw/zinc/68/43/59/343684359.db2.gz FRGCKBUHGAOCAB-UHFFFAOYSA-N 0 0 187.198 1.351 50 0 ADAARN Cc1c2cc(N)ccc2nn1C 95628487 343684442 /nfs/dbraw/zinc/68/44/42/343684442.db2.gz IEKUCYHCKZEAAC-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN CC(C)Oc1cc(O)cnc1F 95616407 343684462 /nfs/dbraw/zinc/68/44/62/343684462.db2.gz NKKFMPJUJXMLOX-UHFFFAOYSA-N 0 0 171.171 1.714 50 0 in-vitro ADAARN O=Cc1cccc2cc[nH]c(=O)c12 95628752 343684480 /nfs/dbraw/zinc/68/44/80/343684480.db2.gz WRZMAUBHAMJZMO-UHFFFAOYSA-N 0 0 173.171 1.341 50 0 ADAARN C[C@H](O)c1ncc(F)cc1F 95630923 343684905 /nfs/dbraw/zinc/68/49/05/343684905.db2.gz NMGPUCUNYDZMBE-BYPYZUCNSA-N 0 0 159.135 1.413 50 0 ADAARN CCc1cn2ccnc2s1 95635490 343684965 /nfs/dbraw/zinc/68/49/65/343684965.db2.gz COFQGDURLSXUBA-UHFFFAOYSA-N 0 0 152.222 1.958 50 0 ADAARN Cc1nn(C(=O)OC(C)(C)C)cc1N 95630349 343685001 /nfs/dbraw/zinc/68/50/01/343685001.db2.gz AZEOFHCJPAQKHH-UHFFFAOYSA-N 0 0 197.238 1.557 50 0 in-vitro ADAARN Cc1cc(CO)cc(Cl)n1 95630753 343685004 /nfs/dbraw/zinc/68/50/04/343685004.db2.gz YXPVCSWOMRFRCS-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN Cc1cc(=O)[nH]n1C(=O)OC(C)(C)C 95628809 343685014 /nfs/dbraw/zinc/68/50/14/343685014.db2.gz OKWSLQHJNUSTSW-UHFFFAOYSA-N 0 0 198.222 1.680 50 0 in-vitro ADAARN Nc1ccc2ncc(Cl)nc2n1 95629793 343685024 /nfs/dbraw/zinc/68/50/24/343685024.db2.gz QLIBKHMDPSXBBA-UHFFFAOYSA-N 0 0 180.598 1.260 50 0 ADAARN CC(=O)Nc1nc(CF)cs1 95629709 343685086 /nfs/dbraw/zinc/68/50/86/343685086.db2.gz FKQBVKPXCZYXPU-UHFFFAOYSA-N 0 0 174.200 1.571 50 0 ADAARN Cc1ccc(C=O)nc1C 95642700 343685442 /nfs/dbraw/zinc/68/54/42/343685442.db2.gz QDDVGLUQSYNZOA-UHFFFAOYSA-N 0 0 135.166 1.511 50 0 ADAARN CCCCn1nccc1CO 95644394 343685527 /nfs/dbraw/zinc/68/55/27/343685527.db2.gz KXLLSVQJOWVWIO-UHFFFAOYSA-N 0 0 154.213 1.176 50 0 ADAARN Cc1cc(Cl)nc2n[nH]cc12 95642809 343685584 /nfs/dbraw/zinc/68/55/84/343685584.db2.gz DQOQOYKTUYYYOB-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN Cc1c2ccc(CO)cc2nn1C 95707210 343685588 /nfs/dbraw/zinc/68/55/88/343685588.db2.gz QHPXDCHWABIHKH-UHFFFAOYSA-N 0 0 176.219 1.374 50 0 ADAARN CN(N)c1ccc(Cl)cn1 95725637 343686095 /nfs/dbraw/zinc/68/60/95/343686095.db2.gz QIXGSKJAKSYSBP-UHFFFAOYSA-N 0 0 157.604 1.045 50 0 ADAARN Cc1c2cc(C=O)ccc2nn1C 95707435 343685914 /nfs/dbraw/zinc/68/59/14/343685914.db2.gz IZMZVEOGXUEVNE-UHFFFAOYSA-N 0 0 174.203 1.694 50 0 ADAARN CC(C)Oc1cc(O)ccc1N 95710663 343685955 /nfs/dbraw/zinc/68/59/55/343685955.db2.gz FYQANNGUHADQIM-UHFFFAOYSA-N 0 0 167.208 1.762 50 0 in-vitro ADAARN CNC(=O)c1ccc(O)cc1Cl 95724750 343685963 /nfs/dbraw/zinc/68/59/63/343685963.db2.gz JGWJSILRGHOPRO-UHFFFAOYSA-N 0 0 185.610 1.405 50 0 ADAARN CN(C)C(=O)c1cc(O)ccc1Cl 95711486 343685976 /nfs/dbraw/zinc/68/59/76/343685976.db2.gz BHMRRMWPBWOARJ-UHFFFAOYSA-N 0 0 199.637 1.747 50 0 ADAARN Cc1c2cc(CO)ccc2nn1C 95707506 343686027 /nfs/dbraw/zinc/68/60/27/343686027.db2.gz RDISLGCWUMWSQR-UHFFFAOYSA-N 0 0 176.219 1.374 50 0 ADAARN CC(C)Oc1ccc(O)cn1 95710778 343686034 /nfs/dbraw/zinc/68/60/34/343686034.db2.gz WYVIORPZOIFQHH-UHFFFAOYSA-N 0 0 153.181 1.574 50 0 ADAARN CN(C)C(=O)c1ccc(O)cc1Cl 95711591 343686118 /nfs/dbraw/zinc/68/61/18/343686118.db2.gz QNHYPDNPNOYITG-UHFFFAOYSA-N 0 0 199.637 1.747 50 0 ADAARN CC(C)Oc1ccc(N)c(O)c1 95710721 343686164 /nfs/dbraw/zinc/68/61/64/343686164.db2.gz JKTGCLJDOSSQHF-UHFFFAOYSA-N 0 0 167.208 1.762 50 0 ADAARN Cc1c(Cl)ccnc1C=O 95751464 343686934 /nfs/dbraw/zinc/68/69/34/343686934.db2.gz DDKVDOPWSOTGCY-UHFFFAOYSA-N 0 0 155.584 1.856 50 0 ADAARN C[C@H]1C(=O)CN1C(=O)OC(C)(C)C 95743322 343686994 /nfs/dbraw/zinc/68/69/94/343686994.db2.gz OPQMXTJLDQEDTI-LURJTMIESA-N 0 0 185.223 1.195 50 0 in-vitro ADAARN CC1(c2ccc(C=O)cc2)COC1 95743338 343687007 /nfs/dbraw/zinc/68/70/07/343687007.db2.gz OKCCDNLFJULOPI-UHFFFAOYSA-N 0 0 176.215 1.787 50 0 ADAARN CC1(CO)CC(F)(F)C1 95743274 343687172 /nfs/dbraw/zinc/68/71/72/343687172.db2.gz CJAWZBDZCFSXMU-UHFFFAOYSA-N 0 0 136.141 1.414 50 0 in-vitro ADAARN Cc1cnn(C)c1Br 95774220 343687591 /nfs/dbraw/zinc/68/75/91/343687591.db2.gz UKCYRDDMLBDMPK-UHFFFAOYSA-N 0 0 175.029 1.491 50 0 in-vitro ADAARN Cc1ncc(O)cc1Cl 95761979 343687723 /nfs/dbraw/zinc/68/77/23/343687723.db2.gz UOTFASKFEUWXOQ-UHFFFAOYSA-N 0 0 143.573 1.749 50 0 in-vitro ADAARN Cc1c(C=O)ccnc1F 95762024 343687752 /nfs/dbraw/zinc/68/77/52/343687752.db2.gz OPCUIDODUIBFLR-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 in-vitro ADAARN Cc1c(F)ccnc1N 95761873 343687759 /nfs/dbraw/zinc/68/77/59/343687759.db2.gz UNIROZFYYIVBME-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 ADAARN CCn1cc(Br)nn1 95774088 343687775 /nfs/dbraw/zinc/68/77/75/343687775.db2.gz FIRHFRKPPWAXGZ-UHFFFAOYSA-N 0 0 176.017 1.061 50 0 ADAARN Cc1nncn1-c1ccccc1N 95829627 343688190 /nfs/dbraw/zinc/68/81/90/343688190.db2.gz XFYZFDKVCCDORC-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 in-vitro ADAARN CN(C)C(=S)Oc1cccnc1 95829681 343688222 /nfs/dbraw/zinc/68/82/22/343688222.db2.gz KUQSTFCCXKNUBQ-UHFFFAOYSA-N 0 0 182.248 1.307 50 0 in-vitro ADAARN CC1(c2ccccc2)COC1 95829989 343688241 /nfs/dbraw/zinc/68/82/41/343688241.db2.gz DLXCHXOGRKYJMY-UHFFFAOYSA-N 0 0 148.205 1.975 50 0 ADAARN CCc1nc(Cl)ncc1F 95829978 343688275 /nfs/dbraw/zinc/68/82/75/343688275.db2.gz ZMICJGGJZGEWMC-UHFFFAOYSA-N 0 0 160.579 1.832 50 0 ADAARN Cc1cnc(C(N)=O)cc1Cl 95829562 343688294 /nfs/dbraw/zinc/68/82/94/343688294.db2.gz QQOVXGSQOFXDRG-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 ADAARN Cc1cc(C(C)C)[nH]c(=O)n1 95829579 343688305 /nfs/dbraw/zinc/68/83/05/343688305.db2.gz FRDMRHORLFOAEC-UHFFFAOYSA-N 0 0 152.197 1.202 50 0 in-vitro ADAARN Cc1cccc(F)c1C(N)=O 95831106 343688519 /nfs/dbraw/zinc/68/85/19/343688519.db2.gz OUXVHAKOKPMVCJ-UHFFFAOYSA-N 0 0 153.156 1.233 50 0 in-vitro ADAARN C[C@]1(c2ccccc2F)CNC1=O 95882099 343688699 /nfs/dbraw/zinc/68/86/99/343688699.db2.gz NZCOHOMICLZADN-SNVBAGLBSA-N 0 0 179.194 1.213 50 0 in-vitro ADAARN Cc1cc(C(N)=O)cnc1Cl 95836490 343688703 /nfs/dbraw/zinc/68/87/03/343688703.db2.gz IQVCWLISHSRAML-UHFFFAOYSA-N 0 0 170.599 1.142 50 0 ADAARN C[C@@]1(c2ccccc2F)CNC1=O 95882100 343688824 /nfs/dbraw/zinc/68/88/24/343688824.db2.gz NZCOHOMICLZADN-JTQLQIEISA-N 0 0 179.194 1.213 50 0 in-vitro ADAARN CC(C)[C@H](Cc1ccccc1)NN 95884043 343689144 /nfs/dbraw/zinc/68/91/44/343689144.db2.gz WYPFHZDHFHUREL-NSHDSACASA-N 0 0 178.279 1.717 50 0 in-vitro ADAARN CC(C)[C@@H](Cc1ccccc1)NN 95884042 343689148 /nfs/dbraw/zinc/68/91/48/343689148.db2.gz WYPFHZDHFHUREL-LLVKDONJSA-N 0 0 178.279 1.717 50 0 in-vitro ADAARN CC(C)c1cccc(=O)c(O)c1 95911093 343689157 /nfs/dbraw/zinc/68/91/57/343689157.db2.gz FUWUEFKEXZQKKA-UHFFFAOYSA-N 0 0 164.204 1.876 50 0 endogenous,in-man ADAARN Cc1cncc(CCCO)c1 95883375 343689159 /nfs/dbraw/zinc/68/91/59/343689159.db2.gz LSUOFMPSUJJLCK-UHFFFAOYSA-N 0 0 151.209 1.315 50 0 in-vitro ADAARN CCCC[NH2+]C(C)(C)[P@@H](=O)[O-] 95913251 343689237 /nfs/dbraw/zinc/68/92/37/343689237.db2.gz WCXWARPXYQCRPP-UHFFFAOYSA-N 0 0 179.200 1.579 50 0 in-man ADAARN Cc1cncn1C(C)(C)C 95883776 343689276 /nfs/dbraw/zinc/68/92/76/343689276.db2.gz DJLWZABXSFEEHD-UHFFFAOYSA-N 0 0 138.214 1.947 50 0 in-vitro ADAARN Cc1cccc(F)c1NN 95883578 343689284 /nfs/dbraw/zinc/68/92/84/343689284.db2.gz DEEVQTPWHQVCEJ-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 ADAARN C[S@](=O)CCc1ccccn1 95918167 343689540 /nfs/dbraw/zinc/68/95/40/343689540.db2.gz FSDLCXBZJAANKQ-LLVKDONJSA-N 0 0 169.249 1.003 50 0 ADAARN C[C@@]1(CO)C[C@@]1(F)Cl 95917639 343689607 /nfs/dbraw/zinc/68/96/07/343689607.db2.gz BBPYRAIMVSRRHS-WHFBIAKZSA-N 0 0 138.569 1.293 50 0 ADAARN Cc1cc2c(=O)cc[nH]c2[nH]1 95920076 343690059 /nfs/dbraw/zinc/69/00/59/343690059.db2.gz QOIMTMSVWJUVPZ-UHFFFAOYSA-N 0 0 148.165 1.165 50 0 ADAARN Cc1nc(N)c(Cl)nc1Cl 95929621 343690605 /nfs/dbraw/zinc/69/06/05/343690605.db2.gz XZTQQNIRABOPAN-UHFFFAOYSA-N 0 0 178.022 1.674 50 0 ADAARN Cc1ccc2c(c1)CCN2C(N)=S 95929480 343690741 /nfs/dbraw/zinc/69/07/41/343690741.db2.gz VDKPYUYJBKFQDL-UHFFFAOYSA-N 0 0 192.287 1.601 50 0 ADAARN Cc1cc(Cl)nc(CO)c1 95930620 343690787 /nfs/dbraw/zinc/69/07/87/343690787.db2.gz UZMNJKLXXGTIKS-UHFFFAOYSA-N 0 0 157.600 1.536 50 0 in-vitro ADAARN CC1(c2ccccc2O)COC1 95933623 343691160 /nfs/dbraw/zinc/69/11/60/343691160.db2.gz PSTJEWHGTJEIOP-UHFFFAOYSA-N 0 0 164.204 1.680 50 0 ADAARN Cc1cccc2c1[C@@H](O)CC2 96024122 343692176 /nfs/dbraw/zinc/69/21/76/343692176.db2.gz ULLMCWIDKZMYBU-VIFPVBQESA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN Cc1cccc(-n2[nH]c(C)cc2=O)c1 95952939 343692187 /nfs/dbraw/zinc/69/21/87/343692187.db2.gz QOPQOFUQARNUMN-UHFFFAOYSA-N 0 0 188.230 1.782 50 0 ADAARN C[C@]1(c2ccccc2)CCNC1=O 95973617 343692238 /nfs/dbraw/zinc/69/22/38/343692238.db2.gz XRQJWKFRIKOBPH-LLVKDONJSA-N 0 0 175.231 1.464 50 0 in-vitro ADAARN Cc1ccccc1N(C)N(C)C 96026700 343692284 /nfs/dbraw/zinc/69/22/84/343692284.db2.gz BAAKFQAFZHGIOI-UHFFFAOYSA-N 0 0 164.252 1.908 50 0 ADAARN Cc1cccc2c1[C@H](O)CC2 96024121 343692306 /nfs/dbraw/zinc/69/23/06/343692306.db2.gz ULLMCWIDKZMYBU-SECBINFHSA-N 0 0 148.205 1.975 50 0 in-vitro ADAARN Cn1cc2[nH]c3ccccc3cc-2c1=O 96026289 343692311 /nfs/dbraw/zinc/69/23/11/343692311.db2.gz GJUGFXYACPNJBN-UHFFFAOYSA-N 0 0 198.225 1.820 50 0 ADAARN C[C@H](NC(=O)Nc1ncco1)C1CC1 95942350 343692318 /nfs/dbraw/zinc/69/23/18/343692318.db2.gz BPTRNXPIZXQMLM-LURJTMIESA-N 0 0 195.222 1.595 50 0 ADAARN C[C@@]1(c2ccccc2)CCNC1=O 95973618 343692325 /nfs/dbraw/zinc/69/23/25/343692325.db2.gz XRQJWKFRIKOBPH-NSHDSACASA-N 0 0 175.231 1.464 50 0 in-vitro ADAARN Cc1nc(NC(N)=S)nc(C)c1C 95952711 343692352 /nfs/dbraw/zinc/69/23/52/343692352.db2.gz LODBGIQYHAHDOL-UHFFFAOYSA-N 0 0 196.279 1.057 50 0 ADAARN CCCC(=O)Nc1ccnc(C)n1 95960232 343692408 /nfs/dbraw/zinc/69/24/08/343692408.db2.gz DCAMLVZCBIFUOY-UHFFFAOYSA-N 0 0 179.223 1.524 50 0 ADAARN CCc1nnc(Cl)nc1CC 95942494 343692432 /nfs/dbraw/zinc/69/24/32/343692432.db2.gz BYGIVDGDVOWZHP-UHFFFAOYSA-N 0 0 171.631 1.650 50 0 in-vitro ADAARN Nc1cccc2c1CC[C@@H](O)C2 96026953 343692650 /nfs/dbraw/zinc/69/26/50/343692650.db2.gz SFVXYZUYGCHSCQ-MRVPVSSYSA-N 0 0 163.220 1.118 50 0 ADAARN Nc1cccc2c1CC[C@H](O)C2 96026952 343692665 /nfs/dbraw/zinc/69/26/65/343692665.db2.gz SFVXYZUYGCHSCQ-QMMMGPOBSA-N 0 0 163.220 1.118 50 0 ADAARN C[C@H]1C[C@@H](c2ccccc2N)C(=O)N1 96027020 343692694 /nfs/dbraw/zinc/69/26/94/343692694.db2.gz KRWZJDIYEBOJSW-CBAPKCEASA-N 0 0 190.246 1.261 50 0 ADAARN O=Cc1ccnn1C(F)F 96029576 343692705 /nfs/dbraw/zinc/69/27/05/343692705.db2.gz JMVUVOABXBBLQJ-UHFFFAOYSA-N 0 0 146.096 1.091 50 0 ADAARN C[C@@H]1C[C@H](c2ccccc2N)C(=O)N1 96027017 343692738 /nfs/dbraw/zinc/69/27/38/343692738.db2.gz KRWZJDIYEBOJSW-VXNVDRBHSA-N 0 0 190.246 1.261 50 0 ADAARN CC1(C)C(=O)Nc2cccnc21 96028836 343692835 /nfs/dbraw/zinc/69/28/35/343692835.db2.gz FCHBZUWVGUGJNH-UHFFFAOYSA-N 0 0 162.192 1.311 50 0 in-vitro ADAARN CC(C)([NH3+])Cc1cccc(C(=O)[O-])c1 96027726 343692863 /nfs/dbraw/zinc/69/28/63/343692863.db2.gz VWQKCPGGMJSPCT-UHFFFAOYSA-N 0 0 193.246 1.665 50 0 ADAARN CSc1ccccc1CN(C)N 96027580 343692871 /nfs/dbraw/zinc/69/28/71/343692871.db2.gz NCDWBGVUXCJAJX-UHFFFAOYSA-N 0 0 182.292 1.714 50 0 ADAARN Cc1cccc2c1NC(=O)C21CC1 96028802 343692875 /nfs/dbraw/zinc/69/28/75/343692875.db2.gz FZIJBCGJMHBFJE-UHFFFAOYSA-N 0 0 173.215 1.979 50 0 ADAARN Cc1cccc2c1C1(CC1)C(=O)N2 96028808 343692887 /nfs/dbraw/zinc/69/28/87/343692887.db2.gz HORPBURESFLAQZ-UHFFFAOYSA-N 0 0 173.215 1.979 50 0 ADAARN C[C@@H]1C[C@@H](c2ccccc2N)C(=O)N1 96027019 343692927 /nfs/dbraw/zinc/69/29/27/343692927.db2.gz KRWZJDIYEBOJSW-APPZFPTMSA-N 0 0 190.246 1.261 50 0 ADAARN CC1(C)CNc2ncccc21 96028835 343692935 /nfs/dbraw/zinc/69/29/35/343692935.db2.gz RKOPPQLAXXNYAH-UHFFFAOYSA-N 0 0 148.209 1.785 50 0 ADAARN CC(C)c1nc(Cl)nn1C 96032087 343693282 /nfs/dbraw/zinc/69/32/82/343693282.db2.gz QVQDWEVPPDYXDA-UHFFFAOYSA-N 0 0 159.620 1.592 50 0 in-vitro ADAARN CC[C@@H](CCCO)C1OCCO1 96032039 343693317 /nfs/dbraw/zinc/69/33/17/343693317.db2.gz NLEPUGDEGJMKJY-QMMMGPOBSA-N 0 0 174.240 1.158 50 0 in-vitro ADAARN CC[C@H](CCCO)C1OCCO1 96032040 343693430 /nfs/dbraw/zinc/69/34/30/343693430.db2.gz NLEPUGDEGJMKJY-MRVPVSSYSA-N 0 0 174.240 1.158 50 0 in-vitro ADAARN CC(C)c1nc(Cl)n(C)n1 96032209 343693515 /nfs/dbraw/zinc/69/35/15/343693515.db2.gz RVLWHBNTPBBHEL-UHFFFAOYSA-N 0 0 159.620 1.592 50 0 ADAARN Cc1cc(N)c2cnn(C)c2c1 96034442 343694219 /nfs/dbraw/zinc/69/42/19/343694219.db2.gz ZSRSIRRQJQQWIB-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 in-vitro ADAARN Cc1nc2ccccc2n1C 96055649 343694338 /nfs/dbraw/zinc/69/43/38/343694338.db2.gz PJQIBTFOXWGAEN-UHFFFAOYSA-N 0 0 146.193 1.882 50 0 in-vitro ADAARN Cc1cc(C)c2c(c1)NC(=O)[C@H]2N 96068502 343694360 /nfs/dbraw/zinc/69/43/60/343694360.db2.gz RNMGHNNYUXCJOW-VIFPVBQESA-N 0 0 176.219 1.255 50 0 in-vitro ADAARN CN1C(=O)Cc2ccccc21 96061905 343694493 /nfs/dbraw/zinc/69/44/93/343694493.db2.gz RSQUAQMIGSMNNE-UHFFFAOYSA-N 0 0 147.177 1.206 50 0 ADAARN CN1C(=O)[C@@H](CCO)c2ccccc21 96068529 343694531 /nfs/dbraw/zinc/69/45/31/343694531.db2.gz FOXNLRAZZFUVLD-VIFPVBQESA-N 0 0 191.230 1.129 50 0 ADAARN CC1=CC(=O)N2C=C(C)S[C@@H]2N1 96191629 343694754 /nfs/dbraw/zinc/69/47/54/343694754.db2.gz UEEPYJWUWOZUKR-MRVPVSSYSA-N 0 0 182.248 1.214 50 0 ADAARN Nc1ncsc1C1CC1 96134289 343694884 /nfs/dbraw/zinc/69/48/84/343694884.db2.gz ZTGXBQPITZXRPP-UHFFFAOYSA-N 0 0 140.211 1.603 50 0 ADAARN CC1=CC(=O)N2C=C(C)S[C@H]2N1 96191630 343694962 /nfs/dbraw/zinc/69/49/62/343694962.db2.gz UEEPYJWUWOZUKR-QMMMGPOBSA-N 0 0 182.248 1.214 50 0 ADAARN Cc1ccc2cc(=O)[nH]cc2c1 96300672 343695287 /nfs/dbraw/zinc/69/52/87/343695287.db2.gz BJPGLZPADUQUHB-UHFFFAOYSA-N 0 0 159.188 1.837 50 0 in-vitro ADAARN CC/C=C(\C)C(=O)Nc1cnn(C)c1 96298749 343695290 /nfs/dbraw/zinc/69/52/90/343695290.db2.gz KIFPWNDRFIOIBV-VMPITWQZSA-N 0 0 193.250 1.715 50 0 ADAARN Cc1nn(C)c2sccc12 96308125 343695322 /nfs/dbraw/zinc/69/53/22/343695322.db2.gz UJZNUYYGAXKIIJ-UHFFFAOYSA-N 0 0 152.222 1.943 50 0 ADAARN Cc1nc2ccc(Cl)nc2n1C 96311446 343695344 /nfs/dbraw/zinc/69/53/44/343695344.db2.gz LHLXAAYSDMUGEJ-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 in-vitro ADAARN O=Cc1c[nH]c(-c2ccccn2)c1 96304415 343695356 /nfs/dbraw/zinc/69/53/56/343695356.db2.gz MAEDNWRCZDCTDT-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN Cc1cc(N)cnc1C(F)(F)F 96300517 343695363 /nfs/dbraw/zinc/69/53/63/343695363.db2.gz KWPHRJYDEHAJEI-UHFFFAOYSA-N 0 0 176.141 1.991 50 0 in-vitro ADAARN CCn1c(C(N)=O)cc2ccccc21 96294574 343695380 /nfs/dbraw/zinc/69/53/80/343695380.db2.gz XSEBBJQFLBBBQH-UHFFFAOYSA-N 0 0 188.230 1.760 50 0 ADAARN CC/C=C(\C)C(=O)NC[C@H]1CCCO1 96305451 343695390 /nfs/dbraw/zinc/69/53/90/343695390.db2.gz RRPCBFMQMVPNCS-NAZIUFLLSA-N 0 0 197.278 1.638 50 0 ADAARN C[C@H]1CNc2ccccc2[S@@]1=O 96300680 343695515 /nfs/dbraw/zinc/69/55/15/343695515.db2.gz ZPGQIOYXLFWFQV-MADCSZMMSA-N 0 0 181.260 1.608 50 0 in-vitro ADAARN Cc1nc(Cl)c2ncccc2n1 96311279 343695583 /nfs/dbraw/zinc/69/55/83/343695583.db2.gz ODXNTVOPYNTGSF-UHFFFAOYSA-N 0 0 179.610 1.987 50 0 ADAARN CC/C=C(\C)C(=O)NC[C@@H]1CCCO1 96305450 343695587 /nfs/dbraw/zinc/69/55/87/343695587.db2.gz RRPCBFMQMVPNCS-CYNRKNSPSA-N 0 0 197.278 1.638 50 0 ADAARN Cc1cnc(C(C)C)[nH]c1=O 96311368 343695596 /nfs/dbraw/zinc/69/55/96/343695596.db2.gz KDBPDXDVYNUINP-UHFFFAOYSA-N 0 0 152.197 1.202 50 0 ADAARN CC1(c2ccc(N)cc2)COC1 96308752 343695691 /nfs/dbraw/zinc/69/56/91/343695691.db2.gz VLCQTNSZCIBOTL-UHFFFAOYSA-N 0 0 163.220 1.557 50 0 in-vitro ADAARN C[C@H]1CNc2ccccc2[S@]1=O 96300682 343695696 /nfs/dbraw/zinc/69/56/96/343695696.db2.gz ZPGQIOYXLFWFQV-JVXZTZIISA-N 0 0 181.260 1.608 50 0 in-vitro ADAARN Cc1nc2[nH]nc(N)c2c(C)c1Cl 96316544 343695882 /nfs/dbraw/zinc/69/58/82/343695882.db2.gz UDXZXUHBQUULLQ-UHFFFAOYSA-N 0 0 196.641 1.810 50 0 in-vitro ADAARN Nc1cc(F)cc2cc[nH]c12 96321004 343696281 /nfs/dbraw/zinc/69/62/81/343696281.db2.gz FGNBQVXDZXGKBI-UHFFFAOYSA-N 0 0 150.156 1.889 50 0 ADAARN Cc1nnc(C2CC2)o1 96345815 343696734 /nfs/dbraw/zinc/69/67/34/343696734.db2.gz ICKNOXRPEGEVKR-UHFFFAOYSA-N 0 0 124.143 1.255 50 0 ADAARN Cc1cc(=O)[nH]cc1C(F)(F)F 96509856 343697255 /nfs/dbraw/zinc/69/72/55/343697255.db2.gz DCSVZPOZIHFVQV-UHFFFAOYSA-N 0 0 177.125 1.702 50 0 ADAARN Cc1nc(C(F)F)cc(=O)[nH]1 96529437 343699448 /nfs/dbraw/zinc/69/94/48/343699448.db2.gz XCSXNMDGSUKSGR-UHFFFAOYSA-N 0 0 160.123 1.016 50 0 ADAARN CCOC(=O)c1c(CC)noc1CC 96675812 343700195 /nfs/dbraw/zinc/70/01/95/343700195.db2.gz ZWRKSPVNWGCXSI-UHFFFAOYSA-N 0 0 197.234 1.976 50 0 ADAARN COC(=O)c1ncnc(Cl)c1C 96675815 343700259 /nfs/dbraw/zinc/70/02/59/343700259.db2.gz KSHBTDFPNDHZJL-UHFFFAOYSA-N 0 0 186.598 1.225 50 0 ADAARN CCn1cc(/C(C)=C/C(=O)OC)cn1 97054294 343701797 /nfs/dbraw/zinc/70/17/97/343701797.db2.gz CANIVZWVMJIYES-VMPITWQZSA-N 0 0 194.234 1.479 50 0 in-vitro ADAARN Cc1cc(F)c(O)cc1N 97447209 343701964 /nfs/dbraw/zinc/70/19/64/343701964.db2.gz RGIMYHDKIDWJQA-UHFFFAOYSA-N 0 0 141.145 1.422 50 0 ADAARN CCc1cccc(OC)c1CO 97054047 343702173 /nfs/dbraw/zinc/70/21/73/343702173.db2.gz AYRGAECJUPWBHH-UHFFFAOYSA-N 0 0 166.220 1.750 50 0 in-vitro ADAARN Cc1ccc2oc(N)nc2c1N 97757429 343703567 /nfs/dbraw/zinc/70/35/67/343703567.db2.gz XDJNQMIGRQOEHG-UHFFFAOYSA-N 0 0 163.180 1.301 50 0 ADAARN CC1(NC(=O)OC(C)(C)C)CC(=O)C1 97758880 343703680 /nfs/dbraw/zinc/70/36/80/343703680.db2.gz DPLRVTIHVYBKPN-UHFFFAOYSA-N 0 0 199.250 1.633 50 0 in-vitro ADAARN Cc1cc2oc(N)nc2cc1F 97757449 343703743 /nfs/dbraw/zinc/70/37/43/343703743.db2.gz SIGDKOBAFDCFDX-UHFFFAOYSA-N 0 0 166.155 1.858 50 0 ADAARN N[C@@H]([C@@H]1CCCO1)C(F)(F)F 97989791 343704054 /nfs/dbraw/zinc/70/40/54/343704054.db2.gz YHDUNAWVOZKFKD-WHFBIAKZSA-N 0 0 169.146 1.055 50 0 ADAARN N[C@@H]([C@H]1CCCO1)C(F)(F)F 97989790 343704146 /nfs/dbraw/zinc/70/41/46/343704146.db2.gz YHDUNAWVOZKFKD-UHNVWZDZSA-N 0 0 169.146 1.055 50 0 ADAARN N[C@H]([C@H]1CCCO1)C(F)(F)F 97989792 343704264 /nfs/dbraw/zinc/70/42/64/343704264.db2.gz YHDUNAWVOZKFKD-RFZPGFLSSA-N 0 0 169.146 1.055 50 0 ADAARN N[C@H]([C@@H]1CCCO1)C(F)(F)F 97989793 343704382 /nfs/dbraw/zinc/70/43/82/343704382.db2.gz YHDUNAWVOZKFKD-CRCLSJGQSA-N 0 0 169.146 1.055 50 0 ADAARN CC/C=C(\C)C(=O)N1CCN(C)CC1 98054601 343704687 /nfs/dbraw/zinc/70/46/87/343704687.db2.gz RRNKPIPJMXBHPA-BJMVGYQFSA-N 0 0 196.294 1.117 50 0 ADAARN CC/C=C(\C)C(=O)N1CCO[C@@H](C)C1 98054603 343704714 /nfs/dbraw/zinc/70/47/14/343704714.db2.gz BIMNARPNRHOPHE-CYNRKNSPSA-N 0 0 197.278 1.590 50 0 ADAARN CC/C=C(\C)C(=O)N1CCO[C@H](C)C1 98054602 343704720 /nfs/dbraw/zinc/70/47/20/343704720.db2.gz BIMNARPNRHOPHE-NAZIUFLLSA-N 0 0 197.278 1.590 50 0 ADAARN N#Cc1nc(C2=CCC=C2)[nH]c1C#N 98074343 343705040 /nfs/dbraw/zinc/70/50/40/343705040.db2.gz ICEKQMAQLAMOAU-UHFFFAOYSA-N 0 0 182.186 1.496 50 0 ADAARN CCc1ccc(N2CCNC2=O)cc1 98096625 343705459 /nfs/dbraw/zinc/70/54/59/343705459.db2.gz DRRJKQPIVGSRKF-UHFFFAOYSA-N 0 0 190.246 1.779 50 0 in-vitro ADAARN Cc1cc(=O)c2cc(O)cc(O)c2[nH]1 98095726 343705653 /nfs/dbraw/zinc/70/56/53/343705653.db2.gz ZWTUZZZIZFNMSN-UHFFFAOYSA-N 0 0 191.186 1.660 50 0 in-vitro ADAARN Cc1cc(=O)c(Br)c[nH]1 98179605 343705935 /nfs/dbraw/zinc/70/59/35/343705935.db2.gz QWQXWJDCQRQDPD-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 in-vitro ADAARN CCc1nc(C(=O)OC)co1 98181570 343706413 /nfs/dbraw/zinc/70/64/13/343706413.db2.gz JMYZKNLBFZMEMO-UHFFFAOYSA-N 0 0 155.153 1.024 50 0 in-vitro ADAARN CN1CCc2cc(O)ccc21 98209921 343707239 /nfs/dbraw/zinc/70/72/39/343707239.db2.gz LVCFSMCRQIAWTB-UHFFFAOYSA-N 0 0 149.193 1.385 50 0 in-vitro ADAARN O=Cc1noc2cc(F)ccc12 98193183 343706956 /nfs/dbraw/zinc/70/69/56/343706956.db2.gz HJOFCFRLWHOZIZ-UHFFFAOYSA-N 0 0 165.123 1.779 50 0 ADAARN C[C@H]1CCC(=O)[C@H](n2cncn2)C1 98210127 343707447 /nfs/dbraw/zinc/70/74/47/343707447.db2.gz CWOHYQXTCDPAMI-JGVFFNPUSA-N 0 0 179.223 1.208 50 0 in-vitro ADAARN Cc1ccc(C2(C(N)=O)CC2)cc1 98213559 343707523 /nfs/dbraw/zinc/70/75/23/343707523.db2.gz OSNWXLKGGJLMQS-UHFFFAOYSA-N 0 0 175.231 1.512 50 0 ADAARN C[C@H]1CCC(=O)[C@@H](n2cncn2)C1 98210129 343707527 /nfs/dbraw/zinc/70/75/27/343707527.db2.gz CWOHYQXTCDPAMI-YUMQZZPRSA-N 0 0 179.223 1.208 50 0 in-vitro ADAARN CC(C)c1cnn2cc(N)cnc12 98213911 343707598 /nfs/dbraw/zinc/70/75/98/343707598.db2.gz VQDQXBOQARZGER-UHFFFAOYSA-N 0 0 176.223 1.435 50 0 ADAARN CN(C)N=c1[nH]ccs1 98210201 343707607 /nfs/dbraw/zinc/70/76/07/343707607.db2.gz XPTVHYAGTMRPQI-UHFFFAOYSA-N 0 0 143.215 1.032 50 0 ADAARN Cc1cnn(-c2ccccn2)c1N 98214194 343707630 /nfs/dbraw/zinc/70/76/30/343707630.db2.gz MGVXNQSOOCPINN-UHFFFAOYSA-N 0 0 174.207 1.158 50 0 ADAARN Cc1ccc([S@](=O)NC2CC2)cc1 98213537 343707656 /nfs/dbraw/zinc/70/76/56/343707656.db2.gz HVVAGCYOVBTYNK-CYBMUJFWSA-N 0 0 195.287 1.770 50 0 ADAARN CC(C)n1ccc(N)cc1=O 98213999 343707745 /nfs/dbraw/zinc/70/77/45/343707745.db2.gz MYYVPDVHZISJTC-UHFFFAOYSA-N 0 0 152.197 1.011 50 0 ADAARN CC1(C)CC(O)CC(C)(C)N1O 100004133 343707903 /nfs/dbraw/zinc/70/79/03/343707903.db2.gz UZFMOKQJFYMBGY-UHFFFAOYSA-N 0 0 172.248 1.346 50 0 investigational ADAARN CC1(C)CC(=O)CC(C)(C)N1O 100004135 343707946 /nfs/dbraw/zinc/70/79/46/343707946.db2.gz WSGDRFHJFJRSFY-UHFFFAOYSA-N 0 0 170.232 1.554 50 0 in-vitro ADAARN Cc1cc(=O)n(-c2ccccc2)[nH]1 100006441 343708331 /nfs/dbraw/zinc/70/83/31/343708331.db2.gz KZQYIMCESJLPQH-UHFFFAOYSA-N 0 0 174.203 1.474 50 0 endogenous,world ADAARN CC1(C)CCC(=O)CC1=O 100019159 343708973 /nfs/dbraw/zinc/70/89/73/343708973.db2.gz PLGPBTCNKJQJHQ-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 in-vitro ADAARN O=C1CC(=O)CC(c2ccco2)C1 100014404 343708845 /nfs/dbraw/zinc/70/88/45/343708845.db2.gz FYLTVHCMIYGVPZ-UHFFFAOYSA-N 0 0 178.187 1.685 50 0 biogenic,in-vitro ADAARN C[C@H]1CC[C@H](O)CC1 100023122 343708960 /nfs/dbraw/zinc/70/89/60/343708960.db2.gz MQWCXKGKQLNYQG-KNVOCYPGSA-N 0 0 114.188 1.557 50 0 ADAARN CC1CC(=O)C(C)C(=O)C1 100019410 343708988 /nfs/dbraw/zinc/70/89/88/343708988.db2.gz NUHBWVJGEGULBS-UHFFFAOYSA-N 0 0 140.182 1.191 50 0 ADAARN CCC1CC(=O)CC(=O)C1 100027107 343709260 /nfs/dbraw/zinc/70/92/60/343709260.db2.gz VPRYSOJVBSTQKE-UHFFFAOYSA-N 0 0 140.182 1.335 50 0 ADAARN Cc1[nH][nH]c(=O)c1Cc1ccccc1 100028501 343709266 /nfs/dbraw/zinc/70/92/66/343709266.db2.gz GHYQEUSBJOLBDF-JTQLQIEISA-N 0 0 188.230 1.351 50 0 ADAARN CN1C(=O)C[C@@H](c2ccccc2)C1=O 100030631 343709277 /nfs/dbraw/zinc/70/92/77/343709277.db2.gz WLWFNJKHKGIJNW-VIFPVBQESA-N 0 0 189.214 1.159 50 0 world ADAARN CCCC1CC(=O)CC(=O)C1 100029359 343709279 /nfs/dbraw/zinc/70/92/79/343709279.db2.gz RHELOIKNLIFWEO-UHFFFAOYSA-N 0 0 154.209 1.725 50 0 ADAARN Cc1[nH][nH]c(=O)c1Cc1ccccc1 100028500 343709285 /nfs/dbraw/zinc/70/92/85/343709285.db2.gz GHYQEUSBJOLBDF-SNVBAGLBSA-N 0 0 188.230 1.351 50 0 ADAARN C[S@](=N)(=O)c1ccccc1 100026415 343709299 /nfs/dbraw/zinc/70/92/99/343709299.db2.gz YFYIDTVGWCYSEO-JTQLQIEISA-N 0 0 155.222 1.722 50 0 in-vitro ADAARN Cc1cc(=O)n(-c2ccccc2)[nH]1 100026603 343709330 /nfs/dbraw/zinc/70/93/30/343709330.db2.gz PLVBQEFRONZLHO-UHFFFAOYSA-N 0 0 174.203 1.886 50 0 ADAARN Cc1ccc(-n2[nH]c(C)cc2=O)cc1 100025295 343709334 /nfs/dbraw/zinc/70/93/34/343709334.db2.gz YAVQZXBVUORYNQ-UHFFFAOYSA-N 0 0 188.230 1.782 50 0 ADAARN C[C@H]([NH2+]/C=C/c1ccccc1)C(=O)[O-] 100046936 343709807 /nfs/dbraw/zinc/70/98/07/343709807.db2.gz RCESYKVVJOWLEC-FLOXNTQESA-N 0 0 191.230 1.720 50 0 ADAARN CN1C=CC=C/C1=C/N=O 100061056 343710161 /nfs/dbraw/zinc/71/01/61/343710161.db2.gz JBKPUQTUERUYQE-SREVYHEPSA-N 0 0 136.154 1.610 50 0 fda ADAARN CC[C@H]1CC[C@@H](O)CC1 100072784 343710366 /nfs/dbraw/zinc/71/03/66/343710366.db2.gz RVTKUJWGFBADIN-ZKCHVHJHSA-N 0 0 128.215 1.948 50 0 ADAARN Cc1cc2[nH]c(=O)[nH]c2cc1Cl 100079130 343710637 /nfs/dbraw/zinc/71/06/37/343710637.db2.gz ZURRVGUCXLHILL-UHFFFAOYSA-N 0 0 182.610 1.818 50 0 ADAARN CCc1cccc2c1NC(=O)[C@H]2N 100094798 343710928 /nfs/dbraw/zinc/71/09/28/343710928.db2.gz MDJNXXSBKACNFQ-QMMMGPOBSA-N 0 0 176.219 1.201 50 0 ADAARN CCc1ccc2c(c1)[C@@H](N)C(=O)N2 100094726 343710948 /nfs/dbraw/zinc/71/09/48/343710948.db2.gz ZJZASJONSHRXQE-SECBINFHSA-N 0 0 176.219 1.201 50 0 in-vitro ADAARN C[C@H]1C(=O)Nc2ccc(O)cc21 100133855 343711398 /nfs/dbraw/zinc/71/13/98/343711398.db2.gz GGNFHUNUUCCBSV-RXMQYKEDSA-N 0 0 163.176 1.448 50 0 in-vitro ADAARN Cc1cc(O)c2c(c1)CCC2=O 100125839 343711556 /nfs/dbraw/zinc/71/15/56/343711556.db2.gz UXKFGUFWESXHMB-UHFFFAOYSA-N 0 0 162.188 1.830 50 0 ADAARN C[C@H]1SC(=CC(N)=S)NC1=O 100154231 343711769 /nfs/dbraw/zinc/71/17/69/343711769.db2.gz SRSILCYPKPPSLV-HDCBHSJVSA-N 0 0 188.277 1.206 50 0 ADAARN CCCN1C=CN(C)C1 100169178 343712126 /nfs/dbraw/zinc/71/21/26/343712126.db2.gz JFYZBXKLRPWSGV-UHFFFAOYSA-N 0 0 126.203 1.073 50 0 in-vitro ADAARN CCCCN1C=CN(C)C1 100168970 343712160 /nfs/dbraw/zinc/71/21/60/343712160.db2.gz KAIPKTYOBMEXRR-UHFFFAOYSA-N 0 0 140.230 1.463 50 0 ADAARN CCC(=O)c1c(NC)cc(C)oc1=O 100182452 343712398 /nfs/dbraw/zinc/71/23/98/343712398.db2.gz YBQAYRKFDSPUJN-UHFFFAOYSA-N 0 0 195.218 1.583 50 0 ADAARN Cc1cn[nH]c(=O)c1 100229923 343713236 /nfs/dbraw/zinc/71/32/36/343713236.db2.gz UTFJNHLFIUKNCF-UHFFFAOYSA-N 0 0 110.116 1.273 50 0 in-vitro ADAARN CN(C)/C=C1/CCN(C)C1=S 100255357 343714263 /nfs/dbraw/zinc/71/42/63/343714263.db2.gz HSOLJHLXTKBQDZ-SREVYHEPSA-N 0 0 170.281 1.095 50 0 ADAARN CN=[S@](C)(=O)c1ccccc1 100272128 343714499 /nfs/dbraw/zinc/71/44/99/343714499.db2.gz OQWUXWSLVBGOIX-LLVKDONJSA-N 0 0 169.249 1.773 50 0 ADAARN CCn1c(=O)cc(O)c2ccccc21 100287271 343714766 /nfs/dbraw/zinc/71/47/66/343714766.db2.gz BGDQBJBWFAWHHJ-UHFFFAOYSA-N 0 0 189.214 1.727 50 0 ADAARN CC(=O)CCC1C(=O)CCCC1=O 100285011 343714768 /nfs/dbraw/zinc/71/47/68/343714768.db2.gz UFOZKMHXRBLNJL-UHFFFAOYSA-N 0 0 182.219 1.294 50 0 biogenic ADAARN C[C@H]1CCC[N@@H+]([C@H](C)C(=O)[O-])C1 100366474 343715942 /nfs/dbraw/zinc/71/59/42/343715942.db2.gz OCZRLJCNPUUQIX-JGVFFNPUSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC1=C(N)c2ccccc2S1(=O)=O 100455515 343717082 /nfs/dbraw/zinc/71/70/82/343717082.db2.gz NPOTZCAVWDMPNM-UHFFFAOYSA-N 0 0 195.243 1.121 50 0 ADAARN CC1(C)CCNC1=S 104589025 343733439 /nfs/dbraw/zinc/73/34/39/343733439.db2.gz QWAVPKNPPQGTHT-UHFFFAOYSA-N 0 0 129.228 1.333 50 0 in-vitro ADAARN CC(C)c1ccc2c(c1)[C@@H](N)C(=O)N2 100480837 343717524 /nfs/dbraw/zinc/71/75/24/343717524.db2.gz VDZMKTOVXQCCOL-SNVBAGLBSA-N 0 0 190.246 1.762 50 0 in-vitro ADAARN CCc1ccc2c(c1)[C@@H](N)C(=O)N2C 100477944 343717526 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ADAARN CC(C)c1csc(N)c1C(N)=O 100625953 343718981 /nfs/dbraw/zinc/71/89/81/343718981.db2.gz IVZKOYYIHQREAP-UHFFFAOYSA-N 0 0 184.264 1.553 50 0 ADAARN NC(=S)C=C(N)c1ccccc1 100632683 343719190 /nfs/dbraw/zinc/71/91/90/343719190.db2.gz PBDPEETVZXFWHX-VURMDHGXSA-N 0 0 178.260 1.272 50 0 in-vitro ADAARN CC1=CSC2=NCCCN12 100725893 343720104 /nfs/dbraw/zinc/72/01/04/343720104.db2.gz CSLUAIAPONZAKA-UHFFFAOYSA-N 0 0 154.238 1.656 50 0 ADAARN CC1C(=O)[C@H](C)C[C@@H](C)C1=O 100810818 343720523 /nfs/dbraw/zinc/72/05/23/343720523.db2.gz FYGKCPHQIIGXCP-PHDIDXHHSA-N 0 0 154.209 1.437 50 0 ADAARN CC1=NN(C)C(=O)[C@@H]1c1ccccc1 100819628 343720528 /nfs/dbraw/zinc/72/05/28/343720528.db2.gz WDCBCJPRNOKEIL-JTQLQIEISA-N 0 0 188.230 1.618 50 0 ADAARN CC(C)n1c(=O)cc(O)[nH]c1=S 100783712 343720677 /nfs/dbraw/zinc/72/06/77/343720677.db2.gz PHXGVGRUNPMLSC-UHFFFAOYSA-N 0 0 186.236 1.192 50 0 ADAARN CCCC(O)=CC(=O)C(F)(F)F 100916414 343721078 /nfs/dbraw/zinc/72/10/78/343721078.db2.gz RIRLREGFJRLHHC-UHFFFAOYSA-N 0 0 182.141 1.877 50 0 ADAARN CCC[C@H](O)[C@H](C)[C@H](C)O 100934910 343721140 /nfs/dbraw/zinc/72/11/40/343721140.db2.gz ZMWAURRHTDCQCX-CSMHCCOUSA-N 0 0 146.230 1.164 50 0 ADAARN CC1=CCCC(=O)C1 100938762 343721192 /nfs/dbraw/zinc/72/11/92/343721192.db2.gz MHBNXZDNKOXHCX-UHFFFAOYSA-N 0 0 110.156 1.686 50 0 ADAARN C[C@H]1CCCC[N@H+]1[C@H](C)C(=O)[O-] 101001412 343721576 /nfs/dbraw/zinc/72/15/76/343721576.db2.gz XTWLLIPDGZRPDD-JGVFFNPUSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CC[C@H]1C(=O)NN=C1c1ccccc1 101041291 343722125 /nfs/dbraw/zinc/72/21/25/343722125.db2.gz RGSHEIWREAOYDZ-SECBINFHSA-N 0 0 188.230 1.547 50 0 ADAARN CC[C@@H]1C(=O)NN=C1c1ccccc1 101041289 343722138 /nfs/dbraw/zinc/72/21/38/343722138.db2.gz RGSHEIWREAOYDZ-VIFPVBQESA-N 0 0 188.230 1.547 50 0 ADAARN C[C@H]([NH3+])C[C@@H](C)C[C@H](C)C(=O)[O-] 101042210 343722157 /nfs/dbraw/zinc/72/21/57/343722157.db2.gz AJQBGZWGIBGLFK-FXQIFTODSA-N 0 0 173.256 1.471 50 0 ADAARN C[C@H]([NH3+])C[C@H](C)C[C@H](C)C(=O)[O-] 101042205 343722161 /nfs/dbraw/zinc/72/21/61/343722161.db2.gz AJQBGZWGIBGLFK-CSMHCCOUSA-N 0 0 173.256 1.471 50 0 ADAARN C[C@@H]1C[C@H](C)NC(=O)[C@H](C)C1 101042192 343722164 /nfs/dbraw/zinc/72/21/64/343722164.db2.gz OBQXZLRIIFQCFX-RNJXMRFFSA-N 0 0 155.241 1.557 50 0 ADAARN CC1(C)CCC(=O)[C@H]2O[C@@H]2C1 101049224 343722357 /nfs/dbraw/zinc/72/23/57/343722357.db2.gz TXDAMPAYAKRLEZ-HTQZYQBOSA-N 0 0 154.209 1.533 50 0 ADAARN C[C@H]1C[C@H](C)C(=O)CC1=O 101142458 343722773 /nfs/dbraw/zinc/72/27/73/343722773.db2.gz WNYCEAPIXKWMNC-WDSKDSINSA-N 0 0 140.182 1.191 50 0 ADAARN C[C@H]1/C=C\C=C/[C@H]2NC(=O)[C@H]2/C=C\1 101137862 343722829 /nfs/dbraw/zinc/72/28/29/343722829.db2.gz GTYHSXXHJCAIMA-SVGCCBLWSA-N 0 0 175.231 1.419 50 0 ADAARN O[C@H]1C[C@@H]2C[C@@H]2C[C@H]2C[C@H]12 101139042 343722833 /nfs/dbraw/zinc/72/28/33/343722833.db2.gz AWJFVRNBKGISEO-QVWMKHDWSA-N 0 0 138.210 1.413 50 0 ADAARN C[C@@H]1CC=C2[C@H](C1)OC(=O)[C@@H]2C 101234176 343723109 /nfs/dbraw/zinc/72/31/09/343723109.db2.gz NOSVNHVKMHWUAI-BHNWBGBOSA-N 0 0 166.220 1.904 50 0 ADAARN OC[C@@H]1C[C@H]2[C@H]3C[C@@H](CO)[C@H](C3)[C@@H]2C1 101192709 343723227 /nfs/dbraw/zinc/72/32/27/343723227.db2.gz ZFZDWMXUMXACHS-CNOCOONNSA-N 0 0 196.290 1.269 50 0 ADAARN CC(C)(C)[C@@H]1C[C@H](O)CC[C@H]1O 101366620 343723548 /nfs/dbraw/zinc/72/35/48/343723548.db2.gz NXDRNDWUEXQXFV-IWSPIJDZSA-N 0 0 172.268 1.554 50 0 ADAARN C[C@H]1C(=O)NN=C1c1ccccc1 101370083 343723569 /nfs/dbraw/zinc/72/35/69/343723569.db2.gz LGTHDEQOOGHEIX-SSDOTTSWSA-N 0 0 174.203 1.157 50 0 ADAARN C[C@H]1CCC[N@@H+]([C@H](C)CC(=O)[O-])C1 101309805 343723585 /nfs/dbraw/zinc/72/35/85/343723585.db2.gz MLOBZWDEVQJGKJ-DTWKUNHWSA-N 0 0 185.267 1.582 50 0 ADAARN CC(C)(C)[C@@H]1C[C@@H](O)CC[C@H]1O 101366624 343723592 /nfs/dbraw/zinc/72/35/92/343723592.db2.gz NXDRNDWUEXQXFV-DJLDLDEBSA-N 0 0 172.268 1.554 50 0 ADAARN C[C@H]1CCC[N@@H+](C[C@H](C)C(=O)[O-])C1 101308370 343723601 /nfs/dbraw/zinc/72/36/01/343723601.db2.gz JGMDXBMPZJSQPU-IUCAKERBSA-N 0 0 185.267 1.439 50 0 ADAARN C[C@H]1CCCC[N@H+]1[C@H](C)CC(=O)[O-] 101312186 343723614 /nfs/dbraw/zinc/72/36/14/343723614.db2.gz LICCVDJZFCJLHJ-DTWKUNHWSA-N 0 0 185.267 1.724 50 0 ADAARN CC(C)[C@@H]1CC[C@@H](C)C[C@]1([NH3+])C(=O)[O-] 101567718 343724025 /nfs/dbraw/zinc/72/40/25/343724025.db2.gz JQVZBHFMBLSPCF-WCABBAIRSA-N 0 0 199.294 1.861 50 0 in-vitro ADAARN CC(C)[C@H]1CC[C@@H](C)C[C@]1([NH3+])C(=O)[O-] 101567708 343724181 /nfs/dbraw/zinc/72/41/81/343724181.db2.gz JQVZBHFMBLSPCF-FXPVBKGRSA-N 0 0 199.294 1.861 50 0 in-vitro ADAARN Cc1[n-][nH]c(=O)c1C1=[NH+]CCCCC1 101621498 343724426 /nfs/dbraw/zinc/72/44/26/343724426.db2.gz PZFSUMOTJLSBPN-UHFFFAOYSA-N 0 0 193.250 1.787 50 0 ADAARN C#CCCC[C@@H]1CCC(=O)CC1=O 101793925 343725267 /nfs/dbraw/zinc/72/52/67/343725267.db2.gz UNMICBPHYXLMRA-SECBINFHSA-N 0 0 178.231 1.728 50 0 in-vitro ADAARN C#CCCC[C@H]1CCC(=O)CC1=O 101793931 343725334 /nfs/dbraw/zinc/72/53/34/343725334.db2.gz UNMICBPHYXLMRA-VIFPVBQESA-N 0 0 178.231 1.728 50 0 in-vitro ADAARN CCCCCn1[nH]c(C)cc1=N 102493283 343725882 /nfs/dbraw/zinc/72/58/82/343725882.db2.gz XVTIKMXBGCQYAO-UHFFFAOYSA-N 0 0 167.256 1.794 50 0 ADAARN O=C1[C@H]2CC[C@@H]3C(=O)[C@@H]4CC[C@H]1[C@H]4[C@@H]23 102263415 343725911 /nfs/dbraw/zinc/72/59/11/343725911.db2.gz LOBDTEAMNCFGCJ-JFFSLAIJSA-N 0 0 190.242 1.437 50 0 ADAARN CC[C@H](C)n1[nH]ccc1=N 102948291 343726449 /nfs/dbraw/zinc/72/64/49/343726449.db2.gz PVPAFMBZXXRMRU-LURJTMIESA-N 0 0 139.202 1.267 50 0 ADAARN CC[C@@H](C)n1[nH]ccc1=N 102948290 343726511 /nfs/dbraw/zinc/72/65/11/343726511.db2.gz PVPAFMBZXXRMRU-ZCFIWIBFSA-N 0 0 139.202 1.267 50 0 ADAARN CC1=CSC(=O)C1 103628032 343727559 /nfs/dbraw/zinc/72/75/59/343727559.db2.gz QOXPPAKVNWXMBT-UHFFFAOYSA-N 0 0 114.169 1.762 50 0 ADAARN O=C1[C@H]2CC[C@H]3C(=O)[C@@H]4CC[C@@H]1[C@@H]4[C@H]23 104299459 343730686 /nfs/dbraw/zinc/73/06/86/343730686.db2.gz LOBDTEAMNCFGCJ-JQRWTQJCSA-N 0 0 190.242 1.437 50 0 ADAARN O=C1[C@H]2CC[C@H]3C(=O)[C@@H]4CC[C@H]1[C@H]4[C@@H]23 104299452 343730718 /nfs/dbraw/zinc/73/07/18/343730718.db2.gz LOBDTEAMNCFGCJ-VNQPEFDQSA-N 0 0 190.242 1.437 50 0 ADAARN C[S@@](=N)(=O)c1ccccn1 104466484 343731827 /nfs/dbraw/zinc/73/18/27/343731827.db2.gz MDNTYTKCIIHFIN-SNVBAGLBSA-N 0 0 156.210 1.117 50 0 ADAARN C[S@](=N)(=O)c1ccccn1 104466486 343731928 /nfs/dbraw/zinc/73/19/28/343731928.db2.gz MDNTYTKCIIHFIN-JTQLQIEISA-N 0 0 156.210 1.117 50 0 ADAARN Cc1cc(N)cc(O)c1C 104559589 343732591 /nfs/dbraw/zinc/73/25/91/343732591.db2.gz DVECBUWKXMPCAA-UHFFFAOYSA-N 0 0 137.182 1.591 50 0 ADAARN Cc1cc(N)c(C)nc1C 104559346 343732594 /nfs/dbraw/zinc/73/25/94/343732594.db2.gz OFNDKMSILLWOIA-UHFFFAOYSA-N 0 0 136.198 1.589 50 0 ADAARN Cc1ccc(Cl)c(NN)c1 104566937 343732980 /nfs/dbraw/zinc/73/29/80/343732980.db2.gz VTEGIWUFQHIREK-UHFFFAOYSA-N 0 0 156.616 1.934 50 0 ADAARN Cc1cc(=O)oc2cc(NN)ccc12 104565726 343733103 /nfs/dbraw/zinc/73/31/03/343733103.db2.gz ZGALTRTXIDNBJL-UHFFFAOYSA-N 0 0 190.202 1.387 50 0 in-vitro ADAARN Nc1ccc(C2CC2)cc1N 104592055 343733470 /nfs/dbraw/zinc/73/34/70/343733470.db2.gz GPQQONRBFSTDGZ-UHFFFAOYSA-N 0 0 148.209 1.728 50 0 ADAARN C[C@H]([NH3+])c1ccc(C(=O)[O-])c(F)c1 104581741 343733503 /nfs/dbraw/zinc/73/35/03/343733503.db2.gz YGJRIDMDDKKESX-YFKPBYRVSA-N 0 0 183.182 1.544 50 0 ADAARN CC(C)[C@H]1NC(=O)C1(C)C 104592537 343733512 /nfs/dbraw/zinc/73/35/12/343733512.db2.gz OTLYYSHNBRDSKI-ZCFIWIBFSA-N 0 0 141.214 1.167 50 0 in-vitro ADAARN Cc1c(N)cc(F)cc1F 104595974 343733536 /nfs/dbraw/zinc/73/35/36/343733536.db2.gz FKRCKCKSZRUPHS-UHFFFAOYSA-N 0 0 143.136 1.855 50 0 ADAARN CCc1cc(F)ccc1N 104594166 343733678 /nfs/dbraw/zinc/73/36/78/343733678.db2.gz AFCGCODEEUFDAF-UHFFFAOYSA-N 0 0 139.173 1.970 50 0 ADAARN CC(C)[C@@H]1NC(=O)C1(C)C 104592540 343733697 /nfs/dbraw/zinc/73/36/97/343733697.db2.gz OTLYYSHNBRDSKI-LURJTMIESA-N 0 0 141.214 1.167 50 0 in-vitro ADAARN CC(C)Sc1c[nH]cn1 104704953 343735315 /nfs/dbraw/zinc/73/53/15/343735315.db2.gz WQWIHOYNGVJBSO-UHFFFAOYSA-N 0 0 142.227 1.910 50 0 ADAARN C[C@H]1Oc2c(F)cc(F)cc2C1=O 105738220 343736903 /nfs/dbraw/zinc/73/69/03/343736903.db2.gz GIUBFRNJTSCRCY-SCSAIBSYSA-N 0 0 184.141 1.928 50 0 ADAARN CC(C)c1[nH]cnc1N 106773618 343738780 /nfs/dbraw/zinc/73/87/80/343738780.db2.gz UOUZWFWTALACQN-UHFFFAOYSA-N 0 0 125.175 1.115 50 0 ADAARN O=C1CO[C@@H]1c1ccccc1 107116910 343740533 /nfs/dbraw/zinc/74/05/33/343740533.db2.gz YUZXDOLBTJJCDY-SECBINFHSA-N 0 0 148.161 1.327 50 0 ADAARN O=C1CSc2cnccc2N1 107120795 343741558 /nfs/dbraw/zinc/74/15/58/343741558.db2.gz LFCWIGPZBILFHS-UHFFFAOYSA-N 0 0 166.205 1.126 50 0 ADAARN O=C1CSc2cccnc2N1 107120791 343741564 /nfs/dbraw/zinc/74/15/64/343741564.db2.gz GVUSWMIMPJDWNW-UHFFFAOYSA-N 0 0 166.205 1.126 50 0 ADAARN O=C1CCCN(CC(F)(F)F)C1 107127918 343742710 /nfs/dbraw/zinc/74/27/10/343742710.db2.gz DXAKJSORNYOXSN-UHFFFAOYSA-N 0 0 181.157 1.214 50 0 ADAARN C[C@H]1CC(F)(F)C[NH2+]1 107263018 343748381 /nfs/dbraw/zinc/74/83/81/343748381.db2.gz VDZUDLHASRHRET-BYPYZUCNSA-N 0 0 121.130 1.004 50 0 ADAARN C[C@@H]1CC(F)(F)C[NH2+]1 107263014 343748465 /nfs/dbraw/zinc/74/84/65/343748465.db2.gz VDZUDLHASRHRET-SCSAIBSYSA-N 0 0 121.130 1.004 50 0 ADAARN C[C@H](C[C@@H]1CCCC[NH2+]1)C(=O)[O-] 107333093 343749066 /nfs/dbraw/zinc/74/90/66/343749066.db2.gz VKKXWBSMRNMYOG-SFYZADRCSA-N 0 0 171.240 1.239 50 0 ADAARN CC(=O)c1cnn(C2CCC2)c1 107328161 343749222 /nfs/dbraw/zinc/74/92/22/343749222.db2.gz TVLZGXJPZSHDAP-UHFFFAOYSA-N 0 0 164.208 1.811 50 0 ADAARN C[C@H](C[C@H]1CCCC[NH2+]1)C(=O)[O-] 107333099 343749234 /nfs/dbraw/zinc/74/92/34/343749234.db2.gz VKKXWBSMRNMYOG-HTQZYQBOSA-N 0 0 171.240 1.239 50 0 ADAARN Clc1cnn2c1NCCC2 107326830 343749237 /nfs/dbraw/zinc/74/92/37/343749237.db2.gz NHEZDGKCPIDYBH-UHFFFAOYSA-N 0 0 157.604 1.352 50 0 ADAARN Cn1nc2c(c1C=O)CSCC2 107322258 343749246 /nfs/dbraw/zinc/74/92/46/343749246.db2.gz HDIYXQWXGUPIED-UHFFFAOYSA-N 0 0 182.248 1.022 50 0 ADAARN Cc1nn2c(c1Cl)NCCC2 107333146 343749284 /nfs/dbraw/zinc/74/92/84/343749284.db2.gz CBVAMNBDQYAFTO-UHFFFAOYSA-N 0 0 171.631 1.661 50 0 ADAARN CC(C)(c1ccccc1)[C@H]([NH3+])C(=O)[O-] 107356602 343749502 /nfs/dbraw/zinc/74/95/02/343749502.db2.gz OSRAZODPBFLQJP-SECBINFHSA-N 0 0 193.246 1.376 50 0 ADAARN Cc1cccc2c(N)nn(C)c12 107400700 343749693 /nfs/dbraw/zinc/74/96/93/343749693.db2.gz UJQQRSXUODIGGX-UHFFFAOYSA-N 0 0 161.208 1.464 50 0 ADAARN CC(C)(c1ccccc1)[C@@H]([NH3+])C(=O)[O-] 107356604 343749849 /nfs/dbraw/zinc/74/98/49/343749849.db2.gz OSRAZODPBFLQJP-VIFPVBQESA-N 0 0 193.246 1.376 50 0 ADAARN OC[C@@H]1CC[C@@H](F)C1 108279957 343751109 /nfs/dbraw/zinc/75/11/09/343751109.db2.gz CYSCIWOGJGUWHI-PHDIDXHHSA-N 0 0 118.151 1.117 50 0 ADAARN OC[C@@H]1CC[C@H](F)C1 108279955 343751275 /nfs/dbraw/zinc/75/12/75/343751275.db2.gz CYSCIWOGJGUWHI-RITPCOANSA-N 0 0 118.151 1.117 50 0 ADAARN OC[C@H]1CC[C@H](F)C1 108279960 343751328 /nfs/dbraw/zinc/75/13/28/343751328.db2.gz CYSCIWOGJGUWHI-WDSKDSINSA-N 0 0 118.151 1.117 50 0 ADAARN O=c1[nH]c2cnc(Cl)cc2[nH]1 108288503 343751679 /nfs/dbraw/zinc/75/16/79/343751679.db2.gz IYWFFILFKLFVPF-UHFFFAOYSA-N 0 0 169.571 1.317 50 0 ADAARN Nc1ccc2[nH]c(=O)n(C3CC3)c2c1 108300274 343751974 /nfs/dbraw/zinc/75/19/74/343751974.db2.gz BRMOLJWVJMCQPK-UHFFFAOYSA-N 0 0 189.218 1.659 50 0 in-vitro ADAARN C[C@H](O)CN1Cc2ccccc2C1=O 108340670 343752506 /nfs/dbraw/zinc/75/25/06/343752506.db2.gz OPOGNIWCPQRLAU-QMMMGPOBSA-N 0 0 191.230 1.023 50 0 in-vitro ADAARN CC1=NO[C@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C 108636878 343752843 /nfs/dbraw/zinc/75/28/43/343752843.db2.gz GZCUMBXVOIWKDO-FDDDBJFASA-N 0 0 181.235 1.373 50 0 ADAARN O=C(c1ccco1)[C@H](O)c1ccoc1 110089857 343753390 /nfs/dbraw/zinc/75/33/90/343753390.db2.gz DKLKXDNSZSLWQH-SECBINFHSA-N 0 0 192.170 1.789 50 0 ADAARN Cc1nc(Cl)nc2n[nH]cc12 113027156 343756739 /nfs/dbraw/zinc/75/67/39/343756739.db2.gz RTCWAHAVYJECNZ-UHFFFAOYSA-N 0 0 168.587 1.315 50 0 in-vitro ADAARN Nc1nc(C(F)(F)F)ccc1CO 113178245 343757209 /nfs/dbraw/zinc/75/72/09/343757209.db2.gz DYQSKFWEGPKVNJ-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN Cc1nc(Cl)ncc1O 113166631 343757217 /nfs/dbraw/zinc/75/72/17/343757217.db2.gz WGAAADFJSILTKG-UHFFFAOYSA-N 0 0 144.561 1.144 50 0 in-vitro ADAARN Cc1cc(F)c(O)c(F)c1 113182922 343757273 /nfs/dbraw/zinc/75/72/73/343757273.db2.gz VNLMUKFUXHUZRK-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 ADAARN Nc1nccc(C(F)(F)F)c1N 113225433 343757523 /nfs/dbraw/zinc/75/75/23/343757523.db2.gz GWABXOGIRRPNDK-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 ADAARN CCOC(=O)Cc1ccc(O)c(F)c1 113344797 343758172 /nfs/dbraw/zinc/75/81/72/343758172.db2.gz RVEGFWRETOTMRC-UHFFFAOYSA-N 0 0 198.193 1.637 50 0 ADAARN CCc1cccc(F)c1CO 113565055 343759176 /nfs/dbraw/zinc/75/91/76/343759176.db2.gz OVNADUBHFTZOJZ-UHFFFAOYSA-N 0 0 154.184 1.880 50 0 in-vitro ADAARN COC(=O)C[C@H]1CCC[C@@H](OC)C1 113611698 343759661 /nfs/dbraw/zinc/75/96/61/343759661.db2.gz FSYVTIKHPHNOLA-DTWKUNHWSA-N 0 0 186.251 1.755 50 0 ADAARN Cc1ccc(C(F)(F)F)nn1 113604486 343759800 /nfs/dbraw/zinc/75/98/00/343759800.db2.gz KYJDVSWQDDEOGP-UHFFFAOYSA-N 0 0 162.114 1.804 50 0 ADAARN COC(=O)C[C@@H]1CCC[C@H](OC)C1 113611695 343759818 /nfs/dbraw/zinc/75/98/18/343759818.db2.gz FSYVTIKHPHNOLA-BDAKNGLRSA-N 0 0 186.251 1.755 50 0 ADAARN C[C@H](O)c1ccccc1[C@H](C)O 113701298 343759935 /nfs/dbraw/zinc/75/99/35/343759935.db2.gz WNQZLDLHFMYGFB-YUMQZZPRSA-N 0 0 166.220 1.793 50 0 ADAARN COC(=O)C[C@@H]1CCC[C@@H](OC)C1 113611693 343759958 /nfs/dbraw/zinc/75/99/58/343759958.db2.gz FSYVTIKHPHNOLA-RKDXNWHRSA-N 0 0 186.251 1.755 50 0 ADAARN c1csc(-c2cn[nH]c2)n1 113680891 343759965 /nfs/dbraw/zinc/75/99/65/343759965.db2.gz QYETZDWVJUWUTQ-UHFFFAOYSA-N 0 0 151.194 1.533 50 0 ADAARN COC(=O)C[C@H]1CCC[C@H](OC)C1 113611701 343760019 /nfs/dbraw/zinc/76/00/19/343760019.db2.gz FSYVTIKHPHNOLA-IUCAKERBSA-N 0 0 186.251 1.755 50 0 ADAARN C[C@H](O)c1ccccc1[C@@H](C)O 113701297 343760038 /nfs/dbraw/zinc/76/00/38/343760038.db2.gz WNQZLDLHFMYGFB-OCAPTIKFSA-N 0 0 166.220 1.793 50 0 ADAARN O=C1CCCc2cnc(Cl)nc21 113810872 343760235 /nfs/dbraw/zinc/76/02/35/343760235.db2.gz UXXAEOQTOHCKGT-UHFFFAOYSA-N 0 0 182.610 1.649 50 0 ADAARN CC1(C)COc2cc(N)ccc21 113851602 343760471 /nfs/dbraw/zinc/76/04/71/343760471.db2.gz QKSNTBXQNBJMNU-UHFFFAOYSA-N 0 0 163.220 1.939 50 0 in-vitro ADAARN O=C([O-])[C@@H]1[NH2+]CC[C@@H]2CCCC[C@H]21 113846590 343760593 /nfs/dbraw/zinc/76/05/93/343760593.db2.gz VVWUWTAURHNLGY-DJLDLDEBSA-N 0 0 183.251 1.239 50 0 ADAARN OCCCC(F)F 113915597 343761076 /nfs/dbraw/zinc/76/10/76/343761076.db2.gz DZVCDDZUOAMMJT-UHFFFAOYSA-N 0 0 110.103 1.024 50 0 ADAARN CC1(C)CCCC(=O)O1 113953446 343760735 /nfs/dbraw/zinc/76/07/35/343760735.db2.gz NALPFDQXLZMHJD-UHFFFAOYSA-N 0 0 128.171 1.492 50 0 in-vitro ADAARN C[S@](=O)c1cccc(O)c1 113936664 343761044 /nfs/dbraw/zinc/76/10/44/343761044.db2.gz NYEJOIGPFQJXFY-SNVBAGLBSA-N 0 0 156.206 1.130 50 0 ADAARN CCOC(=O)c1cn(C(C)C)nc1C 114120987 343761542 /nfs/dbraw/zinc/76/15/42/343761542.db2.gz KRFFWLKPAFNQGD-UHFFFAOYSA-N 0 0 196.250 1.949 50 0 ADAARN COC(=O)c1ccn(C(F)F)n1 114109571 343761608 /nfs/dbraw/zinc/76/16/08/343761608.db2.gz UJCVCPISHPLHNC-UHFFFAOYSA-N 0 0 176.122 1.065 50 0 ADAARN Cc1cnn(C2CCC(=O)CC2)c1 114273848 343761973 /nfs/dbraw/zinc/76/19/73/343761973.db2.gz YECXIAXNZCMOND-UHFFFAOYSA-N 0 0 178.235 1.876 50 0 ADAARN CCOC(=O)[C@H]1CC[C@@H](CO)CC1 114343089 343762696 /nfs/dbraw/zinc/76/26/96/343762696.db2.gz ZVWQHGKXYFSVEU-KYZUINATSA-N 0 0 186.251 1.348 50 0 ADAARN CC1(Br)CC1 114351119 343762848 /nfs/dbraw/zinc/76/28/48/343762848.db2.gz FYNMAPJTGKYTHR-UHFFFAOYSA-N 0 0 135.004 1.934 50 0 in-vitro ADAARN CC(C)(C)c1cocn1 114380885 343762853 /nfs/dbraw/zinc/76/28/53/343762853.db2.gz MIXSQEGYNBTGCK-UHFFFAOYSA-N 0 0 125.171 1.972 50 0 ADAARN Cn1cc2c(Cl)ccnc2n1 114637090 343763784 /nfs/dbraw/zinc/76/37/84/343763784.db2.gz VWNUWKXDSKRRSQ-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN C#CC1CCC(C(=O)OC)CC1 114706019 343764278 /nfs/dbraw/zinc/76/42/78/343764278.db2.gz YSLFRGJPOUEGCG-UHFFFAOYSA-N 0 0 166.220 1.599 50 0 ADAARN CCc1ncccc1CO 114696645 343764428 /nfs/dbraw/zinc/76/44/28/343764428.db2.gz DTEHAOWFPTWQFH-UHFFFAOYSA-N 0 0 137.182 1.136 50 0 in-vitro ADAARN C[C@H]1CN(C(=O)OC(C)(C)C)CC1=O 114905721 343764926 /nfs/dbraw/zinc/76/49/26/343764926.db2.gz JMDHMXMRWKYDGZ-ZETCQYMHSA-N 0 0 199.250 1.442 50 0 in-vitro ADAARN CC(C)C(CO)C(C)C 114814605 343764957 /nfs/dbraw/zinc/76/49/57/343764957.db2.gz IDGDEUZERZKYHG-UHFFFAOYSA-N 0 0 130.231 1.907 50 0 in-vitro ADAARN C[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O 114905718 343764982 /nfs/dbraw/zinc/76/49/82/343764982.db2.gz JMDHMXMRWKYDGZ-SSDOTTSWSA-N 0 0 199.250 1.442 50 0 in-vitro ADAARN C=Cc1cnc(C)nc1 114873143 343764995 /nfs/dbraw/zinc/76/49/95/343764995.db2.gz CAXDVRWCYBTEPM-UHFFFAOYSA-N 0 0 120.155 1.428 50 0 ADAARN NC(=O)c1ccncc1-c1ccccc1 114897178 343765073 /nfs/dbraw/zinc/76/50/73/343765073.db2.gz RGZQKXROMUCPEO-UHFFFAOYSA-N 0 0 198.225 1.848 50 0 ADAARN Cc1c(F)cc(C(N)=O)cc1F 115009463 343765501 /nfs/dbraw/zinc/76/55/01/343765501.db2.gz JSHXJGIZQYVZRN-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 ADAARN C[N@@H+]1CCC[C@@H](C(C)(C)C(=O)[O-])C1 115111728 343765937 /nfs/dbraw/zinc/76/59/37/343765937.db2.gz BCFRGOUORUEDAJ-MRVPVSSYSA-N 0 0 185.267 1.439 50 0 in-vitro ADAARN Cc1cc(Br)c(O)cn1 115131758 343766177 /nfs/dbraw/zinc/76/61/77/343766177.db2.gz VEJDEFSSYYYNJE-UHFFFAOYSA-N 0 0 188.024 1.858 50 0 ADAARN COC1(OC)CCSCC1 115323502 343766554 /nfs/dbraw/zinc/76/65/54/343766554.db2.gz ZZGIVFQQUQLVCW-UHFFFAOYSA-N 0 0 162.254 1.503 50 0 ADAARN COc1nn(C)cc1Br 115957608 343767888 /nfs/dbraw/zinc/76/78/88/343767888.db2.gz GSGDRYZMVCJXPM-UHFFFAOYSA-N 0 0 191.028 1.191 50 0 ADAARN BrN1CC=CS1 116144345 343768258 /nfs/dbraw/zinc/76/82/58/343768258.db2.gz VQLISDSZZUXMEX-UHFFFAOYSA-N 0 0 166.043 1.774 50 0 ADAARN CN(C)c1ccc2c(c1)CCNC2=O 116163036 343768276 /nfs/dbraw/zinc/76/82/76/343768276.db2.gz YMVYDDCPVLLCNR-UHFFFAOYSA-N 0 0 190.246 1.039 50 0 ADAARN CC[C@H]1N=C(C)CS1 116062554 343768304 /nfs/dbraw/zinc/76/83/04/343768304.db2.gz GKTIVNKILASSAW-LURJTMIESA-N 0 0 129.228 1.930 50 0 ADAARN Oc1ccc(OCC2CC2)nc1 116051798 343768339 /nfs/dbraw/zinc/76/83/39/343768339.db2.gz RFUSREAWDVGSMG-UHFFFAOYSA-N 0 0 165.192 1.576 50 0 ADAARN CC[C@@H]1N=C(C)CS1 116062556 343768438 /nfs/dbraw/zinc/76/84/38/343768438.db2.gz GKTIVNKILASSAW-ZCFIWIBFSA-N 0 0 129.228 1.930 50 0 ADAARN Nc1nc(Cl)nc(C(F)F)n1 116324294 343769200 /nfs/dbraw/zinc/76/92/00/343769200.db2.gz VHUJEXSWERMPAM-UHFFFAOYSA-N 0 0 180.545 1.045 50 0 in-vitro ADAARN Clc1c[nH+][n-]c2nccc1-2 116374749 343768892 /nfs/dbraw/zinc/76/88/92/343768892.db2.gz ZFLNONQYWSGQNP-UHFFFAOYSA-N 0 0 153.572 1.611 50 0 ADAARN C[C@H]1Cc2nc[nH]c2C[C@@H]1C 116320342 343769006 /nfs/dbraw/zinc/76/90/06/343769006.db2.gz DGMYJUWVCRQEJV-BQBZGAKWSA-N 0 0 150.225 1.781 50 0 ADAARN CN1CCc2cc(F)ccc2C1=O 116385533 343769028 /nfs/dbraw/zinc/76/90/28/343769028.db2.gz NRKLSBFOEQCVJT-UHFFFAOYSA-N 0 0 179.194 1.454 50 0 ADAARN CCc1cc(N)ccc1F 116257440 343769049 /nfs/dbraw/zinc/76/90/49/343769049.db2.gz LACCCHKDZYEEGI-UHFFFAOYSA-N 0 0 139.173 1.970 50 0 in-vitro ADAARN C[C@H]1Cc2nc[nH]c2C[C@H]1C 116320339 343769101 /nfs/dbraw/zinc/76/91/01/343769101.db2.gz DGMYJUWVCRQEJV-KNVOCYPGSA-N 0 0 150.225 1.781 50 0 ADAARN CCOC(=O)c1nc(C)nn1C(C)C 116315199 343769196 /nfs/dbraw/zinc/76/91/96/343769196.db2.gz DECOLNWFMFNEET-UHFFFAOYSA-N 0 0 197.238 1.344 50 0 in-vitro ADAARN O=C1CCCCO1 116404069 343769705 /nfs/dbraw/zinc/76/97/05/343769705.db2.gz ZJYLQIFRISXJFL-UHFFFAOYSA-N 0 0 100.117 1.196 50 0 ADAARN Cc1cccc(N2CCCC2)n1 116409615 343769802 /nfs/dbraw/zinc/76/98/02/343769802.db2.gz PGRMFTSBMKAGJM-UHFFFAOYSA-N 0 0 162.236 1.990 50 0 ADAARN O=Cc1ccc([N+](=O)[O-])c(F)c1F 116611702 343770303 /nfs/dbraw/zinc/77/03/03/343770303.db2.gz RSDAMRUKTYKUFP-UHFFFAOYSA-N 0 0 187.101 1.686 50 0 ADAARN C[C@H]1CC(=O)Nc2ncnc(Cl)c21 116800216 343770590 /nfs/dbraw/zinc/77/05/90/343770590.db2.gz HGBDGFXWZDTFEB-BYPYZUCNSA-N 0 0 197.625 1.576 50 0 in-vitro ADAARN CN(C)C(=O)c1ncc(F)cc1F 116934239 343771344 /nfs/dbraw/zinc/77/13/44/343771344.db2.gz QXMDPBLENIWLIJ-UHFFFAOYSA-N 0 0 186.161 1.062 50 0 ADAARN COC(=O)c1cncnc1C(C)C 117002169 343771378 /nfs/dbraw/zinc/77/13/78/343771378.db2.gz MQKJQTPGNPFWCR-UHFFFAOYSA-N 0 0 180.207 1.387 50 0 ADAARN CC(C)Sc1cn[nH]c1 116908457 343771548 /nfs/dbraw/zinc/77/15/48/343771548.db2.gz AOUDLJSGJVYGBF-UHFFFAOYSA-N 0 0 142.227 1.910 50 0 in-vitro ADAARN O=c1ccc2ncnc(Cl)c2[nH]1 116940502 343771677 /nfs/dbraw/zinc/77/16/77/343771677.db2.gz YZLSXWSBFPWUGT-UHFFFAOYSA-N 0 0 181.582 1.384 50 0 ADAARN Cc1cc(Br)cc(=O)o1 117165008 343772227 /nfs/dbraw/zinc/77/22/27/343772227.db2.gz LLFSFJYWGVKYRP-UHFFFAOYSA-N 0 0 189.008 1.711 50 0 in-vitro ADAARN COC(=O)[C@@H](C)c1cccc(O)c1 117205721 343772287 /nfs/dbraw/zinc/77/22/87/343772287.db2.gz GMYIMQYYTKDWNE-ZETCQYMHSA-N 0 0 180.203 1.669 50 0 ADAARN COC(=O)[C@H](C)c1cccc(O)c1 117205723 343772318 /nfs/dbraw/zinc/77/23/18/343772318.db2.gz GMYIMQYYTKDWNE-SSDOTTSWSA-N 0 0 180.203 1.669 50 0 ADAARN N=S1(=O)CCCCC1 117677090 343773127 /nfs/dbraw/zinc/77/31/27/343773127.db2.gz UIBWDNFGDBQBDK-UHFFFAOYSA-N 0 0 133.216 1.217 50 0 ADAARN CC(=O)Nc1cccc(CCO)c1 117620579 343773205 /nfs/dbraw/zinc/77/32/05/343773205.db2.gz KMLXXOUXFCXVSL-UHFFFAOYSA-N 0 0 179.219 1.180 50 0 ADAARN CC(C)(CO)C(F)(F)F 117675695 343773249 /nfs/dbraw/zinc/77/32/49/343773249.db2.gz QRHWGLHBRHBPNR-UHFFFAOYSA-N 0 0 142.120 1.567 50 0 ADAARN CCCCC(N)=CC(=O)OCC 117669369 343773361 /nfs/dbraw/zinc/77/33/61/343773361.db2.gz SKOURRNNESBPHU-FPLPWBNLSA-N 0 0 171.240 1.582 50 0 ADAARN COCc1nc(-c2ccccc2)no1 117999196 343773750 /nfs/dbraw/zinc/77/37/50/343773750.db2.gz GBELGZPLXDXCQY-UHFFFAOYSA-N 0 0 190.202 1.883 50 0 ADAARN C[C@H]1C(=O)Nc2ncnc(Cl)c21 117922619 343773978 /nfs/dbraw/zinc/77/39/78/343773978.db2.gz FRTZJZDPQWFPAL-GSVOUGTGSA-N 0 0 183.598 1.186 50 0 in-vitro ADAARN CC1(C)C(=O)Nc2ncnc(Cl)c21 117925771 343773983 /nfs/dbraw/zinc/77/39/83/343773983.db2.gz KYBINFJRIXEZGI-UHFFFAOYSA-N 0 0 197.625 1.360 50 0 in-vitro ADAARN COC1=NCC(C)(C)CC1 117872270 343774061 /nfs/dbraw/zinc/77/40/61/343774061.db2.gz ABWQHWRGXRBYHL-UHFFFAOYSA-N 0 0 141.214 1.851 50 0 ADAARN Cn1cnnc1SCC1CC1 117900636 343774103 /nfs/dbraw/zinc/77/41/03/343774103.db2.gz DUJDGAJUWHLXDX-UHFFFAOYSA-N 0 0 169.253 1.317 50 0 ADAARN N#CCC(=O)c1cccc(Cl)n1 118195482 343774955 /nfs/dbraw/zinc/77/49/55/343774955.db2.gz YTZJJJDHWGOYFK-UHFFFAOYSA-N 0 0 180.594 1.831 50 0 ADAARN Cc1n[nH]cc1C(F)(F)F 118277430 343775131 /nfs/dbraw/zinc/77/51/31/343775131.db2.gz XXWMMOABJVHTQB-UHFFFAOYSA-N 0 0 150.103 1.737 50 0 in-vitro ADAARN [O-][n+]1ccc(C(F)(F)F)cc1Cl 118152829 343775176 /nfs/dbraw/zinc/77/51/76/343775176.db2.gz PPXDPRCUEAXEIF-UHFFFAOYSA-N 0 0 197.543 1.992 50 0 ADAARN COC(=O)[C@H]1C[C@@H]2C[C@@H]2C1 118333644 343775654 /nfs/dbraw/zinc/77/56/54/343775654.db2.gz MEXIJUAEDOEREY-KVSKUHBBSA-N 0 0 140.182 1.206 50 0 ADAARN C[S@](=N)(=O)c1ccccc1F 118563999 343775961 /nfs/dbraw/zinc/77/59/61/343775961.db2.gz UZVOTLOTIZBCCI-NSHDSACASA-N 0 0 173.212 1.861 50 0 in-vitro ADAARN C[S@](=N)(=O)C1CCCCC1 118558206 343776035 /nfs/dbraw/zinc/77/60/35/343776035.db2.gz NZOGGUYRXOWSOB-JTQLQIEISA-N 0 0 161.270 1.996 50 0 ADAARN C[S@@](=N)(=O)c1ccccc1F 118563996 343776053 /nfs/dbraw/zinc/77/60/53/343776053.db2.gz UZVOTLOTIZBCCI-LLVKDONJSA-N 0 0 173.212 1.861 50 0 in-vitro ADAARN O=c1[nH]oc2c(F)c(F)ccc12 118605866 343776143 /nfs/dbraw/zinc/77/61/43/343776143.db2.gz LUHYHQPKGCDPFB-UHFFFAOYSA-N 0 0 171.102 1.399 50 0 ADAARN CC(C)(C)[S@@](C)(=N)=O 118563906 343776203 /nfs/dbraw/zinc/77/62/03/343776203.db2.gz ZJUMQDAODKLMFI-QMMMGPOBSA-N 0 0 135.232 1.461 50 0 in-vitro ADAARN CCOC(=O)/C=C/C1CCOCC1 118567603 343776219 /nfs/dbraw/zinc/77/62/19/343776219.db2.gz LLRZTGSOBOFVQO-ONEGZZNKSA-N 0 0 184.235 1.532 50 0 in-vitro ADAARN CN(C(=O)OC(C)(C)C)c1ncc[nH]1 118865030 343776567 /nfs/dbraw/zinc/77/65/67/343776567.db2.gz FZNYTKRCBQZBRF-UHFFFAOYSA-N 0 0 197.238 1.781 50 0 ADAARN COC(=O)c1nc(C)c(C)nc1C 118829947 343776781 /nfs/dbraw/zinc/77/67/81/343776781.db2.gz KKAPAZGSBHLPDS-UHFFFAOYSA-N 0 0 180.207 1.188 50 0 ADAARN Cc1cc(S(C)(=O)=O)cc(N)c1C 118898728 343777270 /nfs/dbraw/zinc/77/72/70/343777270.db2.gz BGMSMXXAMQMAPG-UHFFFAOYSA-N 0 0 199.275 1.289 50 0 in-vitro ADAARN O=C1CCc2cc(-n3nccn3)ccc21 118898140 343777400 /nfs/dbraw/zinc/77/74/00/343777400.db2.gz COASYKXWMPEJSM-UHFFFAOYSA-N 0 0 199.213 1.396 50 0 ADAARN CCCOc1cncc(N)c1 122553625 343780695 /nfs/dbraw/zinc/78/06/95/343780695.db2.gz FSMNREXQFCTCAI-UHFFFAOYSA-N 0 0 152.197 1.453 50 0 ADAARN CNC(=O)N1Cc2ccccc2C1 122773916 343781308 /nfs/dbraw/zinc/78/13/08/343781308.db2.gz MJVZHYANAWGLMC-UHFFFAOYSA-N 0 0 176.219 1.342 50 0 ADAARN Cc1cncc(NCc2ncc[nH]2)c1 125083752 343788973 /nfs/dbraw/zinc/78/89/73/343788973.db2.gz POFXHXYLKWUVFI-UHFFFAOYSA-N 0 0 188.234 1.725 50 0 in-vitro ADAARN Cc1cc(C(N)=O)c(F)cc1F 125082721 343789092 /nfs/dbraw/zinc/78/90/92/343789092.db2.gz CBWOMBPQAVKARN-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 ADAARN CSc1nc(N)nc(CC2CC2)n1 126939259 343800800 /nfs/dbraw/zinc/80/08/00/343800800.db2.gz POLYZHGXDQFBSI-UHFFFAOYSA-N 0 0 196.279 1.128 50 0 ADAARN Cc1ccc(Cl)c(CO)c1N 127596251 343814455 /nfs/dbraw/zinc/81/44/55/343814455.db2.gz WJPULIKDQJYWNT-UHFFFAOYSA-N 0 0 171.627 1.723 50 0 ADAARN Nc1c(F)ccc(Cl)c1CO 127596474 343814662 /nfs/dbraw/zinc/81/46/62/343814662.db2.gz VMUQPQBAEKQKFI-UHFFFAOYSA-N 0 0 175.590 1.554 50 0 ADAARN CCCc1cc(=O)[nH]c2cc(C)nn12 127953385 343821577 /nfs/dbraw/zinc/82/15/77/343821577.db2.gz CHJBATULKWGHJX-UHFFFAOYSA-N 0 0 191.234 1.284 50 0 ADAARN CC(C)(C)c1cc(=O)[nH]c2ccnn12 129033653 343843318 /nfs/dbraw/zinc/84/33/18/343843318.db2.gz KWDVMURQAMAIGQ-UHFFFAOYSA-N 0 0 191.234 1.320 50 0 ADAARN Nc1cc(F)c(Cl)cc1C=O 130197784 343864405 /nfs/dbraw/zinc/86/44/05/343864405.db2.gz PPZKIKDYHUPMON-UHFFFAOYSA-N 0 0 173.574 1.874 50 0 ADAARN Nc1c(F)ccc(Cl)c1C=O 130197582 343864457 /nfs/dbraw/zinc/86/44/57/343864457.db2.gz WQOVTKYRTLTKKK-UHFFFAOYSA-N 0 0 173.574 1.874 50 0 ADAARN CC[C@@H]([NH3+])C(=O)Nc1cncc(C)c1 130506348 343869445 /nfs/dbraw/zinc/86/94/45/343869445.db2.gz OVEZVGUYWMDPRO-SECBINFHSA-N 0 0 193.250 1.066 50 0 ADAARN Cc1cc(C)cc([C@@H](O)CO)c1 132837727 343905266 /nfs/dbraw/zinc/90/52/66/343905266.db2.gz ADLFAFRZFUHITB-JTQLQIEISA-N 0 0 166.220 1.329 50 0 ADAARN Cc1cc(C)cc([C@H](O)CO)c1 132837519 343905277 /nfs/dbraw/zinc/90/52/77/343905277.db2.gz ADLFAFRZFUHITB-SNVBAGLBSA-N 0 0 166.220 1.329 50 0 ADAARN O=C1NCCCC[C@H]1C1CCOCC1 133954035 343930638 /nfs/dbraw/zinc/93/06/38/343930638.db2.gz DJMUFVFTBFUPMV-JTQLQIEISA-N 0 0 197.278 1.329 50 0 ADAARN O=C1NCCCC[C@@H]1C1CCOCC1 133954246 343930738 /nfs/dbraw/zinc/93/07/38/343930738.db2.gz DJMUFVFTBFUPMV-SNVBAGLBSA-N 0 0 197.278 1.329 50 0 ADAARN Cn1cc(N)c(-c2ccco2)n1 135735975 343966863 /nfs/dbraw/zinc/96/68/63/343966863.db2.gz QGDGKWXXULMTKR-UHFFFAOYSA-N 0 0 163.180 1.262 50 0 ADAARN O=C1Cc2ccc(F)cc21 135750770 343967188 /nfs/dbraw/zinc/96/71/88/343967188.db2.gz PILRCBSBYLVNMJ-UHFFFAOYSA-N 0 0 136.125 1.565 50 0 ADAARN CNC(=O)NCc1cccc(Cl)c1 135846826 343969020 /nfs/dbraw/zinc/96/90/20/343969020.db2.gz FXQRJYAJWXWNJJ-UHFFFAOYSA-N 0 0 198.653 1.769 50 0 ADAARN CC(C)(C)[C@@H]1C[C@H]1CO 135858128 343969525 /nfs/dbraw/zinc/96/95/25/343969525.db2.gz YDZZGNVEEWKQCQ-NKWVEPMBSA-N 0 0 128.215 1.661 50 0 ADAARN CCOC(=O)C[C@@H](NC)C(F)(F)F 136168984 343976281 /nfs/dbraw/zinc/97/62/81/343976281.db2.gz JITCSDVIMLVQBA-RXMQYKEDSA-N 0 0 199.172 1.090 50 0 ADAARN CCOC(=O)C[C@H](NC)C(F)(F)F 136168952 343976297 /nfs/dbraw/zinc/97/62/97/343976297.db2.gz JITCSDVIMLVQBA-YFKPBYRVSA-N 0 0 199.172 1.090 50 0 ADAARN O=C1CCSCC1 136442617 343981159 /nfs/dbraw/zinc/98/11/59/343981159.db2.gz SIRNYXNYIOMGJY-UHFFFAOYSA-N 0 0 116.185 1.565 50 0 ADAARN CC(=O)[C@@H]1CCCCC12OCCO2 136959884 343982681 /nfs/dbraw/zinc/98/26/81/343982681.db2.gz JSDPRMAAGLFEDZ-VIFPVBQESA-N 0 0 184.235 1.509 50 0 ADAARN Cc1[nH]oc(=O)c1C(C)C 136922825 343982694 /nfs/dbraw/zinc/98/26/94/343982694.db2.gz HBNVJFGCLQCKJO-UHFFFAOYSA-N 0 0 141.170 1.400 50 0 ADAARN CC(=O)[C@H]1CCCCC12OCCO2 136959933 343982888 /nfs/dbraw/zinc/98/28/88/343982888.db2.gz JSDPRMAAGLFEDZ-SECBINFHSA-N 0 0 184.235 1.509 50 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1.375 50 0 ADAARN Nc1ccc(F)c(O)c1F 145524606 344033842 /nfs/dbraw/zinc/03/38/42/344033842.db2.gz KSSLPYUSZMMAPH-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 ADAARN C[C@H](O)C(=O)OCCc1ccccc1 145492988 344033961 /nfs/dbraw/zinc/03/39/61/344033961.db2.gz IYXFDAOFSCZADY-VIFPVBQESA-N 0 0 194.230 1.153 50 0 ADAARN COc1cc(C(F)(F)F)c[nH]c1=O 145670722 344035006 /nfs/dbraw/zinc/03/50/06/344035006.db2.gz PDYIAKSEZIQDFO-UHFFFAOYSA-N 0 0 193.124 1.402 50 0 ADAARN CC(C)(C)OC(=O)CN1CCC1 145661418 344035175 /nfs/dbraw/zinc/03/51/75/344035175.db2.gz SVZIPAAULWNUFH-UHFFFAOYSA-N 0 0 171.240 1.034 50 0 ADAARN COC(=O)c1scc(Cl)c1N 145726243 344035589 /nfs/dbraw/zinc/03/55/89/344035589.db2.gz UGZKUKBGCABYDB-UHFFFAOYSA-N 0 0 191.639 1.770 50 0 in-vitro ADAARN Cc1cc(N)c(F)cc1C#N 145769660 344035651 /nfs/dbraw/zinc/03/56/51/344035651.db2.gz SJAFTRGTHCGNPM-UHFFFAOYSA-N 0 0 150.156 1.588 50 0 ADAARN O[C@@H]1CCC[C@H]2[C@@H]1CCC[C@H]2O 145932426 344037016 /nfs/dbraw/zinc/03/70/16/344037016.db2.gz BABJMFGHXVXNKB-AXTSPUMRSA-N 0 0 170.252 1.308 50 0 ADAARN FC(F)(F)c1cnco1 145957323 344037317 /nfs/dbraw/zinc/03/73/17/344037317.db2.gz VTFXKJADNVMIIB-UHFFFAOYSA-N 0 0 137.060 1.693 50 0 ADAARN CC(=O)C1CC(F)(F)C1 145979388 344037657 /nfs/dbraw/zinc/03/76/57/344037657.db2.gz OUSRYRUBLFSMDC-UHFFFAOYSA-N 0 0 134.125 1.621 50 0 in-vitro ADAARN O=c1cc[nH]c(C(F)(F)F)c1O 145979638 344037749 /nfs/dbraw/zinc/03/77/49/344037749.db2.gz UOOGKBDKUBGEFU-UHFFFAOYSA-N 0 0 179.097 1.099 50 0 ADAARN OCC[C@@H]1COc2ccc(F)cc2N1 146121925 344038613 /nfs/dbraw/zinc/03/86/13/344038613.db2.gz HZALMCDSUPOOCC-MRVPVSSYSA-N 0 0 197.209 1.381 50 0 ADAARN Nc1cc(F)cc(O)c1F 146150246 344038662 /nfs/dbraw/zinc/03/86/62/344038662.db2.gz FRZBCJQUYGTJKW-UHFFFAOYSA-N 0 0 145.108 1.253 50 0 ADAARN OCC[C@H]1COc2ccc(F)cc2N1 146122056 344038721 /nfs/dbraw/zinc/03/87/21/344038721.db2.gz HZALMCDSUPOOCC-QMMMGPOBSA-N 0 0 197.209 1.381 50 0 ADAARN CN(C)c1ccc(C#N)cc1C=O 146346964 344040097 /nfs/dbraw/zinc/04/00/97/344040097.db2.gz SWNJUFXEMPKNPP-UHFFFAOYSA-N 0 0 174.203 1.437 50 0 in-vitro ADAARN OCc1ccc(CF)cc1 146600809 344041353 /nfs/dbraw/zinc/04/13/53/344041353.db2.gz OQZWZXQGEIGPBK-UHFFFAOYSA-N 0 0 140.157 1.648 50 0 ADAARN CC(C)C(=O)CC(C)(C)O 146674744 344042269 /nfs/dbraw/zinc/04/22/69/344042269.db2.gz BZTRLOJUDTVVMK-UHFFFAOYSA-N 0 0 144.214 1.373 50 0 ADAARN CCOC(=O)c1cn(C)nc1C1CC1 146872057 344042512 /nfs/dbraw/zinc/04/25/12/344042512.db2.gz AIQBJWQSLZPEHW-UHFFFAOYSA-N 0 0 194.234 1.474 50 0 ADAARN COc1ccc(C)c(F)c1O 147079040 344042997 /nfs/dbraw/zinc/04/29/97/344042997.db2.gz RLTXIRVAMBPZMC-UHFFFAOYSA-N 0 0 156.156 1.848 50 0 ADAARN CCC1=NC2(CCCC2)C(=O)N1 147350985 344043519 /nfs/dbraw/zinc/04/35/19/344043519.db2.gz OJOXQCNPFVVGAD-UHFFFAOYSA-N 0 0 166.224 1.238 50 0 in-vitro ADAARN Cc1cccc2cnn(C)c12 147301420 344043526 /nfs/dbraw/zinc/04/35/26/344043526.db2.gz JCBUCXVYWVRNMK-UHFFFAOYSA-N 0 0 146.193 1.882 50 0 in-vitro ADAARN c1cc2c(c(-c3ncc[nH]3)c1)OCO2 147280731 344043530 /nfs/dbraw/zinc/04/35/30/344043530.db2.gz IXVLHFCWEZXEBA-UHFFFAOYSA-N 0 0 188.186 1.805 50 0 ADAARN Cc1nnc([C@@H](C)Cl)[nH]1 147551678 344044151 /nfs/dbraw/zinc/04/41/51/344044151.db2.gz AOPSMNNQBTZQKG-GSVOUGTGSA-N 0 0 145.593 1.413 50 0 ADAARN CCc1nnc([C@@H](C)Cl)[nH]1 147562227 344044201 /nfs/dbraw/zinc/04/42/01/344044201.db2.gz IECVSDIAFICDNB-SCSAIBSYSA-N 0 0 159.620 1.667 50 0 ADAARN CCc1nnc([C@H](C)Cl)[nH]1 147562424 344044437 /nfs/dbraw/zinc/04/44/37/344044437.db2.gz IECVSDIAFICDNB-BYPYZUCNSA-N 0 0 159.620 1.667 50 0 ADAARN Cc1c(N)ccc(N)c1Cl 148094036 344048086 /nfs/dbraw/zinc/04/80/86/344048086.db2.gz VLYHDWNPLXOBEU-UHFFFAOYSA-N 0 0 156.616 1.813 50 0 ADAARN CSc1ncnn2cccc12 148154435 344049350 /nfs/dbraw/zinc/04/93/50/344049350.db2.gz NZVMANGDZUBESL-UHFFFAOYSA-N 0 0 165.221 1.451 50 0 in-vitro ADAARN CC(C)(C)CCCS(N)(=O)=O 148181133 344050370 /nfs/dbraw/zinc/05/03/70/344050370.db2.gz RWLBNNGTZLHARS-UHFFFAOYSA-N 0 0 179.285 1.101 50 0 in-vitro ADAARN Nc1ncnc2c(F)c(F)ccc12 148198582 344050835 /nfs/dbraw/zinc/05/08/35/344050835.db2.gz RZQVCRJHABLVTP-UHFFFAOYSA-N 0 0 181.145 1.490 50 0 ADAARN COc1cccc([C@H](C)O)n1 148228009 344051062 /nfs/dbraw/zinc/05/10/62/344051062.db2.gz IFPVRGLUSHTEFJ-LURJTMIESA-N 0 0 153.181 1.144 50 0 ADAARN COc1cccc([C@@H](C)O)n1 148227771 344051571 /nfs/dbraw/zinc/05/15/71/344051571.db2.gz IFPVRGLUSHTEFJ-ZCFIWIBFSA-N 0 0 153.181 1.144 50 0 ADAARN CC(C)([NH3+])[C@@H](C(=O)[O-])c1ccccc1 148312794 344052695 /nfs/dbraw/zinc/05/26/95/344052695.db2.gz CSCRCVUJOQDLFJ-SECBINFHSA-N 0 0 193.246 1.592 50 0 in-vitro ADAARN CC(C)([NH3+])[C@H](C(=O)[O-])c1ccccc1 148313004 344052819 /nfs/dbraw/zinc/05/28/19/344052819.db2.gz CSCRCVUJOQDLFJ-VIFPVBQESA-N 0 0 193.246 1.592 50 0 in-vitro ADAARN COC(=O)C(C)(C)c1cccc(O)c1 148384283 344054200 /nfs/dbraw/zinc/05/42/00/344054200.db2.gz QMLRGHYMXKKBHD-UHFFFAOYSA-N 0 0 194.230 1.843 50 0 in-vitro ADAARN N[C@@]1(OC=O)CCCCC1(F)F 148457739 344054521 /nfs/dbraw/zinc/05/45/21/344054521.db2.gz YYIKJRCSVYAPIN-SSDOTTSWSA-N 0 0 179.166 1.024 50 0 ADAARN N[C@]1(OC=O)CCCCC1(F)F 148457528 344054540 /nfs/dbraw/zinc/05/45/40/344054540.db2.gz YYIKJRCSVYAPIN-ZETCQYMHSA-N 0 0 179.166 1.024 50 0 ADAARN CCOc1cc2c(cc1O)C(=O)CC2 148578413 344055933 /nfs/dbraw/zinc/05/59/33/344055933.db2.gz GAARKJWXRWLLEC-UHFFFAOYSA-N 0 0 192.214 1.920 50 0 ADAARN Cc1nn(C2CCOCC2)cc1N 148617900 344056397 /nfs/dbraw/zinc/05/63/97/344056397.db2.gz VPIPHCYJMTYWDB-UHFFFAOYSA-N 0 0 181.239 1.125 50 0 ADAARN Cc1c(N)cnn1C1CCOCC1 148616965 344056457 /nfs/dbraw/zinc/05/64/57/344056457.db2.gz GMHNKGPHJQRSMQ-UHFFFAOYSA-N 0 0 181.239 1.125 50 0 ADAARN OCC1(c2ccc(Cl)cc2)COC1 148688670 344057650 /nfs/dbraw/zinc/05/76/50/344057650.db2.gz DMLAWQFBDDLLQI-UHFFFAOYSA-N 0 0 198.649 1.600 50 0 in-vitro ADAARN O[C@H]1CO[C@H](c2ccccc2)OC1 148990618 344061053 /nfs/dbraw/zinc/06/10/53/344061053.db2.gz BWKDAAFSXYPQOS-AOOOYVTPSA-N 0 0 180.203 1.093 50 0 in-vitro ADAARN C[C@H]1Cc2cc(O)ccc2O1 149161740 344062876 /nfs/dbraw/zinc/06/28/76/344062876.db2.gz MCNGSWCPJVSXDN-LURJTMIESA-N 0 0 150.177 1.716 50 0 ADAARN CC(=O)Nc1cc(C(F)(F)F)no1 149320607 344064176 /nfs/dbraw/zinc/06/41/76/344064176.db2.gz KKHMJANPVRFCAR-UHFFFAOYSA-N 0 0 194.112 1.652 50 0 ADAARN CC(C)[C@H]1CNC(=O)[C@H]1C 149454727 344066194 /nfs/dbraw/zinc/06/61/94/344066194.db2.gz LCKHPPVHKXVSQY-NKWVEPMBSA-N 0 0 141.214 1.025 50 0 ADAARN CCOC(=O)/C=C/c1ccc(C)cn1 149502994 344066806 /nfs/dbraw/zinc/06/68/06/344066806.db2.gz MNWGHICRWMFWAT-VOTSOKGWSA-N 0 0 191.230 1.966 50 0 in-vitro ADAARN OCc1nncn1C1CCCCC1 149658918 344069095 /nfs/dbraw/zinc/06/90/95/344069095.db2.gz RTCFJNPSGZAISI-UHFFFAOYSA-N 0 0 181.239 1.276 50 0 ADAARN CCOc1ccc(O)c(C(=O)OC)c1 149858270 344072669 /nfs/dbraw/zinc/07/26/69/344072669.db2.gz ZXZXUCRIVQNLCF-UHFFFAOYSA-N 0 0 196.202 1.578 50 0 ADAARN CCOC(=O)c1cnn(C(C)C)c1 150039179 344075460 /nfs/dbraw/zinc/07/54/60/344075460.db2.gz SRJVZDOQKIJBKD-UHFFFAOYSA-N 0 0 182.223 1.641 50 0 ADAARN OC[C@@H]1CC[C@H]2C[C@H]2C1 150337600 344079976 /nfs/dbraw/zinc/07/99/76/344079976.db2.gz BVPIKJOUCKPVHU-GJMOJQLCSA-N 0 0 126.199 1.415 50 0 ADAARN OC[C@@H]1CC[C@@H]2C[C@@H]2C1 150337004 344080291 /nfs/dbraw/zinc/08/02/91/344080291.db2.gz BVPIKJOUCKPVHU-PRJMDXOYSA-N 0 0 126.199 1.415 50 0 ADAARN NNc1nccnc1C1CCC1 156244059 344082496 /nfs/dbraw/zinc/08/24/96/344082496.db2.gz OQMANAPVMKZFTF-UHFFFAOYSA-N 0 0 164.212 1.030 50 0 in-vitro ADAARN Cn1ccnc1-c1ncccc1O 156750215 344094785 /nfs/dbraw/zinc/09/47/85/344094785.db2.gz ZSEAUSCRGPKSMS-UHFFFAOYSA-N 0 0 175.191 1.188 50 0 ADAARN OCc1cc(Cl)cc(Cl)n1 156750341 344094788 /nfs/dbraw/zinc/09/47/88/344094788.db2.gz BFCUWOVHOAODGT-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 ADAARN C[C@@H](C(=O)NC1CC1)n1cccc1 157114367 344100140 /nfs/dbraw/zinc/10/01/40/344100140.db2.gz VPXDCVYDEZWAKR-QMMMGPOBSA-N 0 0 178.235 1.328 50 0 ADAARN CC(C)CCn1[nH]ccc1=O 157079947 344100507 /nfs/dbraw/zinc/10/05/07/344100507.db2.gz JLWBIPMWYYLWPZ-UHFFFAOYSA-N 0 0 154.213 1.635 50 0 ADAARN COC(=O)c1ccc(Cl)c(C=O)c1 157253002 344102080 /nfs/dbraw/zinc/10/20/80/344102080.db2.gz SCKJKFNMDKHELA-UHFFFAOYSA-N 0 0 198.605 1.939 50 0 in-vitro ADAARN Nc1c(O)cccc1OC(F)F 157527638 344108499 /nfs/dbraw/zinc/10/84/99/344108499.db2.gz LAKAZMKFINZHMN-UHFFFAOYSA-N 0 0 175.134 1.576 50 0 ADAARN CC(C)Oc1c(N)cccc1C(N)=O 158748371 344131610 /nfs/dbraw/zinc/13/16/10/344131610.db2.gz ZQISOOWYQTXIBP-UHFFFAOYSA-N 0 0 194.234 1.155 50 0 in-vitro ADAARN CC[C@@H](O)c1nc(C)cs1 159500526 344146607 /nfs/dbraw/zinc/14/66/07/344146607.db2.gz JOHPQMMQKTZFAZ-ZCFIWIBFSA-N 0 0 157.238 1.895 50 0 ADAARN CC(C)(CO)C1CCC1 159580814 344148641 /nfs/dbraw/zinc/14/86/41/344148641.db2.gz AJGPPZYQZMWBDB-UHFFFAOYSA-N 0 0 128.215 1.805 50 0 ADAARN COC(=O)c1cc(N)c(F)cc1C 159860315 344153426 /nfs/dbraw/zinc/15/34/26/344153426.db2.gz FCVMUYADSWTKEJ-UHFFFAOYSA-N 0 0 183.182 1.503 50 0 in-vitro ADAARN CCOCc1nc(N)cc(Cl)n1 160048683 344157542 /nfs/dbraw/zinc/15/75/42/344157542.db2.gz QJYRSRIWHXVCRP-UHFFFAOYSA-N 0 0 187.630 1.249 50 0 ADAARN O=C(C1CCC1)[C@H]1CCCO1 161289294 344188804 /nfs/dbraw/zinc/18/88/04/344188804.db2.gz QIGOOWMFSYJXCD-MRVPVSSYSA-N 0 0 154.209 1.535 50 0 in-vitro ADAARN O=C(C1CCC1)[C@@H]1CCCO1 161289192 344189047 /nfs/dbraw/zinc/18/90/47/344189047.db2.gz QIGOOWMFSYJXCD-QMMMGPOBSA-N 0 0 154.209 1.535 50 0 in-vitro ADAARN OCC1(C2CC2)CC1 162175915 344204258 /nfs/dbraw/zinc/20/42/58/344204258.db2.gz WEWRFBNQEVCIPF-UHFFFAOYSA-N 0 0 112.172 1.169 50 0 ADAARN Cc1ncccc1[C@@H](C)O 162266126 344205645 /nfs/dbraw/zinc/20/56/45/344205645.db2.gz UGNWYUKGPPJQGB-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 ADAARN Cc1ncccc1[C@H](C)O 162266229 344205967 /nfs/dbraw/zinc/20/59/67/344205967.db2.gz UGNWYUKGPPJQGB-ZETCQYMHSA-N 0 0 137.182 1.443 50 0 ADAARN C[C@H](c1cc(N)on1)C1CC1 163680023 344226579 /nfs/dbraw/zinc/22/65/79/344226579.db2.gz RULFBUJWNSVRSE-YFKPBYRVSA-N 0 0 152.197 1.770 50 0 in-vitro ADAARN Cc1ccc(F)cc1Cn1cncn1 163943555 344233844 /nfs/dbraw/zinc/23/38/44/344233844.db2.gz RAUYJSUKSNYHRC-UHFFFAOYSA-N 0 0 191.209 1.774 50 0 ADAARN C=CC(=O)N[C@@H]1CCOC(C)(C)C1 163988724 344234522 /nfs/dbraw/zinc/23/45/22/344234522.db2.gz DTJCXFAVRGSZMG-MRVPVSSYSA-N 0 0 183.251 1.246 50 0 ADAARN CCN(C)C(=O)N1CCCCCC1 164330353 344241717 /nfs/dbraw/zinc/24/17/17/344241717.db2.gz AXWPFGSANXTHSS-UHFFFAOYSA-N 0 0 184.283 1.934 50 0 ADAARN COc1ccccc1N1CCC1=O 164448032 344245078 /nfs/dbraw/zinc/24/50/78/344245078.db2.gz UORWPQHDJKTVNA-UHFFFAOYSA-N 0 0 177.203 1.432 50 0 ADAARN C[C@@H](CO)N(C)c1ccc(F)cn1 164518133 344246351 /nfs/dbraw/zinc/24/63/51/344246351.db2.gz PRGXDPGKVOXCFP-ZETCQYMHSA-N 0 0 184.214 1.038 50 0 ADAARN CC(C)OC(=O)c1ccc(F)cn1 164604641 344247712 /nfs/dbraw/zinc/24/77/12/344247712.db2.gz WHVLRUBYLHVRPJ-UHFFFAOYSA-N 0 0 183.182 1.786 50 0 ADAARN C[C@@H]1CNS(=O)(=O)c2ccccc21 165312083 344261785 /nfs/dbraw/zinc/26/17/85/344261785.db2.gz ILFFXZAFQGWLCO-SSDOTTSWSA-N 0 0 197.259 1.082 50 0 ADAARN Cc1cc(F)c(F)c(CO)c1 165376843 344263062 /nfs/dbraw/zinc/26/30/62/344263062.db2.gz KMVLLWBMWSEHGV-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 ADAARN COc1cc(N)cc(Cl)c1OC 165509492 344265568 /nfs/dbraw/zinc/26/55/68/344265568.db2.gz WKUJGLJEEHTCAX-UHFFFAOYSA-N 0 0 187.626 1.939 50 0 ADAARN Cc1cc(C)n(Cc2cc(C)[nH]n2)n1 165659611 344267259 /nfs/dbraw/zinc/26/72/59/344267259.db2.gz CRQOUESQZJGSEM-UHFFFAOYSA-N 0 0 190.250 1.580 50 0 ADAARN Cc1nn(C)c2cnccc12 166235659 344276886 /nfs/dbraw/zinc/27/68/86/344276886.db2.gz LDCXTJREXXIORX-UHFFFAOYSA-N 0 0 147.181 1.277 50 0 ADAARN CC(C)[C@@H]1CNC(=O)[C@@H]1C 166278688 344277770 /nfs/dbraw/zinc/27/77/70/344277770.db2.gz LCKHPPVHKXVSQY-RQJHMYQMSA-N 0 0 141.214 1.025 50 0 ADAARN C[C@H](CO)CC(F)F 166591372 344284813 /nfs/dbraw/zinc/28/48/13/344284813.db2.gz NMYLISNJHOJHAB-BYPYZUCNSA-N 0 0 124.130 1.270 50 0 ADAARN COc1cc(C)ncc1O 166657494 344286657 /nfs/dbraw/zinc/28/66/57/344286657.db2.gz KAKCCPPCPLMKQH-UHFFFAOYSA-N 0 0 139.154 1.104 50 0 ADAARN CN(C(=O)C1CC1)[C@H]1CCCC[C@H]1O 166796063 344289008 /nfs/dbraw/zinc/28/90/08/344289008.db2.gz TXSKTJGREUKWHY-VHSXEESVSA-N 0 0 197.278 1.158 50 0 ADAARN CN(C(=O)C1CC1)[C@H]1CCCC[C@@H]1O 166795869 344289195 /nfs/dbraw/zinc/28/91/95/344289195.db2.gz TXSKTJGREUKWHY-UWVGGRQHSA-N 0 0 197.278 1.158 50 0 ADAARN CN(C(=O)C1CC1)[C@@H]1CCCC[C@H]1O 166795962 344289381 /nfs/dbraw/zinc/28/93/81/344289381.db2.gz TXSKTJGREUKWHY-NXEZZACHSA-N 0 0 197.278 1.158 50 0 ADAARN CN(C(=O)C1CC1)[C@@H]1CCCC[C@@H]1O 166795779 344289394 /nfs/dbraw/zinc/28/93/94/344289394.db2.gz TXSKTJGREUKWHY-ZJUUUORDSA-N 0 0 197.278 1.158 50 0 ADAARN Cc1ncccc1NC1CC1 166862529 344291244 /nfs/dbraw/zinc/29/12/44/344291244.db2.gz UEZHIZOPPNDAOQ-UHFFFAOYSA-N 0 0 148.209 1.964 50 0 ADAARN C[C@H](CC(N)=O)c1ccc(N)cc1 166911982 344292654 /nfs/dbraw/zinc/29/26/54/344292654.db2.gz ZMSLSAHYZXDIEF-SSDOTTSWSA-N 0 0 178.235 1.248 50 0 ADAARN C[C@@H](CC(N)=O)c1ccc(N)cc1 166911874 344292733 /nfs/dbraw/zinc/29/27/33/344292733.db2.gz ZMSLSAHYZXDIEF-ZETCQYMHSA-N 0 0 178.235 1.248 50 0 ADAARN COC(=O)c1c(O)ccc2ncoc12 167089240 344296824 /nfs/dbraw/zinc/29/68/24/344296824.db2.gz MQCNSLUZBIIJIR-UHFFFAOYSA-N 0 0 193.158 1.320 50 0 ADAARN COc1cc(F)c(F)c(OC)c1 167218327 344300248 /nfs/dbraw/zinc/30/02/48/344300248.db2.gz ARPJOGRUHLMGCW-UHFFFAOYSA-N 0 0 174.146 1.982 50 0 ADAARN C/C(=C/CO)C(C)C 167243827 344300717 /nfs/dbraw/zinc/30/07/17/344300717.db2.gz UFZFIJQVBUIVBK-DAXSKMNVSA-N 0 0 114.188 1.581 50 0 ADAARN OCc1cccc(OC(F)F)n1 167317436 344302294 /nfs/dbraw/zinc/30/22/94/344302294.db2.gz XCYVPSNADNRFPM-UHFFFAOYSA-N 0 0 175.134 1.175 50 0 ADAARN Cc1ncoc1Br 167467684 344305988 /nfs/dbraw/zinc/30/59/88/344305988.db2.gz YEENPJFQTCNAHQ-UHFFFAOYSA-N 0 0 161.986 1.746 50 0 ADAARN Nc1c(CO)ccc2ccccc12 167909753 344316494 /nfs/dbraw/zinc/31/64/94/344316494.db2.gz BTBVJJUAEXXYAY-UHFFFAOYSA-N 0 0 173.215 1.914 50 0 ADAARN C[C@@H]1C[C@@H](C)CN(C#N)C1 168159264 344322056 /nfs/dbraw/zinc/32/20/56/344322056.db2.gz YKEIKOPKKLMDGP-HTQZYQBOSA-N 0 0 138.214 1.445 50 0 ADAARN C[C@H]1C[C@H](C)CN(C#N)C1 168159167 344322068 /nfs/dbraw/zinc/32/20/68/344322068.db2.gz YKEIKOPKKLMDGP-YUMQZZPRSA-N 0 0 138.214 1.445 50 0 ADAARN C[C@H]1C[C@@H](C)CN(C#N)C1 168159068 344322307 /nfs/dbraw/zinc/32/23/07/344322307.db2.gz YKEIKOPKKLMDGP-OCAPTIKFSA-N 0 0 138.214 1.445 50 0 ADAARN CC(C)CN(C)C#N 168163144 344322750 /nfs/dbraw/zinc/32/27/50/344322750.db2.gz NKRCSQBPXBOCRE-UHFFFAOYSA-N 0 0 112.176 1.055 50 0 ADAARN CC1(C)C[C@H](O)c2c(O)cccc2O1 168193546 344324090 /nfs/dbraw/zinc/32/40/90/344324090.db2.gz CRULODLPSXBZGL-QMMMGPOBSA-N 0 0 194.230 1.987 50 0 ADAARN N#CN1C[C@H]2CCC[C@H]2C1 168226901 344326013 /nfs/dbraw/zinc/32/60/13/344326013.db2.gz ZLVVFRIBIFKKIV-OCAPTIKFSA-N 0 0 136.198 1.199 50 0 ADAARN Cc1c(F)cc(CO)cc1F 168359562 344329295 /nfs/dbraw/zinc/32/92/95/344329295.db2.gz VPZGPFNDJKYPCY-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 ADAARN CCOc1ccc(C=O)c([N+](=O)[O-])c1 168428370 344330901 /nfs/dbraw/zinc/33/09/01/344330901.db2.gz YQSNFZKBCRTUKB-UHFFFAOYSA-N 0 0 195.174 1.806 50 0 ADAARN O=C(Nc1cc(Cl)ncn1)C1CC1 168544022 344332467 /nfs/dbraw/zinc/33/24/67/344332467.db2.gz BUSFZLOJJZRCQJ-UHFFFAOYSA-N 0 0 197.625 1.479 50 0 ADAARN Cc1nc(N)c2cccc(F)c2n1 168616329 344333396 /nfs/dbraw/zinc/33/33/96/344333396.db2.gz MFJBYNMXHFSXRV-UHFFFAOYSA-N 0 0 177.182 1.660 50 0 ADAARN CCc1cc(N)ccc1C(=O)OC 168926359 344339865 /nfs/dbraw/zinc/33/98/65/344339865.db2.gz GUDJDBHCUBLRBQ-UHFFFAOYSA-N 0 0 179.219 1.618 50 0 ADAARN Cn1cc(C(N)=O)c(C(F)(F)F)c1 168991010 344342018 /nfs/dbraw/zinc/34/20/18/344342018.db2.gz ZKMKMMLDHPBJEA-UHFFFAOYSA-N 0 0 192.140 1.143 50 0 ADAARN CC1CCC2(CC1)NC(=S)NC2=O 169009476 344342420 /nfs/dbraw/zinc/34/24/20/344342420.db2.gz FFWYDBHZOHVJIP-UHFFFAOYSA-N 0 0 198.291 1.351 50 0 ADAARN CCOC(=O)c1ccnc(CC)c1 169219343 344349024 /nfs/dbraw/zinc/34/90/24/344349024.db2.gz SEGWFGBGQPUZSD-UHFFFAOYSA-N 0 0 179.219 1.821 50 0 ADAARN Fc1ccccc1-c1nnco1 169239414 344349317 /nfs/dbraw/zinc/34/93/17/344349317.db2.gz IIHYMHNZQMPNNH-UHFFFAOYSA-N 0 0 164.139 1.876 50 0 ADAARN CC[C@H](C)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 169616489 344351361 /nfs/dbraw/zinc/35/13/61/344351361.db2.gz VFUSLWYDMLQHQH-RRKCRQDMSA-N 0 0 189.280 1.148 50 0 ADAARN CC[C@H](C)[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 169616491 344351434 /nfs/dbraw/zinc/35/14/34/344351434.db2.gz VFUSLWYDMLQHQH-XVMARJQXSA-N 0 0 189.280 1.148 50 0 ADAARN C[Si](C)(C)[C@@H]1C[C@H]1CO 169829408 344352645 /nfs/dbraw/zinc/35/26/45/344352645.db2.gz FKCOVGABXBBJBY-NKWVEPMBSA-N 0 0 144.290 1.707 50 0 ADAARN Cc1cc(O)cc(=O)n1C1CCCC1 170626165 344354101 /nfs/dbraw/zinc/35/41/01/344354101.db2.gz QWNYWHHIWJZUSN-UHFFFAOYSA-N 0 0 193.246 1.977 50 0 ADAARN Cc1cc(O)cc(=O)n1CC(C)C 170626166 344354177 /nfs/dbraw/zinc/35/41/77/344354177.db2.gz HOOFJUKQBXJLRB-UHFFFAOYSA-N 0 0 181.235 1.518 50 0 ADAARN C[Si](C)(C)c1cccc(O)c1 195760962 344354877 /nfs/dbraw/zinc/35/48/77/344354877.db2.gz ZZSAAXNTJKNMDX-UHFFFAOYSA-N 0 0 166.296 1.937 50 0 ADAARN O=C1OCOc2ccc(F)cc21 196082943 344355406 /nfs/dbraw/zinc/35/54/06/344355406.db2.gz IBOKGRWCEJHDCQ-UHFFFAOYSA-N 0 0 168.123 1.332 50 0 ADAARN O=C(CCCCCO)N1CCCCC1 196229944 344356707 /nfs/dbraw/zinc/35/67/07/344356707.db2.gz YJLPLWVTRRXHKD-UHFFFAOYSA-N 0 0 199.294 1.552 50 0 ADAARN COC(=O)[C@@]1(C)CCC=CO1 196422570 344357368 /nfs/dbraw/zinc/35/73/68/344357368.db2.gz XAAVJULVJSUCIO-MRVPVSSYSA-N 0 0 156.181 1.242 50 0 ADAARN COC(=O)[C@]1(C)CCC=CO1 196422577 344357383 /nfs/dbraw/zinc/35/73/83/344357383.db2.gz XAAVJULVJSUCIO-QMMMGPOBSA-N 0 0 156.181 1.242 50 0 ADAARN COC(=O)CC[C@H](C)CC(C)=O 196669401 344358351 /nfs/dbraw/zinc/35/83/51/344358351.db2.gz ANUTUOGPBVZSJE-ZETCQYMHSA-N 0 0 172.224 1.555 50 0 ADAARN OCC12CCC(O)(CC1)CC2 196667649 344358356 /nfs/dbraw/zinc/35/83/56/344358356.db2.gz SLPTVDBWTSIOKW-UHFFFAOYSA-N 0 0 156.225 1.064 50 0 ADAARN COC(=O)CC[C@@H](C)CC(C)=O 196669412 344358370 /nfs/dbraw/zinc/35/83/70/344358370.db2.gz ANUTUOGPBVZSJE-SSDOTTSWSA-N 0 0 172.224 1.555 50 0 ADAARN COC(=O)c1c(C(C)C)n[nH]c1C 196734158 344358901 /nfs/dbraw/zinc/35/89/01/344358901.db2.gz RGWSCPIZOATVLA-UHFFFAOYSA-N 0 0 182.223 1.628 50 0 ADAARN CC1(C)C(=O)N[C@H]1c1cccs1 196740010 344358924 /nfs/dbraw/zinc/35/89/24/344358924.db2.gz CNENNOKFMPWWOB-ZETCQYMHSA-N 0 0 181.260 1.945 50 0 ADAARN Cc1cccc(C2(CO)COC2)c1 198856478 344360566 /nfs/dbraw/zinc/36/05/66/344360566.db2.gz JHHLBCNREXNAPI-UHFFFAOYSA-N 0 0 178.231 1.255 50 0 ADAARN OCC/C=C\Br 198869783 344360628 /nfs/dbraw/zinc/36/06/28/344360628.db2.gz HWSVHRDXHIRTMJ-IWQZZHSRSA-N 0 0 151.003 1.277 50 0 ADAARN C[C@@H](O)c1cccc(C=O)c1 200904619 344363828 /nfs/dbraw/zinc/36/38/28/344363828.db2.gz CFIXBVCCQDUDPW-SSDOTTSWSA-N 0 0 150.177 1.552 50 0 ADAARN Cc1ncc(F)cc1CO 201238560 344364626 /nfs/dbraw/zinc/36/46/26/344364626.db2.gz CASOFZLKOLSCJL-UHFFFAOYSA-N 0 0 141.145 1.021 50 0 in-vitro ADAARN Cc1cc(O)cc(F)c1F 201293556 344364630 /nfs/dbraw/zinc/36/46/30/344364630.db2.gz QYARGBOFWYQLIQ-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 ADAARN CCO/C=C(\C)C(=O)OC 201549535 344365442 /nfs/dbraw/zinc/36/54/42/344365442.db2.gz RKFXXSSAWMKITB-AATRIKPKSA-N 0 0 144.170 1.100 50 0 ADAARN Nc1cccc2c(F)cncc12 201507569 344365666 /nfs/dbraw/zinc/36/56/66/344365666.db2.gz UCWBARZJJJUCDA-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN CN1Cc2c(Cl)ncnc2NC1=O 201804902 344366197 /nfs/dbraw/zinc/36/61/97/344366197.db2.gz NCMFZRZYZQHSPI-UHFFFAOYSA-N 0 0 198.613 1.107 50 0 in-vitro ADAARN c1cnc(-c2cocn2)cn1 202007902 344366231 /nfs/dbraw/zinc/36/62/31/344366231.db2.gz URLSJXFRMGKQQZ-UHFFFAOYSA-N 0 0 147.137 1.132 50 0 ADAARN C[C@@H](O)c1cccc(F)n1 201797620 344366259 /nfs/dbraw/zinc/36/62/59/344366259.db2.gz SGJMGFWPOYBAOH-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 ADAARN O=C1CCc2c(Cl)ccnc21 202030746 344366586 /nfs/dbraw/zinc/36/65/86/344366586.db2.gz ODHADRGYOBBLGF-UHFFFAOYSA-N 0 0 167.595 1.864 50 0 in-vitro ADAARN Nc1nnccc1C(F)(F)F 202306884 344366852 /nfs/dbraw/zinc/36/68/52/344366852.db2.gz GVGRCXJNIFKXBR-UHFFFAOYSA-N 0 0 163.102 1.078 50 0 ADAARN CCOC(=O)C=C(N)CC(C)C 202886393 344367739 /nfs/dbraw/zinc/36/77/39/344367739.db2.gz RZDLVKJNKZTMKU-VURMDHGXSA-N 0 0 171.240 1.438 50 0 ADAARN CC(C)(C)Nc1ccc(C(N)=O)cc1 202821991 344367767 /nfs/dbraw/zinc/36/77/67/344367767.db2.gz XWLVKAQEHXFETO-UHFFFAOYSA-N 0 0 192.262 1.996 50 0 ADAARN CCOC(=O)c1n[nH]c2c1CSC2 204395782 344369649 /nfs/dbraw/zinc/36/96/49/344369649.db2.gz PFPLEZDQDVYKCZ-UHFFFAOYSA-N 0 0 198.247 1.333 50 0 in-vitro ADAARN Cc1c[nH]c2nccc(N)c12 206022831 344375072 /nfs/dbraw/zinc/37/50/72/344375072.db2.gz MSPDBEMMMAWEQM-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN Cc1cc(Cl)nc2[nH]cnc12 206021884 344375186 /nfs/dbraw/zinc/37/51/86/344375186.db2.gz RXNPGJXAAMFJJW-UHFFFAOYSA-N 0 0 167.599 1.920 50 0 ADAARN C[C@H](Cc1ccoc1)NC(=O)C1CC1 206660951 344375564 /nfs/dbraw/zinc/37/55/64/344375564.db2.gz MWZBHEYBSDBHAA-MRVPVSSYSA-N 0 0 193.246 1.737 50 0 ADAARN Cc1cc(O)cnc1OC(C)C 208359817 344376701 /nfs/dbraw/zinc/37/67/01/344376701.db2.gz VYEWEJJXLFTHQQ-UHFFFAOYSA-N 0 0 167.208 1.883 50 0 in-vitro ADAARN CC1(C)[C@@H]([NH3+])C[C@@H]1CCC(=O)[O-] 211156462 344377353 /nfs/dbraw/zinc/37/73/53/344377353.db2.gz IFSZZMXHEGRJAQ-BQBZGAKWSA-N 0 0 171.240 1.225 50 0 ADAARN CC1(C)[C@@H]([NH3+])C[C@H]1CCC(=O)[O-] 211156409 344377563 /nfs/dbraw/zinc/37/75/63/344377563.db2.gz IFSZZMXHEGRJAQ-RQJHMYQMSA-N 0 0 171.240 1.225 50 0 ADAARN Cc1cc(C(=O)[O-])c(O)c(C)[nH+]1 211524216 344378329 /nfs/dbraw/zinc/37/83/29/344378329.db2.gz HMUZXOCYGAVFIY-UHFFFAOYSA-N 0 0 167.164 1.102 50 0 ADAARN CC(=O)CSCCF 211689871 344378599 /nfs/dbraw/zinc/37/85/99/344378599.db2.gz UQJVHHMGAQLUQY-UHFFFAOYSA-N 0 0 136.191 1.278 50 0 ADAARN CCc1ccc(C(C)=O)cn1 211843261 344379009 /nfs/dbraw/zinc/37/90/09/344379009.db2.gz KRIWTLNXGHIQDF-UHFFFAOYSA-N 0 0 149.193 1.847 50 0 ADAARN Nc1cccc(C(F)F)n1 211794520 344379019 /nfs/dbraw/zinc/37/90/19/344379019.db2.gz YAVWHAMGXOMEMK-UHFFFAOYSA-N 0 0 144.124 1.601 50 0 ADAARN Cc1cc(O)c(F)cc1F 211794188 344379169 /nfs/dbraw/zinc/37/91/69/344379169.db2.gz PIZJQSMUUZODED-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 ADAARN COc1ccc(O)c(OC)c1F 212507631 344379887 /nfs/dbraw/zinc/37/98/87/344379887.db2.gz PPHMYTNJQUISDC-UHFFFAOYSA-N 0 0 172.155 1.549 50 0 ADAARN Fc1n[nH]cc1Br 212201581 344379944 /nfs/dbraw/zinc/37/99/44/344379944.db2.gz DSMSQFNGAMOGCW-UHFFFAOYSA-N 0 0 164.965 1.311 50 0 in-vitro ADAARN O=C([O-])c1cncn1CC1CCC1 212858969 344380254 /nfs/dbraw/zinc/38/02/54/344380254.db2.gz LELUOHZZWKWCLT-UHFFFAOYSA-N 0 0 180.207 1.381 50 0 ADAARN [NH3+]Cc1cc2cc(F)ccc2cn1 212653389 344380343 /nfs/dbraw/zinc/38/03/43/344380343.db2.gz OGXADRKMBNNENK-UHFFFAOYSA-N 0 0 176.194 1.833 50 0 ADAARN CC(C)(O)c1cccc2c1CCN2 212722160 344380396 /nfs/dbraw/zinc/38/03/96/344380396.db2.gz FPWHSXUIHNHIGO-UHFFFAOYSA-N 0 0 177.247 1.882 50 0 ADAARN COc1ccc(F)c2c1CC[NH2+]C2 212920429 344380439 /nfs/dbraw/zinc/38/04/39/344380439.db2.gz IDCHMKAAQHKBAF-UHFFFAOYSA-N 0 0 181.210 1.480 50 0 ADAARN Nc1ccn(C2CCSCC2)n1 213090067 344380796 /nfs/dbraw/zinc/38/07/96/344380796.db2.gz LHGYKPZLUPKCKU-UHFFFAOYSA-N 0 0 183.280 1.533 50 0 ADAARN CNC(=O)NC1CCC(F)(F)CC1 213417918 344381401 /nfs/dbraw/zinc/38/14/01/344381401.db2.gz OJUPYVIJJBUXHW-UHFFFAOYSA-N 0 0 192.209 1.493 50 0 ADAARN N#Cc1c(Cl)nnc2c1CCCC2 213581515 344381709 /nfs/dbraw/zinc/38/17/09/344381709.db2.gz YHRUVIJHAZRXCJ-UHFFFAOYSA-N 0 0 193.637 1.880 50 0 ADAARN COc1cc(C=O)c(F)cc1C 213921127 344381951 /nfs/dbraw/zinc/38/19/51/344381951.db2.gz PTVFMGRDQFDCMJ-UHFFFAOYSA-N 0 0 168.167 1.955 50 0 ADAARN Cn1nc(Br)cc1Cl 213898550 344382083 /nfs/dbraw/zinc/38/20/83/344382083.db2.gz ZHRZVUUIAZZQRD-UHFFFAOYSA-N 0 0 195.447 1.836 50 0 ADAARN COC(=O)c1c(Cl)ccnc1C 214888640 344383532 /nfs/dbraw/zinc/38/35/32/344383532.db2.gz PMWJYAHNDINWIY-UHFFFAOYSA-N 0 0 185.610 1.830 50 0 ADAARN Cc1cc(O)c(C=O)cc1F 214879900 344383536 /nfs/dbraw/zinc/38/35/36/344383536.db2.gz LLHKBQUZWJJWHH-UHFFFAOYSA-N 0 0 154.140 1.652 50 0 ADAARN OC[C@H]1CCC[C@H](C(F)(F)F)N1 215085851 344385674 /nfs/dbraw/zinc/38/56/74/344385674.db2.gz PUEGOKLWMVVZFX-PHDIDXHHSA-N 0 0 183.173 1.052 50 0 in-vitro ADAARN OC[C@@H]1CCC[C@@H](C(F)(F)F)N1 215085803 344385778 /nfs/dbraw/zinc/38/57/78/344385778.db2.gz PUEGOKLWMVVZFX-WDSKDSINSA-N 0 0 183.173 1.052 50 0 in-vitro ADAARN OC[C@H]1CCC[C@@H](C(F)(F)F)N1 215085762 344385797 /nfs/dbraw/zinc/38/57/97/344385797.db2.gz PUEGOKLWMVVZFX-RITPCOANSA-N 0 0 183.173 1.052 50 0 in-vitro ADAARN OC[C@@H]1CCC[C@H](C(F)(F)F)N1 215085900 344385993 /nfs/dbraw/zinc/38/59/93/344385993.db2.gz PUEGOKLWMVVZFX-NTSWFWBYSA-N 0 0 183.173 1.052 50 0 in-vitro ADAARN [NH3+]Cc1c(F)ccc2[nH]ccc12 215598123 344390185 /nfs/dbraw/zinc/39/01/85/344390185.db2.gz XXVSEWJCWRCTFG-UHFFFAOYSA-N 0 0 164.183 1.766 50 0 ADAARN CCn1nc(C)nc1Br 215645452 344390436 /nfs/dbraw/zinc/39/04/36/344390436.db2.gz ZKXNTLIIWBGSFM-UHFFFAOYSA-N 0 0 190.044 1.369 50 0 in-vitro ADAARN COc1cc(Cl)cc(O)c1C=O 216138786 344395032 /nfs/dbraw/zinc/39/50/32/344395032.db2.gz SUWIKBDAVNNQSD-UHFFFAOYSA-N 0 0 186.594 1.867 50 0 ADAARN OCC1CC(C2CC2)C1 216126341 344395036 /nfs/dbraw/zinc/39/50/36/344395036.db2.gz VDMZWKKVXGYAMU-UHFFFAOYSA-N 0 0 126.199 1.415 50 0 ADAARN C[C@H]([NH3+])C[C@@H](C)C[C@@H](C)C(=O)[O-] 216338185 344396514 /nfs/dbraw/zinc/39/65/14/344396514.db2.gz AJQBGZWGIBGLFK-RNJXMRFFSA-N 0 0 173.256 1.471 50 0 ADAARN Cc1ccc(C(C)(C)O)cc1N 216638710 344398612 /nfs/dbraw/zinc/39/86/12/344398612.db2.gz RXJDOCSCABAOBN-UHFFFAOYSA-N 0 0 165.236 1.805 50 0 in-vitro ADAARN C[C@H](O)Cn1nccc1C(F)(F)F 216702285 344399005 /nfs/dbraw/zinc/39/90/05/344399005.db2.gz QKJPJHYJGQYIBG-YFKPBYRVSA-N 0 0 194.156 1.283 50 0 ADAARN O=Cc1ccn(-c2ccc(F)cn2)n1 216805295 344399087 /nfs/dbraw/zinc/39/90/87/344399087.db2.gz KQFKPRKCARUNAF-UHFFFAOYSA-N 0 0 191.165 1.219 50 0 ADAARN COc1cccc2c(CO)ccnc12 217015077 344400480 /nfs/dbraw/zinc/40/04/80/344400480.db2.gz XHFBPERDNXQNLD-UHFFFAOYSA-N 0 0 189.214 1.736 50 0 ADAARN Cn1c(=O)sc2ccc(N)cc21 217403385 344401161 /nfs/dbraw/zinc/40/11/61/344401161.db2.gz HHAQCRFESSVDBG-UHFFFAOYSA-N 0 0 180.232 1.182 50 0 ADAARN CNc1ncnc(Cl)c1Cl 218713584 344415144 /nfs/dbraw/zinc/41/51/44/344415144.db2.gz NYGCWOGKTHMRHM-UHFFFAOYSA-N 0 0 178.022 1.825 50 0 ADAARN O=C1CC[C@@H](C(F)F)C1 219163189 344420498 /nfs/dbraw/zinc/42/04/98/344420498.db2.gz JGASSVCBOUDHJN-SCSAIBSYSA-N 0 0 134.125 1.621 50 0 ADAARN Nc1cncc2cc(F)ccc12 219353019 344422920 /nfs/dbraw/zinc/42/29/20/344422920.db2.gz PQXATVILFYAGBW-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN COc1cccc([C@H](O)CF)c1 219427113 344423551 /nfs/dbraw/zinc/42/35/51/344423551.db2.gz DQZYETDYEPKNBS-SECBINFHSA-N 0 0 170.183 1.698 50 0 ADAARN COc1cccc([C@@H](O)CF)c1 219427191 344424146 /nfs/dbraw/zinc/42/41/46/344424146.db2.gz DQZYETDYEPKNBS-VIFPVBQESA-N 0 0 170.183 1.698 50 0 ADAARN CCOC(=O)c1cccnc1C(C)=O 219705583 344427127 /nfs/dbraw/zinc/42/71/27/344427127.db2.gz RIQXKNANXXJUHS-UHFFFAOYSA-N 0 0 193.202 1.461 50 0 in-vitro ADAARN CCc1nc(OC)ccc1N 219780127 344428212 /nfs/dbraw/zinc/42/82/12/344428212.db2.gz ZKUMTRWQMFLGBD-UHFFFAOYSA-N 0 0 152.197 1.235 50 0 ADAARN COC(=O)c1cccc2nonc12 220212756 344431107 /nfs/dbraw/zinc/43/11/07/344431107.db2.gz YQSWAPPOVLNWGR-UHFFFAOYSA-N 0 0 178.147 1.009 50 0 in-vitro ADAARN CCOC(=O)C[C@H]1CCOC[C@@H]1F 220157088 344431137 /nfs/dbraw/zinc/43/11/37/344431137.db2.gz YCUPJUWZBXCTGH-SFYZADRCSA-N 0 0 190.214 1.314 50 0 ADAARN CC(C)(C)[C@H]1C[C@H]1CO 220229130 344431495 /nfs/dbraw/zinc/43/14/95/344431495.db2.gz YDZZGNVEEWKQCQ-BQBZGAKWSA-N 0 0 128.215 1.661 50 0 ADAARN CC(C)(C)[C@@H]1C[C@@H]1CO 220229010 344431509 /nfs/dbraw/zinc/43/15/09/344431509.db2.gz YDZZGNVEEWKQCQ-RNFRBKRXSA-N 0 0 128.215 1.661 50 0 ADAARN O=C(N1CCCCC1)n1cccn1 220321874 344432128 /nfs/dbraw/zinc/43/21/28/344432128.db2.gz RVUWRYIKKXZWFA-UHFFFAOYSA-N 0 0 179.223 1.337 50 0 ADAARN Oc1cnc2c(c1)CCCN2 220485253 344432741 /nfs/dbraw/zinc/43/27/41/344432741.db2.gz UXKQKKRFVMQLKU-UHFFFAOYSA-N 0 0 150.181 1.145 50 0 ADAARN CS(C)(=O)=Nc1cccc(N)c1 220419750 344432482 /nfs/dbraw/zinc/43/24/82/344432482.db2.gz ROMNREXXACAXTC-UHFFFAOYSA-N 0 0 184.264 1.628 50 0 ADAARN N=c1ncccn1Cc1ccccc1 220467607 344432499 /nfs/dbraw/zinc/43/24/99/344432499.db2.gz HSRVNTXNHCVCEG-UHFFFAOYSA-N 0 0 185.230 1.411 50 0 ADAARN Cc1cc(N)cc(F)n1 220983626 344436925 /nfs/dbraw/zinc/43/69/25/344436925.db2.gz PAGKNUKVUUSYPM-UHFFFAOYSA-N 0 0 126.134 1.111 50 0 ADAARN O=Cc1ccnn1C1CCOCC1 221289522 344441084 /nfs/dbraw/zinc/44/10/84/344441084.db2.gz WXSYTSCDKVCKGW-UHFFFAOYSA-N 0 0 180.207 1.047 50 0 ADAARN Cc1cccc([C@]23C[C@H]2COC3=O)c1 221779506 344446202 /nfs/dbraw/zinc/44/62/02/344446202.db2.gz BQCIMXVLHZHNQF-CMPLNLGQSA-N 0 0 188.226 1.810 50 0 ADAARN CON(C)C(=O)c1ccsc1C 222406380 344451854 /nfs/dbraw/zinc/45/18/54/344451854.db2.gz KQKAZNKMCDSPGG-UHFFFAOYSA-N 0 0 185.248 1.690 50 0 ADAARN Cc1cnn(C(=O)N2CCCCC2)c1 222552031 344452811 /nfs/dbraw/zinc/45/28/11/344452811.db2.gz OSNDHJDVIJJVOE-UHFFFAOYSA-N 0 0 193.250 1.646 50 0 ADAARN OCC1CCC(C2OCCO2)CC1 223304718 344459260 /nfs/dbraw/zinc/45/92/60/344459260.db2.gz GADYOHIIGSIHBE-UHFFFAOYSA-N 0 0 186.251 1.158 50 0 in-vitro ADAARN COC(OC)c1cc(C=O)ccn1 223696605 344461680 /nfs/dbraw/zinc/46/16/80/344461680.db2.gz LNRAREFLIWNDPM-UHFFFAOYSA-N 0 0 181.191 1.186 50 0 ADAARN CC(=O)C(C)(C)C(F)F 223780185 344463716 /nfs/dbraw/zinc/46/37/16/344463716.db2.gz UDZHGMYHOSYFFC-UHFFFAOYSA-N 0 0 136.141 1.867 50 0 ADAARN COC1CC(C(C)=O)C1 223795678 344463866 /nfs/dbraw/zinc/46/38/66/344463866.db2.gz AWUNMVJFCFYSBK-UHFFFAOYSA-N 0 0 128.171 1.000 50 0 ADAARN NC(=O)Cc1cc(F)c(F)cc1F 224017464 344465178 /nfs/dbraw/zinc/46/51/78/344465178.db2.gz UVGCUCSSBZWAFK-UHFFFAOYSA-N 0 0 189.136 1.132 50 0 ADAARN CC1(C)CC[C@@H](CO)CO1 224148085 344466336 /nfs/dbraw/zinc/46/63/36/344466336.db2.gz CPDLBOILZQRZEX-ZETCQYMHSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN CC1(C)CC[C@H](CO)CO1 224148032 344466533 /nfs/dbraw/zinc/46/65/33/344466533.db2.gz CPDLBOILZQRZEX-SSDOTTSWSA-N 0 0 144.214 1.184 50 0 in-vitro ADAARN COC(=O)c1nccc(C(F)F)n1 224187106 344467049 /nfs/dbraw/zinc/46/70/49/344467049.db2.gz ZHYSCSBYNOJUTN-UHFFFAOYSA-N 0 0 188.133 1.201 50 0 ADAARN COc1ccccc1[S@@](C)(=N)=O 224349280 344468009 /nfs/dbraw/zinc/46/80/09/344468009.db2.gz BSTGEFDBACVVDH-LBPRGKRZSA-N 0 0 185.248 1.731 50 0 ADAARN COc1ccccc1[S@](C)(=N)=O 224349315 344468050 /nfs/dbraw/zinc/46/80/50/344468050.db2.gz BSTGEFDBACVVDH-GFCCVEGCSA-N 0 0 185.248 1.731 50 0 ADAARN CCOC(=O)CC(=O)C(C)(F)F 224562587 344470510 /nfs/dbraw/zinc/47/05/10/344470510.db2.gz WRSWARHQCMVKFP-UHFFFAOYSA-N 0 0 180.150 1.164 50 0 ADAARN COC(=O)c1ncc2ccccc2n1 224681984 344471895 /nfs/dbraw/zinc/47/18/95/344471895.db2.gz RXEQRGJSVWMYBS-UHFFFAOYSA-N 0 0 188.186 1.416 50 0 in-vitro ADAARN Cc1cc(F)c(F)c(C(N)=O)c1 224725227 344472290 /nfs/dbraw/zinc/47/22/90/344472290.db2.gz CKGSPXRNVWMJNX-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 ADAARN CO[C@@H]1CC(=O)CCC1(C)C 224844944 344473345 /nfs/dbraw/zinc/47/33/45/344473345.db2.gz IXJOSINSXZYFIO-MRVPVSSYSA-N 0 0 156.225 1.781 50 0 ADAARN CO[C@H]1CC(=O)CCC1(C)C 224844895 344473503 /nfs/dbraw/zinc/47/35/03/344473503.db2.gz IXJOSINSXZYFIO-QMMMGPOBSA-N 0 0 156.225 1.781 50 0 ADAARN Cc1nc(-c2ccsc2)cc(=O)[nH]1 224801975 344473769 /nfs/dbraw/zinc/47/37/69/344473769.db2.gz NNNMJJVYAMIBRD-UHFFFAOYSA-N 0 0 192.243 1.807 50 0 ADAARN CC(C)(C)OC(=O)n1ccccc1=O 224937787 344474794 /nfs/dbraw/zinc/47/47/94/344474794.db2.gz RKUVHEXFZZRQRR-UHFFFAOYSA-N 0 0 195.218 1.632 50 0 ADAARN O=C1CCC(n2cccn2)CC1 225290412 344479561 /nfs/dbraw/zinc/47/95/61/344479561.db2.gz ICBCZKSSFUDQNY-UHFFFAOYSA-N 0 0 164.208 1.567 50 0 ADAARN Cc1cc(N)nc2cccnc12 225393408 344480274 /nfs/dbraw/zinc/48/02/74/344480274.db2.gz SXHWPJIVPMKZBW-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 ADAARN OCC[C@H]1CCc2ccccc2N1 225394360 344481021 /nfs/dbraw/zinc/48/10/21/344481021.db2.gz XYKHXADEXVAGSF-SNVBAGLBSA-N 0 0 177.247 1.796 50 0 ADAARN OCC[C@H]1CC1(Cl)Cl 225460432 344481760 /nfs/dbraw/zinc/48/17/60/344481760.db2.gz GGTCCRWEOQFXIR-BYPYZUCNSA-N 0 0 155.024 1.563 50 0 ADAARN OCC[C@@H]1CC1(Cl)Cl 225460477 344481769 /nfs/dbraw/zinc/48/17/69/344481769.db2.gz GGTCCRWEOQFXIR-SCSAIBSYSA-N 0 0 155.024 1.563 50 0 ADAARN O=c1ccc(Br)c[nH]1 226064245 344492061 /nfs/dbraw/zinc/49/20/61/344492061.db2.gz ZJKISIBCMXLBAT-UHFFFAOYSA-N 0 0 173.997 1.266 50 0 ADAARN OCc1cc(F)ccc1OC(F)F 226194702 344494463 /nfs/dbraw/zinc/49/44/63/344494463.db2.gz LFRHLUOBUKCJPK-UHFFFAOYSA-N 0 0 192.136 1.919 50 0 in-vitro ADAARN CCc1ccc(O)c(-n2cnnc2)c1 226281252 344497667 /nfs/dbraw/zinc/49/76/67/344497667.db2.gz ZWXXRJONAZDZND-UHFFFAOYSA-N 0 0 189.218 1.535 50 0 ADAARN Fc1cc(N2CCOCC2)ccn1 227639501 344541031 /nfs/dbraw/zinc/54/10/31/344541031.db2.gz ALUCTPYLNUYQLL-UHFFFAOYSA-N 0 0 182.198 1.057 50 0 ADAARN CNc1ccnc(F)c1 227639762 344541475 /nfs/dbraw/zinc/54/14/75/344541475.db2.gz MUDHPAPTFFRFFY-UHFFFAOYSA-N 0 0 126.134 1.262 50 0 ADAARN Cc1cc2nc(N)oc2cc1F 228902725 344574406 /nfs/dbraw/zinc/57/44/06/344574406.db2.gz UCUIQGKAFVVCSF-UHFFFAOYSA-N 0 0 166.155 1.858 50 0 ADAARN Nc1ccc(F)cc1-c1cn[nH]c1 228984419 344578499 /nfs/dbraw/zinc/57/84/99/344578499.db2.gz REAXXVKRWYFTMF-UHFFFAOYSA-N 0 0 177.182 1.798 50 0 ADAARN Cc1cc(C)c(CO)c(C)n1 231542373 344654170 /nfs/dbraw/zinc/65/41/70/344654170.db2.gz XNHRGDXBBBYODI-UHFFFAOYSA-N 0 0 151.209 1.499 50 0 in-vitro ADAARN NC(=S)/C=C\N1CCCCC1 229791178 344616118 /nfs/dbraw/zinc/61/61/18/344616118.db2.gz NHLYVRKRKPAVPM-DAXSKMNVSA-N 0 0 170.281 1.272 50 0 ADAARN CC(C)c1conc1N 229856479 344618342 /nfs/dbraw/zinc/61/83/42/344618342.db2.gz KQTORQVUWILGQO-UHFFFAOYSA-N 0 0 126.159 1.380 50 0 ADAARN COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230110628 344626596 /nfs/dbraw/zinc/62/65/96/344626596.db2.gz SZSHRSFTBWQNMV-UYAYMFIHSA-N 0 0 188.226 1.704 50 0 ADAARN CC1=C[C@H](C)[C@@H]2C(=O)N[C@]2(C)C1 230109622 344626737 /nfs/dbraw/zinc/62/67/37/344626737.db2.gz GLKFDURQETVZTJ-QXFUBDJGSA-N 0 0 165.236 1.477 50 0 ADAARN Cc1cccc(OC[C@@H](C)O)n1 230535593 344636915 /nfs/dbraw/zinc/63/69/15/344636915.db2.gz OKHNFXAPDWEGQA-MRVPVSSYSA-N 0 0 167.208 1.150 50 0 ADAARN Cc1cccc(OC[C@H](C)O)n1 230535631 344636978 /nfs/dbraw/zinc/63/69/78/344636978.db2.gz OKHNFXAPDWEGQA-QMMMGPOBSA-N 0 0 167.208 1.150 50 0 ADAARN COc1cc(O)c(F)cc1F 230844307 344644338 /nfs/dbraw/zinc/64/43/38/344644338.db2.gz SQBBOHLRTWLMDL-UHFFFAOYSA-N 0 0 160.119 1.679 50 0 ADAARN Cc1ccc(F)c(F)c1C(N)=O 231374700 344652428 /nfs/dbraw/zinc/65/24/28/344652428.db2.gz FPMLCWSWIOGHLA-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 ADAARN NOCCCCCCCCCON 231456448 344653572 /nfs/dbraw/zinc/65/35/72/344653572.db2.gz GUFADEVUEQECSC-UHFFFAOYSA-N 0 0 190.287 1.498 50 0 ADAARN Cc1sc(C(=O)[O-])cc1C[NH3+] 232422512 344676374 /nfs/dbraw/zinc/67/63/74/344676374.db2.gz JRHRLFCRFGTJQI-UHFFFAOYSA-N 0 0 171.221 1.213 50 0 ADAARN CC(C)C[C@@H]1COCC[C@@H]1O 232624139 344686230 /nfs/dbraw/zinc/68/62/30/344686230.db2.gz NQUVYJCQYSHIJD-BDAKNGLRSA-N 0 0 158.241 1.430 50 0 ADAARN CC(C)C[C@H]1COCC[C@@H]1O 232634509 344686527 /nfs/dbraw/zinc/68/65/27/344686527.db2.gz NQUVYJCQYSHIJD-IUCAKERBSA-N 0 0 158.241 1.430 50 0 ADAARN CC(C)C[C@H]1COCC[C@H]1O 232634584 344686768 /nfs/dbraw/zinc/68/67/68/344686768.db2.gz NQUVYJCQYSHIJD-DTWKUNHWSA-N 0 0 158.241 1.430 50 0 ADAARN CCn1ncc(Cl)c1C(=O)OC 234207986 344715036 /nfs/dbraw/zinc/71/50/36/344715036.db2.gz OVZILRICQHMUJI-UHFFFAOYSA-N 0 0 188.614 1.343 50 0 ADAARN COc1cc(C)c(F)cc1N 234813385 344728324 /nfs/dbraw/zinc/72/83/24/344728324.db2.gz RVMPNVUFBLORRJ-UHFFFAOYSA-N 0 0 155.172 1.725 50 0 ADAARN Cc1cnn2c1N[C@H](C)CC2 235359134 344746166 /nfs/dbraw/zinc/74/61/66/344746166.db2.gz HFWXKJZJXPYDAE-SSDOTTSWSA-N 0 0 151.213 1.396 50 0 ADAARN Cc1cnn2c1N[C@@H](C)CC2 235642941 344761055 /nfs/dbraw/zinc/76/10/55/344761055.db2.gz HFWXKJZJXPYDAE-ZETCQYMHSA-N 0 0 151.213 1.396 50 0 ADAARN Cc1csc(C(=O)CN)c1Cl 235826319 344768109 /nfs/dbraw/zinc/76/81/09/344768109.db2.gz QNDNXCBIQHVBAO-UHFFFAOYSA-N 0 0 189.667 1.851 50 0 ADAARN Cc1nc(N)c2cccc(C)c2n1 235971671 344771150 /nfs/dbraw/zinc/77/11/50/344771150.db2.gz VMYCUDOESGZRKJ-UHFFFAOYSA-N 0 0 173.219 1.829 50 0 ADAARN O=Cc1c[nH]cc1Br 238051623 344792066 /nfs/dbraw/zinc/79/20/66/344792066.db2.gz YPHTZOJAYSPYBS-UHFFFAOYSA-N 0 0 173.997 1.590 50 0 ADAARN CC(C)(C(N)=O)c1cccc(F)c1 238104788 344793093 /nfs/dbraw/zinc/79/30/93/344793093.db2.gz FDKOFRPCRYMRCJ-UHFFFAOYSA-N 0 0 181.210 1.589 50 0 ADAARN CC(C)(CO)C1CCOCC1 238111347 344793636 /nfs/dbraw/zinc/79/36/36/344793636.db2.gz XMHGQVAEXZSGNL-UHFFFAOYSA-N 0 0 158.241 1.432 50 0 ADAARN CC(=O)c1ncc(Cl)cn1 238158627 344794317 /nfs/dbraw/zinc/79/43/17/344794317.db2.gz NITDGGLOEWJFEJ-UHFFFAOYSA-N 0 0 156.572 1.333 50 0 ADAARN CC1(C)OCCCC1=O 238171009 344794844 /nfs/dbraw/zinc/79/48/44/344794844.db2.gz RQVAYGSSHKKLQV-UHFFFAOYSA-N 0 0 128.171 1.145 50 0 ADAARN CC(C)(O)c1cccc(Cl)n1 238194615 344795243 /nfs/dbraw/zinc/79/52/43/344795243.db2.gz CRJQJYFRDWLMMN-UHFFFAOYSA-N 0 0 171.627 1.962 50 0 ADAARN CC1(C)C(=O)Nc2nc(Cl)ncc21 238194807 344795296 /nfs/dbraw/zinc/79/52/96/344795296.db2.gz ANLSHVHLNFEOSB-UHFFFAOYSA-N 0 0 197.625 1.360 50 0 ADAARN CC1(C)[C@H](CO)C1(F)F 238234802 344796564 /nfs/dbraw/zinc/79/65/64/344796564.db2.gz ATLLUQOQTZGXPK-BYPYZUCNSA-N 0 0 136.141 1.270 50 0 ADAARN CCOC(=O)c1cc(=O)[nH]cc1C 238259912 344797503 /nfs/dbraw/zinc/79/75/03/344797503.db2.gz GBLWZFJQXPSIAX-UHFFFAOYSA-N 0 0 181.191 1.272 50 0 ADAARN CCOC(=O)c1ccnc(C)c1OC 238269366 344798032 /nfs/dbraw/zinc/79/80/32/344798032.db2.gz OMKRVWBXQHRWLA-UHFFFAOYSA-N 0 0 195.218 1.575 50 0 in-vitro ADAARN CN(C)c1ccnc(Cl)c1C=O 238317945 344800228 /nfs/dbraw/zinc/80/02/28/344800228.db2.gz ZMVRFWZHWPWOER-UHFFFAOYSA-N 0 0 184.626 1.614 50 0 in-vitro ADAARN COC(=O)c1c(C)ccc2n[nH]cc12 238321136 344800550 /nfs/dbraw/zinc/80/05/50/344800550.db2.gz ZXPHSOOQQVFEEN-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 in-vitro ADAARN CN(C)c1ncnc(Cl)c1Cl 238323623 344800924 /nfs/dbraw/zinc/80/09/24/344800924.db2.gz AVISLJSTMDGSLX-UHFFFAOYSA-N 0 0 192.049 1.849 50 0 ADAARN COC(=O)c1ccnc2[nH]cc(C)c12 238324377 344800951 /nfs/dbraw/zinc/80/09/51/344800951.db2.gz SYOQVAIFYBSUHY-UHFFFAOYSA-N 0 0 190.202 1.658 50 0 ADAARN CCc1csc(F)n1 238326402 344800975 /nfs/dbraw/zinc/80/09/75/344800975.db2.gz RRIPFNJTUWTKQM-UHFFFAOYSA-N 0 0 131.175 1.845 50 0 ADAARN CCc1cncc(N)c1C(=O)OC 238325006 344801078 /nfs/dbraw/zinc/80/10/78/344801078.db2.gz AUFILBLFGAXCTD-UHFFFAOYSA-N 0 0 180.207 1.013 50 0 ADAARN COC(=O)c1cnc(C)cc1OC 238329625 344801360 /nfs/dbraw/zinc/80/13/60/344801360.db2.gz MXYUSCVVFZGUIS-UHFFFAOYSA-N 0 0 181.191 1.185 50 0 ADAARN COc1cc(C(F)(F)F)cnc1N 238337442 344801769 /nfs/dbraw/zinc/80/17/69/344801769.db2.gz RYBONBXERNXXAN-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1cccc2ncc(O)cc12 238339916 344801783 /nfs/dbraw/zinc/80/17/83/344801783.db2.gz PAGWIHWKNOFMIP-UHFFFAOYSA-N 0 0 175.187 1.949 50 0 ADAARN COc1ccc([C@H](C)O)nc1Cl 238344683 344802442 /nfs/dbraw/zinc/80/24/42/344802442.db2.gz ABMJEDPRMMFGPG-YFKPBYRVSA-N 0 0 187.626 1.797 50 0 ADAARN COc1ccc(N)c(N)c1Cl 238362978 344803153 /nfs/dbraw/zinc/80/31/53/344803153.db2.gz IYLBYXMDAQRPLF-UHFFFAOYSA-N 0 0 172.615 1.513 50 0 ADAARN COc1ccc(N)nc1C(F)(F)F 238368785 344803500 /nfs/dbraw/zinc/80/35/00/344803500.db2.gz XIGJKGOULSRXFJ-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN COc1ccnc(C(F)(F)F)c1O 238382543 344804345 /nfs/dbraw/zinc/80/43/45/344804345.db2.gz VTJMPLOXXFTNEL-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1nc(Cl)nc2cc[nH]c12 238385501 344804534 /nfs/dbraw/zinc/80/45/34/344804534.db2.gz ZBENDTMQTJADBK-UHFFFAOYSA-N 0 0 183.598 1.620 50 0 ADAARN COc1cc[nH]c(=O)c1C(F)(F)F 238385440 344804600 /nfs/dbraw/zinc/80/46/00/344804600.db2.gz YTVQNEMRWFZGQM-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1cc(=O)c(C(F)(F)F)c[nH]1 238388741 344804648 /nfs/dbraw/zinc/80/46/48/344804648.db2.gz SNNACNXZJRBVPK-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1ccc([C@@H](C)O)nc1Cl 238398357 344805357 /nfs/dbraw/zinc/80/53/57/344805357.db2.gz ABMJEDPRMMFGPG-RXMQYKEDSA-N 0 0 187.626 1.797 50 0 ADAARN COc1cc(C(F)(F)F)[nH]c(=O)c1 238398861 344805443 /nfs/dbraw/zinc/80/54/43/344805443.db2.gz OGHSRBUQWNOQDU-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COC(=O)c1ccc(N)c(C2CC2)c1 238399959 344805450 /nfs/dbraw/zinc/80/54/50/344805450.db2.gz JBZSPPTWLZNDBH-UHFFFAOYSA-N 0 0 191.230 1.933 50 0 ADAARN COC(=O)c1cccc(NN)c1C 238403819 344805643 /nfs/dbraw/zinc/80/56/43/344805643.db2.gz VRULSNMWWDBTCU-UHFFFAOYSA-N 0 0 180.207 1.067 50 0 ADAARN COC(=O)Cc1nc2c([nH]1)CCCC2 238403336 344805660 /nfs/dbraw/zinc/80/56/60/344805660.db2.gz FHEMQYDOJADSLM-UHFFFAOYSA-N 0 0 194.234 1.004 50 0 ADAARN CO[C@]1(C)OC(=O)c2ccccc21 238424053 344806151 /nfs/dbraw/zinc/80/61/51/344806151.db2.gz XMFFLDGJAGGWEU-SNVBAGLBSA-N 0 0 178.187 1.676 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H](F)C1=O 238418989 344806180 /nfs/dbraw/zinc/80/61/80/344806180.db2.gz CHVWRYSWQOSJAR-RITPCOANSA-N 0 0 130.162 1.714 50 0 ADAARN COc1nccc(C(F)(F)F)c1O 238423010 344806188 /nfs/dbraw/zinc/80/61/88/344806188.db2.gz YXCCMXXVPZFYEV-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN COc1c(C(F)(F)F)ccnc1N 238429728 344806316 /nfs/dbraw/zinc/80/63/16/344806316.db2.gz ULFTZYNIRAGCGQ-UHFFFAOYSA-N 0 0 192.140 1.691 50 0 ADAARN CSc1cnc(N)c(C)c1 238433902 344806488 /nfs/dbraw/zinc/80/64/88/344806488.db2.gz GSYLQBDKDBGQEW-UHFFFAOYSA-N 0 0 154.238 1.694 50 0 in-vitro ADAARN COc1[nH]ccc(=O)c1C(F)(F)F 238427914 344806511 /nfs/dbraw/zinc/80/65/11/344806511.db2.gz QWFRXVWIGWARNP-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN C[C@@H]1CC(=O)[C@@H](F)[C@@H](C)C1 238436638 344806741 /nfs/dbraw/zinc/80/67/41/344806741.db2.gz RKAWHMKGNSFUFH-HAFWLYHUSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@@H]1CC(=O)[C@H](F)[C@@H](C)C1 238436113 344806748 /nfs/dbraw/zinc/80/67/48/344806748.db2.gz RKAWHMKGNSFUFH-VMHSAVOQSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@H]1C(=O)Nc2nc(Cl)ncc21 238436931 344806802 /nfs/dbraw/zinc/80/68/02/344806802.db2.gz RCLGDKWRHABMQT-GSVOUGTGSA-N 0 0 183.598 1.186 50 0 in-vitro ADAARN COc1c(C(F)(F)F)cc[nH]c1=O 238440717 344806871 /nfs/dbraw/zinc/80/68/71/344806871.db2.gz GUHILXQAZYYRQX-UHFFFAOYSA-N 0 0 193.124 1.815 50 0 ADAARN Cc1cc(N)cnc1C(F)F 238454207 344807488 /nfs/dbraw/zinc/80/74/88/344807488.db2.gz XREAQVAKWNCNCZ-UHFFFAOYSA-N 0 0 158.151 1.910 50 0 ADAARN Cc1cc(C=O)c(F)cn1 238461789 344807881 /nfs/dbraw/zinc/80/78/81/344807881.db2.gz GEKYVIHYAGDXNV-UHFFFAOYSA-N 0 0 139.129 1.342 50 0 ADAARN Cc1cn(C)c2nc(Cl)ncc12 238490781 344808883 /nfs/dbraw/zinc/80/88/83/344808883.db2.gz GMMYPRJUKOJETH-UHFFFAOYSA-N 0 0 181.626 1.930 50 0 in-vitro ADAARN C[C@@]1(CO)C[C@@H]2C[C@@H]2C1 238489782 344808929 /nfs/dbraw/zinc/80/89/29/344808929.db2.gz HLWSXPYOJYJETE-JIGDXULJSA-N 0 0 126.199 1.415 50 0 in-vitro ADAARN Cc1cc2n[nH]cc2cc1C=O 238493778 344809484 /nfs/dbraw/zinc/80/94/84/344809484.db2.gz NKCNHLIMIJOJOM-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN Cn1cc(C=O)c(C2CCC2)n1 238503368 344809818 /nfs/dbraw/zinc/80/98/18/344809818.db2.gz YKYNGRPYRYZRQW-UHFFFAOYSA-N 0 0 164.208 1.500 50 0 ADAARN C[S@](=O)c1cnc(N)c(Cl)c1 238508087 344810032 /nfs/dbraw/zinc/81/00/32/344810032.db2.gz DNNNINRBFVLHKR-NSHDSACASA-N 0 0 190.655 1.055 50 0 ADAARN CC1=NN(C(=O)OC(C)(C)C)CC1=O 238509338 344810125 /nfs/dbraw/zinc/81/01/25/344810125.db2.gz YEESJLLYIOGDSB-UHFFFAOYSA-N 0 0 198.222 1.680 50 0 ADAARN Cc1cc(F)cc(F)c1CO 238528344 344811193 /nfs/dbraw/zinc/81/11/93/344811193.db2.gz NETRQFPHYFBWPQ-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 ADAARN O=c1ccc2nc(Cl)ccc2[nH]1 238533519 344811366 /nfs/dbraw/zinc/81/13/66/344811366.db2.gz JPPALMUZMRZGSL-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN O=C1CC[C@@H](C(F)(F)F)C1 238554450 344812353 /nfs/dbraw/zinc/81/23/53/344812353.db2.gz MZZAJOGAKVUGAB-SCSAIBSYSA-N 0 0 152.115 1.918 50 0 ADAARN Cc1c[nH]c2ncc(CO)cc12 238557684 344812877 /nfs/dbraw/zinc/81/28/77/344812877.db2.gz MXWRPKYDNZCICV-UHFFFAOYSA-N 0 0 162.192 1.364 50 0 in-vitro ADAARN O=C1CC[C@H](C(F)(F)F)C1 238559169 344812915 /nfs/dbraw/zinc/81/29/15/344812915.db2.gz MZZAJOGAKVUGAB-BYPYZUCNSA-N 0 0 152.115 1.918 50 0 ADAARN Cc1c[nH]c2nc(N)ccc12 238557507 344813072 /nfs/dbraw/zinc/81/30/72/344813072.db2.gz WNILXFRBRAMNDF-UHFFFAOYSA-N 0 0 147.181 1.454 50 0 ADAARN Clc1cnc(N2CCCC2)cn1 238556039 344813108 /nfs/dbraw/zinc/81/31/08/344813108.db2.gz LFXGYPKHVADURD-UHFFFAOYSA-N 0 0 183.642 1.730 50 0 ADAARN Cc1c[nH]c2nccc(C=O)c12 238557802 344813111 /nfs/dbraw/zinc/81/31/11/344813111.db2.gz WFCHXAGWURZGEM-UHFFFAOYSA-N 0 0 160.176 1.684 50 0 ADAARN Nc1c(F)ccnc1C(F)(F)F 238570321 344813293 /nfs/dbraw/zinc/81/32/93/344813293.db2.gz NHGZTPQFEVXKEA-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN O=C1CCC2(CCO2)CC1 238584178 344814279 /nfs/dbraw/zinc/81/42/79/344814279.db2.gz BUAOQTBIYQCYGA-UHFFFAOYSA-N 0 0 140.182 1.289 50 0 ADAARN Nc1ccc(CO)c(C(F)(F)F)n1 238589334 344814523 /nfs/dbraw/zinc/81/45/23/344814523.db2.gz RMRQGSGIUXABLY-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN Nc1c(C(F)(F)F)[nH]ccc1=O 238586571 344814699 /nfs/dbraw/zinc/81/46/99/344814699.db2.gz UJLBWQRMWAZISG-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1ccc(F)c(C(F)(F)F)n1 238595174 344814894 /nfs/dbraw/zinc/81/48/94/344814894.db2.gz STNVKTLONXCIDA-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN Nc1ccc(N)c(C(F)(F)F)n1 238603875 344815409 /nfs/dbraw/zinc/81/54/09/344815409.db2.gz DLGWSSNRBQXJAR-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 ADAARN O=c1c2c([nH]c3c1CCC3)CCC2 238602359 344815442 /nfs/dbraw/zinc/81/54/42/344815442.db2.gz ZGIQDVBTSVORNJ-UHFFFAOYSA-N 0 0 175.231 1.352 50 0 ADAARN Nc1cc(C(F)(F)F)cnc1C=O 238617256 344816107 /nfs/dbraw/zinc/81/61/07/344816107.db2.gz NTZSMYVBGVLNCG-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN [NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1c1ccccc1 238621947 344816127 /nfs/dbraw/zinc/81/61/27/344816127.db2.gz MXJLYKPJPQKBSX-BBBLOLIVSA-N 0 0 191.230 1.202 50 0 ADAARN [NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1c1ccccc1 238626002 344816474 /nfs/dbraw/zinc/81/64/74/344816474.db2.gz MXJLYKPJPQKBSX-UTLUCORTSA-N 0 0 191.230 1.202 50 0 ADAARN Nc1cc2oc(=O)sc2cc1O 238631231 344816500 /nfs/dbraw/zinc/81/65/00/344816500.db2.gz CLBPUJRZHZQUCY-UHFFFAOYSA-N 0 0 183.188 1.142 50 0 ADAARN NC(=O)c1cccnc1C(F)F 238629642 344816528 /nfs/dbraw/zinc/81/65/28/344816528.db2.gz PILIHOOIKRRDRD-UHFFFAOYSA-N 0 0 172.134 1.118 50 0 ADAARN Nc1cc(C=O)cc(C(F)(F)F)n1 238649626 344817138 /nfs/dbraw/zinc/81/71/38/344817138.db2.gz AUAOHSHOYPAOMK-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1c(C=O)ccnc1C(F)(F)F 238654239 344817155 /nfs/dbraw/zinc/81/71/55/344817155.db2.gz WSXNUUSUWXIJNN-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1c(CO)ccnc1C(F)(F)F 238668847 344817641 /nfs/dbraw/zinc/81/76/41/344817641.db2.gz XJQJTGFAPGCHGE-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN Nc1cc(CO)cc(C(F)(F)F)n1 238664891 344817704 /nfs/dbraw/zinc/81/77/04/344817704.db2.gz QWYZTJHAXBPGTD-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN OCc1noc2cc(Cl)ccc12 238669007 344817726 /nfs/dbraw/zinc/81/77/26/344817726.db2.gz SNCGMLZHTOOGNA-UHFFFAOYSA-N 0 0 183.594 1.974 50 0 ADAARN OCc1ncoc1C(F)(F)F 238668539 344817737 /nfs/dbraw/zinc/81/77/37/344817737.db2.gz QLBHKSMRSRAWSK-UHFFFAOYSA-N 0 0 167.086 1.186 50 0 ADAARN Nc1cc(CO)c(C(F)(F)F)cn1 238663034 344817793 /nfs/dbraw/zinc/81/77/93/344817793.db2.gz GCNMVALAEXKYDY-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN O=c1ccsc2ccc(O)cc12 238675896 344818058 /nfs/dbraw/zinc/81/80/58/344818058.db2.gz PKQQBCNPWMDBGG-UHFFFAOYSA-N 0 0 178.212 1.967 50 0 ADAARN Nc1cc(F)cc(C(F)(F)F)n1 238683768 344818581 /nfs/dbraw/zinc/81/85/81/344818581.db2.gz JTWQZCJDENRMKM-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN O=Cc1cc(=O)[nH]cc1C(F)(F)F 238678781 344818674 /nfs/dbraw/zinc/81/86/74/344818674.db2.gz CDNCLSSJIKMFII-UHFFFAOYSA-N 0 0 191.108 1.619 50 0 ADAARN Nc1cc(F)cc2ncccc12 238685142 344819078 /nfs/dbraw/zinc/81/90/78/344819078.db2.gz IAEBTUFCSVVQOU-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 ADAARN O=Cc1ccc2oc(=O)oc2c1 238693106 344819466 /nfs/dbraw/zinc/81/94/66/344819466.db2.gz KLITYFPRKVFDCN-UHFFFAOYSA-N 0 0 164.116 1.199 50 0 ADAARN Nc1nccc(C(F)(F)F)c1CO 238697959 344819513 /nfs/dbraw/zinc/81/95/13/344819513.db2.gz RMJDRGXFTDZOSL-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN O=c1cc(F)cc(C(F)(F)F)[nH]1 238697928 344819523 /nfs/dbraw/zinc/81/95/23/344819523.db2.gz ANXPVDBGDMVLLT-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN Nc1nccc(C(F)(F)F)c1C=O 238697851 344819657 /nfs/dbraw/zinc/81/96/57/344819657.db2.gz DZJLHULPSXPKRN-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN O=c1cc(F)c(C(F)(F)F)c[nH]1 238695168 344819756 /nfs/dbraw/zinc/81/97/56/344819756.db2.gz QGIWJALLQLOQDN-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN O=c1cc(F)[nH]cc1C(F)(F)F 238700423 344820042 /nfs/dbraw/zinc/82/00/42/344820042.db2.gz YFWNJVJQECDYSX-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN Nc1nccc(F)c1C(F)(F)F 238699161 344820126 /nfs/dbraw/zinc/82/01/26/344820126.db2.gz OHILRVODQFXBQA-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN Nc1cc(=O)cc(C(F)(F)F)[nH]1 238700867 344820236 /nfs/dbraw/zinc/82/02/36/344820236.db2.gz LQHIKBZGTRZQOY-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1cc(=O)c(C(F)(F)F)c[nH]1 238699301 344820196 /nfs/dbraw/zinc/82/01/96/344820196.db2.gz JMNUEGNRKWULHM-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1nccc(C=O)c1C(F)(F)F 238698589 344820240 /nfs/dbraw/zinc/82/02/40/344820240.db2.gz ABODCCSGFCPKHR-UHFFFAOYSA-N 0 0 190.124 1.495 50 0 ADAARN Nc1[nH]ccc(=O)c1C(F)(F)F 238699366 344820244 /nfs/dbraw/zinc/82/02/44/344820244.db2.gz JDJKPRPBBRLXEW-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1cc(N)nc(C(F)(F)F)c1 238698634 344820249 /nfs/dbraw/zinc/82/02/49/344820249.db2.gz BQOQCOASPGAOOT-UHFFFAOYSA-N 0 0 177.129 1.265 50 0 ADAARN Nc1nccc(CO)c1C(F)(F)F 238698961 344820257 /nfs/dbraw/zinc/82/02/57/344820257.db2.gz ZTFFUPJXFZDSBG-UHFFFAOYSA-N 0 0 192.140 1.175 50 0 ADAARN O=c1[nH]cc(F)cc1C(F)(F)F 238708231 344820559 /nfs/dbraw/zinc/82/05/59/344820559.db2.gz BKCDBFKMFXHXDE-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN OCc1c(C(F)(F)F)ccnc1F 238709276 344820709 /nfs/dbraw/zinc/82/07/09/344820709.db2.gz JWRHPZPJXUYLGM-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN C=Cc1ccc(O)cc1C=O 238714082 344821029 /nfs/dbraw/zinc/82/10/29/344821029.db2.gz OBQUNPCJOSWNFJ-UHFFFAOYSA-N 0 0 148.161 1.848 50 0 ADAARN O=c1[nH]ccc(F)c1C(F)(F)F 238710589 344821171 /nfs/dbraw/zinc/82/11/71/344821171.db2.gz WSSXCJPGTYDEIO-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN O=c1[nH]cc(C(F)(F)F)cc1CO 238715684 344821198 /nfs/dbraw/zinc/82/11/98/344821198.db2.gz YKRPPKHIXIKQAP-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN O=Cc1ccc(O)c(OCCF)c1 238714688 344821206 /nfs/dbraw/zinc/82/12/06/344821206.db2.gz DMQDYXNGYCSXPS-UHFFFAOYSA-N 0 0 184.166 1.553 50 0 ADAARN OCc1cc(C(F)(F)F)cnc1F 238715672 344821244 /nfs/dbraw/zinc/82/12/44/344821244.db2.gz XGVMDERDNNSNMD-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN O=c1[nH]ccc(C(F)(F)F)c1CO 238712084 344821266 /nfs/dbraw/zinc/82/12/66/344821266.db2.gz JDWFKXCRQZOQOP-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN OCc1cc(F)ncc1C(F)(F)F 238722125 344821513 /nfs/dbraw/zinc/82/15/13/344821513.db2.gz IBKOCVUDJHAHRH-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN O=c1ccc(O)c(C(F)(F)F)[nH]1 238720264 344821521 /nfs/dbraw/zinc/82/15/21/344821521.db2.gz SQYKBIGTWOAQMS-UHFFFAOYSA-N 0 0 179.097 1.512 50 0 ADAARN O=c1oc2cc(O)cc(O)c2s1 238720174 344821635 /nfs/dbraw/zinc/82/16/35/344821635.db2.gz 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/nfs/dbraw/zinc/82/21/72/344822172.db2.gz CWQOHGDZADVISF-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN OCc1ccnc(C(F)(F)F)c1O 238728095 344822287 /nfs/dbraw/zinc/82/22/87/344822287.db2.gz HHPYXRVDGPZUTF-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN OCc1ccnc(F)c1C(F)(F)F 238728170 344822415 /nfs/dbraw/zinc/82/24/15/344822415.db2.gz GFGOQIGEMNTADW-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN O=c1cc[nH]c(C(F)(F)F)c1F 238728577 344822457 /nfs/dbraw/zinc/82/24/57/344822457.db2.gz FLZXBRZANXCZLB-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN O=c1[nH]ccc(O)c1C(F)(F)F 238728700 344822507 /nfs/dbraw/zinc/82/25/07/344822507.db2.gz BNOFEWHAHVWZFR-UHFFFAOYSA-N 0 0 179.097 1.512 50 0 ADAARN O=c1cc[nH]c(F)c1C(F)(F)F 238728676 344822597 /nfs/dbraw/zinc/82/25/97/344822597.db2.gz JETWAIGEGHLJRB-UHFFFAOYSA-N 0 0 181.088 1.945 50 0 ADAARN O=c1[nH]ccc(CO)c1C(F)(F)F 238728204 344822625 /nfs/dbraw/zinc/82/26/25/344822625.db2.gz NKWCMMVWAFBEMI-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN CN(C)Cc1cnc(C=O)s1 238850415 344823236 /nfs/dbraw/zinc/82/32/36/344823236.db2.gz BJSYJISPPSMEAW-UHFFFAOYSA-N 0 0 170.237 1.017 50 0 in-vitro ADAARN CC[C@H](C)[C@H](CO)OC 238852413 344823275 /nfs/dbraw/zinc/82/32/75/344823275.db2.gz FWBDMHGUNVQYON-BQBZGAKWSA-N 0 0 132.203 1.040 50 0 ADAARN CC(C)[C@@H]1NC(=O)C12CCC2 238852412 344823367 /nfs/dbraw/zinc/82/33/67/344823367.db2.gz FVZQBHGHWLYLMP-ZETCQYMHSA-N 0 0 153.225 1.311 50 0 in-vitro ADAARN CCc1oc(C=O)cc1C(=O)OC 238854454 344823919 /nfs/dbraw/zinc/82/39/19/344823919.db2.gz NTXFVWCFCFFESZ-UHFFFAOYSA-N 0 0 182.175 1.441 50 0 in-vitro ADAARN CC(C)n1cnc(Br)n1 238855157 344823969 /nfs/dbraw/zinc/82/39/69/344823969.db2.gz QQNOHJDCGBAVNJ-UHFFFAOYSA-N 0 0 190.044 1.622 50 0 ADAARN C[C@H](CO)OCCc1ccccc1 238855279 344824100 /nfs/dbraw/zinc/82/41/00/344824100.db2.gz RFDCOTSKXUXSCX-SNVBAGLBSA-N 0 0 180.247 1.627 50 0 ADAARN CC1(C)C(=O)N[C@@H]1c1cccnc1 238860514 344824411 /nfs/dbraw/zinc/82/44/11/344824411.db2.gz ZPMBCYNDALLEPZ-MRVPVSSYSA-N 0 0 176.219 1.279 50 0 in-vitro 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/nfs/dbraw/zinc/89/27/89/344892789.db2.gz YDNNYKRBWNVIII-JIGDXULJSA-N 0 0 191.296 1.100 50 0 ADAARN Cc1ncc2n1CNc1ncncc1-2 252495058 344900271 /nfs/dbraw/zinc/90/02/71/344900271.db2.gz OLVKWRWEUNKFAZ-UHFFFAOYSA-N 0 0 187.206 1.032 50 0 ADAARN O=C([O-])c1ncoc1[C@H]1CCCC[NH2+]1 253185614 344930270 /nfs/dbraw/zinc/93/02/70/344930270.db2.gz QIZGODMHDYCVQK-ZCFIWIBFSA-N 0 0 196.206 1.187 50 0 ADAARN NC1(C(F)(F)F)CCSCC1 253185562 344930475 /nfs/dbraw/zinc/93/04/75/344930475.db2.gz QDGLWTDMBJMNJV-UHFFFAOYSA-N 0 0 185.214 1.773 50 0 ADAARN C[C@H](CO)[C@H]1CC[C@@H](C)[C@H](O)C1 253375915 344933830 /nfs/dbraw/zinc/93/38/30/344933830.db2.gz RKCNERCHRYXYPR-DOLQZWNJSA-N 0 0 172.268 1.412 50 0 ADAARN C1[C@@H]2[C@@H]3[C@@H]([C@H]4[C@@H]5C[C@@H]5[C@H]34)[C@H]12 253588561 344934745 /nfs/dbraw/zinc/93/47/45/344934745.db2.gz HUDWQNAHKGCFLU-PLHDQFAPSA-N 0 0 132.206 1.764 50 0 ADAARN Cc1cc(=O)n2[n-]cc(C)c2n1 253533696 344934754 /nfs/dbraw/zinc/93/47/54/344934754.db2.gz UAUPDJWLURLRCK-UHFFFAOYSA-N 0 0 163.180 1.052 50 0 ADAARN C[C@@]12C=CC=C[C@H]3[C@@H](C=C1)NC(=O)[C@H]32 253596240 344934991 /nfs/dbraw/zinc/93/49/91/344934991.db2.gz OWIQWUIKKCHCMG-MIZYBKAJSA-N 0 0 187.242 1.419 50 0 ADAARN CC1(C)C(=O)NCc2ccc(N)cc21 255187647 344936607 /nfs/dbraw/zinc/93/66/07/344936607.db2.gz FVGHNIFJSCCXFE-UHFFFAOYSA-N 0 0 190.246 1.176 50 0 ADAARN O=Cc1cc(C2CCC2)on1 256052210 344938704 /nfs/dbraw/zinc/93/87/04/344938704.db2.gz MJBZHEDJMULHPJ-UHFFFAOYSA-N 0 0 151.165 1.755 50 0 ADAARN O=Cc1cc(C2CCC2)[nH]n1 256054315 344939952 /nfs/dbraw/zinc/93/99/52/344939952.db2.gz VVVPRWFWIQNECK-UHFFFAOYSA-N 0 0 150.181 1.490 50 0 ADAARN [NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1c1ccccc1 256227186 344940968 /nfs/dbraw/zinc/94/09/68/344940968.db2.gz MXJLYKPJPQKBSX-GUBZILKMSA-N 0 0 191.230 1.202 50 0 ADAARN O=[S@@]1C=Nc2ccccc21 257362183 344942105 /nfs/dbraw/zinc/94/21/05/344942105.db2.gz BXQNSPXDWSNUKE-SNVBAGLBSA-N 0 0 151.190 1.468 50 0 ADAARN O=[S@]1C=Nc2ccccc21 257362184 344942133 /nfs/dbraw/zinc/94/21/33/344942133.db2.gz 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/nfs/dbraw/zinc/95/52/71/344955271.db2.gz IZZGFHILVLGABS-VIFPVBQESA-N 0 0 182.194 1.913 50 0 ADAARN COC(=O)[C@H](CF)c1ccccc1 261179644 344955355 /nfs/dbraw/zinc/95/53/55/344955355.db2.gz IZZGFHILVLGABS-SECBINFHSA-N 0 0 182.194 1.913 50 0 ADAARN CCC(CC)C[C@@H]1CC[NH2+][C@H]1C(=O)[O-] 261361068 344955733 /nfs/dbraw/zinc/95/57/33/344955733.db2.gz AUYXPDTZUHULRC-VHSXEESVSA-N 0 0 199.294 1.875 50 0 ADAARN O=[N+]([O-])/C=C/CO[C@H]1CCCCO1 261494304 344956284 /nfs/dbraw/zinc/95/62/84/344956284.db2.gz UPBWTXBIWRFLCB-WGAJWPLOSA-N 0 0 187.195 1.320 50 0 ADAARN CC1(C)C(=O)C[C@H]2C[C@H]2C1=O 261493906 344956290 /nfs/dbraw/zinc/95/62/90/344956290.db2.gz LTDAJLUBCHLYMI-PHDIDXHHSA-N 0 0 152.193 1.191 50 0 ADAARN CCCCNc1ncc(O)cn1 261493823 344956293 /nfs/dbraw/zinc/95/62/93/344956293.db2.gz KAWWGKVSMFJKLU-UHFFFAOYSA-N 0 0 167.212 1.394 50 0 ADAARN O=[N+]([O-])/C=C/CO[C@@H]1CCCCO1 261494303 344956336 /nfs/dbraw/zinc/95/63/36/344956336.db2.gz UPBWTXBIWRFLCB-RYEJSQLPSA-N 0 0 187.195 1.320 50 0 ADAARN Cc1cnc(OC(C)C)c(O)c1 261493810 344956350 /nfs/dbraw/zinc/95/63/50/344956350.db2.gz JVZZQUQZANNPFL-UHFFFAOYSA-N 0 0 167.208 1.883 50 0 ADAARN CCCCOc1ncccc1O 261493630 344956351 /nfs/dbraw/zinc/95/63/51/344956351.db2.gz GESREQFXGRVANF-UHFFFAOYSA-N 0 0 167.208 1.966 50 0 ADAARN O=[N+]([O-])C1=CCSCC1 261494099 344956385 /nfs/dbraw/zinc/95/63/85/344956385.db2.gz PWSXELCMRMORKY-UHFFFAOYSA-N 0 0 145.183 1.284 50 0 ADAARN CCCNC(=O)c1cc(O)cc(F)c1 261494189 344956392 /nfs/dbraw/zinc/95/63/92/344956392.db2.gz RQLOHOALKAGFHD-UHFFFAOYSA-N 0 0 197.209 1.671 50 0 ADAARN Cc1cc(F)cc(O)c1F 263624974 344956952 /nfs/dbraw/zinc/95/69/52/344956952.db2.gz VRODIMUFGKGXBJ-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 ADAARN C=CC(=O)Nc1ccc2c(c1)COC2 300885290 345009386 /nfs/dbraw/zinc/00/93/86/345009386.db2.gz AFPUNFDXQMEIJB-UHFFFAOYSA-N 0 0 189.214 1.841 50 0 ADAARN C[C@@H]1CNc2cnccc2NC1=O 306202508 345091932 /nfs/dbraw/zinc/09/19/32/345091932.db2.gz WINDCLVBRARWJC-ZCFIWIBFSA-N 0 0 177.207 1.082 50 0 ADAARN C[C@H]1CNc2cnccc2NC1=O 306202506 345091956 /nfs/dbraw/zinc/09/19/56/345091956.db2.gz WINDCLVBRARWJC-LURJTMIESA-N 0 0 177.207 1.082 50 0 ADAARN NS(=O)(=O)c1ccsc1Cl 306250040 345141957 /nfs/dbraw/zinc/14/19/57/345141957.db2.gz XIOLQAKKUCPGGY-UHFFFAOYSA-N 0 0 197.668 1.049 50 0 ADAARN OCCC1=CCOc2ccccc21 306302285 345182336 /nfs/dbraw/zinc/18/23/36/345182336.db2.gz ZICXPCHSVSOUDU-UHFFFAOYSA-N 0 0 176.215 1.845 50 0 in-vitro ADAARN c1cnc(N[C@@H]2CCCOCC2)nc1 306305610 345185469 /nfs/dbraw/zinc/18/54/69/345185469.db2.gz IVTNAEDLEXNSBW-SECBINFHSA-N 0 0 193.250 1.458 50 0 ADAARN c1cnc(N[C@H]2CCCOCC2)nc1 306305611 345185585 /nfs/dbraw/zinc/18/55/85/345185585.db2.gz IVTNAEDLEXNSBW-VIFPVBQESA-N 0 0 193.250 1.458 50 0 ADAARN O=Cc1nc(C2OCCO2)cs1 306313196 345192182 /nfs/dbraw/zinc/19/21/82/345192182.db2.gz LSJFFPVNMMDWDT-UHFFFAOYSA-N 0 0 185.204 1.001 50 0 ADAARN CC(C)Cc1c[nH]c(=O)cn1 306371758 345240568 /nfs/dbraw/zinc/24/05/68/345240568.db2.gz MMLQWZXAOVPDQH-UHFFFAOYSA-N 0 0 152.197 1.381 50 0 ADAARN Nc1cccc([S@@](=O)C(F)F)c1 306375971 345242806 /nfs/dbraw/zinc/24/28/06/345242806.db2.gz MUFOFILTNQIOQO-GFCCVEGCSA-N 0 0 191.202 1.599 50 0 ADAARN Nc1cccc([S@](=O)C(F)F)c1 306375972 345242824 /nfs/dbraw/zinc/24/28/24/345242824.db2.gz MUFOFILTNQIOQO-LBPRGKRZSA-N 0 0 191.202 1.599 50 0 ADAARN CCC(CC)(CO)SC 306393175 345255997 /nfs/dbraw/zinc/25/59/97/345255997.db2.gz HJRNOYQWDLOVHC-UHFFFAOYSA-N 0 0 148.271 1.901 50 0 ADAARN Brc1cnc2c[nH]nc2c1 306461275 345320329 /nfs/dbraw/zinc/32/03/29/345320329.db2.gz FOCDWZDUMFWVBL-UHFFFAOYSA-N 0 0 198.023 1.672 50 0 ADAARN Cc1c(C=O)cnn1CC(F)(F)F 306462774 345322510 /nfs/dbraw/zinc/32/25/10/345322510.db2.gz KURRERTXGKKPBY-UHFFFAOYSA-N 0 0 192.140 1.566 50 0 ADAARN O[C@@H]1CCC[C@H]2C[C@H]2CC1 306473961 345338348 /nfs/dbraw/zinc/33/83/48/345338348.db2.gz LHQPCKYMINRXLT-DJLDLDEBSA-N 0 0 140.226 1.948 50 0 ADAARN O[C@@H]1CCC[C@@H]2C[C@H]2CC1 306473962 345338402 /nfs/dbraw/zinc/33/84/02/345338402.db2.gz LHQPCKYMINRXLT-IWSPIJDZSA-N 0 0 140.226 1.948 50 0 ADAARN CCOC(=O)[C@@H]1CC[C@H](O)[C@@H](F)C1 306490913 345363023 /nfs/dbraw/zinc/36/30/23/345363023.db2.gz ZPJBXIBMCBUPIT-CSMHCCOUSA-N 0 0 190.214 1.049 50 0 ADAARN Cc1ncc2nccn2c1Cl 306502341 345376435 /nfs/dbraw/zinc/37/64/35/345376435.db2.gz HJIUSYLYKAWGMV-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN CNC(=O)Nc1ccnc(C)c1Cl 306503659 345377941 /nfs/dbraw/zinc/37/79/41/345377941.db2.gz PYSMMZJESOQRKO-UHFFFAOYSA-N 0 0 199.641 1.795 50 0 ADAARN C[C@@H]1CC(=O)[C@@H](F)[C@H](C)C1 306540153 345414197 /nfs/dbraw/zinc/41/41/97/345414197.db2.gz RKAWHMKGNSFUFH-BBVRLYRLSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@@H]1CC(=O)[C@H](F)[C@H](C)C1 306540154 345414373 /nfs/dbraw/zinc/41/43/73/345414373.db2.gz RKAWHMKGNSFUFH-SHYZEUOFSA-N 0 0 144.189 1.960 50 0 ADAARN COc1cc([C@H](C)O)sn1 306540549 345414576 /nfs/dbraw/zinc/41/45/76/345414576.db2.gz OWBAQBPNGZSTHD-BYPYZUCNSA-N 0 0 159.210 1.205 50 0 ADAARN COc1cc([C@@H](C)O)sn1 306540550 345414823 /nfs/dbraw/zinc/41/48/23/345414823.db2.gz OWBAQBPNGZSTHD-SCSAIBSYSA-N 0 0 159.210 1.205 50 0 ADAARN COC(=O)c1c(F)ccnc1Cl 306573395 345450820 /nfs/dbraw/zinc/45/08/20/345450820.db2.gz IBKKZHVCBRURRQ-UHFFFAOYSA-N 0 0 189.573 1.661 50 0 in-vitro ADAARN CCCCc1c[nH]c(=O)cn1 306657298 345522543 /nfs/dbraw/zinc/52/25/43/345522543.db2.gz HTPIQEAXPSYASA-UHFFFAOYSA-N 0 0 152.197 1.525 50 0 ADAARN Nc1ccnc(Br)c1F 306708414 345561729 /nfs/dbraw/zinc/56/17/29/345561729.db2.gz NVWMJIBOKZSFIU-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 ADAARN Cc1nn(C)c2c(Cl)nncc12 306769040 345602930 /nfs/dbraw/zinc/60/29/30/345602930.db2.gz QCXJEGBVWWYTJL-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 ADAARN N[C@@H](c1ccccn1)c1cscn1 306803293 345624906 /nfs/dbraw/zinc/62/49/06/345624906.db2.gz VTZMMJPVFYJXRY-VIFPVBQESA-N 0 0 191.259 1.586 50 0 ADAARN N[C@H](c1ccccn1)c1cscn1 306803292 345624974 /nfs/dbraw/zinc/62/49/74/345624974.db2.gz VTZMMJPVFYJXRY-SECBINFHSA-N 0 0 191.259 1.586 50 0 ADAARN NC(=O)c1cc(Cl)c(F)cc1F 306902582 345692018 /nfs/dbraw/zinc/69/20/18/345692018.db2.gz QSEZYYARDVDRDL-UHFFFAOYSA-N 0 0 191.564 1.717 50 0 ADAARN COC(=O)c1ccc2[nH]cnc2c1F 306916173 345697048 /nfs/dbraw/zinc/69/70/48/345697048.db2.gz WNHUIFHCENVZBZ-UHFFFAOYSA-N 0 0 194.165 1.489 50 0 in-vitro ADAARN Cn1ccnc1Sc1cnccn1 306925564 345702023 /nfs/dbraw/zinc/70/20/23/345702023.db2.gz MOGVQJGRYKIGKP-UHFFFAOYSA-N 0 0 192.247 1.361 50 0 ADAARN CCc1ncc(F)cc1N 306949781 345714420 /nfs/dbraw/zinc/71/44/20/345714420.db2.gz XDCJXNMBXFIDGM-UHFFFAOYSA-N 0 0 140.161 1.365 50 0 ADAARN COc1cc(C(C)=O)sn1 307022258 345759052 /nfs/dbraw/zinc/75/90/52/345759052.db2.gz GSIGLGBGYKKNKH-UHFFFAOYSA-N 0 0 157.194 1.354 50 0 ADAARN O=C1C[C@H]2C[C@@H](C1)C[C@@]1(CO1)C2 307063621 345788415 /nfs/dbraw/zinc/78/84/15/345788415.db2.gz HGMLVNKQIMLJSW-DIYOJNKTSA-N 0 0 166.220 1.535 50 0 ADAARN CC(C)C1=C[C@H]2C(=O)NC=N[C@@H]2S1 307082355 345799296 /nfs/dbraw/zinc/79/92/96/345799296.db2.gz AQFLFIVBEGQSOM-IMTBSYHQSA-N 0 0 196.275 1.374 50 0 ADAARN CC(C)C1=C[C@@H]2C(=O)NC=N[C@H]2S1 307082356 345799544 /nfs/dbraw/zinc/79/95/44/345799544.db2.gz AQFLFIVBEGQSOM-MUWHJKNJSA-N 0 0 196.275 1.374 50 0 ADAARN CC(C)C1=C[C@@H]2C(=O)NC=N[C@@H]2S1 307082354 345799654 /nfs/dbraw/zinc/79/96/54/345799654.db2.gz AQFLFIVBEGQSOM-HZGVNTEJSA-N 0 0 196.275 1.374 50 0 ADAARN CC(C)C1=C[C@H]2C(=O)NC=N[C@H]2S1 307082357 345799670 /nfs/dbraw/zinc/79/96/70/345799670.db2.gz AQFLFIVBEGQSOM-RCOVLWMOSA-N 0 0 196.275 1.374 50 0 ADAARN Cc1cc(C(N)=O)c(F)cc1Cl 307096062 345807565 /nfs/dbraw/zinc/80/75/65/345807565.db2.gz DHIZUPDATIEBPB-UHFFFAOYSA-N 0 0 187.601 1.886 50 0 ADAARN Nc1ncc(C[C@H]2CCOC2)s1 307148580 345841249 /nfs/dbraw/zinc/84/12/49/345841249.db2.gz PTVROKUTZJDCNF-ZCFIWIBFSA-N 0 0 184.264 1.304 50 0 ADAARN Nc1ncc(C[C@@H]2CCOC2)s1 307148579 345841642 /nfs/dbraw/zinc/84/16/42/345841642.db2.gz PTVROKUTZJDCNF-LURJTMIESA-N 0 0 184.264 1.304 50 0 ADAARN Nc1c(F)ccnc1Cl 307178653 345868615 /nfs/dbraw/zinc/86/86/15/345868615.db2.gz KOTHNNGQWKYLLU-UHFFFAOYSA-N 0 0 146.552 1.456 50 0 ADAARN Cc1noc(-c2cscn2)n1 307202941 345886862 /nfs/dbraw/zinc/88/68/62/345886862.db2.gz DPPWERKCRRZNGP-UHFFFAOYSA-N 0 0 167.193 1.502 50 0 ADAARN COC(=O)/C=C/c1cncc(F)c1 307318166 345967165 /nfs/dbraw/zinc/96/71/65/345967165.db2.gz LUVWSGIMPIFCBE-NSCUHMNNSA-N 0 0 181.166 1.407 50 0 ADAARN C[C@]1(CCO)C[C@@]1(F)Cl 307369578 345999648 /nfs/dbraw/zinc/99/96/48/345999648.db2.gz OTFVCYBXAGQFHI-WDSKDSINSA-N 0 0 152.596 1.683 50 0 ADAARN C[C@]1(CCO)C[C@]1(F)Cl 307369574 345999851 /nfs/dbraw/zinc/99/98/51/345999851.db2.gz OTFVCYBXAGQFHI-NTSWFWBYSA-N 0 0 152.596 1.683 50 0 ADAARN C[C@H]1CCc2n[nH]c(CO)c2C1 307431035 346036299 /nfs/dbraw/zinc/03/62/99/346036299.db2.gz WYENQVIMGHPOFA-LURJTMIESA-N 0 0 166.224 1.027 50 0 ADAARN CC(C)[C@H]1NC(=O)C12CC=CC2 307447359 346046209 /nfs/dbraw/zinc/04/62/09/346046209.db2.gz IZOWYEJBPOAWDA-MRVPVSSYSA-N 0 0 165.236 1.477 50 0 ADAARN COC1(OC)C(C)(C)C(O)C1(C)C 307550602 346107418 /nfs/dbraw/zinc/10/74/18/346107418.db2.gz RGNCWRBXOHYNFM-UHFFFAOYSA-N 0 0 188.267 1.402 50 0 in-vitro ADAARN Nc1nc(C[C@H]2CCOC2)cs1 307551691 346107776 /nfs/dbraw/zinc/10/77/76/346107776.db2.gz ZHEPGPFOXCJTKY-ZCFIWIBFSA-N 0 0 184.264 1.304 50 0 ADAARN Nc1nc(C[C@@H]2CCOC2)cs1 307551689 346107987 /nfs/dbraw/zinc/10/79/87/346107987.db2.gz ZHEPGPFOXCJTKY-LURJTMIESA-N 0 0 184.264 1.304 50 0 ADAARN Clc1nc2c(Cl)nccn2n1 307564188 346115176 /nfs/dbraw/zinc/11/51/76/346115176.db2.gz YLVRZRYAGGGOFC-UHFFFAOYSA-N 0 0 189.005 1.431 50 0 ADAARN CS(C)(=O)=Nc1cccnc1 307582842 346127898 /nfs/dbraw/zinc/12/78/98/346127898.db2.gz WIBVPBDFKFWUEG-UHFFFAOYSA-N 0 0 170.237 1.441 50 0 ADAARN C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(N)=O 307605294 346142303 /nfs/dbraw/zinc/14/23/03/346142303.db2.gz YCQKWLHADRLPEN-HRDYMLBCSA-N 0 0 182.267 1.718 50 0 ADAARN C[C@@H]1C[C@H]2CCCC[C@H]2N1C(N)=O 307605295 346142408 /nfs/dbraw/zinc/14/24/08/346142408.db2.gz YCQKWLHADRLPEN-IWSPIJDZSA-N 0 0 182.267 1.718 50 0 ADAARN Cc1nn(C)c(Cl)c1F 307619115 346151267 /nfs/dbraw/zinc/15/12/67/346151267.db2.gz WGHWXGBASVMITQ-UHFFFAOYSA-N 0 0 148.568 1.521 50 0 ADAARN Cn1nc(C(F)(F)F)c(N)c1Cl 307631789 346158702 /nfs/dbraw/zinc/15/87/02/346158702.db2.gz YXFSCIBVIMHPQW-UHFFFAOYSA-N 0 0 199.563 1.675 50 0 in-vitro ADAARN Nc1cc(C2CC2)nn1C1CC1 307641662 346163720 /nfs/dbraw/zinc/16/37/20/346163720.db2.gz IXHCXWZMLHZRLQ-UHFFFAOYSA-N 0 0 163.224 1.678 50 0 ADAARN O=C([C@H]1CC[C@H](O)CC1)N1CCCC1 307706685 346194552 /nfs/dbraw/zinc/19/45/52/346194552.db2.gz XUASRAZNGQRONV-MGCOHNPYSA-N 0 0 197.278 1.160 50 0 ADAARN Cc1cccc([C@@H]2NC(=O)[C@H]2C)c1 307731520 346208615 /nfs/dbraw/zinc/20/86/15/346208615.db2.gz NDTXGGASGFQNBE-WCBMZHEXSA-N 0 0 175.231 1.802 50 0 ADAARN Cc1cccc([C@@H]2NC(=O)[C@@H]2C)c1 307731518 346208665 /nfs/dbraw/zinc/20/86/65/346208665.db2.gz NDTXGGASGFQNBE-PSASIEDQSA-N 0 0 175.231 1.802 50 0 ADAARN Cc1cccc([C@H]2NC(=O)[C@@H]2C)c1 307731519 346208751 /nfs/dbraw/zinc/20/87/51/346208751.db2.gz NDTXGGASGFQNBE-SCZZXKLOSA-N 0 0 175.231 1.802 50 0 ADAARN Cc1cccc([C@H]2NC(=O)[C@H]2C)c1 307731521 346208764 /nfs/dbraw/zinc/20/87/64/346208764.db2.gz NDTXGGASGFQNBE-WPRPVWTQSA-N 0 0 175.231 1.802 50 0 ADAARN CC[C@H](CO)CC(F)F 328579343 346325570 /nfs/dbraw/zinc/32/55/70/346325570.db2.gz BRWNJABKAKAWGU-YFKPBYRVSA-N 0 0 138.157 1.660 50 0 ADAARN Cc1nc(C)c(Cn2cncn2)s1 335521725 346402277 /nfs/dbraw/zinc/40/22/77/346402277.db2.gz AASJGHXGUJFJTD-UHFFFAOYSA-N 0 0 194.263 1.400 50 0 ADAARN CC(C)c1nccn1[C@H]1CCOC1 336373859 346459266 /nfs/dbraw/zinc/45/92/66/346459266.db2.gz GDHMVIVKNCYLJD-VIFPVBQESA-N 0 0 180.251 1.968 50 0 ADAARN CC(C)c1nccn1[C@@H]1CCOC1 336373856 346459344 /nfs/dbraw/zinc/45/93/44/346459344.db2.gz GDHMVIVKNCYLJD-SECBINFHSA-N 0 0 180.251 1.968 50 0 ADAARN CC(=O)CSCc1ncccn1 388381463 346550978 /nfs/dbraw/zinc/55/09/78/346550978.db2.gz QAQKEANTANOWAF-UHFFFAOYSA-N 0 0 182.248 1.299 50 0 ADAARN CCC(CC)C[C@H]1CC[NH2+][C@@H]1C(=O)[O-] 388654078 346563093 /nfs/dbraw/zinc/56/30/93/346563093.db2.gz AUYXPDTZUHULRC-ZJUUUORDSA-N 0 0 199.294 1.875 50 0 ADAARN CCC(CC)C[C@H]1CC[NH2+][C@H]1C(=O)[O-] 388654076 346563196 /nfs/dbraw/zinc/56/31/96/346563196.db2.gz AUYXPDTZUHULRC-NXEZZACHSA-N 0 0 199.294 1.875 50 0 ADAARN CC(F)(F)C(C)(C)CO 390822044 346573094 /nfs/dbraw/zinc/57/30/94/346573094.db2.gz SFXCMNDWWYEUHB-UHFFFAOYSA-N 0 0 138.157 1.660 50 0 ADAARN CN(CC1CC1)C(=O)c1cocn1 394388691 346584957 /nfs/dbraw/zinc/58/49/57/346584957.db2.gz ZDTHKISVHSPRID-UHFFFAOYSA-N 0 0 180.207 1.157 50 0 ADAARN CCOC(=O)c1ccc(F)c(C=O)c1 396086414 346588221 /nfs/dbraw/zinc/58/82/21/346588221.db2.gz ARLNUOIGWWIBBW-UHFFFAOYSA-N 0 0 196.177 1.815 50 0 ADAARN COC(=O)Cc1cc(C=O)ccc1F 396088427 346588442 /nfs/dbraw/zinc/58/84/42/346588442.db2.gz CZIVTDJNGYXJRD-UHFFFAOYSA-N 0 0 196.177 1.354 50 0 ADAARN CN(CC=C(Cl)Cl)CCCO 403693439 346638316 /nfs/dbraw/zinc/63/83/16/346638316.db2.gz ZQPYGYQATUJKTD-UHFFFAOYSA-N 0 0 198.093 1.620 50 0 ADAARN C=CC(=O)NC1C[C@@H]2CC[C@H](C1)S2 403754968 346638648 /nfs/dbraw/zinc/63/86/48/346638648.db2.gz YHRUDXYMGPVHRR-CBLAIPOGSA-N 0 0 197.303 1.715 50 0 ADAARN CC(C)(CO)CN(N)c1ccccc1 409421768 346678361 /nfs/dbraw/zinc/67/83/61/346678361.db2.gz BXZSABSCWJMXRW-UHFFFAOYSA-N 0 0 194.278 1.385 50 0 ADAARN O=c1[nH]ccn(C2CCCCC2)c1=O 409423150 346679773 /nfs/dbraw/zinc/67/97/73/346679773.db2.gz PBICJMAECGSKCA-UHFFFAOYSA-N 0 0 194.234 1.042 50 0 ADAARN c1cncc(-c2cnc3ncnn3c2)c1 426523724 346708999 /nfs/dbraw/zinc/70/89/99/346708999.db2.gz TZYOURHLOZDJEI-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN CC1(C)Cc2cc(N)ccc2C(=O)N1 521396053 346709820 /nfs/dbraw/zinc/70/98/20/346709820.db2.gz NZERTMRWGCRTLX-UHFFFAOYSA-N 0 0 190.246 1.333 50 0 ADAARN Nc1cc2n(n1)CC1(CCC1)CO2 521396082 346709859 /nfs/dbraw/zinc/70/98/59/346709859.db2.gz UOGNOBOVBUCWRJ-UHFFFAOYSA-N 0 0 179.223 1.028 50 0 ADAARN c1cc2c(cn1)NCC21CCOCC1 521396008 346709979 /nfs/dbraw/zinc/70/99/79/346709979.db2.gz CUHFLIBSZRDMSI-UHFFFAOYSA-N 0 0 190.246 1.555 50 0 ADAARN c1cnc2c(c1)C1(CCOCC1)CN2 521396000 346710026 /nfs/dbraw/zinc/71/00/26/346710026.db2.gz BLYYEQOCFASGHS-UHFFFAOYSA-N 0 0 190.246 1.555 50 0 ADAARN C[C@H](O)c1noc2c1C(=O)CCC2 521402102 346711045 /nfs/dbraw/zinc/71/10/45/346711045.db2.gz VIPUTPWOOUIVET-YFKPBYRVSA-N 0 0 181.191 1.247 50 0 ADAARN C[C@@H](O)c1noc2c1C(=O)CCC2 521402099 346711110 /nfs/dbraw/zinc/71/11/10/346711110.db2.gz VIPUTPWOOUIVET-RXMQYKEDSA-N 0 0 181.191 1.247 50 0 ADAARN Clc1ncn(-c2ccccn2)n1 524728990 346711477 /nfs/dbraw/zinc/71/14/77/346711477.db2.gz WYUHDUHEFVUSAW-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 ADAARN Clc1ncn(-c2nccs2)n1 524728985 346711490 /nfs/dbraw/zinc/71/14/90/346711490.db2.gz MRPMPAWRUPSDFR-UHFFFAOYSA-N 0 0 186.627 1.377 50 0 ADAARN Cn1cc(F)c2cnc(Cl)nc21 575447704 346715354 /nfs/dbraw/zinc/71/53/54/346715354.db2.gz KMGRQYMMIVVNEP-UHFFFAOYSA-N 0 0 185.589 1.761 50 0 ADAARN CCCC(=O)CC(=O)N1CCCCC1 526056071 346711503 /nfs/dbraw/zinc/71/15/03/346711503.db2.gz OUECKQAXTZAKLF-UHFFFAOYSA-N 0 0 197.278 1.758 50 0 ADAARN CC[C@@H]1CC(=O)N2[C@@H]1COC2(C)C 575440908 346715249 /nfs/dbraw/zinc/71/52/49/346715249.db2.gz WULZKGXMMIHGOX-HTQZYQBOSA-N 0 0 183.251 1.380 50 0 in-vitro ADAARN O=C1N=NCN1c1cccc(F)c1 575442463 346715405 /nfs/dbraw/zinc/71/54/05/346715405.db2.gz VYHDOCDGJCHHLK-UHFFFAOYSA-N 0 0 179.154 1.112 50 0 ADAARN [NH3+][C@H]1C[C@@H]1c1ccc(C(=O)[O-])s1 575447695 346715504 /nfs/dbraw/zinc/71/55/04/346715504.db2.gz HFVQDISCBPNNJU-WHFBIAKZSA-N 0 0 183.232 1.261 50 0 ADAARN Cc1ccc(C(=N)NO)c(F)c1 584595030 346719129 /nfs/dbraw/zinc/71/91/29/346719129.db2.gz VAFZTNBEYGKMHH-UHFFFAOYSA-N 0 0 168.171 1.438 50 0 ADAARN N=[S@]1(=O)CCc2ccccc21 584879892 346746357 /nfs/dbraw/zinc/74/63/57/346746357.db2.gz AZSHKZOCPXDJLI-NSHDSACASA-N 0 0 167.233 1.648 50 0 in-vitro ADAARN O=c1[nH]c(C2CC2)nc2[nH]ccc12 584879990 346746510 /nfs/dbraw/zinc/74/65/10/346746510.db2.gz MTWYWXLWUNWTKL-UHFFFAOYSA-N 0 0 175.191 1.541 50 0 in-vitro ADAARN Fc1ccc(N2CCCC2)nn1 584879960 346746565 /nfs/dbraw/zinc/74/65/65/346746565.db2.gz ULKDDRNSVYJOMN-UHFFFAOYSA-N 0 0 167.187 1.216 50 0 in-vitro ADAARN N=[S@@]1(=O)CCc2ccccc21 584879891 346746668 /nfs/dbraw/zinc/74/66/68/346746668.db2.gz AZSHKZOCPXDJLI-LLVKDONJSA-N 0 0 167.233 1.648 50 0 in-vitro ADAARN C[C@@]1(C(=O)[O-])[NH2+]CCc2ccsc21 584880225 346747040 /nfs/dbraw/zinc/74/70/40/346747040.db2.gz MXLNGMCCKHIIDV-SECBINFHSA-N 0 0 197.259 1.194 50 0 ADAARN C[C@]1(C(=O)[O-])[NH2+]CCc2ccsc21 584880227 346747148 /nfs/dbraw/zinc/74/71/48/346747148.db2.gz MXLNGMCCKHIIDV-VIFPVBQESA-N 0 0 197.259 1.194 50 0 ADAARN O[C@H]1C[C@H](OCC(F)(F)F)C1 584880124 346747202 /nfs/dbraw/zinc/74/72/02/346747202.db2.gz GWGXHJNYKIDQDI-URHBZAFASA-N 0 0 170.130 1.089 50 0 ADAARN COc1nsc(C=O)c1Cl 584880093 346747203 /nfs/dbraw/zinc/74/72/03/346747203.db2.gz OVYZQCHMOUBKOF-UHFFFAOYSA-N 0 0 177.612 1.618 50 0 ADAARN NC(=S)c1coc(C2CCC2)n1 584880258 346747214 /nfs/dbraw/zinc/74/72/14/346747214.db2.gz RAWDHAZNVIUKCY-UHFFFAOYSA-N 0 0 182.248 1.576 50 0 ADAARN CC(C)C(=O)C1(C(=O)C2CC2)CC1 584880272 346747223 /nfs/dbraw/zinc/74/72/23/346747223.db2.gz UBGQFSKCEXSFSW-UHFFFAOYSA-N 0 0 180.247 1.971 50 0 in-vitro ADAARN C=Cc1c(F)cc[nH]c1=O 584884032 346752185 /nfs/dbraw/zinc/75/21/85/346752185.db2.gz GFCCDMIDCRZWIO-UHFFFAOYSA-N 0 0 139.129 1.569 50 0 ADAARN O=c1cnc2cc(Cl)c[nH]c-2c1 584907077 346752741 /nfs/dbraw/zinc/75/27/41/346752741.db2.gz QCHHXWBTMJUGJQ-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 ADAARN CC1(NC(=O)NC2(C)CC2)CC1 584907020 346752799 /nfs/dbraw/zinc/75/27/99/346752799.db2.gz NAAONROYYJWQQW-UHFFFAOYSA-N 0 0 168.240 1.391 50 0 ADAARN Nc1cnc2c(Cl)nccc2c1 584907067 346752946 /nfs/dbraw/zinc/75/29/46/346752946.db2.gz BZNDYGRZKFCVQT-UHFFFAOYSA-N 0 0 179.610 1.865 50 0 ADAARN CCCCNC(=O)NCc1cnoc1 585134983 346752963 /nfs/dbraw/zinc/75/29/63/346752963.db2.gz RVBAEQSFNVUXQM-UHFFFAOYSA-N 0 0 197.238 1.274 50 0 ADAARN O=C(NCc1cnoc1)OC1CCC1 585134597 346752987 /nfs/dbraw/zinc/75/29/87/346752987.db2.gz BKMXITXKNWSZSZ-UHFFFAOYSA-N 0 0 196.206 1.453 50 0 ADAARN O=c1cnc2cc(F)c[nH]c-2c1 584907075 346752995 /nfs/dbraw/zinc/75/29/95/346752995.db2.gz MVRSFSBXQHKCCH-UHFFFAOYSA-N 0 0 164.139 1.475 50 0 ADAARN Nc1cnc2cc(F)cnc2c1 584907072 346753076 /nfs/dbraw/zinc/75/30/76/346753076.db2.gz JDITXLFDHDBEPS-UHFFFAOYSA-N 0 0 163.155 1.351 50 0 ADAARN CC(C)(CO)[C@H]1CCOC1 585143231 346755617 /nfs/dbraw/zinc/75/56/17/346755617.db2.gz MIJFZNUNQMPJGG-ZETCQYMHSA-N 0 0 144.214 1.041 50 0 ADAARN CC(C)(CO)[C@@H]1CCOC1 585143230 346755647 /nfs/dbraw/zinc/75/56/47/346755647.db2.gz MIJFZNUNQMPJGG-SSDOTTSWSA-N 0 0 144.214 1.041 50 0 ADAARN CC(C)CCN(C)C(=O)c1cocn1 591126386 346804415 /nfs/dbraw/zinc/80/44/15/346804415.db2.gz YWJJZSVKYMVUCL-UHFFFAOYSA-N 0 0 196.250 1.793 50 0 ADAARN NC(=O)CSCC1=CCCC1 592354365 346829936 /nfs/dbraw/zinc/82/99/36/346829936.db2.gz ZVPVHVASFXZRFM-UHFFFAOYSA-N 0 0 171.265 1.315 50 0 ADAARN COC(=O)c1ccnn1C(F)F 594899331 346854215 /nfs/dbraw/zinc/85/42/15/346854215.db2.gz DKPZJVHEOVEYLN-UHFFFAOYSA-N 0 0 176.122 1.065 50 0 ADAARN C=CN1CCC2(CC2)C1=O 601013409 346919277 /nfs/dbraw/zinc/91/92/77/346919277.db2.gz VFXCHPPFAOCLPW-UHFFFAOYSA-N 0 0 137.182 1.142 50 0 ADAARN CC(C)Oc1ccc(CO)cc1N 601014749 346919321 /nfs/dbraw/zinc/91/93/21/346919321.db2.gz AQMMRYQPHTZUAQ-UHFFFAOYSA-N 0 0 181.235 1.548 50 0 ADAARN c1cn2cc(-c3cnco3)ccc2n1 602993629 346949833 /nfs/dbraw/zinc/94/98/33/346949833.db2.gz BZKZNTGBFVKGJT-UHFFFAOYSA-N 0 0 185.186 1.989 50 0 ADAARN Clc1ncn(-c2ccncc2)n1 604400428 346962685 /nfs/dbraw/zinc/96/26/85/346962685.db2.gz OMFRSCGEFRGPFP-UHFFFAOYSA-N 0 0 180.598 1.316 50 0 ADAARN CC(=O)Nc1cc(O)c(N)cc1C 606241608 346974151 /nfs/dbraw/zinc/97/41/51/346974151.db2.gz GDRJGNLVIHNOTC-UHFFFAOYSA-N 0 0 180.207 1.241 50 0 ADAARN CNc1cccc(OC)c1C(=O)OC 616568578 347095632 /nfs/dbraw/zinc/09/56/32/347095632.db2.gz UNYNRJJZVYDEMV-UHFFFAOYSA-N 0 0 195.218 1.524 50 0 ADAARN CC(C)C[C@@H]([NH3+])c1ocnc1C(=O)[O-] 616568939 347096154 /nfs/dbraw/zinc/09/61/54/347096154.db2.gz ODQKWKDWDYGPGY-ZCFIWIBFSA-N 0 0 198.222 1.419 50 0 ADAARN CC(C)C[C@H]([NH3+])c1ocnc1C(=O)[O-] 616568938 347096231 /nfs/dbraw/zinc/09/62/31/347096231.db2.gz ODQKWKDWDYGPGY-LURJTMIESA-N 0 0 198.222 1.419 50 0 ADAARN Cn1ccnc1-c1csc(C=O)c1 616570878 347098819 /nfs/dbraw/zinc/09/88/19/347098819.db2.gz AHQYDDOXGYEAIC-UHFFFAOYSA-N 0 0 192.243 1.961 50 0 ADAARN Cn1cc2cc(Cl)ncc2n1 616588141 347105977 /nfs/dbraw/zinc/10/59/77/347105977.db2.gz CCQMHEWNGKYCPV-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 ADAARN CC(=O)NCc1ccc(N)c(Cl)c1 618254336 347187488 /nfs/dbraw/zinc/18/74/88/347187488.db2.gz YBCJLNOUMKZMRH-UHFFFAOYSA-N 0 0 198.653 1.558 50 0 ADAARN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)C[C@@H](C)O1 641941314 347586941 /nfs/dbraw/zinc/58/69/41/347586941.db2.gz TVJLQNRFAUBPDP-ZYUZMQFOSA-N 0 0 197.278 1.278 50 0 ADAARN CCOc1cc(O)ccc1OC 393443 351277742 /nfs/dbraw/zinc/27/77/42/351277742.db2.gz YYXJGWHFSNJMDX-UHFFFAOYSA-N 0 0 168.192 1.800 50 0 ADAARN O=c1ccc2ccc(O)cc2o1 58111 351269237 /nfs/dbraw/zinc/26/92/37/351269237.db2.gz ORHBXUUXSCNDEV-UHFFFAOYSA-N 0 0 162.144 1.499 50 0 aggregator,endogenous,in-man ADAARN Oc1ccc(-c2nnco2)cc1 110470 351270983 /nfs/dbraw/zinc/27/09/83/351270983.db2.gz WENOJMGPELLGMA-UHFFFAOYSA-N 0 0 162.148 1.442 50 0 ADAARN CC(=O)Nc1ccc(C(C)=O)c(O)c1 157819 351271585 /nfs/dbraw/zinc/27/15/85/351271585.db2.gz ZSSHNMZQDWSUJJ-UHFFFAOYSA-N 0 0 193.202 1.553 50 0 in-vitro ADAARN Oc1cccn2nccc12 15552 351267804 /nfs/dbraw/zinc/26/78/04/351267804.db2.gz UYVZRUORQWAFPS-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 ADAARN CCOc1ccc(NC(=O)CO)cc1 1422 351267905 /nfs/dbraw/zinc/26/79/05/351267905.db2.gz UJUHYRDNSIRHHG-UHFFFAOYSA-N 0 0 195.218 1.016 50 0 in-man ADAARN CC(C)C1(C(C)C)OC[C@H](CO)O1 665 351268205 /nfs/dbraw/zinc/26/82/05/351268205.db2.gz HHFOOWPWAXNJNY-VIFPVBQESA-N 0 0 188.267 1.402 50 0 in-man ADAARN CC(C)CCc1nnc(N)s1 43850 351267933 /nfs/dbraw/zinc/26/79/33/351267933.db2.gz AOYGJEMOZAPTBQ-UHFFFAOYSA-N 0 0 171.269 1.709 50 0 in-vitro ADAARN Oc1cccc2cccnc12 8492 351267940 /nfs/dbraw/zinc/26/79/40/351267940.db2.gz MCJGNVYPOGVAJF-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 fda,metabolite ADAARN Oc1cccnc1-c1ncccc1O 39995 351267961 /nfs/dbraw/zinc/26/79/61/351267961.db2.gz RJNRKZBHLCOHNM-UHFFFAOYSA-N 0 0 188.186 1.555 50 0 in-vitro ADAARN CC[C@@H](C)C(=O)NCc1ccccn1 30438 351268484 /nfs/dbraw/zinc/26/84/84/351268484.db2.gz LOCWUPVBQRCGSY-SECBINFHSA-N 0 0 192.262 1.744 50 0 ADAARN O=Cc1cc(Cl)c2c(c1)OCO2 39642 351268001 /nfs/dbraw/zinc/26/80/01/351268001.db2.gz SFBUWLLIFJURHG-UHFFFAOYSA-N 0 0 184.578 1.881 50 0 in-vitro ADAARN CCS(=O)(=O)c1ccc(F)cc1 1468 351268031 /nfs/dbraw/zinc/26/80/31/351268031.db2.gz PRNNIHPVNFPWAH-UHFFFAOYSA-N 0 0 188.223 1.619 50 0 in-man ADAARN CC(C)CC(=O)NC[C@H]1CCCO1 30465 351268107 /nfs/dbraw/zinc/26/81/07/351268107.db2.gz HTBJNCMWSMFQPN-SECBINFHSA-N 0 0 185.267 1.328 50 0 ADAARN c1ccc2snnc2c1 31178 351268115 /nfs/dbraw/zinc/26/81/15/351268115.db2.gz FNQJDLTXOVEEFB-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN OCc1ccc(O)c2ncccc12 38638 351268276 /nfs/dbraw/zinc/26/82/76/351268276.db2.gz ZBNACESDSSHENJ-UHFFFAOYSA-N 0 0 175.187 1.433 50 0 in-vitro ADAARN CC(C)C(=O)NCc1ccccc1 29797 351268325 /nfs/dbraw/zinc/26/83/25/351268325.db2.gz QHQKYJAIOSKSFL-UHFFFAOYSA-N 0 0 177.247 1.959 50 0 ADAARN CCOc1ccccc1C(N)=O 1384 351268333 /nfs/dbraw/zinc/26/83/33/351268333.db2.gz SBNKFTQSBPKMBZ-UHFFFAOYSA-N 0 0 165.192 1.184 50 0 in-man ADAARN c1ccc(-c2cnc3nonc3n2)cc1 27762 351268423 /nfs/dbraw/zinc/26/84/23/351268423.db2.gz KPFDAMGPOMPFJC-UHFFFAOYSA-N 0 0 198.185 1.680 50 0 ADAARN Oc1ccccc1-c1nnco1 1423 351268444 /nfs/dbraw/zinc/26/84/44/351268444.db2.gz OINXXHYENYVYPB-UHFFFAOYSA-N 0 0 162.148 1.442 50 0 in-man ADAARN CC(C)CNC(=O)c1cccnc1 29329 351268472 /nfs/dbraw/zinc/26/84/72/351268472.db2.gz BAXWVIIYISJVKQ-UHFFFAOYSA-N 0 0 178.235 1.467 50 0 ADAARN ONC1CCCCC1 6564 351268498 /nfs/dbraw/zinc/26/84/98/351268498.db2.gz GUQRKZPMVLRXLT-UHFFFAOYSA-N 0 0 115.176 1.298 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)OCO2 1953 351268522 /nfs/dbraw/zinc/26/85/22/351268522.db2.gz SATCULPHIDQDRE-UHFFFAOYSA-N 0 0 150.133 1.228 50 0 endogenous,in-man ADAARN Oc1ccc(-c2cn[nH]n2)cc1 27319 351268564 /nfs/dbraw/zinc/26/85/64/351268564.db2.gz HXNHIOBHKDBCAB-UHFFFAOYSA-N 0 0 161.164 1.177 50 0 ADAARN O=Cc1nc2ccccc2[nH]1 39036 351268622 /nfs/dbraw/zinc/26/86/22/351268622.db2.gz DQOSJWYZDQIMGM-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN O[C@@H](Cn1ccnc1)c1ccccc1 94133 351269125 /nfs/dbraw/zinc/26/91/25/351269125.db2.gz NTWZHQAXJSJOIB-NSHDSACASA-N 0 0 188.230 1.617 50 0 in-vitro ADAARN CCOc1ccccc1NN 91944 351269167 /nfs/dbraw/zinc/26/91/67/351269167.db2.gz GWJSCRPGAMICGI-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 in-vitro ADAARN CCOc1ccsc1C(=O)OC 82777 351269185 /nfs/dbraw/zinc/26/91/85/351269185.db2.gz JAGLXKOXARHKBR-UHFFFAOYSA-N 0 0 186.232 1.933 50 0 in-vitro ADAARN O=c1ccoc2ccccc12 57736 351269255 /nfs/dbraw/zinc/26/92/55/351269255.db2.gz OTAFHZMPRISVEM-UHFFFAOYSA-N 0 0 146.145 1.793 50 0 endogenous,in-man ADAARN O=c1ccoc2ccc(F)cc12 57962 351269321 /nfs/dbraw/zinc/26/93/21/351269321.db2.gz WHIGSYZUTMYUAX-UHFFFAOYSA-N 0 0 164.135 1.932 50 0 biogenic,in-vitro ADAARN c1ccc2c(c1)C[C@H]1OCOC[C@@H]21 64429 351269327 /nfs/dbraw/zinc/26/93/27/351269327.db2.gz PAWMBLGFZJZYDI-WDEREUQCSA-N 0 0 176.215 1.699 50 0 ADAARN CC(C)(NO)C(=O)c1ccccc1 86482 351269347 /nfs/dbraw/zinc/26/93/47/351269347.db2.gz OKHOMHMMXJICCW-UHFFFAOYSA-N 0 0 179.219 1.627 50 0 ADAARN CC(C)C[C@@H](F)Cc1cnc(=O)[nH]c1 86801 351269356 /nfs/dbraw/zinc/26/93/56/351269356.db2.gz KOQKYDMBROTSHV-SECBINFHSA-N 0 0 198.241 1.697 50 0 ADAARN c1coc([C@H]2NCCS2)c1 63904 351269378 /nfs/dbraw/zinc/26/93/78/351269378.db2.gz HXQNTXBXKKMEFR-ZETCQYMHSA-N 0 0 155.222 1.615 50 0 in-vitro ADAARN CCSc1ncccc1C(N)=O 91808 351269461 /nfs/dbraw/zinc/26/94/61/351269461.db2.gz YSSWIQWINOZESS-UHFFFAOYSA-N 0 0 182.248 1.293 50 0 in-vitro ADAARN S=C(NCc1ccco1)NC1CC1 89123 351269480 /nfs/dbraw/zinc/26/94/80/351269480.db2.gz OLCWNTNBZIAGCF-UHFFFAOYSA-N 0 0 196.275 1.406 50 0 ADAARN OCc1noc(-c2ccccc2)n1 76767 351269523 /nfs/dbraw/zinc/26/95/23/351269523.db2.gz BOEQMFXGWDOSMJ-UHFFFAOYSA-N 0 0 176.175 1.229 50 0 in-vitro ADAARN O[C@H](Cn1ccnc1)c1ccccc1 94126 351269594 /nfs/dbraw/zinc/26/95/94/351269594.db2.gz NTWZHQAXJSJOIB-LLVKDONJSA-N 0 0 188.230 1.617 50 0 in-vitro ADAARN c1ccc2c(c1)C[C@@H]1OCOC[C@@H]21 64432 351269620 /nfs/dbraw/zinc/26/96/20/351269620.db2.gz PAWMBLGFZJZYDI-QWRGUYRKSA-N 0 0 176.215 1.699 50 0 ADAARN c1ccc2c(c1)ccc1nncn12 88958 351269681 /nfs/dbraw/zinc/26/96/81/351269681.db2.gz PIRYKGLQLCKQPG-UHFFFAOYSA-N 0 0 169.187 1.883 50 0 ADAARN c1coc([C@@H]2NCCS2)c1 63907 351269707 /nfs/dbraw/zinc/26/97/07/351269707.db2.gz HXQNTXBXKKMEFR-SSDOTTSWSA-N 0 0 155.222 1.615 50 0 in-vitro ADAARN O=c1ccc(-c2cccs2)n[nH]1 78707 351269717 /nfs/dbraw/zinc/26/97/17/351269717.db2.gz LBFRUJCPJHRZLS-UHFFFAOYSA-N 0 0 178.216 1.498 50 0 ADAARN C[C@@H]1CCN(C(C)(C)C)CC1=O 62087 351269731 /nfs/dbraw/zinc/26/97/31/351269731.db2.gz YKYYRENVLBAHKM-MRVPVSSYSA-N 0 0 169.268 1.696 50 0 ADAARN c1ccc2c(c1)C[C@@H]1OCOC[C@H]21 64431 351269744 /nfs/dbraw/zinc/26/97/44/351269744.db2.gz PAWMBLGFZJZYDI-MNOVXSKESA-N 0 0 176.215 1.699 50 0 ADAARN Oc1ccc(-n2ccnc2)cc1 66090 351269768 /nfs/dbraw/zinc/26/97/68/351269768.db2.gz CYKCUAPYWQDIKR-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vivo ADAARN c1cc2c(ccc3nonc32)nn1 87045 351269781 /nfs/dbraw/zinc/26/97/81/351269781.db2.gz ROYWDHJBGXPIPF-UHFFFAOYSA-N 0 0 172.147 1.166 50 0 ADAARN c1nc2ncn3c(c-2n1)SCCC3 76867 351269825 /nfs/dbraw/zinc/26/98/25/351269825.db2.gz BGDHPOBAKIYVGZ-UHFFFAOYSA-N 0 0 192.247 1.274 50 0 ADAARN c1ccc(CSC2=[NH+]CCN2)cc1 144262 351270400 /nfs/dbraw/zinc/27/04/00/351270400.db2.gz UMIMRBZSSFFXQV-UHFFFAOYSA-N 0 0 192.287 1.879 50 0 ADAARN CC(C)(Nc1ccccc1)C(N)=O 112033 351270417 /nfs/dbraw/zinc/27/04/17/351270417.db2.gz JGXQLSKKLBGYJW-UHFFFAOYSA-N 0 0 178.235 1.362 50 0 ADAARN CCOc1ccc(NC(N)=O)cc1 135199 351270578 /nfs/dbraw/zinc/27/05/78/351270578.db2.gz GGLIEWRLXDLBBF-UHFFFAOYSA-N 0 0 180.207 1.576 50 0 endogenous,in-man ADAARN C[C@@H](O)c1nc2ccccc2[nH]1 141117 351270604 /nfs/dbraw/zinc/27/06/04/351270604.db2.gz XZHWEHOSQYNGOL-ZCFIWIBFSA-N 0 0 162.192 1.616 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2n2cccc12 110639 351270613 /nfs/dbraw/zinc/27/06/13/351270613.db2.gz LINHQLFBBDHSEJ-UHFFFAOYSA-N 0 0 184.198 1.781 50 0 in-vitro ADAARN O=Cc1coc2ccc(O)cc2c1=O 151095 351270702 /nfs/dbraw/zinc/27/07/02/351270702.db2.gz RWGCZTRGOSQEQE-UHFFFAOYSA-N 0 0 190.154 1.311 50 0 ADAARN O[C@@H](Cn1cccn1)c1ccccc1 105102 351270786 /nfs/dbraw/zinc/27/07/86/351270786.db2.gz BAOSEPHEMSBKSA-NSHDSACASA-N 0 0 188.230 1.617 50 0 ADAARN O[C@H](Cn1cccn1)c1ccccc1 105100 351270872 /nfs/dbraw/zinc/27/08/72/351270872.db2.gz BAOSEPHEMSBKSA-LLVKDONJSA-N 0 0 188.230 1.617 50 0 ADAARN CC[C@@H](C)NC(=O)c1ccccc1N 152663 351270896 /nfs/dbraw/zinc/27/08/96/351270896.db2.gz UOKULICTTSTSHO-MRVPVSSYSA-N 0 0 192.262 1.797 50 0 in-vitro ADAARN c1csc(-c2nnco2)c1 126217 351270951 /nfs/dbraw/zinc/27/09/51/351270951.db2.gz WEQPIOPUIOFSKA-UHFFFAOYSA-N 0 0 152.178 1.798 50 0 ADAARN c1ccc2c(c1)CCCn1nnnc1-2 104676 351270974 /nfs/dbraw/zinc/27/09/74/351270974.db2.gz YDVFNELOOIFGSC-UHFFFAOYSA-N 0 0 186.218 1.286 50 0 ADAARN C[C@@H]1CC(=O)Nc2ccccc2N1 152521 351271008 /nfs/dbraw/zinc/27/10/08/351271008.db2.gz BBPWQLMHOSRDMA-SSDOTTSWSA-N 0 0 176.219 1.829 50 0 in-vitro ADAARN OCc1c(F)cccc1Cl 154651 351271471 /nfs/dbraw/zinc/27/14/71/351271471.db2.gz ZZFCUESFXBCRSC-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 in-vitro ADAARN OCc1ccc2nsnc2c1 158663 351271490 /nfs/dbraw/zinc/27/14/90/351271490.db2.gz XJUBKVSCNJIWMB-UHFFFAOYSA-N 0 0 166.205 1.184 50 0 in-vitro ADAARN S=c1nncc(-c2ccccc2)[nH]1 157499 351271500 /nfs/dbraw/zinc/27/15/00/351271500.db2.gz VWXNWTKUEPUSRZ-UHFFFAOYSA-N 0 0 189.243 1.827 50 0 ADAARN OCc1ccc2ccccc2n1 158603 351271507 /nfs/dbraw/zinc/27/15/07/351271507.db2.gz HREHOXSRYOZKNT-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN CCOc1ccc(C(C)=O)c(O)c1 157792 351271512 /nfs/dbraw/zinc/27/15/12/351271512.db2.gz VBLALYJSGGGWHU-UHFFFAOYSA-N 0 0 180.203 1.994 50 0 ADAARN OCCn1cnc2ccccc21 154684 351271520 /nfs/dbraw/zinc/27/15/20/351271520.db2.gz DJRLXHBFATVHJX-UHFFFAOYSA-N 0 0 162.192 1.029 50 0 in-vitro ADAARN OCc1ncoc1-c1ccccc1 158678 351271523 /nfs/dbraw/zinc/27/15/23/351271523.db2.gz LVHWTAMRDRDXJP-UHFFFAOYSA-N 0 0 175.187 1.834 50 0 in-vitro ADAARN CCOc1cccc(C(N)=O)c1 156548 351271532 /nfs/dbraw/zinc/27/15/32/351271532.db2.gz NDOYNKFWOCOOIR-UHFFFAOYSA-N 0 0 165.192 1.184 50 0 in-vitro ADAARN CCOc1ccc(C=O)cc1 157145 351271545 /nfs/dbraw/zinc/27/15/45/351271545.db2.gz JRHHJNMASOIRDS-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 endogenous,in-man ADAARN OCc1ccccc1Cl 157459 351271580 /nfs/dbraw/zinc/27/15/80/351271580.db2.gz MBYQPPXEXWRMQC-UHFFFAOYSA-N 0 0 142.585 1.832 50 0 in-vitro ADAARN OCc1nc2ccccc2s1 158625 351271583 /nfs/dbraw/zinc/27/15/83/351271583.db2.gz PQXMQZYDBQBWNL-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 in-vitro ADAARN O=Cc1cc2c(cc1Cl)OCO2 154575 351271594 /nfs/dbraw/zinc/27/15/94/351271594.db2.gz VRNADRCOROWLJC-UHFFFAOYSA-N 0 0 184.578 1.881 50 0 in-vitro ADAARN O=Cc1ccc(F)cc1 157154 351271601 /nfs/dbraw/zinc/27/16/01/351271601.db2.gz UOQXIWFBQSVDPP-UHFFFAOYSA-N 0 0 124.114 1.638 50 0 in-vitro ADAARN O=Cc1ccc2nsnc2c1 158661 351271602 /nfs/dbraw/zinc/27/16/02/351271602.db2.gz GEFIFDVQYCPLHC-UHFFFAOYSA-N 0 0 164.189 1.504 50 0 in-vitro ADAARN OCc1ccc(F)cc1 157464 351271604 /nfs/dbraw/zinc/27/16/04/351271604.db2.gz GEZMEIHVFSWOCA-UHFFFAOYSA-N 0 0 126.130 1.318 50 0 ADAARN O=Cc1ccc2c(c1)CCO2 154065 351271612 /nfs/dbraw/zinc/27/16/12/351271612.db2.gz WEBVDBDZSOJGPB-UHFFFAOYSA-N 0 0 148.161 1.434 50 0 in-vitro ADAARN C[C@@H]1[C@H](c2ccccc2)NC(=O)N1C 155850 351271633 /nfs/dbraw/zinc/27/16/33/351271633.db2.gz BGPAZBKCZVVZGF-PSASIEDQSA-N 0 0 190.246 1.771 50 0 ADAARN CC(C)(O)C(C)(C)CCO 158325 351271634 /nfs/dbraw/zinc/27/16/34/351271634.db2.gz XSVKRMZQGLKDGT-UHFFFAOYSA-N 0 0 146.230 1.166 50 0 ADAARN CCOc1cccc(N)c1 157624 351271641 /nfs/dbraw/zinc/27/16/41/351271641.db2.gz WEZAHYDFZNTGKE-UHFFFAOYSA-N 0 0 137.182 1.668 50 0 in-vitro ADAARN OCc1cccs1 157467 351271644 /nfs/dbraw/zinc/27/16/44/351271644.db2.gz ZPHGMBGIFODUMF-UHFFFAOYSA-N 0 0 114.169 1.240 50 0 endogenous,in-man ADAARN Oc1ccc2cc[nH]c2c1 153921 351271647 /nfs/dbraw/zinc/27/16/47/351271647.db2.gz XAWPKHNOFIWWNZ-UHFFFAOYSA-N 0 0 133.150 1.874 50 0 in-vitro ADAARN OCc1cc2ccccc2o1 158631 351271679 /nfs/dbraw/zinc/27/16/79/351271679.db2.gz HSOMHPHYGAQRTF-UHFFFAOYSA-N 0 0 148.161 1.925 50 0 in-vitro ADAARN [O-]c1ccc[n+](Cc2ccccc2)c1 155987 351271687 /nfs/dbraw/zinc/27/16/87/351271687.db2.gz HYGDJRVXHVXONK-UHFFFAOYSA-O 0 0 186.234 1.728 50 0 in-vitro ADAARN O=Cc1cc2cccc3c2n(c1=O)CC3 154338 351271698 /nfs/dbraw/zinc/27/16/98/351271698.db2.gz BHQKLXHVZPNJJF-UHFFFAOYSA-N 0 0 199.209 1.370 50 0 biogenic,in-vitro ADAARN c1ccc(Cn2cccc2)nc1 156227 351271714 /nfs/dbraw/zinc/27/17/14/351271714.db2.gz YFGRUERUDFISJK-UHFFFAOYSA-N 0 0 158.204 1.931 50 0 in-vitro ADAARN CCOc1ccccc1N 157538 351271724 /nfs/dbraw/zinc/27/17/24/351271724.db2.gz ULHFFAFDSSHFDA-UHFFFAOYSA-N 0 0 137.182 1.668 50 0 in-vitro ADAARN c1ccc2nocc2c1 154777 351271756 /nfs/dbraw/zinc/27/17/56/351271756.db2.gz FZKCAHQKNJXICB-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN O=Cc1ccc2oc(=O)ccc2c1 153913 351271766 /nfs/dbraw/zinc/27/17/66/351271766.db2.gz RQCHYJGDSCWRSQ-UHFFFAOYSA-N 0 0 174.155 1.606 50 0 in-vitro ADAARN OCc1cncn1Cc1ccccc1 156254 351271775 /nfs/dbraw/zinc/27/17/75/351271775.db2.gz GQZILHANXWXTIW-UHFFFAOYSA-N 0 0 188.230 1.424 50 0 ADAARN OCc1nccc2ccccc12 158612 351271793 /nfs/dbraw/zinc/27/17/93/351271793.db2.gz HQABEHZXAJHCLV-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN C[C@@H]1[C@@H](c2ccccc2)NC(=O)N1C 155847 351271801 /nfs/dbraw/zinc/27/18/01/351271801.db2.gz BGPAZBKCZVVZGF-SCZZXKLOSA-N 0 0 190.246 1.771 50 0 ADAARN CCOc1cccc(C=O)c1 163359 351272456 /nfs/dbraw/zinc/27/24/56/351272456.db2.gz QZMGMXBYJZVAJN-UHFFFAOYSA-N 0 0 150.177 1.898 50 0 in-vitro ADAARN Oc1ccc(-c2csnn2)cc1 154093 351271808 /nfs/dbraw/zinc/27/18/08/351271808.db2.gz WZYGGUZFRLVCJT-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 in-vitro ADAARN OCc1ccc(C(F)(F)F)nc1 154408 351271813 /nfs/dbraw/zinc/27/18/13/351271813.db2.gz CBSXUFWMVOAHTK-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN C[C@@H]1CCc2nccnc21 155721 351271818 /nfs/dbraw/zinc/27/18/18/351271818.db2.gz YZEFQPIMXZVPKP-ZCFIWIBFSA-N 0 0 134.182 1.526 50 0 endogenous,in-man ADAARN OCc1ccc(-n2cccn2)cc1 158884 351272297 /nfs/dbraw/zinc/27/22/97/351272297.db2.gz MMGMLIHSHFKRDK-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN O=Cc1ccc(-n2cncn2)cc1 158900 351272313 /nfs/dbraw/zinc/27/23/13/351272313.db2.gz TVEJNWMWDIXPAX-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN O=Cc1cc(F)cc(F)c1 164753 351272323 /nfs/dbraw/zinc/27/23/23/351272323.db2.gz ASOFZHSTJHGQDT-UHFFFAOYSA-N 0 0 142.104 1.777 50 0 in-vitro ADAARN OCc1ccc(OC(F)F)cc1 160555 351272336 /nfs/dbraw/zinc/27/23/36/351272336.db2.gz HSIDWXYUJAUALR-UHFFFAOYSA-N 0 0 174.146 1.780 50 0 in-vitro ADAARN Oc1cncc(Cl)c1 164486 351272379 /nfs/dbraw/zinc/27/23/79/351272379.db2.gz TUIDQYRZDZRHPQ-UHFFFAOYSA-N 0 0 129.546 1.441 50 0 in-vitro ADAARN Oc1ccccc1F 164476 351272403 /nfs/dbraw/zinc/27/24/03/351272403.db2.gz HFHFGHLXUCOHLN-UHFFFAOYSA-N 0 0 112.103 1.531 50 0 in-vitro ADAARN c1ccc(-n2cccc2)nc1 159271 351272432 /nfs/dbraw/zinc/27/24/32/351272432.db2.gz AWOGYKQLZGNICG-UHFFFAOYSA-N 0 0 144.177 1.872 50 0 in-vitro ADAARN OCc1c[nH]c2ccccc12 158743 351272446 /nfs/dbraw/zinc/27/24/46/351272446.db2.gz IVYPNXXAYMYVSP-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 investigational,metabolite ADAARN c1ccc2c(c1)OCO2 164507 351272461 /nfs/dbraw/zinc/27/24/61/351272461.db2.gz FTNJQNQLEGKTGD-UHFFFAOYSA-N 0 0 122.123 1.415 50 0 in-vitro ADAARN c1cnc2nccnc2c1 160376 351272465 /nfs/dbraw/zinc/27/24/65/351272465.db2.gz YEYHFKBVNARCNE-UHFFFAOYSA-N 0 0 131.138 1.025 50 0 in-vitro ADAARN O=Cc1ccsc1 158756 351272471 /nfs/dbraw/zinc/27/24/71/351272471.db2.gz RBIGKSZIQCTIJF-UHFFFAOYSA-N 0 0 112.153 1.561 50 0 in-vitro ADAARN OCc1cc(Cl)ccc1O 161715 351272479 /nfs/dbraw/zinc/27/24/79/351272479.db2.gz AFPSETMCMFRVPG-UHFFFAOYSA-N 0 0 158.584 1.538 50 0 in-vitro ADAARN OCc1ccc(-n2cccc2)cc1 159036 351272488 /nfs/dbraw/zinc/27/24/88/351272488.db2.gz LQQQPLUFBVYLRE-UHFFFAOYSA-N 0 0 173.215 1.970 50 0 in-vitro ADAARN c1cncc(-n2cccc2)c1 159254 351272498 /nfs/dbraw/zinc/27/24/98/351272498.db2.gz SPFWVEKHAJYTGG-UHFFFAOYSA-N 0 0 144.177 1.872 50 0 in-vitro ADAARN S=C1NCCc2ccccc21 162037 351272500 /nfs/dbraw/zinc/27/25/00/351272500.db2.gz IRXWBCKPECPALY-UHFFFAOYSA-N 0 0 163.245 1.508 50 0 ADAARN OCC1=Cc2ccccc2OC1 159001 351272509 /nfs/dbraw/zinc/27/25/09/351272509.db2.gz UCIFNZYYNUQDAW-UHFFFAOYSA-N 0 0 162.188 1.455 50 0 in-vitro ADAARN OCc1ccsc1 158760 351272514 /nfs/dbraw/zinc/27/25/14/351272514.db2.gz BOWIFWCBNWWZOG-UHFFFAOYSA-N 0 0 114.169 1.240 50 0 endogenous,in-man ADAARN OCc1cccc(Cl)c1 164557 351272516 /nfs/dbraw/zinc/27/25/16/351272516.db2.gz ZSRDNPVYGSFUMD-UHFFFAOYSA-N 0 0 142.585 1.832 50 0 in-vitro ADAARN OCc1snnc1-c1ccccc1 158952 351272519 /nfs/dbraw/zinc/27/25/19/351272519.db2.gz CCCGCSZUTJHLFD-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 in-vitro ADAARN CC(C)(O)c1ccccn1 161340 351272527 /nfs/dbraw/zinc/27/25/27/351272527.db2.gz LUZJNRNNOOBBDY-UHFFFAOYSA-N 0 0 137.182 1.309 50 0 ADAARN O=Cc1ccc(-n2ccnc2)cc1 158890 351272545 /nfs/dbraw/zinc/27/25/45/351272545.db2.gz DCICUQFMCRPKHZ-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN OCc1ccc(F)c(F)c1 164814 351272555 /nfs/dbraw/zinc/27/25/55/351272555.db2.gz GNQLTCVBSGVGHC-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vitro ADAARN OC12CC3CC(C1)CC(O)(C3)C2 162333 351272558 /nfs/dbraw/zinc/27/25/58/351272558.db2.gz MOLCWHCSXCKHAP-UHFFFAOYSA-N 0 0 168.236 1.062 50 0 in-vitro ADAARN OCc1ccccc1F 164568 351272563 /nfs/dbraw/zinc/27/25/63/351272563.db2.gz QEHXDOJPVIHUDO-UHFFFAOYSA-N 0 0 126.130 1.318 50 0 in-vitro ADAARN CCS(=O)(=O)Cc1ccccc1 163108 351272587 /nfs/dbraw/zinc/27/25/87/351272587.db2.gz RLVXXYWTYPOVND-UHFFFAOYSA-N 0 0 184.260 1.621 50 0 ADAARN OCc1cccc(-n2cccc2)c1 158961 351272601 /nfs/dbraw/zinc/27/26/01/351272601.db2.gz QQXDXYAGEXWXQU-UHFFFAOYSA-N 0 0 173.215 1.970 50 0 ADAARN O=Cc1ccc(-n2cccn2)cc1 158880 351272604 /nfs/dbraw/zinc/27/26/04/351272604.db2.gz PPGRDLZPSDHBIC-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN O=Cc1c[nH]c(-c2ccccc2)n1 164642 351272617 /nfs/dbraw/zinc/27/26/17/351272617.db2.gz LFKJFIOTRHYONM-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 in-vitro ADAARN c1ccc2nonc2c1 161248 351272626 /nfs/dbraw/zinc/27/26/26/351272626.db2.gz AWBOSXFRPFZLOP-UHFFFAOYSA-N 0 0 120.111 1.223 50 0 in-vitro ADAARN OCCC1(CO)CCCCC1 162386 351272629 /nfs/dbraw/zinc/27/26/29/351272629.db2.gz INUWAALKYXUUGF-UHFFFAOYSA-N 0 0 158.241 1.312 50 0 ADAARN C[C@@H](O)c1ccco1 164797 351272668 /nfs/dbraw/zinc/27/26/68/351272668.db2.gz UABXUIWIFUZYQK-RXMQYKEDSA-N 0 0 112.128 1.333 50 0 biogenic,in-vitro ADAARN O=Cc1ccnn1-c1ccccc1 159011 351272676 /nfs/dbraw/zinc/27/26/76/351272676.db2.gz OQORFMABOZEDBL-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN OCc1nccn1Cc1ccccc1 158994 351272708 /nfs/dbraw/zinc/27/27/08/351272708.db2.gz SGIKRGDBBXWNRI-UHFFFAOYSA-N 0 0 188.230 1.424 50 0 ADAARN c1ccc2ncncc2c1 160344 351272712 /nfs/dbraw/zinc/27/27/12/351272712.db2.gz JWVCLYRUEFBMGU-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN Oc1cnc2ccccc2c1 191173 351273062 /nfs/dbraw/zinc/27/30/62/351273062.db2.gz IQQDNMHUOLMLNJ-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 ADAARN c1ccc(CNCc2ccco2)nc1 185755 351273083 /nfs/dbraw/zinc/27/30/83/351273083.db2.gz BQAHELYRKADDGO-UHFFFAOYSA-N 0 0 188.230 1.964 50 0 in-vitro ADAARN CC(C)=CCC[C@]1(C)NC(=O)NC1=O 189086 351273102 /nfs/dbraw/zinc/27/31/02/351273102.db2.gz DWHPGBUSXZURCE-JTQLQIEISA-N 0 0 196.250 1.331 50 0 ADAARN Oc1ccccc1[C@H](O)C(F)(F)F 203308 351273121 /nfs/dbraw/zinc/27/31/21/351273121.db2.gz MHTGXMCWGPMOFB-ZETCQYMHSA-N 0 0 192.136 1.988 50 0 ADAARN c1ccc(Cn2cncn2)cc1 225446 351273207 /nfs/dbraw/zinc/27/32/07/351273207.db2.gz BNWQEHYYXTVKOF-UHFFFAOYSA-N 0 0 159.192 1.326 50 0 ADAARN S=c1[nH]cc2ccccn12 166974 351273217 /nfs/dbraw/zinc/27/32/17/351273217.db2.gz IPOYUTJDAMAUNH-UHFFFAOYSA-N 0 0 150.206 1.997 50 0 in-vitro ADAARN OCc1cc(-c2ccccc2)no1 167629 351273253 /nfs/dbraw/zinc/27/32/53/351273253.db2.gz CITYOBPAADIHAD-UHFFFAOYSA-N 0 0 175.187 1.834 50 0 in-vitro ADAARN O=Cc1ccc(Cl)nc1 169497 351273286 /nfs/dbraw/zinc/27/32/86/351273286.db2.gz AFWWKZCPPRPDQK-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN C[C@@H]1CNN(c2ccccc2)C1=O 178071 351273400 /nfs/dbraw/zinc/27/34/00/351273400.db2.gz LBZPFGXJKJZTRS-MRVPVSSYSA-N 0 0 176.219 1.174 50 0 ADAARN CCOc1ccc(-n2cnnn2)cc1 206162 351273435 /nfs/dbraw/zinc/27/34/35/351273435.db2.gz WEQJMUDQTPVCMT-UHFFFAOYSA-N 0 0 190.206 1.061 50 0 ADAARN c1coc(-c2cnco2)c1 165063 351273541 /nfs/dbraw/zinc/27/35/41/351273541.db2.gz LYPXTVWBKURKQH-UHFFFAOYSA-N 0 0 135.122 1.935 50 0 ADAARN CCSc1cc(C)nc2ncnn12 183136 351273552 /nfs/dbraw/zinc/27/35/52/351273552.db2.gz YGUALCZLCCISPX-UHFFFAOYSA-N 0 0 194.263 1.545 50 0 ADAARN CC(C)CNc1ncnc2nc[nH]c12 213813 351273571 /nfs/dbraw/zinc/27/35/71/351273571.db2.gz CDEXZTANKWVLKK-UHFFFAOYSA-N 0 0 191.238 1.421 50 0 ADAARN c1ccc(Cn2ccnc2)cc1 169811 351273700 /nfs/dbraw/zinc/27/37/00/351273700.db2.gz KKKDZZRICRFGSD-UHFFFAOYSA-N 0 0 158.204 1.931 50 0 investigational ADAARN O=c1ccsn1Cc1ccccc1 181955 351273649 /nfs/dbraw/zinc/27/36/49/351273649.db2.gz UJFZDOCYWCYDMB-UHFFFAOYSA-N 0 0 191.255 1.958 50 0 ADAARN c1cc(-c2cnco2)ccn1 165055 351273656 /nfs/dbraw/zinc/27/36/56/351273656.db2.gz AFQAOCIKCVFASO-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN OCc1ccc(Cl)nc1 169496 351273669 /nfs/dbraw/zinc/27/36/69/351273669.db2.gz GOXYBEXWMJZLJB-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN OCc1cccnc1Cl 168331 351273753 /nfs/dbraw/zinc/27/37/53/351273753.db2.gz HMPDWSBKPCOQDW-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN OCc1c(O)cnc2ccccc12 209685 351273760 /nfs/dbraw/zinc/27/37/60/351273760.db2.gz UVCHBYPQCHFBKX-UHFFFAOYSA-N 0 0 175.187 1.433 50 0 ADAARN c1cncc(-c2nnco2)c1 165711 351273812 /nfs/dbraw/zinc/27/38/12/351273812.db2.gz WKTRMACWCCVROF-UHFFFAOYSA-N 0 0 147.137 1.132 50 0 ADAARN O=c1ccccn1Cc1ccccc1 174831 351273817 /nfs/dbraw/zinc/27/38/17/351273817.db2.gz MYZVUSAIFXIGNC-UHFFFAOYSA-N 0 0 185.226 1.897 50 0 in-vitro ADAARN c1cncc(-c2cnco2)c1 165058 351273831 /nfs/dbraw/zinc/27/38/31/351273831.db2.gz OSPHPLUEQZNLHO-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN OCc1ccc(N2CCCC2)cc1F 217656 351273846 /nfs/dbraw/zinc/27/38/46/351273846.db2.gz KHBWQOSZWCYVJA-UHFFFAOYSA-N 0 0 195.237 1.918 50 0 ADAARN c1ccc2c(c1)C[C@H]1COCO[C@@H]21 225822 351273947 /nfs/dbraw/zinc/27/39/47/351273947.db2.gz CZSXBBWOROMVEW-GXSJLCMTSA-N 0 0 176.215 1.904 50 0 ADAARN c1ccc2c(c1)C[C@@H]1COCO[C@@H]21 225830 351273972 /nfs/dbraw/zinc/27/39/72/351273972.db2.gz CZSXBBWOROMVEW-MWLCHTKSSA-N 0 0 176.215 1.904 50 0 ADAARN c1cc2nsnc2c2nsnc12 240915 351273979 /nfs/dbraw/zinc/27/39/79/351273979.db2.gz MZIWFHXCHAYULH-UHFFFAOYSA-N 0 0 194.244 1.696 50 0 ADAARN O=Cc1c[nH]nc1-c1ccc(O)cc1 266353 351274037 /nfs/dbraw/zinc/27/40/37/351274037.db2.gz LWSHTQYMDDOOPT-UHFFFAOYSA-N 0 0 188.186 1.595 50 0 ADAARN c1ccc2c(c1)C[C@H]1COCO[C@H]21 225821 351274155 /nfs/dbraw/zinc/27/41/55/351274155.db2.gz CZSXBBWOROMVEW-ONGXEEELSA-N 0 0 176.215 1.904 50 0 ADAARN C[C@@H]1S[C@H](c2ccccc2)NC1=O 289638 351274221 /nfs/dbraw/zinc/27/42/21/351274221.db2.gz LHWYMGUUEPNKPD-OIBJUYFYSA-N 0 0 193.271 1.937 50 0 ADAARN C[C@@H](O)c1ccc([C@@H](C)O)cc1 281910 351274405 /nfs/dbraw/zinc/27/44/05/351274405.db2.gz BHCGGVIVFXWATI-HTQZYQBOSA-N 0 0 166.220 1.793 50 0 ADAARN C[C@@H]1SC2(CCCCC2)NC1=O 289627 351274290 /nfs/dbraw/zinc/27/42/90/351274290.db2.gz GOIMKVZSSCCBPG-ZETCQYMHSA-N 0 0 185.292 1.898 50 0 ADAARN O=c1ccc2ccccc2n1O 235908 351274308 /nfs/dbraw/zinc/27/43/08/351274308.db2.gz NFNIRGPPIRJASP-UHFFFAOYSA-N 0 0 161.160 1.239 50 0 in-vitro ADAARN CCOc1ccc([C@@H](C)NC=O)cc1 295643 351274356 /nfs/dbraw/zinc/27/43/56/351274356.db2.gz MVTJMZGGNVNYAD-SECBINFHSA-N 0 0 193.246 1.892 50 0 ADAARN O=Cc1cnc2ccccc2n1 241385 351274413 /nfs/dbraw/zinc/27/44/13/351274413.db2.gz UJEHWLFUEQHEEZ-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 in-vitro ADAARN c1ccc(C[NH2+]C[C@H]2CCCO2)cc1 286307 351274431 /nfs/dbraw/zinc/27/44/31/351274431.db2.gz HKJDMUFGBWLGAV-GFCCVEGCSA-N 0 0 191.274 1.955 50 0 in-vitro ADAARN O[C@@H]1CSc2nc3ccccc3n21 283537 351274537 /nfs/dbraw/zinc/27/45/37/351274537.db2.gz NRTXRMKJTFAUEX-MRVPVSSYSA-N 0 0 192.243 1.633 50 0 in-vitro ADAARN CCS(=O)(=O)Nc1cccc(C)c1 245266 351274585 /nfs/dbraw/zinc/27/45/85/351274585.db2.gz BRPFPNKQXVZICW-UHFFFAOYSA-N 0 0 199.275 1.757 50 0 ADAARN c1cc(-c2nnco2)ccn1 264257 351274586 /nfs/dbraw/zinc/27/45/86/351274586.db2.gz UTYDSRLFMRPPHP-UHFFFAOYSA-N 0 0 147.137 1.132 50 0 ADAARN CCOc1ccc(NC(C)=O)c(N)c1 235544 351274599 /nfs/dbraw/zinc/27/45/99/351274599.db2.gz PTNZBDTVFQBGST-UHFFFAOYSA-N 0 0 194.234 1.626 50 0 ADAARN O=Cc1ccc2nccnc2c1 238386 351274601 /nfs/dbraw/zinc/27/46/01/351274601.db2.gz UGOIXUFOAODGNI-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 in-vitro ADAARN c1ccc2c(c1)C[C@@H]1COCO[C@H]21 225827 351274607 /nfs/dbraw/zinc/27/46/07/351274607.db2.gz CZSXBBWOROMVEW-KOLCDFICSA-N 0 0 176.215 1.904 50 0 ADAARN C[C@@H]1S[C@@H](c2ccccc2)NC1=O 289640 351274627 /nfs/dbraw/zinc/27/46/27/351274627.db2.gz LHWYMGUUEPNKPD-XVKPBYJWSA-N 0 0 193.271 1.937 50 0 ADAARN C[C@@H]1CC(=O)N(c2ccccc2)N1 295009 351274629 /nfs/dbraw/zinc/27/46/29/351274629.db2.gz NSVAOQFPUMLQNO-MRVPVSSYSA-N 0 0 176.219 1.316 50 0 ADAARN O[C@H]1CSc2nc3ccccc3n21 283534 351274634 /nfs/dbraw/zinc/27/46/34/351274634.db2.gz NRTXRMKJTFAUEX-QMMMGPOBSA-N 0 0 192.243 1.633 50 0 ADAARN c1ccc(C[NH2+]C[C@@H]2CCCO2)cc1 286308 351274659 /nfs/dbraw/zinc/27/46/59/351274659.db2.gz HKJDMUFGBWLGAV-LBPRGKRZSA-N 0 0 191.274 1.955 50 0 in-vitro ADAARN C[C@@H]1Oc2ccccc2OC1=O 236361 351274687 /nfs/dbraw/zinc/27/46/87/351274687.db2.gz NFVQDMGGFGSQRW-LURJTMIESA-N 0 0 164.160 1.373 50 0 ADAARN C[C@@H]1CC2(C)C[C@@H](C)C1(CO)CO2 238684 351274696 /nfs/dbraw/zinc/27/46/96/351274696.db2.gz UMZWMUSNXDYWDC-NKVNRFPTSA-N 0 0 184.279 1.820 50 0 biogenic ADAARN CCOc1ccccn1 331682 351274983 /nfs/dbraw/zinc/27/49/83/351274983.db2.gz LISKAOIANGDBTB-UHFFFAOYSA-N 0 0 123.155 1.480 50 0 in-vitro ADAARN c1ccc2c(c1)nc1n2CCC1 297005 351275040 /nfs/dbraw/zinc/27/50/40/351275040.db2.gz RUFZNDNBXKOZQV-UHFFFAOYSA-N 0 0 158.204 1.983 50 0 in-vitro ADAARN c1ccc2nccnc2c1 331700 351275195 /nfs/dbraw/zinc/27/51/95/351275195.db2.gz XSCHRSMBECNVNS-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN c1ccc(-c2ncc[nH]2)nc1 332772 351275235 /nfs/dbraw/zinc/27/52/35/351275235.db2.gz SZXUTTGMFUSMCE-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN CCOc1ccc(C=O)cc1O 332563 351275282 /nfs/dbraw/zinc/27/52/82/351275282.db2.gz BCLVKHGKEGFPJV-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 ADAARN CCOc1ccncc1N 331030 351275320 /nfs/dbraw/zinc/27/53/20/351275320.db2.gz XHEMFRKTOJUJJX-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 ADAARN Oc1ccc2ccncc2c1 332571 351275328 /nfs/dbraw/zinc/27/53/28/351275328.db2.gz WCRKBMABEPCYII-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN c1ccc2[nH]cnc2c1 331902 351275368 /nfs/dbraw/zinc/27/53/68/351275368.db2.gz HYZJCKYKOHLVJF-UHFFFAOYSA-N 0 0 118.139 1.563 50 0 investigational ADAARN c1cn2ccsc2n1 330640 351275371 /nfs/dbraw/zinc/27/53/71/351275371.db2.gz UFBBWLWUIISIPW-UHFFFAOYSA-N 0 0 124.168 1.396 50 0 ADAARN c1ccc(CNCc2cccnc2)nc1 333229 351275380 /nfs/dbraw/zinc/27/53/80/351275380.db2.gz RJUVENGJVAGIJY-UHFFFAOYSA-N 0 0 199.257 1.766 50 0 in-vitro ADAARN O=c1[nH]ccc2ccccc12 332651 351275394 /nfs/dbraw/zinc/27/53/94/351275394.db2.gz VDBNYAPERZTOOF-UHFFFAOYSA-N 0 0 145.161 1.528 50 0 in-vivo ADAARN CCSc1nccc(N)n1 330454 351275399 /nfs/dbraw/zinc/27/53/99/351275399.db2.gz XXVJBOUBVBZMNM-UHFFFAOYSA-N 0 0 155.226 1.171 50 0 in-vitro ADAARN c1cnc2cccnc2c1 331696 351275405 /nfs/dbraw/zinc/27/54/05/351275405.db2.gz VMLKTERJLVWEJJ-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN c1coc(-c2cc[nH]n2)c1 334179 351275437 /nfs/dbraw/zinc/27/54/37/351275437.db2.gz XHTWJTDNZKWQON-UHFFFAOYSA-N 0 0 134.138 1.670 50 0 in-vitro ADAARN [O-]c1ccc[n+](-c2ccccc2)c1 333797 351275460 /nfs/dbraw/zinc/27/54/60/351275460.db2.gz MPCCSJIXMCDZEP-UHFFFAOYSA-O 0 0 172.207 1.669 50 0 ADAARN c1ccc2c(-n3cnnn3)cccc2c1 330084 351275467 /nfs/dbraw/zinc/27/54/67/351275467.db2.gz OAARHCJLFHFWNI-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN C[C@@H](O)c1ncc(Cl)n1C 306894 351275476 /nfs/dbraw/zinc/27/54/76/351275476.db2.gz OFMIUVSTOAUGPU-SCSAIBSYSA-N 0 0 160.604 1.127 50 0 in-vitro ADAARN O=c1cccnn1-c1ccccc1 331242 351275524 /nfs/dbraw/zinc/27/55/24/351275524.db2.gz BFOMTEBFEFQJHY-UHFFFAOYSA-N 0 0 172.187 1.233 50 0 in-vitro ADAARN O=Cc1ccc(N2CCCC2)o1 308763 351275530 /nfs/dbraw/zinc/27/55/30/351275530.db2.gz TZLGFEAULCWLDT-UHFFFAOYSA-N 0 0 165.192 1.692 50 0 in-vitro ADAARN O[C@H]1CCc2ccccc2[C@H]1O 337056 351275973 /nfs/dbraw/zinc/27/59/73/351275973.db2.gz KMQJJAOZMONGLS-VHSXEESVSA-N 0 0 164.204 1.027 50 0 ADAARN OCc1cccc2ncccc12 340837 351275988 /nfs/dbraw/zinc/27/59/88/351275988.db2.gz ZKPMQVSVRVORAH-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN O[C@@H](c1ccccc1)c1cn[nH]c1 344347 351276072 /nfs/dbraw/zinc/27/60/72/351276072.db2.gz WMHFADPZYACKFW-JTQLQIEISA-N 0 0 174.203 1.491 50 0 ADAARN O=Cc1c(Cl)ncnc1Cl 335543 351276081 /nfs/dbraw/zinc/27/60/81/351276081.db2.gz XQSJHQXYQAUDFC-UHFFFAOYSA-N 0 0 176.990 1.596 50 0 in-vitro ADAARN CC(C)CC(=O)NCc1ccccn1 362336 351276098 /nfs/dbraw/zinc/27/60/98/351276098.db2.gz SOWVPSUQFDWHRX-UHFFFAOYSA-N 0 0 192.262 1.744 50 0 ADAARN OCCC1(CCO)CCCCC1 337162 351276112 /nfs/dbraw/zinc/27/61/12/351276112.db2.gz WFUUAJVRMXKBBI-UHFFFAOYSA-N 0 0 172.268 1.702 50 0 ADAARN OCc1cnn(-c2ccccc2)c1 340724 351276114 /nfs/dbraw/zinc/27/61/14/351276114.db2.gz UCPVQFRIXFGLOJ-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN C[C@@H]1NC(=O)N(c2ccccc2)C1=O 349655 351276159 /nfs/dbraw/zinc/27/61/59/351276159.db2.gz BICWSFBFTRDBMN-ZETCQYMHSA-N 0 0 190.202 1.131 50 0 in-vitro ADAARN O=c1cccc2[nH]cccc1-2 336735 351276181 /nfs/dbraw/zinc/27/61/81/351276181.db2.gz GYESAYHWISMZOK-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN OCCc1nc2cc(Cl)ccc2[nH]1 335752 351276191 /nfs/dbraw/zinc/27/61/91/351276191.db2.gz IZTRYOXAYPCDAP-UHFFFAOYSA-N 0 0 196.637 1.751 50 0 in-vitro ADAARN O=Cc1cnc(-c2ccccc2)nc1 336347 351276203 /nfs/dbraw/zinc/27/62/03/351276203.db2.gz AUTGLFSBJLERMV-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN c1ccc(-c2nccnn2)cc1 336372 351276204 /nfs/dbraw/zinc/27/62/04/351276204.db2.gz ADUHCGZLROUKFY-UHFFFAOYSA-N 0 0 157.176 1.539 50 0 ADAARN c1ccc2c(c1)nnn2-c1ccncc1 347863 351276207 /nfs/dbraw/zinc/27/62/07/351276207.db2.gz VYPSCVFMEKLKGG-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN CC(C)C(=O)Nc1cccc(O)c1 362292 351276239 /nfs/dbraw/zinc/27/62/39/351276239.db2.gz RGSXNBKIMXWTIA-UHFFFAOYSA-N 0 0 179.219 1.987 50 0 in-vitro ADAARN O[C@H](c1ccccc1)c1cn[nH]c1 344349 351276241 /nfs/dbraw/zinc/27/62/41/351276241.db2.gz WMHFADPZYACKFW-SNVBAGLBSA-N 0 0 174.203 1.491 50 0 ADAARN OC12CCCC(CCC1)O2 335191 351276252 /nfs/dbraw/zinc/27/62/52/351276252.db2.gz XDDNOHRKYPLTNW-UHFFFAOYSA-N 0 0 142.198 1.428 50 0 ADAARN c1ccc2c(-n3cncn3)ncnc2c1 336104 351276310 /nfs/dbraw/zinc/27/63/10/351276310.db2.gz WKMFZAWGMRRDCX-UHFFFAOYSA-N 0 0 197.201 1.211 50 0 ADAARN CCS(=O)(=O)Nc1ccc(C)cc1 362784 351276321 /nfs/dbraw/zinc/27/63/21/351276321.db2.gz CTMGRXPSUBOAPL-UHFFFAOYSA-N 0 0 199.275 1.757 50 0 ADAARN CC(C)C(=O)NCc1cccnc1 341784 351276358 /nfs/dbraw/zinc/27/63/58/351276358.db2.gz XLPSTAMNXUPMRJ-UHFFFAOYSA-N 0 0 178.235 1.354 50 0 ADAARN CC(C)CN(C=O)CC(C)C 388559 351276737 /nfs/dbraw/zinc/27/67/37/351276737.db2.gz NTYICSDTCGMBQM-UHFFFAOYSA-N 0 0 157.257 1.757 50 0 ADAARN CCO[C@H]1NC(=O)c2ccccc21 367472 351276776 /nfs/dbraw/zinc/27/67/76/351276776.db2.gz GRVRISZZPGQITQ-SNVBAGLBSA-N 0 0 177.203 1.465 50 0 ADAARN CC(C)CCNC(=O)c1cccnc1 363904 351276786 /nfs/dbraw/zinc/27/67/86/351276786.db2.gz FFHYOXCQGRJXHG-UHFFFAOYSA-N 0 0 192.262 1.858 50 0 ADAARN CCOC(CC)OCC 388448 351276790 /nfs/dbraw/zinc/27/67/90/351276790.db2.gz MBNMGGKBGCIEGF-UHFFFAOYSA-N 0 0 132.203 1.796 50 0 in-vitro ADAARN CC(C)C(=O)Nc1ccccc1O 362839 351276808 /nfs/dbraw/zinc/27/68/08/351276808.db2.gz HFHKGYSSGAHTMV-UHFFFAOYSA-N 0 0 179.219 1.987 50 0 ADAARN C[C@@H](O)c1ccc(F)cc1 388214 351276862 /nfs/dbraw/zinc/27/68/62/351276862.db2.gz PSDSORRYQPTKSV-ZCFIWIBFSA-N 0 0 140.157 1.879 50 0 in-vitro ADAARN CCOC(=O)C1CCC(=O)CC1 388458 351276887 /nfs/dbraw/zinc/27/68/87/351276887.db2.gz ZXYAWONOWHSQRU-UHFFFAOYSA-N 0 0 170.208 1.309 50 0 in-vitro ADAARN OCCc1ccc(F)cc1 388332 351276904 /nfs/dbraw/zinc/27/69/04/351276904.db2.gz MWUVGXCUHWKQJE-UHFFFAOYSA-N 0 0 140.157 1.361 50 0 in-vivo ADAARN C=COC(=O)C(C)(C)C 388152 351276988 /nfs/dbraw/zinc/27/69/88/351276988.db2.gz YCUBDDIKWLELPD-UHFFFAOYSA-N 0 0 128.171 1.719 50 0 in-vitro ADAARN O[C@H]1C=Cc2ccccc2[C@@H]1O 388540 351277052 /nfs/dbraw/zinc/27/70/52/351277052.db2.gz QPUHWUSUBHNZCG-UWVGGRQHSA-N 0 0 162.188 1.108 50 0 in-man ADAARN O=c1cccc(Cl)[nH]1 388230 351277061 /nfs/dbraw/zinc/27/70/61/351277061.db2.gz CLNNBQDAAGDAHI-UHFFFAOYSA-N 0 0 129.546 1.028 50 0 in-vitro ADAARN COc1ccc2c(c1)C(=O)CC2 388443 351277110 /nfs/dbraw/zinc/27/71/10/351277110.db2.gz UJGDLLGKMWVCPT-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 in-vitro ADAARN CC(C)CSc1nsc(N)n1 375149 351277137 /nfs/dbraw/zinc/27/71/37/351277137.db2.gz CUPXDLFJQMGVSK-UHFFFAOYSA-N 0 0 189.309 1.868 50 0 ADAARN CC(C)C(=O)Nc1ccc(O)cc1 363569 351277191 /nfs/dbraw/zinc/27/71/91/351277191.db2.gz BSMSPBFXRDSSPW-UHFFFAOYSA-N 0 0 179.219 1.987 50 0 in-vitro ADAARN COc1cccc(O)c1OC 388168 351277208 /nfs/dbraw/zinc/27/72/08/351277208.db2.gz QSZCGGBDNYTQHH-UHFFFAOYSA-N 0 0 154.165 1.409 50 0 in-vitro ADAARN C1CC[C@@H](OC[C@@H]2CCCO2)OC1 391944 351277535 /nfs/dbraw/zinc/27/75/35/351277535.db2.gz XXNUDHUOMVIIFN-VHSXEESVSA-N 0 0 186.251 1.709 50 0 ADAARN O=c1cccccc1Cl 390989 351277561 /nfs/dbraw/zinc/27/75/61/351277561.db2.gz MTHNMAUDCHXFMM-UHFFFAOYSA-N 0 0 140.569 1.700 50 0 in-vitro ADAARN c1ccc2nnccc2c1 389555 351277582 /nfs/dbraw/zinc/27/75/82/351277582.db2.gz WCZVZNOTHYJIEI-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN Nc1ncnc(NC2CCCCC2)n1 393826 351277597 /nfs/dbraw/zinc/27/75/97/351277597.db2.gz LGEWDCMCTODBHO-UHFFFAOYSA-N 0 0 193.254 1.198 50 0 in-vitro ADAARN C[C@@H](O)c1cccc([C@@H](C)O)n1 392927 351277607 /nfs/dbraw/zinc/27/76/07/351277607.db2.gz WLWCQBOYVAIZMF-RNFRBKRXSA-N 0 0 167.208 1.188 50 0 ADAARN C[C@@H]1NC(=O)COc2ccccc21 389103 351277634 /nfs/dbraw/zinc/27/76/34/351277634.db2.gz YAFLPNFNQMDCIO-ZETCQYMHSA-N 0 0 177.203 1.256 50 0 ADAARN C[C@@H](O)C(=O)OCc1ccccc1 392620 351277643 /nfs/dbraw/zinc/27/76/43/351277643.db2.gz ZYTLPUIDJRKAAM-MRVPVSSYSA-N 0 0 180.203 1.111 50 0 in-vitro ADAARN C[C@@H](O)c1ccncc1 391918 351277646 /nfs/dbraw/zinc/27/76/46/351277646.db2.gz HVOAMIOKNARIMR-ZCFIWIBFSA-N 0 0 123.155 1.135 50 0 in-vitro ADAARN O[C@H]1CCc2ccccc2[C@@H]1O 391949 351277649 /nfs/dbraw/zinc/27/76/49/351277649.db2.gz KMQJJAOZMONGLS-UWVGGRQHSA-N 0 0 164.204 1.027 50 0 ADAARN CC[C@@H](C)C(C)(CO)CO 393571 351277653 /nfs/dbraw/zinc/27/76/53/351277653.db2.gz MSRXHJALEMAKGB-SSDOTTSWSA-N 0 0 146.230 1.023 50 0 ADAARN C[C@@H]1CSC[C@@H](C)O1 393666 351277661 /nfs/dbraw/zinc/27/76/61/351277661.db2.gz OIMWMHIYQYGHIM-PHDIDXHHSA-N 0 0 132.228 1.527 50 0 in-vitro ADAARN OCCc1nc2ccccc2[nH]1 390778 351277694 /nfs/dbraw/zinc/27/76/94/351277694.db2.gz KNWQKDWAKRSKIF-UHFFFAOYSA-N 0 0 162.192 1.098 50 0 ADAARN CC(C)COC(=O)C(C)C 391110 351277701 /nfs/dbraw/zinc/27/77/01/351277701.db2.gz RXGUIWHIADMCFC-UHFFFAOYSA-N 0 0 144.214 1.842 50 0 endogenous,in-man ADAARN CC[C@@H](C)CC(=O)OC 391785 351277722 /nfs/dbraw/zinc/27/77/22/351277722.db2.gz FHASOOYJUZKVFW-ZCFIWIBFSA-N 0 0 130.187 1.596 50 0 ADAARN CC(C)(CO)[C@@H](O)c1ccncc1 391379 351277747 /nfs/dbraw/zinc/27/77/47/351277747.db2.gz XPDJJCYEVIOFLR-VIFPVBQESA-N 0 0 181.235 1.134 50 0 ADAARN OCc1cc2ccccc2cc1CO 393487 351277750 /nfs/dbraw/zinc/27/77/50/351277750.db2.gz DTYJRRQQOLBRGH-UHFFFAOYSA-N 0 0 188.226 1.824 50 0 in-vitro ADAARN OCC[C@H](O)c1ccccc1 391875 351277753 /nfs/dbraw/zinc/27/77/53/351277753.db2.gz RRVFYOSEKOTFOG-VIFPVBQESA-N 0 0 152.193 1.102 50 0 ADAARN O=c1ccc(-c2ccc(F)cc2)n[nH]1 390049 351277759 /nfs/dbraw/zinc/27/77/59/351277759.db2.gz SWHTYHMWPIYECQ-UHFFFAOYSA-N 0 0 190.177 1.576 50 0 in-vitro ADAARN C[C@@H]1NC(=O)O[C@@H]1c1ccccc1 389615 351277761 /nfs/dbraw/zinc/27/77/61/351277761.db2.gz PPIBJOQGAJBQDF-CBAPKCEASA-N 0 0 177.203 1.856 50 0 in-vitro ADAARN OC[C@H]1C2CCC(CC2)[C@@H]1CO 390865 351277766 /nfs/dbraw/zinc/27/77/66/351277766.db2.gz CPIZOXNOIVZVGA-QLEHZGMVSA-N 0 0 170.252 1.023 50 0 ADAARN OCCc1ccsc1 391956 351277777 /nfs/dbraw/zinc/27/77/77/351277777.db2.gz YYPNNBPPDFTQFX-UHFFFAOYSA-N 0 0 128.196 1.283 50 0 in-vitro ADAARN C[C@@]([NH3+])(C(=O)[O-])C1CCCCC1 391633 351277872 /nfs/dbraw/zinc/27/78/72/351277872.db2.gz YXQOVXILWFIANY-VIFPVBQESA-N 0 0 171.240 1.369 50 0 in-vitro ADAARN O=c1cc2ccccc2c[nH]1 389786 351277877 /nfs/dbraw/zinc/27/78/77/351277877.db2.gz GYPOFOQUZZUVQL-UHFFFAOYSA-N 0 0 145.161 1.528 50 0 in-vitro ADAARN C[C@@H]1Cc2ccccc2S1(=O)=O 391486 351277906 /nfs/dbraw/zinc/27/79/06/351277906.db2.gz JYOGGEJXQNWMET-SSDOTTSWSA-N 0 0 182.244 1.405 50 0 ADAARN OCC[C@@H](O)c1ccccc1 391874 351277932 /nfs/dbraw/zinc/27/79/32/351277932.db2.gz RRVFYOSEKOTFOG-SECBINFHSA-N 0 0 152.193 1.102 50 0 in-vitro ADAARN Oc1cccnc1C[NH+]1CCCCC1 393721 351277946 /nfs/dbraw/zinc/27/79/46/351277946.db2.gz BMRGAJCUJCTATP-UHFFFAOYSA-N 0 0 192.262 1.773 50 0 in-vitro ADAARN CCO[C@H]1CCCCO1 393848 351277963 /nfs/dbraw/zinc/27/79/63/351277963.db2.gz BTHLKLUTMYTDFM-SSDOTTSWSA-N 0 0 130.187 1.550 50 0 ADAARN C[C@@H](O)c1nc2ccccc2o1 392546 351277970 /nfs/dbraw/zinc/27/79/70/351277970.db2.gz VWZPVYDIHHKSEE-ZCFIWIBFSA-N 0 0 163.176 1.881 50 0 in-vitro ADAARN OCc1cccc2cccc(CO)c12 392645 351277974 /nfs/dbraw/zinc/27/79/74/351277974.db2.gz DINZUYYYXDLSJE-UHFFFAOYSA-N 0 0 188.226 1.824 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2s1 395576 351278253 /nfs/dbraw/zinc/27/82/53/351278253.db2.gz YEDUAINPPJYDJZ-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN C[C@@H]1CC(=O)NN1c1ccccc1 395026 351278266 /nfs/dbraw/zinc/27/82/66/351278266.db2.gz FIARATPVIIDWJT-MRVPVSSYSA-N 0 0 176.219 1.316 50 0 ADAARN CCO[C@@H]1CCC[C@@H](OCC)O1 394349 351278291 /nfs/dbraw/zinc/27/82/91/351278291.db2.gz BIQXDHHBTSGBPW-IUCAKERBSA-N 0 0 174.240 1.912 50 0 in-vitro ADAARN CC(C)(CO)[C@@H](O)c1ccccc1 395581 351278302 /nfs/dbraw/zinc/27/83/02/351278302.db2.gz UTWCLCFHXYGTTF-JTQLQIEISA-N 0 0 180.247 1.739 50 0 ADAARN CC(C)(O)C(=O)c1ccccc1 395568 351278316 /nfs/dbraw/zinc/27/83/16/351278316.db2.gz XMLYCEVDHLAQEL-UHFFFAOYSA-N 0 0 164.204 1.640 50 0 in-vitro ADAARN C=COC(=O)c1ccccc1 395557 351278341 /nfs/dbraw/zinc/27/83/41/351278341.db2.gz KOZCZZVUFDCZGG-UHFFFAOYSA-N 0 0 148.161 1.987 50 0 in-vitro ADAARN OCCc1cccc(F)c1 395551 351278355 /nfs/dbraw/zinc/27/83/55/351278355.db2.gz MZNBGEKFZCWVES-UHFFFAOYSA-N 0 0 140.157 1.361 50 0 in-vitro ADAARN CC[C@@H](C)OC(C)=O 394787 351278358 /nfs/dbraw/zinc/27/83/58/351278358.db2.gz DCKVNWZUADLDEH-RXMQYKEDSA-N 0 0 116.160 1.348 50 0 ADAARN CCO[C@H]1CCCCC1=O 395606 351278363 /nfs/dbraw/zinc/27/83/63/351278363.db2.gz WBPWDGRYHFQTRC-QMMMGPOBSA-N 0 0 142.198 1.535 50 0 in-vitro ADAARN CCO[P@H](=O)c1ccccc1 395599 351278386 /nfs/dbraw/zinc/27/83/86/351278386.db2.gz UNUJZVUJPIOMGH-UHFFFAOYSA-N 0 0 170.148 1.823 50 0 ADAARN CCO[C@@H]1CCCCO1 393849 351278462 /nfs/dbraw/zinc/27/84/62/351278462.db2.gz BTHLKLUTMYTDFM-ZETCQYMHSA-N 0 0 130.187 1.550 50 0 ADAARN c1ccc(CNCc2ccccn2)nc1 395498 351278500 /nfs/dbraw/zinc/27/85/00/351278500.db2.gz KXZQYLBVMZGIKC-UHFFFAOYSA-N 0 0 199.257 1.766 50 0 in-vitro ADAARN CC(C)(CO)[C@H](O)c1ccccc1 395580 351278523 /nfs/dbraw/zinc/27/85/23/351278523.db2.gz UTWCLCFHXYGTTF-SNVBAGLBSA-N 0 0 180.247 1.739 50 0 ADAARN C[C@@H]1CCC[C@@H](C)N1C=O 394260 351278541 /nfs/dbraw/zinc/27/85/41/351278541.db2.gz ZZSRDYOYTXLWMU-HTQZYQBOSA-N 0 0 141.214 1.406 50 0 ADAARN CCO[C@@H]1CCCCC1=O 395607 351278555 /nfs/dbraw/zinc/27/85/55/351278555.db2.gz WBPWDGRYHFQTRC-MRVPVSSYSA-N 0 0 142.198 1.535 50 0 in-vitro ADAARN CCO[C@H]1CCC[C@H](OCC)O1 394350 351278558 /nfs/dbraw/zinc/27/85/58/351278558.db2.gz BIQXDHHBTSGBPW-RKDXNWHRSA-N 0 0 174.240 1.912 50 0 in-vitro ADAARN OCCc1c[nH]c2ccc(O)cc12 402930 351278889 /nfs/dbraw/zinc/27/88/89/351278889.db2.gz KQROHCSYOGBQGJ-UHFFFAOYSA-N 0 0 177.203 1.408 50 0 endogenous,in-man ADAARN OC[C@H]1Cc2ccccc2N1 403417 351278896 /nfs/dbraw/zinc/27/88/96/351278896.db2.gz GRPOFAKYHPAXNP-MRVPVSSYSA-N 0 0 149.193 1.016 50 0 in-vitro ADAARN CCOc1ccc(CO)cc1OCC 403415 351278923 /nfs/dbraw/zinc/27/89/23/351278923.db2.gz ZOLYZUOLHFXYQD-UHFFFAOYSA-N 0 0 196.246 1.976 50 0 in-vitro ADAARN O[C@@H]1CCCC[C@@]1(O)c1ccccc1 403253 351278949 /nfs/dbraw/zinc/27/89/49/351278949.db2.gz QHNHEYDAIICUDL-VXGBXAGGSA-N 0 0 192.258 1.809 50 0 ADAARN CCOc1cc(C)nc(OCC)n1 399503 351278956 /nfs/dbraw/zinc/27/89/56/351278956.db2.gz LYULECFELHWXDR-UHFFFAOYSA-N 0 0 182.223 1.582 50 0 ADAARN CCOc1c(N)cccc1N 399147 351278984 /nfs/dbraw/zinc/27/89/84/351278984.db2.gz BKDSNCOOXRTURC-UHFFFAOYSA-N 0 0 152.197 1.250 50 0 ADAARN CCO[C@@H]1OC(=O)c2ccccc21 397138 351279041 /nfs/dbraw/zinc/27/90/41/351279041.db2.gz VCBNFFOSUGMASJ-SNVBAGLBSA-N 0 0 178.187 1.892 50 0 ADAARN c1scc2c1OCCO2 403256 351279086 /nfs/dbraw/zinc/27/90/86/351279086.db2.gz GKWLILHTTGWKLQ-UHFFFAOYSA-N 0 0 142.179 1.519 50 0 in-vitro ADAARN CCOc1cc(CO)ccc1OC 401259 351279105 /nfs/dbraw/zinc/27/91/05/351279105.db2.gz DPHGMDVPFZLOBU-UHFFFAOYSA-N 0 0 182.219 1.586 50 0 in-vitro ADAARN CCSc1ncnc2[nH]cnc12 402884 351279129 /nfs/dbraw/zinc/27/91/29/351279129.db2.gz XTJLAIOQORFEOI-UHFFFAOYSA-N 0 0 180.236 1.465 50 0 in-vitro ADAARN CC(C)(O)c1ccncc1 397394 351279137 /nfs/dbraw/zinc/27/91/37/351279137.db2.gz WEQVCDIJDUVSID-UHFFFAOYSA-N 0 0 137.182 1.309 50 0 in-vitro ADAARN S=c1cccc[nH]1 403023 351279191 /nfs/dbraw/zinc/27/91/91/351279191.db2.gz WHMDPDGBKYUEMW-UHFFFAOYSA-N 0 0 111.169 1.744 50 0 in-vivo ADAARN OC[C@H](O)c1ccccc1Cl 403282 351279218 /nfs/dbraw/zinc/27/92/18/351279218.db2.gz YGOPULMDEZVJGI-QMMMGPOBSA-N 0 0 172.611 1.366 50 0 ADAARN c1cc2cc3c(cc2[nH]1)OCO3 403080 351279241 /nfs/dbraw/zinc/27/92/41/351279241.db2.gz HXCHORPNRVSDCD-UHFFFAOYSA-N 0 0 161.160 1.897 50 0 biogenic,in-vitro ADAARN OCc1ccc(F)cc1Cl 403443 351279248 /nfs/dbraw/zinc/27/92/48/351279248.db2.gz ZUHMDLLAHZUDRE-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 in-vitro ADAARN CCOc1cccc(CO)c1 403454 351279270 /nfs/dbraw/zinc/27/92/70/351279270.db2.gz PDYCXUZHSKLETQ-UHFFFAOYSA-N 0 0 152.193 1.578 50 0 in-vitro ADAARN CCSc1ncc(C)cn1 399398 351279312 /nfs/dbraw/zinc/27/93/12/351279312.db2.gz DIALNBZJLDKZRP-UHFFFAOYSA-N 0 0 154.238 1.897 50 0 ADAARN OCc1cc(F)c(F)cc1F 403442 351279363 /nfs/dbraw/zinc/27/93/63/351279363.db2.gz NRXZCCOHXZFHBV-UHFFFAOYSA-N 0 0 162.110 1.596 50 0 in-vitro ADAARN O[C@H]1CCCC[C@]1(O)c1ccccc1 403254 351279369 /nfs/dbraw/zinc/27/93/69/351279369.db2.gz QHNHEYDAIICUDL-RYUDHWBXSA-N 0 0 192.258 1.809 50 0 ADAARN CCOc1ccccc1CO 406943 351279776 /nfs/dbraw/zinc/27/97/76/351279776.db2.gz ICJVQAHPHKYCNU-UHFFFAOYSA-N 0 0 152.193 1.578 50 0 in-vitro ADAARN c1ccc(Cn2cccn2)cc1 406387 351279744 /nfs/dbraw/zinc/27/97/44/351279744.db2.gz AKQAJYLKBCWJBV-UHFFFAOYSA-N 0 0 158.204 1.931 50 0 ADAARN C[C@@H](c1ccccc1)[C@H]([NH3+])C(=O)[O-] 406111 351279757 /nfs/dbraw/zinc/27/97/57/351279757.db2.gz IRZQDMYEJPNDEN-CBAPKCEASA-N 0 0 179.219 1.202 50 0 biogenic,in-vitro ADAARN O=c1[nH]c2ccc(Cl)cc2c(=O)o1 404325 351279786 /nfs/dbraw/zinc/27/97/86/351279786.db2.gz MYQFJMYJVJRSGP-UHFFFAOYSA-N 0 0 197.577 1.135 50 0 in-vitro ADAARN NNc1cccc2cccnc12 406671 351279796 /nfs/dbraw/zinc/27/97/96/351279796.db2.gz HJJRRHBSMQOZQH-UHFFFAOYSA-N 0 0 159.192 1.520 50 0 in-vitro ADAARN COc1cc(OC)c(OC)cc1CO 406942 351279807 /nfs/dbraw/zinc/27/98/07/351279807.db2.gz XJNCXXBIDXLPMG-UHFFFAOYSA-N 0 0 198.218 1.205 50 0 in-vitro ADAARN OCc1cc(F)ccc1F 409279 351279811 /nfs/dbraw/zinc/27/98/11/351279811.db2.gz KIKCAPPVFQLOIU-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vitro ADAARN CCNC(=O)c1ccccc1C 406726 351279823 /nfs/dbraw/zinc/27/98/23/351279823.db2.gz HRJDPMNBBKGHKT-UHFFFAOYSA-N 0 0 163.220 1.745 50 0 ADAARN O=c1[nH]c2ccccc2c2ocnc12 424518 351279826 /nfs/dbraw/zinc/27/98/26/351279826.db2.gz CZZJTLFINCRIQK-UHFFFAOYSA-N 0 0 186.170 1.669 50 0 ADAARN CCOc1ccccc1O 404747 351279832 /nfs/dbraw/zinc/27/98/32/351279832.db2.gz MOEFFSWKSMRFRQ-UHFFFAOYSA-N 0 0 138.166 1.791 50 0 in-vitro ADAARN CCOc1cc(CO)cc(OCC)c1 403464 351279875 /nfs/dbraw/zinc/27/98/75/351279875.db2.gz YNXRSVKMHZMSOA-UHFFFAOYSA-N 0 0 196.246 1.976 50 0 ADAARN OCc1ccc(F)cc1F 409278 351279894 /nfs/dbraw/zinc/27/98/94/351279894.db2.gz NIJZBWHOHNWJBX-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vivo ADAARN c1ccc2cnncc2c1 404458 351279955 /nfs/dbraw/zinc/27/99/55/351279955.db2.gz LFSXCDWNBUNEEM-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN CC(C)C(=O)NC(C)(C)C 405594 351279985 /nfs/dbraw/zinc/27/99/85/351279985.db2.gz OEIZGTXQZLSLFL-UHFFFAOYSA-N 0 0 143.230 1.557 50 0 ADAARN CCOc1ccc(C(N)=O)cc1 409273 351279991 /nfs/dbraw/zinc/27/99/91/351279991.db2.gz AZEIRPAUJXANCS-UHFFFAOYSA-N 0 0 165.192 1.184 50 0 in-vitro ADAARN OCc1ccc(Br)cc1 404753 351280054 /nfs/dbraw/zinc/28/00/54/351280054.db2.gz VEDDBHYQWFOITD-UHFFFAOYSA-N 0 0 187.036 1.941 50 0 in-vivo ADAARN CCOc1ccccc1NC=O 409962 351280079 /nfs/dbraw/zinc/28/00/79/351280079.db2.gz HPOVOZXVSDQDGY-UHFFFAOYSA-N 0 0 165.192 1.654 50 0 ADAARN Oc1ccccc1C(=S)S 406664 351280110 /nfs/dbraw/zinc/28/01/10/351280110.db2.gz AJQLEJAVGARHGQ-UHFFFAOYSA-N 0 0 170.258 1.998 50 0 in-vitro ADAARN Oc1cc(F)ccc1F 409280 351280146 /nfs/dbraw/zinc/28/01/46/351280146.db2.gz INXKVYFOWNAVMU-UHFFFAOYSA-N 0 0 130.093 1.670 50 0 in-vivo ADAARN Cc1cc(F)ccc1N 406935 351280193 /nfs/dbraw/zinc/28/01/93/351280193.db2.gz KMHLGVTVACLEJE-UHFFFAOYSA-N 0 0 125.146 1.716 50 0 ADAARN OCCc1ccccc1F 407056 351280287 /nfs/dbraw/zinc/28/02/87/351280287.db2.gz HNIGZVZDWCTFPR-UHFFFAOYSA-N 0 0 140.157 1.361 50 0 ADAARN OCc1cccc(Br)c1 406923 351280289 /nfs/dbraw/zinc/28/02/89/351280289.db2.gz FSWNRRSWFBXQCL-UHFFFAOYSA-N 0 0 187.036 1.941 50 0 in-vitro ADAARN Oc1cccc2cnccc12 404427 351280291 /nfs/dbraw/zinc/28/02/91/351280291.db2.gz CSNXUYRHPXGSJD-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 biogenic,in-vitro ADAARN OC1CSCCCSC1 407113 351280296 /nfs/dbraw/zinc/28/02/96/351280296.db2.gz WUMSAPPXLGVSSD-UHFFFAOYSA-N 0 0 164.295 1.217 50 0 ADAARN c1ccc(-n2cccn2)cc1 409243 351280317 /nfs/dbraw/zinc/28/03/17/351280317.db2.gz WITMXBRCQWOZPX-UHFFFAOYSA-N 0 0 144.177 1.872 50 0 in-vitro ADAARN Oc1cc(F)cc(F)c1 406989 351280345 /nfs/dbraw/zinc/28/03/45/351280345.db2.gz HJSSBIMVTMYKPD-UHFFFAOYSA-N 0 0 130.093 1.670 50 0 in-vivo ADAARN OCc1c(F)cccc1F 409199 351280353 /nfs/dbraw/zinc/28/03/53/351280353.db2.gz LVICICZQETYOGS-UHFFFAOYSA-N 0 0 144.120 1.457 50 0 in-vitro ADAARN C[C@@H](O)c1ccc(N)cc1 404059 351280393 /nfs/dbraw/zinc/28/03/93/351280393.db2.gz JDEYBJHOTWGYFE-ZCFIWIBFSA-N 0 0 137.182 1.322 50 0 in-vitro ADAARN CCOc1ccc(CCO)cc1OC 405281 351280422 /nfs/dbraw/zinc/28/04/22/351280422.db2.gz XYPMGJKFSRTMFY-UHFFFAOYSA-N 0 0 196.246 1.629 50 0 ADAARN C[C@@H](O)c1cccc(N)c1 404425 351280450 /nfs/dbraw/zinc/28/04/50/351280450.db2.gz QPKNDHZQPGMLCJ-ZCFIWIBFSA-N 0 0 137.182 1.322 50 0 in-vitro ADAARN c1ccn2ccnc2c1 409233 351280459 /nfs/dbraw/zinc/28/04/59/351280459.db2.gz UTCSSFWDNNEEBH-UHFFFAOYSA-N 0 0 118.139 1.334 50 0 in-vitro ADAARN CCOc1cc2c(cc1CO)OCO2 479403 351280684 /nfs/dbraw/zinc/28/06/84/351280684.db2.gz WLQFPGHRNYNTAW-UHFFFAOYSA-N 0 0 196.202 1.306 50 0 ADAARN c1cncc(-c2ccnc3ncnn23)c1 480034 351280803 /nfs/dbraw/zinc/28/08/03/351280803.db2.gz YNCXRTXPSYRMKJ-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN CCS[C@@H]1C[C@H](C)NC(=S)N1 495630 351280876 /nfs/dbraw/zinc/28/08/76/351280876.db2.gz WRTPVDVYQUEGIB-NTSWFWBYSA-N 0 0 190.337 1.322 50 0 ADAARN CCS[C@@H]1C[C@@H](C)NC(=S)N1 495628 351281024 /nfs/dbraw/zinc/28/10/24/351281024.db2.gz WRTPVDVYQUEGIB-PHDIDXHHSA-N 0 0 190.337 1.322 50 0 ADAARN CCS[C@H]1C[C@H](C)NC(=S)N1 495629 351281079 /nfs/dbraw/zinc/28/10/79/351281079.db2.gz WRTPVDVYQUEGIB-WDSKDSINSA-N 0 0 190.337 1.322 50 0 ADAARN OCc1ccnc2c(O)cccc12 500561 351281146 /nfs/dbraw/zinc/28/11/46/351281146.db2.gz STAXGMKKJCRDRH-UHFFFAOYSA-N 0 0 175.187 1.433 50 0 ADAARN c1ccc(-c2ccnc3ncnn23)cc1 480020 351281196 /nfs/dbraw/zinc/28/11/96/351281196.db2.gz NJZKWMXLDGCTGY-UHFFFAOYSA-N 0 0 196.213 1.791 50 0 ADAARN O=c1cccc(-c2cccnc2)o1 518803 351281260 /nfs/dbraw/zinc/28/12/60/351281260.db2.gz KVSOUDFOHIENPY-UHFFFAOYSA-N 0 0 173.171 1.702 50 0 biogenic ADAARN c1cncc(-n2nc3ccccc3n2)c1 494417 351281398 /nfs/dbraw/zinc/28/13/98/351281398.db2.gz MMYPWKIFIZMAMV-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN CC(C)CC(=O)NN1CCCCC1 484412 351281404 /nfs/dbraw/zinc/28/14/04/351281404.db2.gz PHPXJFQZPHVBFT-UHFFFAOYSA-N 0 0 184.283 1.550 50 0 ADAARN c1ccc(-n2nnc3ccccc32)nc1 492753 351281435 /nfs/dbraw/zinc/28/14/35/351281435.db2.gz CPWBWUGSSFRASR-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 in-vitro ADAARN C[C@@H](O)c1nc2ccccc2n1C 492386 351281474 /nfs/dbraw/zinc/28/14/74/351281474.db2.gz HXNWGBPRRHESCL-SSDOTTSWSA-N 0 0 176.219 1.627 50 0 in-vitro ADAARN CC[C@@H](C)C(=O)Nc1nnc(C)s1 477657 351281481 /nfs/dbraw/zinc/28/14/81/351281481.db2.gz ITJJQRRAKAXBSE-RXMQYKEDSA-N 0 0 199.279 1.831 50 0 ADAARN CCS[C@H]1C[C@@H](C)NC(=S)N1 495627 351281494 /nfs/dbraw/zinc/28/14/94/351281494.db2.gz WRTPVDVYQUEGIB-RITPCOANSA-N 0 0 190.337 1.322 50 0 ADAARN S=C(NC1CCCC1)NC1CC1 477732 351281507 /nfs/dbraw/zinc/28/15/07/351281507.db2.gz MFTYWRZSDQVJSU-UHFFFAOYSA-N 0 0 184.308 1.556 50 0 ADAARN C[C@@H](c1ccccc1)N1CC(O)C1 771812 351281794 /nfs/dbraw/zinc/28/17/94/351281794.db2.gz DILWWMFEHWWBCX-VIFPVBQESA-N 0 0 177.247 1.424 50 0 ADAARN CCSc1nccc(C)n1 574238 351281870 /nfs/dbraw/zinc/28/18/70/351281870.db2.gz UMWCDWFRCQLEMU-UHFFFAOYSA-N 0 0 154.238 1.897 50 0 ADAARN CC[C@@H](C)C(=O)Nc1cc(C)on1 551266 351281976 /nfs/dbraw/zinc/28/19/76/351281976.db2.gz PLBXGKGBIWQKSK-ZCFIWIBFSA-N 0 0 182.223 1.968 50 0 ADAARN C[C@@H](O)c1ccccc1 896626 351282194 /nfs/dbraw/zinc/28/21/94/351282194.db2.gz WAPNOHKVXSQRPX-SSDOTTSWSA-N 0 0 122.167 1.740 50 0 endogenous,in-man ADAARN C[C@@H](O)c1nc2cc(N)ccc2n1C 804273 351282223 /nfs/dbraw/zinc/28/22/23/351282223.db2.gz PTLXUUYCWGCBOB-ZCFIWIBFSA-N 0 0 191.234 1.209 50 0 ADAARN c1coc(CNCc2ccncc2)c1 792251 351282483 /nfs/dbraw/zinc/28/24/83/351282483.db2.gz XOSIAFIXOKLHFK-UHFFFAOYSA-N 0 0 188.230 1.964 50 0 ADAARN OCCc1ccccc1 895934 351282538 /nfs/dbraw/zinc/28/25/38/351282538.db2.gz WRMNZCZEMHIOCP-UHFFFAOYSA-N 0 0 122.167 1.221 50 0 endogenous,in-man ADAARN CC(C)C(=O)Nc1cccc(N)c1 570137 351282558 /nfs/dbraw/zinc/28/25/58/351282558.db2.gz HAUYNXLUELAHAQ-UHFFFAOYSA-N 0 0 178.235 1.863 50 0 in-vitro ADAARN c1csc(CNn2cnnc2)c1 580953 351282562 /nfs/dbraw/zinc/28/25/62/351282562.db2.gz WWXCIWIBSPJJHN-UHFFFAOYSA-N 0 0 180.236 1.083 50 0 ADAARN C[C@@H]1CCCC[N@@H+]1CCC(=O)[O-] 814476 351282565 /nfs/dbraw/zinc/28/25/65/351282565.db2.gz YRXGDMFQJSOMRN-MRVPVSSYSA-N 0 0 171.240 1.336 50 0 in-vitro ADAARN OCc1ccccc1 895302 351282575 /nfs/dbraw/zinc/28/25/75/351282575.db2.gz WVDDGKGOMKODPV-UHFFFAOYSA-N 0 0 108.140 1.179 50 0 endogenous,fda ADAARN O[C@@H]1CCc2ccccc21 901097 351282907 /nfs/dbraw/zinc/28/29/07/351282907.db2.gz YIAPLDFPUUJILH-SECBINFHSA-N 0 0 134.178 1.666 50 0 in-man ADAARN CC1(C)C(=O)Nc2ccc(O)cc21 968596 351283085 /nfs/dbraw/zinc/28/30/85/351283085.db2.gz IVMYKLYNZCWHTC-UHFFFAOYSA-N 0 0 177.203 1.622 50 0 in-vitro ADAARN ONc1ccccc1 901466 351283120 /nfs/dbraw/zinc/28/31/20/351283120.db2.gz CKRZKMFTZCFYGB-UHFFFAOYSA-N 0 0 109.128 1.488 50 0 in-vitro,metabolite ADAARN O=Cc1c(Cl)nc2sccn12 947108 351283355 /nfs/dbraw/zinc/28/33/55/351283355.db2.gz ZUBBEEJDPFMKHA-UHFFFAOYSA-N 0 0 186.623 1.862 50 0 in-vitro ADAARN c1ccc2c(c1)CCN2 967454 351283379 /nfs/dbraw/zinc/28/33/79/351283379.db2.gz LPAGFVYQRIESJQ-UHFFFAOYSA-N 0 0 119.167 1.655 50 0 in-vitro ADAARN S=C1N=NCN1c1ccccc1 1041959 351283448 /nfs/dbraw/zinc/28/34/48/351283448.db2.gz PUGUFBAPNSPHHY-UHFFFAOYSA-N 0 0 177.232 1.556 50 0 in-vitro ADAARN c1ccccc1 967532 351283475 /nfs/dbraw/zinc/28/34/75/351283475.db2.gz UHOVQNZJYSORNB-UHFFFAOYSA-N 0 0 78.114 1.687 50 0 in-man,metabolite ADAARN O[C@H]1CCc2ccccc21 901099 351283483 /nfs/dbraw/zinc/28/34/83/351283483.db2.gz YIAPLDFPUUJILH-VIFPVBQESA-N 0 0 134.178 1.666 50 0 in-man ADAARN C[C@@H]1C(=O)C[C@@H](C(C)(C)C)CN1C 1296179 351283893 /nfs/dbraw/zinc/28/38/93/351283893.db2.gz XDPTWFUYZSATFF-RKDXNWHRSA-N 0 0 183.295 1.942 50 0 ADAARN C[C@@H]1CC[C@@H](CO)[C@@H](CO)C1 1319230 351283957 /nfs/dbraw/zinc/28/39/57/351283957.db2.gz VLTRIBKOTVZSAS-HRDYMLBCSA-N 0 0 158.241 1.023 50 0 ADAARN Oc1cccc(-c2csnn2)c1 1383138 351283991 /nfs/dbraw/zinc/28/39/91/351283991.db2.gz IZLRQXRSXFYSEQ-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 in-vitro ADAARN O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 1095855 351284005 /nfs/dbraw/zinc/28/40/05/351284005.db2.gz FKZJBAXKHJIQDU-IGORNWKESA-N 0 0 152.237 1.803 50 0 ADAARN c1cc2snnc2c2nonc12 1279110 351284015 /nfs/dbraw/zinc/28/40/15/351284015.db2.gz GRVNTLWSLLCHFJ-UHFFFAOYSA-N 0 0 178.176 1.228 50 0 ADAARN c1cncc(-c2cn[nH]c2)c1 1301230 351284047 /nfs/dbraw/zinc/28/40/47/351284047.db2.gz KFDSXKNTZIGCHU-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN S=c1[nH]c2cc3c(cc2[nH]1)OCO3 1315052 351284117 /nfs/dbraw/zinc/28/41/17/351284117.db2.gz GCYRHKXYWGNOJK-UHFFFAOYSA-N 0 0 194.215 1.954 50 0 ADAARN C[C@@H]1CC(=O)C(C)(C)N(C)C1 1296065 351284198 /nfs/dbraw/zinc/28/41/98/351284198.db2.gz YRDHEJROWHVLPI-SSDOTTSWSA-N 0 0 155.241 1.306 50 0 ADAARN OC12CC3CC(CC(C3)C1)C2 1297856 351284216 /nfs/dbraw/zinc/28/42/16/351284216.db2.gz VLLNJDMHDJRNFK-UHFFFAOYSA-N 0 0 152.237 1.948 50 0 in-vitro ADAARN c1cc(-c2cn[nH]c2)ccn1 1301197 351284291 /nfs/dbraw/zinc/28/42/91/351284291.db2.gz TZDKFMFJVGNYLS-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN O=Cc1csc(C=O)c1 1296257 351284295 /nfs/dbraw/zinc/28/42/95/351284295.db2.gz JJUMWUDQTQMMGT-UHFFFAOYSA-N 0 0 140.163 1.373 50 0 in-vitro ADAARN S=C1CCSC(=S)N1 1072812 351284302 /nfs/dbraw/zinc/28/43/02/351284302.db2.gz MOLNRZMZTRADMZ-UHFFFAOYSA-N 0 0 163.292 1.325 50 0 ADAARN OC[C@@]1(O)CC[C@H]2CCCC[C@H]2C1 1318564 351284310 /nfs/dbraw/zinc/28/43/10/351284310.db2.gz VTQZYDUQPCYDPN-OUAUKWLOSA-N 0 0 184.279 1.700 50 0 ADAARN CC(C)C(NS(C)(=O)=O)C(C)C 1099409 351284381 /nfs/dbraw/zinc/28/43/81/351284381.db2.gz NASJJNYMVXVADO-UHFFFAOYSA-N 0 0 193.312 1.216 50 0 ADAARN O=S1(=O)CC[C@H]2CC=CC[C@H]21 1232750 351284419 /nfs/dbraw/zinc/28/44/19/351284419.db2.gz NTHADLFTOIMHGB-HTQZYQBOSA-N 0 0 172.249 1.140 50 0 ADAARN O=Cc1cc2cc(F)ccc2[nH]c1=O 1354257 351284477 /nfs/dbraw/zinc/28/44/77/351284477.db2.gz GLNGBIRVXPEKBQ-UHFFFAOYSA-N 0 0 191.161 1.480 50 0 in-vitro ADAARN c1cc(-c2csnn2)ccn1 1383115 351284575 /nfs/dbraw/zinc/28/45/75/351284575.db2.gz CBBNSZNUEUONCU-UHFFFAOYSA-N 0 0 163.205 1.600 50 0 in-vitro ADAARN C[C@@H](O)c1ccoc1 1403558 351284887 /nfs/dbraw/zinc/28/48/87/351284887.db2.gz JFYCKQFLCOKZGA-RXMQYKEDSA-N 0 0 112.128 1.333 50 0 biogenic,in-vitro ADAARN OCc1ccc2c(c1)CCC2 1436191 351284969 /nfs/dbraw/zinc/28/49/69/351284969.db2.gz SJKGAFDWIVOCSE-UHFFFAOYSA-N 0 0 148.205 1.668 50 0 ADAARN OCc1ccc2n[nH]cc2c1 1435963 351284997 /nfs/dbraw/zinc/28/49/97/351284997.db2.gz UIXLZPHPSJUXBX-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN C[C@@H]1CN(c2cnns2)C[C@@H](C)O1 1416817 351285043 /nfs/dbraw/zinc/28/50/43/351285043.db2.gz LAKSIEWLQSAWDQ-RNFRBKRXSA-N 0 0 199.279 1.152 50 0 ADAARN c1ccn(-c2cnccn2)c1 1393921 351285129 /nfs/dbraw/zinc/28/51/29/351285129.db2.gz WWQUVXJLPCHNMM-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN c1coc(-c2ccnc3ncnn23)c1 1389323 351285137 /nfs/dbraw/zinc/28/51/37/351285137.db2.gz ULVULLUWKSHJFU-UHFFFAOYSA-N 0 0 186.174 1.384 50 0 ADAARN OCCn1ccc(-c2ccco2)n1 1394860 351285152 /nfs/dbraw/zinc/28/51/52/351285152.db2.gz OQZLHILUYAZRBX-UHFFFAOYSA-N 0 0 178.191 1.135 50 0 ADAARN c1ccc2[nH]c(Cn3cncn3)nc2c1 1387898 351285184 /nfs/dbraw/zinc/28/51/84/351285184.db2.gz QTGTWRQAEQEXKD-UHFFFAOYSA-N 0 0 199.217 1.203 50 0 ADAARN O=Cc1cnc(Cl)s1 1392611 351285195 /nfs/dbraw/zinc/28/51/95/351285195.db2.gz PKCBQQXHFIDIIG-UHFFFAOYSA-N 0 0 147.586 1.609 50 0 in-vitro ADAARN CCSc1ncc(CO)n1C 1387834 351285254 /nfs/dbraw/zinc/28/52/54/351285254.db2.gz VPYMPZGALQAUAI-UHFFFAOYSA-N 0 0 172.253 1.024 50 0 ADAARN O=Cc1ccc2c(c1)CCC2 1420804 351285332 /nfs/dbraw/zinc/28/53/32/351285332.db2.gz YNGGRNROMJXLCP-UHFFFAOYSA-N 0 0 146.189 1.988 50 0 in-vitro ADAARN Sc1nnc2oc3ccccc3n12 1430869 351285341 /nfs/dbraw/zinc/28/53/41/351285341.db2.gz KPEGFQOPPOCTBZ-UHFFFAOYSA-N 0 0 191.215 1.764 50 0 ADAARN OCc1cc(Cl)ncc1Cl 1393654 351285365 /nfs/dbraw/zinc/28/53/65/351285365.db2.gz ANEJVRSCWQZIPR-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN CCOc1sc(C)c(C)c(=O)c1N 1427384 351285469 /nfs/dbraw/zinc/28/54/69/351285469.db2.gz UTPBRNXZSSFVLC-UHFFFAOYSA-N 0 0 199.275 1.706 50 0 ADAARN CCOc1ccc(C=O)cc1OC 1410681 351285474 /nfs/dbraw/zinc/28/54/74/351285474.db2.gz BERFDQAMXIBOHM-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 endogenous,in-man ADAARN c1cc(-c2ccc3c(c2)OCO3)n[nH]1 1390251 351285492 /nfs/dbraw/zinc/28/54/92/351285492.db2.gz LOPAFWMOCZGHFX-UHFFFAOYSA-N 0 0 188.186 1.805 50 0 in-vitro ADAARN c1ccc(COn2ccnc2)cc1 1387014 351285505 /nfs/dbraw/zinc/28/55/05/351285505.db2.gz AGJCQEWHSOFIOP-UHFFFAOYSA-N 0 0 174.203 1.512 50 0 in-vitro ADAARN O[C@@H]1CCCc2ncccc21 1435924 351285515 /nfs/dbraw/zinc/28/55/15/351285515.db2.gz LANQCUHPUQHIAO-SECBINFHSA-N 0 0 149.193 1.451 50 0 ADAARN c1ccc(-c2ccnc3ncnn23)nc1 1389324 351285517 /nfs/dbraw/zinc/28/55/17/351285517.db2.gz LUPDLHDPSYIBAC-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN O=Cc1[nH]c(Cl)c(C=O)c1Cl 1388465 351285543 /nfs/dbraw/zinc/28/55/43/351285543.db2.gz WXAGUHKVWPKZMQ-UHFFFAOYSA-N 0 0 192.001 1.947 50 0 ADAARN CC[C@@H](C)NC(=O)c1ccc[nH]1 1404009 351285574 /nfs/dbraw/zinc/28/55/74/351285574.db2.gz SKUJDUYBDRNPCS-SSDOTTSWSA-N 0 0 166.224 1.543 50 0 ADAARN O=c1cc[nH]c2cc(F)c(F)cc12 1432393 351285583 /nfs/dbraw/zinc/28/55/83/351285583.db2.gz XMNIOWFLDGXFJS-UHFFFAOYSA-N 0 0 181.141 1.806 50 0 in-vitro ADAARN CCOc1cccc2nnc(CC)n12 1394518 351285588 /nfs/dbraw/zinc/28/55/88/351285588.db2.gz GBBPWZINALGTPA-UHFFFAOYSA-N 0 0 191.234 1.690 50 0 ADAARN O=Cc1cnc(N2CCCCC2)s1 1392622 351285598 /nfs/dbraw/zinc/28/55/98/351285598.db2.gz NWOAHSDBLWFXAG-UHFFFAOYSA-N 0 0 196.275 1.946 50 0 in-vitro ADAARN S=C1NCCCc2occc21 1390184 351285601 /nfs/dbraw/zinc/28/56/01/351285601.db2.gz IXGMSZXFEDMAFQ-UHFFFAOYSA-N 0 0 167.233 1.491 50 0 ADAARN O[C@@H]1C=Cc2ccccc2[C@H]1O 1529975 351286245 /nfs/dbraw/zinc/28/62/45/351286245.db2.gz QPUHWUSUBHNZCG-NXEZZACHSA-N 0 0 162.188 1.108 50 0 in-man ADAARN O=Cc1cccn1Cc1cccnc1 1527329 351286270 /nfs/dbraw/zinc/28/62/70/351286270.db2.gz RUHXZRGZYVDLFT-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN CC[C@@H](C)NC(=O)c1ccc(N)cc1 1513463 351285993 /nfs/dbraw/zinc/28/59/93/351285993.db2.gz RTELBMMPQVGHFB-MRVPVSSYSA-N 0 0 192.262 1.797 50 0 in-vitro ADAARN OCc1cc(Cl)nc(Cl)c1 1494995 351286013 /nfs/dbraw/zinc/28/60/13/351286013.db2.gz YDGJTFCKLFLWFM-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 ADAARN OCC(CO)C1CCCCC1 1504590 351286023 /nfs/dbraw/zinc/28/60/23/351286023.db2.gz CMNVSZHIHFLQFS-UHFFFAOYSA-N 0 0 158.241 1.168 50 0 ADAARN O=Cc1cccn1Cc1ccccn1 1527328 351286047 /nfs/dbraw/zinc/28/60/47/351286047.db2.gz YXISMHMPFYBWTP-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN O=Cc1cccn1Cc1ccncc1 1527330 351286121 /nfs/dbraw/zinc/28/61/21/351286121.db2.gz IYAUMZCFVDYRKH-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 ADAARN c1ccc2nc3c(nc2c1)NON3 1504994 351286136 /nfs/dbraw/zinc/28/61/36/351286136.db2.gz WHMDXBDPUHMQQS-UHFFFAOYSA-N 0 0 174.163 1.314 50 0 ADAARN c1cnc(-n2cccc2)nc1 1519974 351286325 /nfs/dbraw/zinc/28/63/25/351286325.db2.gz MPAYSRXXGJTDIM-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN CCOc1ccc(N)c(N)c1 1477244 351286332 /nfs/dbraw/zinc/28/63/32/351286332.db2.gz KLLREYQZEOLXHA-UHFFFAOYSA-N 0 0 152.197 1.250 50 0 ADAARN c1ccn(-c2nccs2)c1 1519977 351286340 /nfs/dbraw/zinc/28/63/40/351286340.db2.gz UXSYEXOXNYUQHT-UHFFFAOYSA-N 0 0 150.206 1.934 50 0 ADAARN C[C@@H]1CCCC[C@@H]1CO 1562408 351287035 /nfs/dbraw/zinc/28/70/35/351287035.db2.gz NIDINIHOPRFWFJ-HTQZYQBOSA-N 0 0 128.215 1.805 50 0 ADAARN O[C@H]1CSCc2ccccc21 1558217 351287217 /nfs/dbraw/zinc/28/72/17/351287217.db2.gz LMGWYNSDSPJQFX-VIFPVBQESA-N 0 0 166.245 1.967 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@H]1CO 1562406 351287254 /nfs/dbraw/zinc/28/72/54/351287254.db2.gz NIDINIHOPRFWFJ-SFYZADRCSA-N 0 0 128.215 1.805 50 0 ADAARN CC(C)CC(C)(C)O 1562154 351287261 /nfs/dbraw/zinc/28/72/61/351287261.db2.gz FMLSQAUAAGVTJO-UHFFFAOYSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN O[C@@H]1CCC[C@H]2CCC[C@@H]12 1571243 351287545 /nfs/dbraw/zinc/28/75/45/351287545.db2.gz RMRXFRZQQUJSED-IWSPIJDZSA-N 0 0 140.226 1.948 50 0 ADAARN O=c1[nH]c2cc(Cl)ccc2c(=O)o1 1569171 351287751 /nfs/dbraw/zinc/28/77/51/351287751.db2.gz QRUPDIJQZCABTC-UHFFFAOYSA-N 0 0 197.577 1.135 50 0 in-vitro ADAARN O[C@@H]1CC[C@H]2CCC[C@@H]2C1 1571245 351287794 /nfs/dbraw/zinc/28/77/94/351287794.db2.gz IGRYUSXMPCQPHK-IWSPIJDZSA-N 0 0 140.226 1.948 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C)C1=O 1575590 351288147 /nfs/dbraw/zinc/28/81/47/351288147.db2.gz MKLARKDYEBNZFK-PHDIDXHHSA-N 0 0 112.172 1.622 50 0 ADAARN OCc1cnccc1Cl 1585512 351288225 /nfs/dbraw/zinc/28/82/25/351288225.db2.gz FYKNUGKDTZRYJM-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN OCCOc1ccccc1 1577061 351288464 /nfs/dbraw/zinc/28/84/64/351288464.db2.gz QCDWFXQBSFUVSP-UHFFFAOYSA-N 0 0 138.166 1.058 50 0 endogenous,world ADAARN CCSc1nc(N)c2[nH]cnc2n1 1579624 351288479 /nfs/dbraw/zinc/28/84/79/351288479.db2.gz OYUJKXQJBKRXFI-UHFFFAOYSA-N 0 0 195.251 1.047 50 0 ADAARN CC(C)(C)SCCO 1577226 351288509 /nfs/dbraw/zinc/28/85/09/351288509.db2.gz INULQKSPBVGHOU-UHFFFAOYSA-N 0 0 134.244 1.510 50 0 in-vitro ADAARN CC[C@@H](C)[C@@H](C)O 1598471 351288927 /nfs/dbraw/zinc/28/89/27/351288927.db2.gz ZXNBBWHRUSXUFZ-PHDIDXHHSA-N 0 0 102.177 1.413 50 0 in-vitro ADAARN CC[C@@H](C)[C@H](O)CC 1592396 351288957 /nfs/dbraw/zinc/28/89/57/351288957.db2.gz NZPGYIBESMMUFU-RNFRBKRXSA-N 0 0 116.204 1.803 50 0 in-vitro ADAARN CC[C@@H](C)CO 1586738 351289103 /nfs/dbraw/zinc/28/91/03/351289103.db2.gz QPRQEDXDYOZYLA-RXMQYKEDSA-N 0 0 88.150 1.025 50 0 endogenous,in-man ADAARN C[C@@H]1CCC[C@@H](C)C1O 1587613 351289123 /nfs/dbraw/zinc/28/91/23/351289123.db2.gz MOISVRZIQDQVPF-RNFRBKRXSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN OCCCCOc1ccccc1 1591835 351289256 /nfs/dbraw/zinc/28/92/56/351289256.db2.gz OYQUCYCSSADEIC-UHFFFAOYSA-N 0 0 166.220 1.838 50 0 in-vitro ADAARN CC[C@@H](C)[C@H](C)O 1598473 351289192 /nfs/dbraw/zinc/28/91/92/351289192.db2.gz ZXNBBWHRUSXUFZ-RITPCOANSA-N 0 0 102.177 1.413 50 0 in-vitro ADAARN CC(C)(O)c1ccccc1 1591819 351289204 /nfs/dbraw/zinc/28/92/04/351289204.db2.gz BDCFWIDZNLCTMF-UHFFFAOYSA-N 0 0 136.194 1.914 50 0 biogenic,in-vitro ADAARN OCCOC1CCCCC1 1591856 351289245 /nfs/dbraw/zinc/28/92/45/351289245.db2.gz RFHPMEOKJKCEFR-UHFFFAOYSA-N 0 0 144.214 1.328 50 0 in-vitro ADAARN OC[C@H](O)c1ccc(Cl)cc1 1593656 351289267 /nfs/dbraw/zinc/28/92/67/351289267.db2.gz QIVMDIMEYSDOSD-QMMMGPOBSA-N 0 0 172.611 1.366 50 0 ADAARN CCOc1ccc(C(=O)C=O)cc1 1593395 351289284 /nfs/dbraw/zinc/28/92/84/351289284.db2.gz DHUGUISSXSSEKE-UHFFFAOYSA-N 0 0 178.187 1.467 50 0 in-vitro ADAARN OCC1Cc2ccccc2C1 1589726 351289344 /nfs/dbraw/zinc/28/93/44/351289344.db2.gz ULVJTHHSGWAIOA-UHFFFAOYSA-N 0 0 148.205 1.394 50 0 in-vitro ADAARN OC[C@H]1C[C@H]2C=C[C@@H]1C2 1595413 351289365 /nfs/dbraw/zinc/28/93/65/351289365.db2.gz LUMNWCHHXDUKFI-XLPZGREQSA-N 0 0 124.183 1.191 50 0 ADAARN CCOc1ccc(C(=O)OC)cc1 1586629 351289390 /nfs/dbraw/zinc/28/93/90/351289390.db2.gz RNHXTCZZACTEMK-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN CCOc1ccccc1C(=O)NC 1599172 351289989 /nfs/dbraw/zinc/28/99/89/351289989.db2.gz LKMUDFIWFHZKIQ-UHFFFAOYSA-N 0 0 179.219 1.445 50 0 ADAARN OCCOCCOc1ccccc1 1599304 351289999 /nfs/dbraw/zinc/28/99/99/351289999.db2.gz ZUAURMBNZUCEAF-UHFFFAOYSA-N 0 0 182.219 1.074 50 0 in-vitro ADAARN CCOP(=O)(CC(C)=O)OCC 1600931 351290041 /nfs/dbraw/zinc/29/00/41/351290041.db2.gz RSAFKRSMGOSHRK-UHFFFAOYSA-N 0 0 194.167 1.842 50 0 ADAARN CCOc1cccc(N)c1N 1605025 351290081 /nfs/dbraw/zinc/29/00/81/351290081.db2.gz GBMGXXPFNLJLMP-UHFFFAOYSA-N 0 0 152.197 1.250 50 0 ADAARN c1ccc([C@@H]2[NH2+]CCCO2)cc1 1606672 351290141 /nfs/dbraw/zinc/29/01/41/351290141.db2.gz TVHBYFZBZQWTFS-SNVBAGLBSA-N 0 0 163.220 1.695 50 0 ADAARN O=c1[nH]ccn1-c1ccccc1 1609381 351290193 /nfs/dbraw/zinc/29/01/93/351290193.db2.gz ZZNMRBGELWVJND-UHFFFAOYSA-N 0 0 160.176 1.166 50 0 ADAARN C[C@@H](OCCO)c1ccccc1 1634023 351290681 /nfs/dbraw/zinc/29/06/81/351290681.db2.gz BMHHGQVJEGDNJM-SECBINFHSA-N 0 0 166.220 1.757 50 0 ADAARN OCc1c(F)c(F)c(F)c(F)c1F 1627118 351290746 /nfs/dbraw/zinc/29/07/46/351290746.db2.gz PGJYYCIOYBZTPU-UHFFFAOYSA-N 0 0 198.090 1.874 50 0 in-vivo ADAARN CC(C)=C1OC(=O)C1(C)C 1620685 351290881 /nfs/dbraw/zinc/29/08/81/351290881.db2.gz OKAAPXFKYOTAEN-UHFFFAOYSA-N 0 0 140.182 1.863 50 0 ADAARN c1coc(C2OCCO2)c1 1632701 351290924 /nfs/dbraw/zinc/29/09/24/351290924.db2.gz FCACHSUJEMZCMK-UHFFFAOYSA-N 0 0 140.138 1.325 50 0 in-vitro ADAARN OCCCNc1ccccc1 1651946 351291290 /nfs/dbraw/zinc/29/12/90/351291290.db2.gz GZYBSURBYCLNSM-UHFFFAOYSA-N 0 0 151.209 1.481 50 0 in-vitro ADAARN OCCOCc1ccccc1 1648307 351291297 /nfs/dbraw/zinc/29/12/97/351291297.db2.gz CUZKCNWZBXLAJX-UHFFFAOYSA-N 0 0 152.193 1.196 50 0 in-vitro ADAARN OCCC1CCCCC1 1656270 351291376 /nfs/dbraw/zinc/29/13/76/351291376.db2.gz QJQZRLXDLORINA-UHFFFAOYSA-N 0 0 128.215 1.949 50 0 ADAARN CCO[P@@](=O)([O-])C(C)(C)[NH2+]C 1645994 351291380 /nfs/dbraw/zinc/29/13/80/351291380.db2.gz JPKDFENROIPDHP-UHFFFAOYSA-N 0 0 181.172 1.164 50 0 ADAARN OCc1cc2ccccc2[nH]1 1644744 351291408 /nfs/dbraw/zinc/29/14/08/351291408.db2.gz XEEANGGQJOWRTG-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 in-vitro ADAARN C[C@@]([NH3+])(CCc1ccccc1)C(=O)[O-] 1652268 351291451 /nfs/dbraw/zinc/29/14/51/351291451.db2.gz PHZKTNAAGCQMAO-LLVKDONJSA-N 0 0 193.246 1.421 50 0 in-vitro ADAARN CC(C)C(O)C(C)C 1648183 351291478 /nfs/dbraw/zinc/29/14/78/351291478.db2.gz BAYAKMPRFGNNFW-UHFFFAOYSA-N 0 0 116.204 1.659 50 0 ADAARN C[C@@H]1CCC[C@](C)(CO)O1 1645027 351291506 /nfs/dbraw/zinc/29/15/06/351291506.db2.gz SVASHMIUDJIIOL-HTQZYQBOSA-N 0 0 144.214 1.326 50 0 ADAARN CC(C)(O)c1cccs1 1640823 351291587 /nfs/dbraw/zinc/29/15/87/351291587.db2.gz VOTAVQQTGWOIET-UHFFFAOYSA-N 0 0 142.223 1.976 50 0 in-vitro ADAARN C[C@@H]1N=C(c2ccccc2)OC1=O 1643476 351291635 /nfs/dbraw/zinc/29/16/35/351291635.db2.gz HHPTWKXNGPGQJH-ZETCQYMHSA-N 0 0 175.187 1.379 50 0 ADAARN CCOc1cc(N)ccc1C 1655662 351291657 /nfs/dbraw/zinc/29/16/57/351291657.db2.gz OKFMXCNYDJVSNP-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 in-vitro ADAARN CC(C)CNC(=O)CC(C)C 1664952 351292123 /nfs/dbraw/zinc/29/21/23/351292123.db2.gz BPDCZYLPNNLOBD-UHFFFAOYSA-N 0 0 157.257 1.805 50 0 ADAARN OCC1C=CCC=C1 1669156 351292189 /nfs/dbraw/zinc/29/21/89/351292189.db2.gz WXDYLOXAVVHBJQ-UHFFFAOYSA-N 0 0 110.156 1.111 50 0 ADAARN O=c1ccc2ccccc2cc1O 1664744 351292222 /nfs/dbraw/zinc/29/22/22/351292222.db2.gz QNVQFWMESMXFLQ-UHFFFAOYSA-N 0 0 172.183 1.906 50 0 ADAARN C[C@@]([NH3+])(C(=O)[O-])c1ccc(F)cc1 1669706 351292252 /nfs/dbraw/zinc/29/22/52/351292252.db2.gz ORLSRSJHRJOCNH-VIFPVBQESA-N 0 0 183.182 1.084 50 0 in-vitro ADAARN CCSc1nc2ncnc(N)c2[nH]1 1667204 351292290 /nfs/dbraw/zinc/29/22/90/351292290.db2.gz FNMFXSWZSLQSKP-UHFFFAOYSA-N 0 0 195.251 1.047 50 0 ADAARN CCOc1ccc(C)cc1N 1669699 351292346 /nfs/dbraw/zinc/29/23/46/351292346.db2.gz GYFZMCLUPHXUDV-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 ADAARN CCS(=O)(=O)c1ccc(N)cc1 1663826 351292353 /nfs/dbraw/zinc/29/23/53/351292353.db2.gz CBJKYWQOFCTMLG-UHFFFAOYSA-N 0 0 185.248 1.062 50 0 in-vitro ADAARN O[C@H]1CC2CCC1CC2 1669114 351292384 /nfs/dbraw/zinc/29/23/84/351292384.db2.gz BDNQWBJLWGNPAL-RRQHEKLDSA-N 0 0 126.199 1.557 50 0 in-vitro ADAARN CC[C@@H](C)[C@@H](CC)C(N)=O 1664877 351292407 /nfs/dbraw/zinc/29/24/07/351292407.db2.gz QRCJOCOSPZMDJY-RNFRBKRXSA-N 0 0 143.230 1.544 50 0 investigational ADAARN OCc1cc(Cl)cc(CO)c1O 1667534 351292520 /nfs/dbraw/zinc/29/25/20/351292520.db2.gz OGMITUYZIACKHB-UHFFFAOYSA-N 0 0 188.610 1.030 50 0 ADAARN OCC1CCCC1 1674839 351292905 /nfs/dbraw/zinc/29/29/05/351292905.db2.gz ISQVBYGGNVVVHB-UHFFFAOYSA-N 0 0 100.161 1.169 50 0 in-vitro,metabolite ADAARN C[C@@]([NH3+])(C(=O)[O-])c1ccc(Cl)cc1 1674862 351292846 /nfs/dbraw/zinc/29/28/46/351292846.db2.gz FQTSAWDHVYIQAC-VIFPVBQESA-N 0 0 199.637 1.599 50 0 in-vitro ADAARN c1ccc2c(c1)[nH]c1ncnnc12 1674128 351292870 /nfs/dbraw/zinc/29/28/70/351292870.db2.gz FUXGNLJTRBGPHI-UHFFFAOYSA-N 0 0 170.175 1.506 50 0 ADAARN C[C@@]([NH3+])(C(=O)[O-])c1ccccc1F 1675969 351293082 /nfs/dbraw/zinc/29/30/82/351293082.db2.gz IZYUJJJMQDWOSS-VIFPVBQESA-N 0 0 183.182 1.084 50 0 in-vitro ADAARN CC(C)C[C@@H](C)CO 1672492 351293143 /nfs/dbraw/zinc/29/31/43/351293143.db2.gz OVOVDHYEOQJKMD-SSDOTTSWSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)[NH+]1CC(=O)[O-] 1677393 351293292 /nfs/dbraw/zinc/29/32/92/351293292.db2.gz YLBXXWPPZXGSJT-HTQZYQBOSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN CC(C)C1(C(C)C)OC[C@@H](CO)O1 1678581 351293335 /nfs/dbraw/zinc/29/33/35/351293335.db2.gz HHFOOWPWAXNJNY-SECBINFHSA-N 0 0 188.267 1.402 50 0 in-man ADAARN C[C@@H]1NC(=O)CO[C@H]1c1ccccc1 1678578 351293409 /nfs/dbraw/zinc/29/34/09/351293409.db2.gz UJEPHPADGSWWRM-GZMMTYOYSA-N 0 0 191.230 1.263 50 0 in-man ADAARN CCOc1cccc(O)c1 1680430 351293675 /nfs/dbraw/zinc/29/36/75/351293675.db2.gz VBIKLMJHBGFTPV-UHFFFAOYSA-N 0 0 138.166 1.791 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@@]1(C)O 1680690 351293769 /nfs/dbraw/zinc/29/37/69/351293769.db2.gz RAZWADXTNBRANC-HTQZYQBOSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN OCCNc1ncnc2ccccc12 1683319 351293891 /nfs/dbraw/zinc/29/38/91/351293891.db2.gz CHGHRZZPHNOWQV-UHFFFAOYSA-N 0 0 189.218 1.034 50 0 in-vitro ADAARN O=Cc1cnn(-c2ccccc2)n1 1686720 351293925 /nfs/dbraw/zinc/29/39/25/351293925.db2.gz VZJJIEBMUWCKJY-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN CC(C)C[C@H](C)O 1699951 351296265 /nfs/dbraw/zinc/29/62/65/351296265.db2.gz WVYWICLMDOOCFB-LURJTMIESA-N 0 0 102.177 1.413 50 0 ADAARN CC[C@@H](C)[C@H](C)CO 1680232 351294158 /nfs/dbraw/zinc/29/41/58/351294158.db2.gz MIBBFRQOCRYDDB-RNFRBKRXSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN OC[C@@H]1C[C@H]2CC[C@@H]1C2 1684585 351294267 /nfs/dbraw/zinc/29/42/67/351294267.db2.gz LWHKUVOYICRGGR-RNJXMRFFSA-N 0 0 126.199 1.415 50 0 ADAARN C[C@@]([NH3+])(C(=O)[O-])c1cccc(Cl)c1 1685195 351294289 /nfs/dbraw/zinc/29/42/89/351294289.db2.gz IPGVRQPFJILBHA-VIFPVBQESA-N 0 0 199.637 1.599 50 0 ADAARN c1cc[nH]c1 1691362 351294622 /nfs/dbraw/zinc/29/46/22/351294622.db2.gz KAESVJOAVNADME-UHFFFAOYSA-N 0 0 67.091 1.015 50 0 endogenous,in-man ADAARN c1ccc2c(c1)CCOC2 1691582 351294955 /nfs/dbraw/zinc/29/49/55/351294955.db2.gz HEBMCVBCEDMUOF-UHFFFAOYSA-N 0 0 134.178 1.759 50 0 in-vitro ADAARN OCC(F)(F)C(F)(F)F 1693868 351295000 /nfs/dbraw/zinc/29/50/00/351295000.db2.gz PSQZJKGXDGNDFP-UHFFFAOYSA-N 0 0 150.046 1.176 50 0 in-vitro ADAARN Oc1ccc2c(c1)CCC2 1700185 351295864 /nfs/dbraw/zinc/29/58/64/351295864.db2.gz PEHSSTUGJUBZBI-UHFFFAOYSA-N 0 0 134.178 1.881 50 0 in-vitro ADAARN c1ccc(-c2nnco2)nc1 1701345 351296038 /nfs/dbraw/zinc/29/60/38/351296038.db2.gz VALSWZGKGWLKDT-UHFFFAOYSA-N 0 0 147.137 1.132 50 0 in-vitro ADAARN O=c1cn[nH]c2cccc(Cl)c12 1704376 351296092 /nfs/dbraw/zinc/29/60/92/351296092.db2.gz VGYNFJOQGOSTCP-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN OC[C@H]1CCc2ccccc21 1705413 351296140 /nfs/dbraw/zinc/29/61/40/351296140.db2.gz GJZQCDPVYVQVBP-SECBINFHSA-N 0 0 148.205 1.709 50 0 in-vitro ADAARN CCO[C@@H]1CCCC[C@H]1O 1716657 351296655 /nfs/dbraw/zinc/29/66/55/351296655.db2.gz PKOQGLKMAXRWPD-HTQZYQBOSA-N 0 0 144.214 1.326 50 0 ADAARN C[C@@H]1CCC[C@@H](O)C1 1712308 351296665 /nfs/dbraw/zinc/29/66/65/351296665.db2.gz HTSABYAWKQAHBT-RNFRBKRXSA-N 0 0 114.188 1.557 50 0 endogenous,in-man ADAARN CC(C)(O)c1ccccc1N 1707937 351296708 /nfs/dbraw/zinc/29/67/08/351296708.db2.gz UZXREFASOUJZAS-UHFFFAOYSA-N 0 0 151.209 1.496 50 0 in-vitro ADAARN CCO[C@H]1CCCC[C@@H]1O 1716658 351296942 /nfs/dbraw/zinc/29/69/42/351296942.db2.gz PKOQGLKMAXRWPD-YUMQZZPRSA-N 0 0 144.214 1.326 50 0 ADAARN CCO[C@@H]1CCCC[C@@H]1O 1716659 351297004 /nfs/dbraw/zinc/29/70/04/351297004.db2.gz PKOQGLKMAXRWPD-JGVFFNPUSA-N 0 0 144.214 1.326 50 0 ADAARN CCO[C@H]1CCCC[C@H]1O 1716656 351297043 /nfs/dbraw/zinc/29/70/43/351297043.db2.gz PKOQGLKMAXRWPD-SFYZADRCSA-N 0 0 144.214 1.326 50 0 ADAARN O=c1ccscc1 1716966 351297602 /nfs/dbraw/zinc/29/76/02/351297602.db2.gz VNXUJPCYZSNXDG-UHFFFAOYSA-N 0 0 112.153 1.108 50 0 ADAARN O=S1(=O)CCc2ccccc21 1725563 351297651 /nfs/dbraw/zinc/29/76/51/351297651.db2.gz NKPTVQFJWGCELJ-UHFFFAOYSA-N 0 0 168.217 1.016 50 0 ADAARN OCc1ccc2cccnc2c1 1722564 351297740 /nfs/dbraw/zinc/29/77/40/351297740.db2.gz RDBBFCMDRBOXIG-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 ADAARN CCSCCCCO 1723869 351297748 /nfs/dbraw/zinc/29/77/48/351297748.db2.gz XEIZVCOAFMXFCO-UHFFFAOYSA-N 0 0 134.244 1.512 50 0 ADAARN CCOc1cccc(C=O)c1O 1720165 351297785 /nfs/dbraw/zinc/29/77/85/351297785.db2.gz OFQBYHLLIJGMNP-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 ADAARN O=c1[nH]c2cc(F)ccc2o1 1728885 351298548 /nfs/dbraw/zinc/29/85/48/351298548.db2.gz KXMRAGBOYTUYGL-UHFFFAOYSA-N 0 0 153.112 1.260 50 0 in-vitro ADAARN O[C@H]1CCNc2ccccc21 1729116 351298567 /nfs/dbraw/zinc/29/85/67/351298567.db2.gz RYPZGQVVZOCWGK-VIFPVBQESA-N 0 0 149.193 1.536 50 0 in-vitro ADAARN O=c1cn[nH]c2cc(Cl)ccc12 1728138 351298571 /nfs/dbraw/zinc/29/85/71/351298571.db2.gz PBZDLEGIQGUEIW-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN OCCCc1ccccc1 1747839 351298820 /nfs/dbraw/zinc/29/88/20/351298820.db2.gz VAJVDSVGBWFCLW-UHFFFAOYSA-N 0 0 136.194 1.612 50 0 endogenous,in-man ADAARN c1nc2c([nH]1)CCCC2 1734290 351298841 /nfs/dbraw/zinc/29/88/41/351298841.db2.gz KAWYASGZISVRAL-UHFFFAOYSA-N 0 0 122.171 1.289 50 0 in-vitro ADAARN OC[C@H]1C[C@H]1c1ccccc1 1767926 351299282 /nfs/dbraw/zinc/29/92/82/351299282.db2.gz CEZOORGGKZLLAO-ZJUUUORDSA-N 0 0 148.205 1.782 50 0 ADAARN CC(C)C1=NC(C)(C)CO1 1761695 351299304 /nfs/dbraw/zinc/29/93/04/351299304.db2.gz MWZIWAHRZFZLPI-UHFFFAOYSA-N 0 0 141.214 1.850 50 0 ADAARN OC1Cc2ccccc2C1 1758758 351299330 /nfs/dbraw/zinc/29/93/30/351299330.db2.gz KMGCKSAIIHOKCX-UHFFFAOYSA-N 0 0 134.178 1.146 50 0 in-vitro ADAARN O=S1(=O)Cc2ccccc2C1 1758065 351299336 /nfs/dbraw/zinc/29/93/36/351299336.db2.gz RBXWSNGDUIKIQJ-UHFFFAOYSA-N 0 0 168.217 1.115 50 0 ADAARN OC[C@@H]1C[C@H]1c1ccccc1 1767923 351299371 /nfs/dbraw/zinc/29/93/71/351299371.db2.gz CEZOORGGKZLLAO-UWVGGRQHSA-N 0 0 148.205 1.782 50 0 ADAARN OCc1ccc(O)c(Cl)c1 1760433 351299391 /nfs/dbraw/zinc/29/93/91/351299391.db2.gz KWFBSEGXKSQRCG-UHFFFAOYSA-N 0 0 158.584 1.538 50 0 ADAARN OC[C@H]1C[C@@H]1c1ccccc1 1767924 351299401 /nfs/dbraw/zinc/29/94/01/351299401.db2.gz CEZOORGGKZLLAO-NXEZZACHSA-N 0 0 148.205 1.782 50 0 ADAARN c1ccc(CNc2nc[nH]n2)cc1 1758014 351299414 /nfs/dbraw/zinc/29/94/14/351299414.db2.gz PDTIKKSRGXUEGE-UHFFFAOYSA-N 0 0 174.207 1.417 50 0 ADAARN Cc1ccc(N(C)C=O)cc1 1841069 351300064 /nfs/dbraw/zinc/30/00/64/351300064.db2.gz MQMOWSBDSHOJAV-UHFFFAOYSA-N 0 0 149.193 1.588 50 0 ADAARN CCOc1nccs1 1850626 351300111 /nfs/dbraw/zinc/30/01/11/351300111.db2.gz NDUWJHRKDYXRAD-UHFFFAOYSA-N 0 0 129.184 1.542 50 0 endogenous,in-man ADAARN OCCCC1CCCC1 1845715 351300153 /nfs/dbraw/zinc/30/01/53/351300153.db2.gz IBMXMCXCSPGCDQ-UHFFFAOYSA-N 0 0 128.215 1.949 50 0 in-vitro ADAARN OCc1ccc(Cl)cc1O 1872360 351300184 /nfs/dbraw/zinc/30/01/84/351300184.db2.gz NEPPSDXLISKMNU-UHFFFAOYSA-N 0 0 158.584 1.538 50 0 in-vitro ADAARN C[C@@H]1COC(C)(C)O1 1850009 351300228 /nfs/dbraw/zinc/30/02/28/351300228.db2.gz ALTFLAPROMVXNX-RXMQYKEDSA-N 0 0 116.160 1.158 50 0 endogenous,in-man ADAARN OCC=C1CCCCC1 1845516 351300281 /nfs/dbraw/zinc/30/02/81/351300281.db2.gz STMMZXSFWVMHSA-UHFFFAOYSA-N 0 0 126.199 1.869 50 0 ADAARN c1cnc2ccncc2c1 1847613 351300314 /nfs/dbraw/zinc/30/03/14/351300314.db2.gz VSOSXKMEQPYESP-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN c1ccn2nccc2c1 1847605 351300344 /nfs/dbraw/zinc/30/03/44/351300344.db2.gz DVUBDHRTVYLIPA-UHFFFAOYSA-N 0 0 118.139 1.334 50 0 in-vitro ADAARN OCCC1CCCC1 1845720 351300403 /nfs/dbraw/zinc/30/04/03/351300403.db2.gz JEXQWCBPEWHFKC-UHFFFAOYSA-N 0 0 114.188 1.559 50 0 in-vitro ADAARN CCOCc1ccc(O)c(OC)c1 1850708 351300410 /nfs/dbraw/zinc/30/04/10/351300410.db2.gz KOCVACNWDMSLBM-UHFFFAOYSA-N 0 0 182.219 1.937 50 0 endogenous,in-man ADAARN O=Cc1ccc(F)cc1F 2004034 351300778 /nfs/dbraw/zinc/30/07/78/351300778.db2.gz WCGPCBACLBHDCI-UHFFFAOYSA-N 0 0 142.104 1.777 50 0 in-vitro ADAARN CC(C)COC[C@@H](C)O 2015154 351300836 /nfs/dbraw/zinc/30/08/36/351300836.db2.gz MWGRRMQNSQNFID-SSDOTTSWSA-N 0 0 132.203 1.040 50 0 ADAARN OCc1ccccc1Br 1996019 351300895 /nfs/dbraw/zinc/30/08/95/351300895.db2.gz IOWGHQGLUMEZKG-UHFFFAOYSA-N 0 0 187.036 1.941 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H]1O 2014257 351301192 /nfs/dbraw/zinc/30/11/92/351301192.db2.gz BVIJQMCYYASIFP-RITPCOANSA-N 0 0 100.161 1.167 50 0 ADAARN S=c1nccc[nH]1 2008823 351301198 /nfs/dbraw/zinc/30/11/98/351301198.db2.gz HBCQSNAFLVXVAY-UHFFFAOYSA-N 0 0 112.157 1.139 50 0 in-vitro ADAARN CCOc1nc(Cl)nc(Cl)n1 2017339 351301498 /nfs/dbraw/zinc/30/14/98/351301498.db2.gz HMSBXLTWCMFPDZ-UHFFFAOYSA-N 0 0 194.021 1.577 50 0 ADAARN CC(C)COC[C@H](C)O 2015155 351301548 /nfs/dbraw/zinc/30/15/48/351301548.db2.gz MWGRRMQNSQNFID-ZETCQYMHSA-N 0 0 132.203 1.040 50 0 ADAARN CC[C@@H](C)C(C)=O 2034723 351301921 /nfs/dbraw/zinc/30/19/21/351301921.db2.gz UIHCLUNTQKBZGK-RXMQYKEDSA-N 0 0 100.161 1.622 50 0 ADAARN CC(C)CC[C@H](C)O 2031630 351301949 /nfs/dbraw/zinc/30/19/49/351301949.db2.gz ZDVJGWXFXGJSIU-ZETCQYMHSA-N 0 0 116.204 1.803 50 0 ADAARN O=c1cccccc1 2034873 351302125 /nfs/dbraw/zinc/30/21/25/351302125.db2.gz QVWDCTQRORVHHT-UHFFFAOYSA-N 0 0 106.124 1.047 50 0 ADAARN CC(C)C[C@H](C)CO 2033989 351302191 /nfs/dbraw/zinc/30/21/91/351302191.db2.gz OVOVDHYEOQJKMD-ZETCQYMHSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN CC[C@@H](C)OC 2029845 351302242 /nfs/dbraw/zinc/30/22/42/351302242.db2.gz FVNIMHIOIXPIQT-RXMQYKEDSA-N 0 0 88.150 1.431 50 0 in-vitro ADAARN CCOP(C)(=O)OCC 2031441 351302273 /nfs/dbraw/zinc/30/22/73/351302273.db2.gz NYYLZXREFNYPKB-UHFFFAOYSA-N 0 0 152.130 1.882 50 0 in-vitro ADAARN CCO[P@H](=O)OC 2039213 351302322 /nfs/dbraw/zinc/30/23/22/351302322.db2.gz IEORRSZCJFBHIV-UHFFFAOYSA-N 0 0 124.076 1.059 50 0 ADAARN O=Cc1c(O)cccc1Cl 2023830 351302335 /nfs/dbraw/zinc/30/23/35/351302335.db2.gz MVTWVXYIKIVAOJ-UHFFFAOYSA-N 0 0 156.568 1.858 50 0 in-vitro ADAARN c1ccc(-c2nc[nH]n2)cc1 2027091 351302349 /nfs/dbraw/zinc/30/23/49/351302349.db2.gz NYMLZIFRPNYAHS-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 ADAARN C[C@@H]1CCCS1 2039245 351302533 /nfs/dbraw/zinc/30/25/33/351302533.db2.gz AJPGNQYBSTXCJE-RXMQYKEDSA-N 0 0 102.202 1.902 50 0 in-vitro ADAARN S=C1CCCCCN1 2029510 351302550 /nfs/dbraw/zinc/30/25/50/351302550.db2.gz APLHDUWNMGJBFD-UHFFFAOYSA-N 0 0 129.228 1.477 50 0 in-vitro ADAARN CCO[C@@H]1CC1(Cl)Cl 2040383 351302776 /nfs/dbraw/zinc/30/27/76/351302776.db2.gz CFGDPDUZPQLEGC-SCSAIBSYSA-N 0 0 155.024 1.969 50 0 in-vitro ADAARN O=Cc1ccoc1 2040441 351302782 /nfs/dbraw/zinc/30/27/82/351302782.db2.gz AZVSIHIBYRHSLB-UHFFFAOYSA-N 0 0 96.085 1.092 50 0 in-vitro ADAARN c1cc2cc[nH]c2cn1 2040902 351302932 /nfs/dbraw/zinc/30/29/32/351302932.db2.gz XLKDJOPOOHHZAN-UHFFFAOYSA-N 0 0 118.139 1.563 50 0 in-vitro ADAARN CC(C)C(=O)[C@H](O)C(C)C 2045960 351303089 /nfs/dbraw/zinc/30/30/89/351303089.db2.gz SMYRRYXXNJLYLY-SSDOTTSWSA-N 0 0 144.214 1.228 50 0 ADAARN c1ccoc1 2041074 351303130 /nfs/dbraw/zinc/30/31/30/351303130.db2.gz YLQBMQCUIZJEEH-UHFFFAOYSA-N 0 0 68.075 1.280 50 0 endogenous,in-man ADAARN CC(C)C[C@@H](C)O 2041094 351303213 /nfs/dbraw/zinc/30/32/13/351303213.db2.gz WVYWICLMDOOCFB-ZCFIWIBFSA-N 0 0 102.177 1.413 50 0 ADAARN C[C@@H](OC(N)=O)C(F)(F)C(F)F 2045020 351303302 /nfs/dbraw/zinc/30/33/02/351303302.db2.gz XUIBKESPXOBFGS-UWTATZPHSA-N 0 0 189.108 1.371 50 0 ADAARN OCCCCCCF 2040704 351303310 /nfs/dbraw/zinc/30/33/10/351303310.db2.gz JWCOWLWBOYGUPA-UHFFFAOYSA-N 0 0 120.167 1.509 50 0 in-vitro ADAARN C[C@@H]1CSC(C)(C)C(=O)N1 2042104 351303314 /nfs/dbraw/zinc/30/33/14/351303314.db2.gz JELOHXJORRMZNH-RXMQYKEDSA-N 0 0 159.254 1.017 50 0 ADAARN c1cnc2cnccc2c1 2040906 351303338 /nfs/dbraw/zinc/30/33/38/351303338.db2.gz MXBVNILGVJVVMH-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN c1ccn2cccc2c1 2040898 351303413 /nfs/dbraw/zinc/30/34/13/351303413.db2.gz HOBCFUWDNJPFHB-UHFFFAOYSA-N 0 0 117.151 1.939 50 0 in-vitro ADAARN CCO[C@H](CC(OC)OC)OC 2166441 351303799 /nfs/dbraw/zinc/30/37/99/351303799.db2.gz GHZXJUYUMMBNHP-MRVPVSSYSA-N 0 0 178.228 1.004 50 0 ADAARN CCO[C@@H](CC(OC)OC)OC 2166439 351303809 /nfs/dbraw/zinc/30/38/09/351303809.db2.gz GHZXJUYUMMBNHP-QMMMGPOBSA-N 0 0 178.228 1.004 50 0 ADAARN CC(C)=CCOC=O 2168242 351303960 /nfs/dbraw/zinc/30/39/60/351303960.db2.gz ZCROFVOAWLRGFY-UHFFFAOYSA-N 0 0 114.144 1.126 50 0 endogenous,in-man ADAARN CCOc1cccc(C(=O)OC)c1 2146963 351303995 /nfs/dbraw/zinc/30/39/95/351303995.db2.gz IFLQNIVRGRISMD-UHFFFAOYSA-N 0 0 180.203 1.872 50 0 in-vitro ADAARN OCCNc1nc2ccccc2s1 2053481 351304146 /nfs/dbraw/zinc/30/41/46/351304146.db2.gz LLVFXPJHBXATPC-UHFFFAOYSA-N 0 0 194.259 1.701 50 0 in-vitro ADAARN CC(C)CNC(=S)NCC(C)C 2146724 351304307 /nfs/dbraw/zinc/30/43/07/351304307.db2.gz YFIXICPADGNMGZ-UHFFFAOYSA-N 0 0 188.340 1.763 50 0 in-vitro ADAARN C[C@@H]1CC(C)(C)NC(=S)O1 2048098 351304312 /nfs/dbraw/zinc/30/43/12/351304312.db2.gz JYHGFCBHXIDYOU-RXMQYKEDSA-N 0 0 159.254 1.448 50 0 ADAARN CCOP(=O)(OCC)C(N)=O 2146708 351304357 /nfs/dbraw/zinc/30/43/57/351304357.db2.gz FRXNIQXHOZNMJM-UHFFFAOYSA-N 0 0 181.128 1.331 50 0 ADAARN CC(C)=CCC[C@@H](C)NC=O 2124308 351304376 /nfs/dbraw/zinc/30/43/76/351304376.db2.gz TUPAKKVAUOIZNZ-SECBINFHSA-N 0 0 155.241 1.867 50 0 biogenic ADAARN CC(C)=CCC[C@H](C)NC=O 2124306 351304471 /nfs/dbraw/zinc/30/44/71/351304471.db2.gz TUPAKKVAUOIZNZ-VIFPVBQESA-N 0 0 155.241 1.867 50 0 biogenic ADAARN CC(C)=C[C@@H](C)O 2048535 351304620 /nfs/dbraw/zinc/30/46/20/351304620.db2.gz SAOXPNBHKSWHGW-ZCFIWIBFSA-N 0 0 100.161 1.333 50 0 in-vitro ADAARN OCCCc1ccc(O)cc1 2242702 351305186 /nfs/dbraw/zinc/30/51/86/351305186.db2.gz NJCVPQRHRKYSAZ-UHFFFAOYSA-N 0 0 152.193 1.317 50 0 endogenous,in-man ADAARN CCP(=O)(OC)OC 2169872 351305206 /nfs/dbraw/zinc/30/52/06/351305206.db2.gz YHQMSHVVGOSZEW-UHFFFAOYSA-N 0 0 138.103 1.492 50 0 ADAARN c1ccc(OC2C[NH2+]C2)cc1 2243877 351305432 /nfs/dbraw/zinc/30/54/32/351305432.db2.gz CCDAHKDEKOTDGR-UHFFFAOYSA-N 0 0 149.193 1.037 50 0 in-vitro ADAARN C[C@@H]1CC(C)(C)NC(=O)O1 2275670 351305546 /nfs/dbraw/zinc/30/55/46/351305546.db2.gz UUQAANCLLJCVDK-RXMQYKEDSA-N 0 0 143.186 1.283 50 0 ADAARN Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1F 2382078 351306143 /nfs/dbraw/zinc/30/61/43/351306143.db2.gz QWEDLCFNJKCNNU-QMMMGPOBSA-N 0 0 183.182 1.219 50 0 ADAARN CC[C@H](O)CC[C@@H](O)CC 2381574 351306156 /nfs/dbraw/zinc/30/61/56/351306156.db2.gz BCKOQWWRTRBSGR-YUMQZZPRSA-N 0 0 146.230 1.308 50 0 ADAARN Cc1ccc(O)c(F)c1F 2382373 351306162 /nfs/dbraw/zinc/30/61/62/351306162.db2.gz NVYIUITYVMVHJM-UHFFFAOYSA-N 0 0 144.120 1.979 50 0 in-vitro ADAARN Cc1ccc(F)cc1CO 2382203 351306212 /nfs/dbraw/zinc/30/62/12/351306212.db2.gz WEXCPHVQJFWNFM-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN OCc1cccc2[nH]ccc12 2382646 351306216 /nfs/dbraw/zinc/30/62/16/351306216.db2.gz BVSGXWCTWBZFEV-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 in-vitro ADAARN Cc1ccc(F)c(C(N)=O)c1F 2382051 351306272 /nfs/dbraw/zinc/30/62/72/351306272.db2.gz WTFLDSNCRFCSAI-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 in-vitro ADAARN Cc1ccc(CO)c(F)c1F 2382367 351306280 /nfs/dbraw/zinc/30/62/80/351306280.db2.gz DQSLGRQGXKEAKS-UHFFFAOYSA-N 0 0 158.147 1.766 50 0 in-vitro ADAARN Cc1ccc(C=O)cc1O 2382842 351306288 /nfs/dbraw/zinc/30/62/88/351306288.db2.gz DHVJHJQBQKKPNB-UHFFFAOYSA-N 0 0 136.150 1.513 50 0 in-vitro ADAARN CCCCC(F)(F)[C@H](O)CO 2379653 351306316 /nfs/dbraw/zinc/30/63/16/351306316.db2.gz NDZCPOSFHWMJGY-ZCFIWIBFSA-N 0 0 168.183 1.165 50 0 ADAARN OCc1cc(F)ccc1Cl 2382064 351306343 /nfs/dbraw/zinc/30/63/43/351306343.db2.gz VTZKFYRHXVQMQL-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 in-vitro ADAARN Cc1ccc(C(N)=O)c(F)c1F 2382352 351306352 /nfs/dbraw/zinc/30/63/52/351306352.db2.gz JWPKXGWPXBRCLL-UHFFFAOYSA-N 0 0 171.146 1.372 50 0 in-vitro ADAARN CC(C)[C@@H](O)CC[C@H](O)C(C)C 2381565 351306370 /nfs/dbraw/zinc/30/63/70/351306370.db2.gz IIEGQVRKIRPFFP-UWVGGRQHSA-N 0 0 174.284 1.800 50 0 ADAARN O=Cc1cc(F)cnc1Cl 2384081 351306372 /nfs/dbraw/zinc/30/63/72/351306372.db2.gz IMQFWCDQEAIYJV-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 in-vitro ADAARN C[C@@H](O)c1cccnc1 2383113 351306383 /nfs/dbraw/zinc/30/63/83/351306383.db2.gz QMDUEBURHKSKDG-ZCFIWIBFSA-N 0 0 123.155 1.135 50 0 in-vitro ADAARN OCc1cccc(Cl)c1F 2382236 351306387 /nfs/dbraw/zinc/30/63/87/351306387.db2.gz SSCVUXTVZOTMJU-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 ADAARN O=Cc1cccnc1F 2384094 351306393 /nfs/dbraw/zinc/30/63/93/351306393.db2.gz OFBVGDCXXGXDKU-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 in-vitro ADAARN C[C@@H]1CCSC1 2385180 351306407 /nfs/dbraw/zinc/30/64/07/351306407.db2.gz DLABLFPCTXRQMY-RXMQYKEDSA-N 0 0 102.202 1.759 50 0 in-vitro ADAARN OCc1cc(F)cnc1Cl 2384121 351306421 /nfs/dbraw/zinc/30/64/21/351306421.db2.gz FYHQEGIVKQGQHC-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 in-vitro ADAARN Cc1ccc(CO)cc1F 2382213 351306444 /nfs/dbraw/zinc/30/64/44/351306444.db2.gz UUVJAGTYIVYFOS-UHFFFAOYSA-N 0 0 140.157 1.626 50 0 in-vitro ADAARN CCOc1ccc(N)c(F)c1 2382631 351306468 /nfs/dbraw/zinc/30/64/68/351306468.db2.gz HDPGMJKNRMBTHT-UHFFFAOYSA-N 0 0 155.172 1.807 50 0 in-vitro ADAARN OCc1cc(Cl)ccc1F 2382085 351306486 /nfs/dbraw/zinc/30/64/86/351306486.db2.gz GTHWNKHWLSRSNW-UHFFFAOYSA-N 0 0 160.575 1.971 50 0 ADAARN Cc1cc(C(N)=O)ccc1F 2382154 351306494 /nfs/dbraw/zinc/30/64/94/351306494.db2.gz 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S=C1COc2ccccc2N1 2562235 351311263 /nfs/dbraw/zinc/31/12/63/351311263.db2.gz MFPHAWZIKUKQOU-UHFFFAOYSA-N 0 0 165.217 1.818 50 0 in-vitro ADAARN OCc1cccc(OC(F)F)c1 2560130 351311345 /nfs/dbraw/zinc/31/13/45/351311345.db2.gz BBDUCPSYPRGPGO-UHFFFAOYSA-N 0 0 174.146 1.780 50 0 in-vitro ADAARN O=Cc1ccc(OC(=O)C2CC2)cc1 2558343 351311348 /nfs/dbraw/zinc/31/13/48/351311348.db2.gz FOPSRGQJZYJXAF-UHFFFAOYSA-N 0 0 190.198 1.815 50 0 ADAARN CCOP(=O)(CO)OCC 2560501 351311401 /nfs/dbraw/zinc/31/14/01/351311401.db2.gz RWIGWWBLTJLKMK-UHFFFAOYSA-N 0 0 168.129 1.202 50 0 in-vitro ADAARN OCCOCc1ccc(Cl)cc1 2555665 351311436 /nfs/dbraw/zinc/31/14/36/351311436.db2.gz QWKQPDIBDYVUIZ-UHFFFAOYSA-N 0 0 186.638 1.849 50 0 in-vitro ADAARN C[C@@H](O)c1ccccc1F 2560496 351311442 /nfs/dbraw/zinc/31/14/42/351311442.db2.gz SXFYVXSOEBCFLV-ZCFIWIBFSA-N 0 0 140.157 1.879 50 0 in-vitro ADAARN O=Cc1ccc(N2CCNC2=O)cc1 2559673 351311447 /nfs/dbraw/zinc/31/14/47/351311447.db2.gz PAEQVSQPTFOSRQ-UHFFFAOYSA-N 0 0 190.202 1.029 50 0 ADAARN CCPCC 2560583 351311525 /nfs/dbraw/zinc/31/15/25/351311525.db2.gz VZZJVOCVAZHETD-UHFFFAOYSA-N 0 0 90.106 1.705 50 0 ADAARN O=c1cc[nH]c2ccc(F)cc12 2562251 351311485 /nfs/dbraw/zinc/31/14/85/351311485.db2.gz BYZXOYSEYWCLOK-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN OC/C=C/C(F)(F)F 2555216 351311499 /nfs/dbraw/zinc/31/14/99/351311499.db2.gz UUTWQLLIVDODPQ-OWOJBTEDSA-N 0 0 126.077 1.097 50 0 in-vitro ADAARN C[C@@H](O)c1cccc(O)c1 2561250 351311504 /nfs/dbraw/zinc/31/15/04/351311504.db2.gz COJRWHSKVYUZHQ-ZCFIWIBFSA-N 0 0 138.166 1.446 50 0 in-vitro ADAARN O[C@H]1CC(F)(F)C1(F)F 2556401 351311511 /nfs/dbraw/zinc/31/15/11/351311511.db2.gz FNENUTDUAXPVTF-REOHCLBHSA-N 0 0 144.067 1.022 50 0 in-vitro ADAARN O=Cc1ccncc1Br 2559660 351311516 /nfs/dbraw/zinc/31/15/16/351311516.db2.gz NOBDKWLIAQKADB-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN CCOc1cc(OCC)c[n+]([O-])c1 2571282 351313022 /nfs/dbraw/zinc/31/30/22/351313022.db2.gz AQUNNFJIYGNKAE-UHFFFAOYSA-N 0 0 183.207 1.117 50 0 ADAARN O=c1cc[nH]c2cc(F)ccc12 2562253 351311954 /nfs/dbraw/zinc/31/19/54/351311954.db2.gz ZLHGUGJJHJJVHV-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN OCC(F)(F)C(F)(F)C(F)F 2565728 351311960 /nfs/dbraw/zinc/31/19/60/351311960.db2.gz FCEUVAQYYKMPRC-UHFFFAOYSA-N 0 0 182.063 1.514 50 0 in-vitro ADAARN Oc1ccccc1-c1csnn1 2569387 351311994 /nfs/dbraw/zinc/31/19/94/351311994.db2.gz SAEWPOWUMHQORT-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 in-vitro ADAARN OCc1ccccc1-n1ccnc1 2563837 351312007 /nfs/dbraw/zinc/31/20/07/351312007.db2.gz GQEOSWPDJPLJQU-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN CCOc1cc(Cl)nc(N)n1 2565585 351312028 /nfs/dbraw/zinc/31/20/28/351312028.db2.gz HXJZQGOWSYPWAB-UHFFFAOYSA-N 0 0 173.603 1.111 50 0 in-vitro ADAARN O=Cc1c[nH]c2cccc(O)c12 2563745 351312042 /nfs/dbraw/zinc/31/20/42/351312042.db2.gz QLBZIZLLMNWTHG-UHFFFAOYSA-N 0 0 161.160 1.686 50 0 in-vitro ADAARN C[C@@H](O)c1ccc(O)cc1 2566074 351312070 /nfs/dbraw/zinc/31/20/70/351312070.db2.gz PMRFBLQVGJNGLU-ZCFIWIBFSA-N 0 0 138.166 1.446 50 0 in-vitro,metabolite ADAARN Oc1cncc(Br)c1 2566952 351312076 /nfs/dbraw/zinc/31/20/76/351312076.db2.gz VNYBIBSZZDAEOK-UHFFFAOYSA-N 0 0 173.997 1.550 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)OC(F)(F)O2 2569259 351312088 /nfs/dbraw/zinc/31/20/88/351312088.db2.gz GGERGLKEDUUSAP-UHFFFAOYSA-N 0 0 186.113 1.821 50 0 in-vitro ADAARN CCOc1cc(OC)ccc1C=O 2566017 351312122 /nfs/dbraw/zinc/31/21/22/351312122.db2.gz QXAVANUCHWRYFF-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 in-vitro ADAARN O=Cc1ccc(N2CCCC2=O)cc1 2565552 351312127 /nfs/dbraw/zinc/31/21/27/351312127.db2.gz VADZUJOCSAESJS-UHFFFAOYSA-N 0 0 189.214 1.626 50 0 in-vitro ADAARN OCc1ccc(N2CCCC2)nc1 2563898 351312178 /nfs/dbraw/zinc/31/21/78/351312178.db2.gz RQBADLNZUDDIRG-UHFFFAOYSA-N 0 0 178.235 1.174 50 0 in-vitro ADAARN O=Cc1cc(Br)co1 2567282 351312242 /nfs/dbraw/zinc/31/22/42/351312242.db2.gz MRGBBKQOSUHKPF-UHFFFAOYSA-N 0 0 174.981 1.855 50 0 in-vitro ADAARN OC[C@H](O)c1cccc(Cl)c1 2569730 351312251 /nfs/dbraw/zinc/31/22/51/351312251.db2.gz WLWZAZBRGPMXCW-QMMMGPOBSA-N 0 0 172.611 1.366 50 0 ADAARN CC[C@@H](C)CCOC(C)=O 2567273 351312277 /nfs/dbraw/zinc/31/22/77/351312277.db2.gz NFYJZIICTJCGOR-SSDOTTSWSA-N 0 0 144.214 1.986 50 0 in-vitro ADAARN O=c1cc[nH]c2c(F)cccc12 2564335 351312369 /nfs/dbraw/zinc/31/23/69/351312369.db2.gz HTELWJVKZKSAQI-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN OCCCCCCCC[C@H](O)CO 2569529 351312430 /nfs/dbraw/zinc/31/24/30/351312430.db2.gz RHINSRUDDXGHLV-JTQLQIEISA-N 0 0 190.283 1.063 50 0 in-vitro ADAARN CCOc1cc(C=O)ccc1O 2567934 351312441 /nfs/dbraw/zinc/31/24/41/351312441.db2.gz CBOQJANXLMLOSS-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 endogenous,in-man ADAARN CCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1 2567162 351312455 /nfs/dbraw/zinc/31/24/55/351312455.db2.gz YUWLNORTZKHHKI-VIFPVBQESA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN Oc1ccc2c(c1)CCCN2 2569985 351312482 /nfs/dbraw/zinc/31/24/82/351312482.db2.gz CTJSPUFGQNVJJP-UHFFFAOYSA-N 0 0 149.193 1.750 50 0 in-vitro ADAARN c1ccc2nc(C3=NCCN3)ccc2c1 2565858 351312491 /nfs/dbraw/zinc/31/24/91/351312491.db2.gz OSUVWJGCKQEMHK-UHFFFAOYSA-N 0 0 197.241 1.585 50 0 in-vivo ADAARN O=c1cc[nH]c2c(F)cc(F)cc12 2565172 351312505 /nfs/dbraw/zinc/31/25/05/351312505.db2.gz IFNWXFDCHWBABW-UHFFFAOYSA-N 0 0 181.141 1.806 50 0 in-vitro ADAARN OCc1ccc2cc[nH]c2c1 2577866 351312904 /nfs/dbraw/zinc/31/29/04/351312904.db2.gz WRMZOPANDOHWJU-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 in-vitro ADAARN OCc1cc(F)cc(F)c1F 2575068 351312916 /nfs/dbraw/zinc/31/29/16/351312916.db2.gz IAYKYKBQMLBYAI-UHFFFAOYSA-N 0 0 162.110 1.596 50 0 in-vitro ADAARN O=Cc1cc(F)cc(F)c1F 2575064 351312933 /nfs/dbraw/zinc/31/29/33/351312933.db2.gz RQUNVQGCKIBORD-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 in-vitro ADAARN OCc1ccc(OCCCF)cc1 2576742 351312970 /nfs/dbraw/zinc/31/29/70/351312970.db2.gz RXLWPIJNZZKLAX-UHFFFAOYSA-N 0 0 184.210 1.917 50 0 ADAARN O=Cc1cc(F)c(F)c(F)c1 2575049 351312981 /nfs/dbraw/zinc/31/29/81/351312981.db2.gz NLAVHUUABUFSIG-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 in-vitro ADAARN OCc1cc(F)c(F)c(F)c1 2575053 351312986 /nfs/dbraw/zinc/31/29/86/351312986.db2.gz HRSFRSLKOPFWMZ-UHFFFAOYSA-N 0 0 162.110 1.596 50 0 in-vitro ADAARN OCc1cccc2cc[nH]c12 2577868 351313006 /nfs/dbraw/zinc/31/30/06/351313006.db2.gz UBJBKRMNBMMMHZ-UHFFFAOYSA-N 0 0 147.177 1.660 50 0 in-vitro ADAARN CCOc1ccc(OCC)c(CO)c1 2581136 351313013 /nfs/dbraw/zinc/31/30/13/351313013.db2.gz DUQDSCGMPBHENF-UHFFFAOYSA-N 0 0 196.246 1.976 50 0 ADAARN CC[C@@H](C)F 2578889 351313073 /nfs/dbraw/zinc/31/30/73/351313073.db2.gz IXHWZHXLJJPXIS-SCSAIBSYSA-N 0 0 76.114 1.754 50 0 in-vitro ADAARN O=Cc1c(O)cccc1F 2572868 351313205 /nfs/dbraw/zinc/31/32/05/351313205.db2.gz FZIBGCDUHZBOLA-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 in-vitro ADAARN OCCC(F)(F)C(F)(F)F 2573965 351313229 /nfs/dbraw/zinc/31/32/29/351313229.db2.gz JPMHUDBOKDBBLG-UHFFFAOYSA-N 0 0 164.073 1.566 50 0 in-vitro ADAARN O=Cc1cncn1Cc1ccccc1 2577857 351313252 /nfs/dbraw/zinc/31/32/52/351313252.db2.gz QONDAZCJAPQGRX-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN O=Cc1cc(F)ccc1O 2572869 351313310 /nfs/dbraw/zinc/31/33/10/351313310.db2.gz FDUBQNUDZOGOFE-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 in-vitro ADAARN CCOc1nccnc1C 2575506 351313327 /nfs/dbraw/zinc/31/33/27/351313327.db2.gz MMKWCKGYULOKET-UHFFFAOYSA-N 0 0 138.170 1.184 50 0 endogenous,in-man ADAARN CCOc1nccnc1C(C)C 2575509 351313334 /nfs/dbraw/zinc/31/33/34/351313334.db2.gz LTAUBPVQMBOANV-UHFFFAOYSA-N 0 0 166.224 1.999 50 0 ADAARN CCOc1nccnc1CC 2575507 351313401 /nfs/dbraw/zinc/31/34/01/351313401.db2.gz TYSHGGVMHVIOMH-UHFFFAOYSA-N 0 0 152.197 1.438 50 0 in-vitro ADAARN O=S1(=O)CCc2ccccc2C1 2578744 351313470 /nfs/dbraw/zinc/31/34/70/351313470.db2.gz BITDJSNZRJVSCJ-UHFFFAOYSA-N 0 0 182.244 1.158 50 0 ADAARN O=c1cc(Cl)cc[nH]1 2598079 351313965 /nfs/dbraw/zinc/31/39/65/351313965.db2.gz OZUXGFRLSKQVMI-UHFFFAOYSA-N 0 0 129.546 1.028 50 0 in-vitro ADAARN O=Cc1ccc(-c2cncnc2)cc1 2583842 351314056 /nfs/dbraw/zinc/31/40/56/351314056.db2.gz BXNXTOLXLPQMHS-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN O=Cc1ccc(-c2cnccn2)cc1 2583843 351314145 /nfs/dbraw/zinc/31/41/45/351314145.db2.gz QEJFDPPZUXABRM-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN Oc1cc(F)c(F)c(F)c1 2584330 351314166 /nfs/dbraw/zinc/31/41/66/351314166.db2.gz ZRTWIJKGTUGZJY-UHFFFAOYSA-N 0 0 148.083 1.810 50 0 in-vitro ADAARN CCOc1ccc(N)cc1OC 2627796 351314266 /nfs/dbraw/zinc/31/42/66/351314266.db2.gz PQXMYSBFKDQWQN-UHFFFAOYSA-N 0 0 167.208 1.676 50 0 in-vitro ADAARN CCONC(=O)Nc1ccccc1 2699760 351314317 /nfs/dbraw/zinc/31/43/17/351314317.db2.gz PVQUFZVEROZLKE-UHFFFAOYSA-N 0 0 180.207 1.760 50 0 ADAARN O=Cc1c(Cl)nc2ccccn12 2584093 351314380 /nfs/dbraw/zinc/31/43/80/351314380.db2.gz FVRORAWYCXIWSN-UHFFFAOYSA-N 0 0 180.594 1.800 50 0 in-vitro ADAARN OCCNc1nncc2ccccc12 2590011 351314441 /nfs/dbraw/zinc/31/44/41/351314441.db2.gz PCSBXYARHCTXLO-UHFFFAOYSA-N 0 0 189.218 1.034 50 0 ADAARN CCOc1cccc([C@H]([NH3+])C(=O)[O-])c1 2582458 351314479 /nfs/dbraw/zinc/31/44/79/351314479.db2.gz ARYHUMDBYPPPBK-VIFPVBQESA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN C[C@@H](Oc1cccc(Cl)c1)C(N)=O 2582006 351314501 /nfs/dbraw/zinc/31/45/01/351314501.db2.gz QVTINYNCTADMES-ZCFIWIBFSA-N 0 0 199.637 1.593 50 0 ADAARN O=Cc1cccc(-c2cnccn2)c1 2585758 351314530 /nfs/dbraw/zinc/31/45/30/351314530.db2.gz CLHDOSZCXSKSSD-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN O=c1cc[nH]cc1Cl 2599072 351314574 /nfs/dbraw/zinc/31/45/74/351314574.db2.gz NKEYLLFRPHHBOQ-UHFFFAOYSA-N 0 0 129.546 1.028 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@@H]1NC(N)=O 2651931 351314693 /nfs/dbraw/zinc/31/46/93/351314693.db2.gz GDWADZHNEJCBKQ-RQJHMYQMSA-N 0 0 156.229 1.233 50 0 in-vitro ADAARN OC[C@H]1O[C@@H]1c1ccccc1 2597084 351314648 /nfs/dbraw/zinc/31/46/48/351314648.db2.gz PVALSANGMFRTQM-RKDXNWHRSA-N 0 0 150.177 1.119 50 0 ADAARN CCOc1ccc(C(N)=O)cc1OC 2653480 351314661 /nfs/dbraw/zinc/31/46/61/351314661.db2.gz RFLPEYQGCPOWNA-UHFFFAOYSA-N 0 0 195.218 1.193 50 0 ADAARN c1coc(-c2ccnc3ccnn23)c1 2785633 351314979 /nfs/dbraw/zinc/31/49/79/351314979.db2.gz DWZSOMOBSVUFNM-UHFFFAOYSA-N 0 0 185.186 1.989 50 0 ADAARN C[C@@H]1CNc2ccccc2C(=O)N1 2929292 351315052 /nfs/dbraw/zinc/31/50/52/351315052.db2.gz XOMCUECONFZUOE-SSDOTTSWSA-N 0 0 176.219 1.230 50 0 in-vitro ADAARN O=c1cc2c3c(cc(O)cc3o1)OC2 2910726 351315087 /nfs/dbraw/zinc/31/50/87/351315087.db2.gz GZZDPSWHUGNQFN-UHFFFAOYSA-N 0 0 190.154 1.391 50 0 in-vitro ADAARN CC(C)C(=O)n1nnc2ccccc21 2744961 351315145 /nfs/dbraw/zinc/31/51/45/351315145.db2.gz QBCLUQKHEKITKE-UHFFFAOYSA-N 0 0 189.218 1.728 50 0 ADAARN CC(C)C(=O)N1C[C@@H](C)O[C@H](C)C1 2742652 351315204 /nfs/dbraw/zinc/31/52/04/351315204.db2.gz MLYXDQMIWOFCIM-RKDXNWHRSA-N 0 0 185.267 1.278 50 0 ADAARN CCCCNC(=O)[C@H]1CCCC1=O 3075357 351315689 /nfs/dbraw/zinc/31/56/89/351315689.db2.gz BYAAQKZIHBYGOW-QMMMGPOBSA-N 0 0 183.251 1.272 50 0 ADAARN Cc1cc(C)c(O)c(=O)c(C)c1 3080756 351315695 /nfs/dbraw/zinc/31/56/95/351315695.db2.gz LJUSIYDCCGZREV-UHFFFAOYSA-N 0 0 164.204 1.678 50 0 ADAARN O[C@H]1Cc2ccccc21 3107554 351315715 /nfs/dbraw/zinc/31/57/15/351315715.db2.gz SKLKSDFOCXHYOO-QMMMGPOBSA-N 0 0 120.151 1.276 50 0 in-vitro ADAARN O[C@@H]1C[C@@H]2CC[C@H]1C2 3096510 351315721 /nfs/dbraw/zinc/31/57/21/351315721.db2.gz ZQTYQMYDIHMKQB-DSYKOEDSSA-N 0 0 112.172 1.167 50 0 ADAARN O[C@@H]1Cc2ccccc21 3107553 351315738 /nfs/dbraw/zinc/31/57/38/351315738.db2.gz SKLKSDFOCXHYOO-MRVPVSSYSA-N 0 0 120.151 1.276 50 0 in-vitro ADAARN CNC(=O)c1ccccc1NC(C)=O 3079263 351315781 /nfs/dbraw/zinc/31/57/81/351315781.db2.gz CTEPJOJWLMXLCD-UHFFFAOYSA-N 0 0 192.218 1.005 50 0 ADAARN CCCCNC(=O)[C@@H]1CCCC1=O 3075358 351315862 /nfs/dbraw/zinc/31/58/62/351315862.db2.gz BYAAQKZIHBYGOW-MRVPVSSYSA-N 0 0 183.251 1.272 50 0 ADAARN CC[C@@H](C)c1nnc(N)s1 3110856 351315874 /nfs/dbraw/zinc/31/58/74/351315874.db2.gz ITHBEZPPWOVHKS-SCSAIBSYSA-N 0 0 157.242 1.634 50 0 in-vitro ADAARN CC(=O)CSc1nc(C)cc(C)n1 3077798 351315881 /nfs/dbraw/zinc/31/58/81/351315881.db2.gz BRXZVEDIAJUHAC-UHFFFAOYSA-N 0 0 196.275 1.775 50 0 ADAARN CC(C)OP(N)(=O)OC(C)C 3075443 351315965 /nfs/dbraw/zinc/31/59/65/351315965.db2.gz HXJZHJLLMIGFCM-UHFFFAOYSA-N 0 0 181.172 1.903 50 0 ADAARN C[C@@H]1CCc2c(cnc3ncnn23)C1 3175045 351316710 /nfs/dbraw/zinc/31/67/10/351316710.db2.gz AVSUODQMOHISJB-SSDOTTSWSA-N 0 0 188.234 1.249 50 0 ADAARN CC(=O)C(=O)N(C)c1ccccc1 3116966 351316898 /nfs/dbraw/zinc/31/68/98/351316898.db2.gz AFQPKYULSYGLGB-UHFFFAOYSA-N 0 0 177.203 1.238 50 0 ADAARN C[C@@H]1Oc2ccccc2O[C@]1(C)O 3121906 351316976 /nfs/dbraw/zinc/31/69/76/351316976.db2.gz OQPCRVQKOVDZSD-XVKPBYJWSA-N 0 0 180.203 1.555 50 0 ADAARN c1ccc(-n2cnnc2)cc1 3174826 351316993 /nfs/dbraw/zinc/31/69/93/351316993.db2.gz YAHHNSBXSDGEFB-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 ADAARN O[C@H](C[NH+]1CCCCC1)C(F)(F)F 3145420 351317133 /nfs/dbraw/zinc/31/71/33/351317133.db2.gz LUWZYKGMMYBXGG-SSDOTTSWSA-N 0 0 197.200 1.396 50 0 ADAARN O=Cc1cc(C=O)cc(C=O)c1 3121795 351317149 /nfs/dbraw/zinc/31/71/49/351317149.db2.gz AEKQNAANFVOBCU-UHFFFAOYSA-N 0 0 162.144 1.124 50 0 in-vitro ADAARN O=Cc1cc2ccccc2n2nnnc12 3120269 351317325 /nfs/dbraw/zinc/31/73/25/351317325.db2.gz WAAKFCBUSIIVCY-UHFFFAOYSA-N 0 0 198.185 1.090 50 0 in-vitro ADAARN OCc1cc(-c2ccco2)n[nH]1 3880858 351322840 /nfs/dbraw/zinc/32/28/40/351322840.db2.gz NBADTAIDQSLLHA-UHFFFAOYSA-N 0 0 164.164 1.162 50 0 in-vitro ADAARN S=C1NCC2(CCCCC2)N1 3635603 351317906 /nfs/dbraw/zinc/31/79/06/351317906.db2.gz DEDAVCXMGAYECA-UHFFFAOYSA-N 0 0 170.281 1.167 50 0 ADAARN CCOc1cc(C=O)c(O)c(C=O)c1 3208811 351317943 /nfs/dbraw/zinc/31/79/43/351317943.db2.gz PEUQJQOGXJAULU-UHFFFAOYSA-N 0 0 194.186 1.416 50 0 ADAARN CCOc1cccc(C=O)c1OC 3298533 351317950 /nfs/dbraw/zinc/31/79/50/351317950.db2.gz RFFOODCKJPANTP-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 in-vitro ADAARN c1csc(N2CCCC2)n1 3395027 351317958 /nfs/dbraw/zinc/31/79/58/351317958.db2.gz MAVYKYRWYBBQGY-UHFFFAOYSA-N 0 0 154.238 1.743 50 0 ADAARN O=Cc1ccc(N2CCOCC2)s1 3202727 351318031 /nfs/dbraw/zinc/31/80/31/351318031.db2.gz MWCGENRKAMIZLZ-UHFFFAOYSA-N 0 0 197.259 1.397 50 0 in-vitro ADAARN CCOc1ccc(C=O)c(O)c1 3281055 351318047 /nfs/dbraw/zinc/31/80/47/351318047.db2.gz YQHAGJMEOJLAJT-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 in-vitro ADAARN c1ccc([N-][NH+]=C2CCCN2)nc1 3196789 351318115 /nfs/dbraw/zinc/31/81/15/351318115.db2.gz AZKDEOXMOQISEY-UHFFFAOYSA-N 0 0 176.223 1.190 50 0 ADAARN OCCNc1ccc(Cl)cc1 3210880 351318125 /nfs/dbraw/zinc/31/81/25/351318125.db2.gz FRJSZCNBYVMOTD-UHFFFAOYSA-N 0 0 171.627 1.744 50 0 ADAARN O[C@H](Cn1cnnc1)c1ccccc1 3305595 351318369 /nfs/dbraw/zinc/31/83/69/351318369.db2.gz PNTAYCWAPJEPMB-SNVBAGLBSA-N 0 0 189.218 1.012 50 0 ADAARN CCOc1ccc(C(N)=S)cc1 3327446 351318400 /nfs/dbraw/zinc/31/84/00/351318400.db2.gz AREJPGXIKMXBIQ-UHFFFAOYSA-N 0 0 181.260 1.720 50 0 in-vitro ADAARN S=c1[nH]nnc2ccccc12 3591809 351318427 /nfs/dbraw/zinc/31/84/27/351318427.db2.gz SOHTXRQJQMFAPQ-UHFFFAOYSA-N 0 0 163.205 1.314 50 0 in-vitro ADAARN CC(C)CC[C@@]1(C)NC(=O)NC1=O 3258244 351318506 /nfs/dbraw/zinc/31/85/06/351318506.db2.gz DCAOECLJIPVXRN-SECBINFHSA-N 0 0 184.239 1.021 50 0 ADAARN C[C@@]([NH3+])(C(=O)[O-])c1ccccc1Cl 3677066 351319340 /nfs/dbraw/zinc/31/93/40/351319340.db2.gz AASPGTOXCQXNOQ-VIFPVBQESA-N 0 0 199.637 1.599 50 0 biogenic,in-vitro ADAARN CCOc1ccc(NN)cc1 3676530 351319562 /nfs/dbraw/zinc/31/95/62/351319562.db2.gz LPOSDRDCHBRQLT-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 in-vitro ADAARN CCOc1cccc([C@@H]([NH3+])C(=O)[O-])c1 3676807 351319619 /nfs/dbraw/zinc/31/96/19/351319619.db2.gz ARYHUMDBYPPPBK-SECBINFHSA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN C[C@@H]1CC=NN1C(=O)c1cccnc1 3778055 351320749 /nfs/dbraw/zinc/32/07/49/351320749.db2.gz KKMMIKKVFRCZBO-MRVPVSSYSA-N 0 0 189.218 1.302 50 0 ADAARN CC(C)CCON=O 3830220 351320558 /nfs/dbraw/zinc/32/05/58/351320558.db2.gz OWFXIOWLTKNBAP-UHFFFAOYSA-N 0 0 117.148 1.731 50 0 world ADAARN C[C@@H]1CCCC[C@@H]1O 3861181 351321516 /nfs/dbraw/zinc/32/15/16/351321516.db2.gz NDVWOBYBJYUSMF-RQJHMYQMSA-N 0 0 114.188 1.557 50 0 in-vitro ADAARN O=S1(=O)CC[C@H]2CC=CC[C@@H]21 3866032 351321589 /nfs/dbraw/zinc/32/15/89/351321589.db2.gz NTHADLFTOIMHGB-SFYZADRCSA-N 0 0 172.249 1.140 50 0 ADAARN O=c1[nH]c2c(Cl)cccc2c(=O)o1 3866544 351321656 /nfs/dbraw/zinc/32/16/56/351321656.db2.gz ORYNBDLURYDZFM-UHFFFAOYSA-N 0 0 197.577 1.135 50 0 in-vitro ADAARN OCC(Cl)(Cl)Cl 3860797 351321692 /nfs/dbraw/zinc/32/16/92/351321692.db2.gz KPWDGTGXUYRARH-UHFFFAOYSA-N 0 0 149.404 1.349 50 0 endogenous,in-man ADAARN c1ccc2c(c1)OCCO2 3861305 351321707 /nfs/dbraw/zinc/32/17/07/351321707.db2.gz BNBQRQQYDMDJAH-UHFFFAOYSA-N 0 0 136.150 1.458 50 0 in-vitro ADAARN C[C@@H]1CCCC(=O)C1 3860606 351321850 /nfs/dbraw/zinc/32/18/50/351321850.db2.gz UJBOOUHRTQVGRU-ZCFIWIBFSA-N 0 0 112.172 1.766 50 0 endogenous,in-man ADAARN O=Cc1ccc(F)c(F)c1F 4290141 351326721 /nfs/dbraw/zinc/32/67/21/351326721.db2.gz UQEDGFZRPSAHLC-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 in-vitro ADAARN O=Cc1ccco1 3861345 351322090 /nfs/dbraw/zinc/32/20/90/351322090.db2.gz HYBBIBNJHNGZAN-UHFFFAOYSA-N 0 0 96.085 1.092 50 0 endogenous,in-man ADAARN C[C@@H]1CNc2ccccc2NC1=O 3865935 351322094 /nfs/dbraw/zinc/32/20/94/351322094.db2.gz NSAVOLZYPAFSLW-SSDOTTSWSA-N 0 0 176.219 1.687 50 0 in-vitro ADAARN OCc1cc(-c2cccs2)n[nH]1 3880856 351322695 /nfs/dbraw/zinc/32/26/95/351322695.db2.gz NDPYGRUIEXRXDO-UHFFFAOYSA-N 0 0 180.232 1.631 50 0 in-vitro ADAARN CC(C)C(=O)c1ccccn1 3882847 351322704 /nfs/dbraw/zinc/32/27/04/351322704.db2.gz OPPJOYDMQXHCFS-UHFFFAOYSA-N 0 0 149.193 1.920 50 0 biogenic,in-vitro ADAARN C[C@@H]1Nc2ccccc2NC1=O 3883660 351322732 /nfs/dbraw/zinc/32/27/32/351322732.db2.gz BEAJCHFCYQOFGS-LURJTMIESA-N 0 0 162.192 1.439 50 0 in-vitro ADAARN CCSc1ncc(C=O)n1C 3883222 351322758 /nfs/dbraw/zinc/32/27/58/351322758.db2.gz JKAYYYSBZJAEII-UHFFFAOYSA-N 0 0 170.237 1.345 50 0 ADAARN O=Cc1ccnc(Cl)c1 3883725 351322761 /nfs/dbraw/zinc/32/27/61/351322761.db2.gz UFPOSTQMFOYHJI-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 ADAARN OCc1ccnc(Cl)c1 3883974 351322790 /nfs/dbraw/zinc/32/27/90/351322790.db2.gz UDDVPFLXGOBESH-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)OCCO2 3882306 351322796 /nfs/dbraw/zinc/32/27/96/351322796.db2.gz CWKXDPPQCVWXAG-UHFFFAOYSA-N 0 0 164.160 1.270 50 0 in-vitro ADAARN CCO[C@H]1CCC=CO1 3875719 351322821 /nfs/dbraw/zinc/32/28/21/351322821.db2.gz VZJFPIXCMVSTID-SSDOTTSWSA-N 0 0 128.171 1.673 50 0 ADAARN Oc1cccn2ccnc12 3880832 351322829 /nfs/dbraw/zinc/32/28/29/351322829.db2.gz VPUDIWIKGNMSOL-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 in-vitro ADAARN O=NN1CCCCC1 3875687 351322865 /nfs/dbraw/zinc/32/28/65/351322865.db2.gz UWSDONTXWQOZFN-UHFFFAOYSA-N 0 0 114.148 1.154 50 0 in-vitro ADAARN O=c1cc(Cl)nc2ccccn12 3958457 351323343 /nfs/dbraw/zinc/32/33/43/351323343.db2.gz CGGMQFDVKUHJED-UHFFFAOYSA-N 0 0 180.594 1.348 50 0 ADAARN C[C@@H]1CCCCN1c1nnc(N)s1 3913697 351323418 /nfs/dbraw/zinc/32/34/18/351323418.db2.gz SUEKEBZZJTVYHM-ZCFIWIBFSA-N 0 0 198.295 1.499 50 0 ADAARN OCCCCc1ccncc1 3953272 351323436 /nfs/dbraw/zinc/32/34/36/351323436.db2.gz HFGNRLFZUNCBPF-UHFFFAOYSA-N 0 0 151.209 1.397 50 0 in-vitro ADAARN CCC[C@@H]1C[C@@H]([C@@H](C)O)OC1=O 4083895 351323585 /nfs/dbraw/zinc/32/35/85/351323585.db2.gz UVESOUCOCXAJEF-PRJMDXOYSA-N 0 0 172.224 1.099 50 0 biogenic ADAARN C[C@@H]1C(=O)Nc2ccc(O)cc21 3956978 351323737 /nfs/dbraw/zinc/32/37/37/351323737.db2.gz GGNFHUNUUCCBSV-YFKPBYRVSA-N 0 0 163.176 1.448 50 0 in-vitro ADAARN O=S1(=O)CC[C@H](c2ccccc2)C1 4017413 351323962 /nfs/dbraw/zinc/32/39/62/351323962.db2.gz LKPQZMTWAPOZMV-JTQLQIEISA-N 0 0 196.271 1.589 50 0 ADAARN O=Cc1cnc(N2CCCC2)s1 4042531 351324235 /nfs/dbraw/zinc/32/42/35/351324235.db2.gz CFFWKLLEEVWNLE-UHFFFAOYSA-N 0 0 182.248 1.556 50 0 in-vitro ADAARN C[C@@H]1Oc2ccccc2NC1=O 4108584 351325131 /nfs/dbraw/zinc/32/51/31/351325131.db2.gz PILVMCZSXIINLV-LURJTMIESA-N 0 0 163.176 1.406 50 0 in-vitro ADAARN O=Cc1nc(Br)cs1 4198752 351325155 /nfs/dbraw/zinc/32/51/55/351325155.db2.gz JDUXMFGFGCJNGO-UHFFFAOYSA-N 0 0 192.037 1.718 50 0 in-vitro ADAARN c1ccc(CNn2cnnc2)cc1 4159321 351324669 /nfs/dbraw/zinc/32/46/69/351324669.db2.gz SPDFDAGDXMPLTG-UHFFFAOYSA-N 0 0 174.207 1.022 50 0 ADAARN c1ccc2c(c1)C[NH2+]C2 4111883 351324685 /nfs/dbraw/zinc/32/46/85/351324685.db2.gz GWVMLCQWXVFZCN-UHFFFAOYSA-N 0 0 119.167 1.290 50 0 investigational ADAARN O=C1CCCC(O)CCC1 4085885 351324724 /nfs/dbraw/zinc/32/47/24/351324724.db2.gz HUNLAYAAWSTPQY-UHFFFAOYSA-N 0 0 142.198 1.271 50 0 ADAARN C[C@@H]1C=CC[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]21 4127457 351324740 /nfs/dbraw/zinc/32/47/40/351324740.db2.gz AQERSWBBCICMMF-UEWQFTGXSA-N 0 0 194.230 1.139 50 0 biogenic,in-vitro ADAARN OCC1C[NH+](Cc2ccccc2)C1 4105427 351324743 /nfs/dbraw/zinc/32/47/43/351324743.db2.gz ZDTSHVGCSDAFJH-UHFFFAOYSA-N 0 0 177.247 1.111 50 0 ADAARN OCc1ccc2c(c1)CCO2 4107070 351324786 /nfs/dbraw/zinc/32/47/86/351324786.db2.gz XQDNBMXUZGAWSZ-UHFFFAOYSA-N 0 0 150.177 1.114 50 0 in-vitro ADAARN O=Cc1cc2ccccc2[nH]1 4100123 351324802 /nfs/dbraw/zinc/32/48/02/351324802.db2.gz SBNOTUDDIXOFSN-UHFFFAOYSA-N 0 0 145.161 1.980 50 0 in-vitro ADAARN C[C@@H]1CC[C@H](C(C)(C)O)[C@@H](O)C1 4095952 351324929 /nfs/dbraw/zinc/32/49/29/351324929.db2.gz LMXFTMYMHGYJEI-VGMNWLOBSA-N 0 0 172.268 1.554 50 0 endogenous,in-man ADAARN OCc1csc(Br)n1 4198769 351325035 /nfs/dbraw/zinc/32/50/35/351325035.db2.gz FRPHIGOLOLSXAI-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 in-vitro ADAARN c1cncc(-n2ccnc2)c1 4227998 351325619 /nfs/dbraw/zinc/32/56/19/351325619.db2.gz HBSOMQPAIFVKGZ-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN O=Cc1cc(Cl)c2c(c1)OCCO2 4205010 351325645 /nfs/dbraw/zinc/32/56/45/351325645.db2.gz QNMGAQWLVFYMGX-UHFFFAOYSA-N 0 0 198.605 1.924 50 0 in-vitro ADAARN O=Cc1c[nH]cc2c(Cl)nnc1-2 4243134 351325649 /nfs/dbraw/zinc/32/56/49/351325649.db2.gz BJYMCFNXPAADPJ-UHFFFAOYSA-N 0 0 181.582 1.424 50 0 in-vitro ADAARN O=Cc1ccncc1F 4208893 351325668 /nfs/dbraw/zinc/32/56/68/351325668.db2.gz KLKQXQXSZCNWLZ-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 in-vitro ADAARN C[C@@H]1CC(=O)c2sc(N)nc2C1 4240511 351325683 /nfs/dbraw/zinc/32/56/83/351325683.db2.gz FEDDTBSIZZDZOO-BYPYZUCNSA-N 0 0 182.248 1.490 50 0 ADAARN O=Cc1cnn(Cc2ccccc2)c1 4218282 351325691 /nfs/dbraw/zinc/32/56/91/351325691.db2.gz WOXHPHOZJMLUFE-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN O=Cc1cc(F)cc2c1OCOC2 4218930 351325761 /nfs/dbraw/zinc/32/57/61/351325761.db2.gz NUQNWDKKRFXBPK-UHFFFAOYSA-N 0 0 182.150 1.505 50 0 in-vitro ADAARN O=Cc1ncccc1F 4208890 351325769 /nfs/dbraw/zinc/32/57/69/351325769.db2.gz OZIMPUNGBUYCSP-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 ADAARN O=Cc1cnccc1Br 4208984 351325783 /nfs/dbraw/zinc/32/57/83/351325783.db2.gz WKYVGBPCXOPWEA-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 ADAARN c1ccc(-n2ccnc2)nc1 4227994 351325818 /nfs/dbraw/zinc/32/58/18/351325818.db2.gz MIJZSNMJNBVCEB-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 ADAARN CCSCc1nnc(N)s1 4234713 351325918 /nfs/dbraw/zinc/32/59/18/351325918.db2.gz QBAJDWJXIZXHEH-UHFFFAOYSA-N 0 0 175.282 1.373 50 0 ADAARN O=Cc1occc1Br 4208980 351325972 /nfs/dbraw/zinc/32/59/72/351325972.db2.gz KSAVZSUPQGDMRC-UHFFFAOYSA-N 0 0 174.981 1.855 50 0 in-vitro ADAARN O=Cc1c(F)cncc1F 4208906 351326022 /nfs/dbraw/zinc/32/60/22/351326022.db2.gz RLAOKDGTZKSUJB-UHFFFAOYSA-N 0 0 143.092 1.172 50 0 in-vitro ADAARN S=c1nncc(-c2cccs2)[nH]1 4206059 351326065 /nfs/dbraw/zinc/32/60/65/351326065.db2.gz GMEFBTFURKGPRD-UHFFFAOYSA-N 0 0 195.272 1.889 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)OCCCO2 4277272 351326425 /nfs/dbraw/zinc/32/64/25/351326425.db2.gz LCSVYSVGXQQHSI-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 in-vitro ADAARN OCc1cccc(N2CCCC2)c1 4271687 351326551 /nfs/dbraw/zinc/32/65/51/351326551.db2.gz MYIYSGIMXUQECR-UHFFFAOYSA-N 0 0 177.247 1.779 50 0 in-vitro ADAARN O=Cc1cn2ccccc2n1 4262674 351326563 /nfs/dbraw/zinc/32/65/63/351326563.db2.gz QKKKBOZQZHBENG-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 ADAARN OCc1cccc(-c2cncnc2)c1 4271675 351326578 /nfs/dbraw/zinc/32/65/78/351326578.db2.gz PUCNXFUXTNDXKP-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 in-vitro ADAARN O=Cc1c(F)cc(F)cc1F 4290144 351326596 /nfs/dbraw/zinc/32/65/96/351326596.db2.gz KPJIEPBITZLHPQ-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 in-vitro ADAARN CC(C)CON=O 4261994 351326626 /nfs/dbraw/zinc/32/66/26/351326626.db2.gz APNSGVMLAYLYCT-UHFFFAOYSA-N 0 0 103.121 1.340 50 0 in-vitro ADAARN O=Cc1scc2c1OCCO2 4277412 351326633 /nfs/dbraw/zinc/32/66/33/351326633.db2.gz GNVXYRDVJKJZTO-UHFFFAOYSA-N 0 0 170.189 1.332 50 0 in-vitro ADAARN OCc1ccccc1-n1cccn1 4271712 351326640 /nfs/dbraw/zinc/32/66/40/351326640.db2.gz HDACOBLOISVBLA-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 ADAARN OCc1c(F)cc(F)cc1F 4290165 351326660 /nfs/dbraw/zinc/32/66/60/351326660.db2.gz YJQDVBPZXNALEE-UHFFFAOYSA-N 0 0 162.110 1.596 50 0 in-vitro ADAARN C[C@@H]1C[C@@H](C(F)(F)F)C(=O)O1 4266597 351326685 /nfs/dbraw/zinc/32/66/85/351326685.db2.gz QYTOOVCITOVYEL-QWWZWVQMSA-N 0 0 168.114 1.500 50 0 ADAARN O=Cc1ccc(Cn2cncn2)cc1 4277407 351326711 /nfs/dbraw/zinc/32/67/11/351326711.db2.gz XEPIORKIFKJATD-UHFFFAOYSA-N 0 0 187.202 1.139 50 0 in-vitro ADAARN O=Cc1cc(F)c(F)cc1F 4290143 351326718 /nfs/dbraw/zinc/32/67/18/351326718.db2.gz CYIFJRXFYSUBFW-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 ADAARN OC[C@H]1CCc2ccccc2O1 4287719 351326724 /nfs/dbraw/zinc/32/67/24/351326724.db2.gz KDLVSGWUKFJFTL-SECBINFHSA-N 0 0 164.204 1.373 50 0 in-vitro ADAARN OCc1cccc(-n2cccn2)c1 4277344 351326736 /nfs/dbraw/zinc/32/67/36/351326736.db2.gz VINVOQJANISHSK-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN C[C@@H]1C[C@H](C(F)(F)F)C(=O)O1 4266592 351326741 /nfs/dbraw/zinc/32/67/41/351326741.db2.gz QYTOOVCITOVYEL-DMTCNVIQSA-N 0 0 168.114 1.500 50 0 ADAARN OCc1cccc2c1OCC2 4277232 351326756 /nfs/dbraw/zinc/32/67/56/351326756.db2.gz WUXXIPOWZJYRNE-UHFFFAOYSA-N 0 0 150.177 1.114 50 0 in-vitro ADAARN OCc1cc(-c2ccco2)on1 4277358 351326829 /nfs/dbraw/zinc/32/68/29/351326829.db2.gz NBBDGNIUCJFJPO-UHFFFAOYSA-N 0 0 165.148 1.427 50 0 in-vitro ADAARN O=Cc1ccc2nccn2c1 4277346 351326833 /nfs/dbraw/zinc/32/68/33/351326833.db2.gz VDWYLKPRUHCLAW-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN CCSc1nc(N)ns1 4290487 351326852 /nfs/dbraw/zinc/32/68/52/351326852.db2.gz ZYSPGIBSPDMQHF-UHFFFAOYSA-N 0 0 161.255 1.232 50 0 ADAARN OCc1cc2cccnc2s1 4271723 351326876 /nfs/dbraw/zinc/32/68/76/351326876.db2.gz XLUKSWZEEAGBDH-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 in-vitro ADAARN OCCc1cc(F)cc(F)c1 4255271 351326885 /nfs/dbraw/zinc/32/68/85/351326885.db2.gz XDZLMMDJKWJEJF-UHFFFAOYSA-N 0 0 158.147 1.500 50 0 in-vitro ADAARN O[C@@H](c1ccco1)C(F)(F)F 4290173 351326984 /nfs/dbraw/zinc/32/69/84/351326984.db2.gz JXBLKXYDFYQLOD-YFKPBYRVSA-N 0 0 166.098 1.875 50 0 ADAARN O=Cc1c(F)ccc(F)c1F 4290142 351327009 /nfs/dbraw/zinc/32/70/09/351327009.db2.gz XSBAHBVACIKRTG-UHFFFAOYSA-N 0 0 160.094 1.916 50 0 in-vitro ADAARN OCC(F)(F)[C@@H](F)C(F)(F)F 4262388 351327047 /nfs/dbraw/zinc/32/70/47/351327047.db2.gz LVFXLZRISXUAIL-UWTATZPHSA-N 0 0 182.063 1.514 50 0 in-vitro ADAARN OCc1csc(-c2cccnc2)n1 4271715 351327078 /nfs/dbraw/zinc/32/70/78/351327078.db2.gz FDSDADPVFPJLAN-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 ADAARN O[C@@H](c1ccoc1)C(F)(F)F 4290174 351327085 /nfs/dbraw/zinc/32/70/85/351327085.db2.gz WFXXBPYHFCQFJZ-YFKPBYRVSA-N 0 0 166.098 1.875 50 0 ADAARN O[C@@H]1CCc2ccccc2C1 4262126 351327089 /nfs/dbraw/zinc/32/70/89/351327089.db2.gz JWQYZECMEPOAPF-SNVBAGLBSA-N 0 0 148.205 1.536 50 0 in-vitro ADAARN OCc1cc(F)cc2c1OCOC2 4271826 351327099 /nfs/dbraw/zinc/32/70/99/351327099.db2.gz YLADDVZIEBXWQU-UHFFFAOYSA-N 0 0 184.166 1.185 50 0 in-vitro ADAARN O=Cc1cn2ccsc2n1 4262678 351327110 /nfs/dbraw/zinc/32/71/10/351327110.db2.gz VYBDPAAWKNKEKY-UHFFFAOYSA-N 0 0 152.178 1.208 50 0 in-vitro ADAARN OCc1cc(Cl)ccn1 4352706 351327736 /nfs/dbraw/zinc/32/77/36/351327736.db2.gz UEAIOHHGRGSGGJ-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN O=Cc1ccc(Cl)cc1O 4290770 351327746 /nfs/dbraw/zinc/32/77/46/351327746.db2.gz QNZWAJZEJAOVPN-UHFFFAOYSA-N 0 0 156.568 1.858 50 0 in-vitro ADAARN O=Cc1c[nH]nc1-c1cccc(O)c1 4342836 351327808 /nfs/dbraw/zinc/32/78/08/351327808.db2.gz XUQTWETXPMIQRW-UHFFFAOYSA-N 0 0 188.186 1.595 50 0 ADAARN O=Cc1cc(Cn2cncn2)cs1 4343081 351327846 /nfs/dbraw/zinc/32/78/46/351327846.db2.gz RVQDFTYEJJOCLA-UHFFFAOYSA-N 0 0 193.231 1.200 50 0 ADAARN CCOc1ccc(N)cn1 4352765 351327862 /nfs/dbraw/zinc/32/78/62/351327862.db2.gz UXIPFCIFZLFXNC-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN C[C@@H]1C(=O)C[C@H](C(C)(C)C)CN1C 4343890 351327992 /nfs/dbraw/zinc/32/79/92/351327992.db2.gz XDPTWFUYZSATFF-BDAKNGLRSA-N 0 0 183.295 1.942 50 0 ADAARN Brc1cnsc1 4344132 351328102 /nfs/dbraw/zinc/32/81/02/351328102.db2.gz XAGKUQWKQVTDSK-UHFFFAOYSA-N 0 0 164.027 1.906 50 0 in-vitro ADAARN c1nc2c(ccc3[nH]cnc32)[nH]1 4344254 351328300 /nfs/dbraw/zinc/32/83/00/351328300.db2.gz TUCIWEZRXVQWRQ-UHFFFAOYSA-N 0 0 158.164 1.439 50 0 ADAARN C[C@@H]1Cc2cc(C=O)ccc2N1C 4998652 351336759 /nfs/dbraw/zinc/33/67/59/351336759.db2.gz LTKYCKCZJNDDMR-MRVPVSSYSA-N 0 0 175.231 1.880 50 0 ADAARN O=Cc1cccc(-n2cccn2)c1 4291240 351328306 /nfs/dbraw/zinc/32/83/06/351328306.db2.gz NKFXXJOWQSOGOF-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN CC(C)C1OCC=CCO1 4411095 351328797 /nfs/dbraw/zinc/32/87/97/351328797.db2.gz DMGDSBIHRJJUGP-UHFFFAOYSA-N 0 0 142.198 1.572 50 0 ADAARN C[C@@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2 4501409 351328879 /nfs/dbraw/zinc/32/88/79/351328879.db2.gz NMGSGTKBIPOQSD-UYXSQOIJSA-N 0 0 140.226 1.661 50 0 ADAARN O=Cc1ccnn1[C@@H]1CCCCO1 4512570 351328892 /nfs/dbraw/zinc/32/88/92/351328892.db2.gz LJKATJHBJPFKBQ-VIFPVBQESA-N 0 0 180.207 1.395 50 0 in-vitro ADAARN S=c1[nH]cnc2n[nH]cc12 4353300 351328916 /nfs/dbraw/zinc/32/89/16/351328916.db2.gz PYAOPMWCFSVFOT-UHFFFAOYSA-N 0 0 152.182 1.015 50 0 in-man ADAARN CC(C)CNc1ncnc2n[nH]cc12 4353774 351328939 /nfs/dbraw/zinc/32/89/39/351328939.db2.gz RSBUADAANNTBDX-UHFFFAOYSA-N 0 0 191.238 1.421 50 0 biogenic ADAARN c1cc2c(cn1)CCCC2 4520858 351328955 /nfs/dbraw/zinc/32/89/55/351328955.db2.gz HTMGQIXFZMZZKD-UHFFFAOYSA-N 0 0 133.194 1.960 50 0 in-vitro ADAARN O=Cc1ccnn1[C@H]1CCCCO1 4512572 351329000 /nfs/dbraw/zinc/32/90/00/351329000.db2.gz LJKATJHBJPFKBQ-SECBINFHSA-N 0 0 180.207 1.395 50 0 in-vitro ADAARN O=NN1Cc2ccccc2C1=O 4416886 351329031 /nfs/dbraw/zinc/32/90/31/351329031.db2.gz SMHAJLMTAFRFRO-UHFFFAOYSA-N 0 0 162.148 1.324 50 0 ADAARN OC[C@H]1C[C@@H]2CC[C@H]1C2 4501385 351329117 /nfs/dbraw/zinc/32/91/17/351329117.db2.gz LWHKUVOYICRGGR-GJMOJQLCSA-N 0 0 126.199 1.415 50 0 ADAARN CCOc1nc(C)nc2snnc12 4477900 351329132 /nfs/dbraw/zinc/32/91/32/351329132.db2.gz WUZLBDVMVMNVKS-UHFFFAOYSA-N 0 0 196.235 1.188 50 0 ADAARN C[C@@H]1CCC[N@H+](CCC(=O)[O-])C1 4502682 351329159 /nfs/dbraw/zinc/32/91/59/351329159.db2.gz QXNRINREEMVRHV-MRVPVSSYSA-N 0 0 171.240 1.193 50 0 in-vitro ADAARN OCc1cnc(Br)s1 4368824 351329214 /nfs/dbraw/zinc/32/92/14/351329214.db2.gz DWNJWSPPORNJGV-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H](O)[C@@H]1C 4528545 351329730 /nfs/dbraw/zinc/32/97/30/351329730.db2.gz KMVFQKNNDPKWOX-PRJMDXOYSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN OC1CCCC(O)CCC1 4528580 351329755 /nfs/dbraw/zinc/32/97/55/351329755.db2.gz BDNXUVOJBGHQFD-UHFFFAOYSA-N 0 0 144.214 1.062 50 0 in-vitro ADAARN OC[C@@H]1CC=CCC1 4521851 351329812 /nfs/dbraw/zinc/32/98/12/351329812.db2.gz VEIYJWQZNGASMA-SSDOTTSWSA-N 0 0 112.172 1.335 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](O)[C@@H]1C 4528546 351329826 /nfs/dbraw/zinc/32/98/26/351329826.db2.gz KMVFQKNNDPKWOX-BWZBUEFSSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN O[C@H]1CCCc2ccccc2C1 4530500 351329841 /nfs/dbraw/zinc/32/98/41/351329841.db2.gz OBSUHLMQAWNOPN-NSHDSACASA-N 0 0 162.232 1.926 50 0 ADAARN C[C@@H]1CCCC(=O)O1 4521557 351329882 /nfs/dbraw/zinc/32/98/82/351329882.db2.gz RZTOWFMDBDPERY-RXMQYKEDSA-N 0 0 114.144 1.102 50 0 endogenous,in-man ADAARN O=c1[nH][nH]cc1-c1ccccc1 4552464 351329973 /nfs/dbraw/zinc/32/99/73/351329973.db2.gz UMXPWADOHPVTDD-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 ADAARN c1cc2c([nH]1)CCCC2 4521854 351329993 /nfs/dbraw/zinc/32/99/93/351329993.db2.gz KQBVVLOYXDVATK-UHFFFAOYSA-N 0 0 121.183 1.894 50 0 in-vitro ADAARN OC[C@H]1CC=CCC1 4521852 351329999 /nfs/dbraw/zinc/32/99/99/351329999.db2.gz VEIYJWQZNGASMA-ZETCQYMHSA-N 0 0 112.172 1.335 50 0 in-vitro ADAARN O[C@@H]1CCCCCC[C@H]1O 4537581 351330010 /nfs/dbraw/zinc/33/00/10/351330010.db2.gz HUSOFJYAGDTKSK-HTQZYQBOSA-N 0 0 144.214 1.062 50 0 ADAARN C[C@@H]1CC=CC[C@@H]1CO 4528598 351330120 /nfs/dbraw/zinc/33/01/20/351330120.db2.gz FNCRYRFSEYFWQZ-HTQZYQBOSA-N 0 0 126.199 1.581 50 0 ADAARN C[C@@H]1CC(=O)CC(C)(C)C1=O 4521894 351330232 /nfs/dbraw/zinc/33/02/32/351330232.db2.gz HVHHZSFNAYSPSA-ZCFIWIBFSA-N 0 0 154.209 1.581 50 0 endogenous,in-man ADAARN OC[C@H]1O[C@H]1c1ccccc1 4529392 351330251 /nfs/dbraw/zinc/33/02/51/351330251.db2.gz PVALSANGMFRTQM-BDAKNGLRSA-N 0 0 150.177 1.119 50 0 ADAARN CCO[C@@H]1C(=O)Nc2ccccc21 4592743 351330592 /nfs/dbraw/zinc/33/05/92/351330592.db2.gz ARXMFPNDKLIILN-VIFPVBQESA-N 0 0 177.203 1.716 50 0 ADAARN C[C@@H](c1ccco1)n1nccc1N 4575256 351330628 /nfs/dbraw/zinc/33/06/28/351330628.db2.gz ZAJNESYURABECT-ZETCQYMHSA-N 0 0 177.207 1.668 50 0 ADAARN S=c1[nH]cnc2nc[nH]c12 4658290 351330737 /nfs/dbraw/zinc/33/07/37/351330737.db2.gz GLVAUDGFNGKCSF-UHFFFAOYSA-N 0 0 152.182 1.015 50 0 biogenic,fda ADAARN O[C@@H]1CC[C@@H]2CCC[C@H]2C1 4577611 351330780 /nfs/dbraw/zinc/33/07/80/351330780.db2.gz IGRYUSXMPCQPHK-XHNCKOQMSA-N 0 0 140.226 1.948 50 0 in-vitro ADAARN CCOc1ccc2[nH]c(CO)nc2c1 4626175 351330849 /nfs/dbraw/zinc/33/08/49/351330849.db2.gz YDASGJWFOCWHRN-UHFFFAOYSA-N 0 0 192.218 1.454 50 0 in-vitro ADAARN C[C@@H]1CCC[C@]2(C1)NC(=S)N(C)N2 4601627 351330882 /nfs/dbraw/zinc/33/08/82/351330882.db2.gz KUKIDMXHXFZCEB-APPZFPTMSA-N 0 0 199.323 1.217 50 0 ADAARN CC[C@@H](C(N)=O)C1=CCCCC1 4577174 351330896 /nfs/dbraw/zinc/33/08/96/351330896.db2.gz MSDOXFHQTUSTHZ-SECBINFHSA-N 0 0 167.252 1.998 50 0 in-vitro ADAARN CCOc1cc2c(cc1C=O)OCO2 4568979 351330956 /nfs/dbraw/zinc/33/09/56/351330956.db2.gz VQCXREJZJFLYAV-UHFFFAOYSA-N 0 0 194.186 1.627 50 0 ADAARN O=Cc1c[nH]nc1-c1ccccc1 4576328 351331006 /nfs/dbraw/zinc/33/10/06/351331006.db2.gz OCCFXKQCKSLEII-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN Oc1ccccc1C1N=NC(=S)O1 4673267 351331052 /nfs/dbraw/zinc/33/10/52/351331052.db2.gz HMIBKGQKYCFESO-UHFFFAOYSA-N 0 0 194.215 1.731 50 0 ADAARN c1nc2c(ccc3nsnc32)[nH]1 4572628 351331135 /nfs/dbraw/zinc/33/11/35/351331135.db2.gz XRYDSOIKSPHRSY-UHFFFAOYSA-N 0 0 176.204 1.568 50 0 ADAARN O[C@@H]1CC[C@H]2CCC[C@H]2C1 4577610 351331402 /nfs/dbraw/zinc/33/14/02/351331402.db2.gz IGRYUSXMPCQPHK-HRDYMLBCSA-N 0 0 140.226 1.948 50 0 in-vitro ADAARN OC[C@@H]1CCc2ccccc2C1 4726521 351331893 /nfs/dbraw/zinc/33/18/93/351331893.db2.gz WWPWWAHQDTYCPM-SECBINFHSA-N 0 0 162.232 1.784 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C)[C@H](O)C1 4743565 351332230 /nfs/dbraw/zinc/33/22/30/351332230.db2.gz RUADGOLRFXTMCY-BWZBUEFSSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN O=S(=O)(NC1CC1)c1ccccc1 4723841 351331860 /nfs/dbraw/zinc/33/18/60/351331860.db2.gz LWYFOMBILXJGAS-UHFFFAOYSA-N 0 0 197.259 1.127 50 0 ADAARN O[C@@H]1C=CCCC1 4744355 351331931 /nfs/dbraw/zinc/33/19/31/351331931.db2.gz PQANGXXSEABURG-ZCFIWIBFSA-N 0 0 98.145 1.087 50 0 in-vitro ADAARN O=Cc1cc(=O)n2c3c(cccc13)CC2 4745346 351331999 /nfs/dbraw/zinc/33/19/99/351331999.db2.gz HNUQGIITEMYKQH-UHFFFAOYSA-N 0 0 199.209 1.370 50 0 ADAARN CC[C@@H](C)CNC(=S)NC1CC1 4741419 351332094 /nfs/dbraw/zinc/33/20/94/351332094.db2.gz PYQYIYHHSVUAHI-SSDOTTSWSA-N 0 0 186.324 1.659 50 0 ADAARN OCCC1=CCCCC1 4684325 351332442 /nfs/dbraw/zinc/33/24/42/351332442.db2.gz UOAZYMOJIMTMHR-UHFFFAOYSA-N 0 0 126.199 1.869 50 0 in-vitro ADAARN C[C@@H]1CC[C@H](CO)[C@H](CO)C1 4787476 351333175 /nfs/dbraw/zinc/33/31/75/351333175.db2.gz VLTRIBKOTVZSAS-HLTSFMKQSA-N 0 0 158.241 1.023 50 0 ADAARN CCSC[S@](=O)CC 4794071 351333215 /nfs/dbraw/zinc/33/32/15/351333215.db2.gz NWBCRWCKZUXDNV-QMMMGPOBSA-N 0 0 152.284 1.466 50 0 ADAARN CCSC[S@@](=O)CC 4794068 351333268 /nfs/dbraw/zinc/33/32/68/351333268.db2.gz NWBCRWCKZUXDNV-MRVPVSSYSA-N 0 0 152.284 1.466 50 0 ADAARN OC[C@]1(O)CC[C@H]2CCCC[C@@H]2C1 5282870 351341963 /nfs/dbraw/zinc/34/19/63/351341963.db2.gz VTQZYDUQPCYDPN-MXWKQRLJSA-N 0 0 184.279 1.700 50 0 ADAARN C[C@@H]1CC[C@H](O)[C@H](C)C1 4786883 351333363 /nfs/dbraw/zinc/33/33/63/351333363.db2.gz CKPQAKDCQGMTSO-PRJMDXOYSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN CCOc1ccccc1CNC(N)=O 4761305 351333450 /nfs/dbraw/zinc/33/34/50/351333450.db2.gz CBBYRBHWEIKWOE-UHFFFAOYSA-N 0 0 194.234 1.254 50 0 ADAARN C[C@@H]1CC[C@@H](CO)[C@H](CO)C1 4787482 351333457 /nfs/dbraw/zinc/33/34/57/351333457.db2.gz VLTRIBKOTVZSAS-VGMNWLOBSA-N 0 0 158.241 1.023 50 0 ADAARN CC(C)C1OCCCO1 4800624 351333574 /nfs/dbraw/zinc/33/35/74/351333574.db2.gz JUTVXESYHPHLKJ-UHFFFAOYSA-N 0 0 130.187 1.405 50 0 ADAARN C[C@@H]1CC[C@@H](O)[C@H](C)C1 4786888 351333797 /nfs/dbraw/zinc/33/37/97/351333797.db2.gz CKPQAKDCQGMTSO-BWZBUEFSSA-N 0 0 128.215 1.803 50 0 in-vitro ADAARN O[C@@H]1C=C2CCC[C@H](O)[C@H]2CC1 4825715 351334161 /nfs/dbraw/zinc/33/41/61/351334161.db2.gz XTIUZDWXDAVWFO-GUBZILKMSA-N 0 0 168.236 1.229 50 0 ADAARN O[C@@H]1C=C2CCC[C@@H](O)[C@H]2CC1 4825718 351334348 /nfs/dbraw/zinc/33/43/48/351334348.db2.gz XTIUZDWXDAVWFO-LPEHRKFASA-N 0 0 168.236 1.229 50 0 ADAARN O=NN1CC2(CCCCC2)OC1=O 4831058 351334613 /nfs/dbraw/zinc/33/46/13/351334613.db2.gz AWGYCBDBVGCLSH-UHFFFAOYSA-N 0 0 184.195 1.823 50 0 ADAARN O[C@@H]1C=C2CCC[C@H](O)[C@@H]2CC1 4825711 351334668 /nfs/dbraw/zinc/33/46/68/351334668.db2.gz XTIUZDWXDAVWFO-AEJSXWLSSA-N 0 0 168.236 1.229 50 0 ADAARN OCC[C@@H]1COc2ccccc2O1 4963462 351335189 /nfs/dbraw/zinc/33/51/89/351335189.db2.gz VRCHCDXHBXLNKZ-MRVPVSSYSA-N 0 0 180.203 1.209 50 0 in-vitro ADAARN CC(C)C[C@@H](N)C(=O)OC(C)C 4948447 351335280 /nfs/dbraw/zinc/33/52/80/351335280.db2.gz KDESEECZHLTGMH-MRVPVSSYSA-N 0 0 173.256 1.311 50 0 ADAARN Oc1ccc2c(c1)NCCO2 4959769 351335436 /nfs/dbraw/zinc/33/54/36/351335436.db2.gz HWWIVWKTKZAORO-UHFFFAOYSA-N 0 0 151.165 1.197 50 0 in-vitro ADAARN OCc1cc2sccc2[nH]1 4967342 351335827 /nfs/dbraw/zinc/33/58/27/351335827.db2.gz SEHATCDMLOWBIL-UHFFFAOYSA-N 0 0 153.206 1.722 50 0 in-vitro ADAARN CC(C)C[C@H](N)C(=O)OC(C)C 4948444 351335885 /nfs/dbraw/zinc/33/58/85/351335885.db2.gz KDESEECZHLTGMH-QMMMGPOBSA-N 0 0 173.256 1.311 50 0 in-vitro ADAARN OC[C@@H]1CCc2ccccc21 5004574 351336354 /nfs/dbraw/zinc/33/63/54/351336354.db2.gz GJZQCDPVYVQVBP-VIFPVBQESA-N 0 0 148.205 1.709 50 0 in-vitro ADAARN OCc1nc2cc(Cl)ccc2[nH]1 5027641 351336674 /nfs/dbraw/zinc/33/66/74/351336674.db2.gz NIWRFQPRPJVQLO-UHFFFAOYSA-N 0 0 182.610 1.709 50 0 in-vitro ADAARN C[C@@H]1CC[C@H]([NH+]2CCOCC2)C1 4996382 351336905 /nfs/dbraw/zinc/33/69/05/351336905.db2.gz VMTJNPYTOIGCFE-ZJUUUORDSA-N 0 0 169.268 1.507 50 0 ADAARN c1cnc(N2CCCCCC2)cn1 5031630 351336976 /nfs/dbraw/zinc/33/69/76/351336976.db2.gz ALZRYURNSVYEKA-UHFFFAOYSA-N 0 0 177.251 1.857 50 0 ADAARN C[C@@H]1CC[C@@H]([NH+]2CCOCC2)C1 4996385 351336993 /nfs/dbraw/zinc/33/69/93/351336993.db2.gz VMTJNPYTOIGCFE-NXEZZACHSA-N 0 0 169.268 1.507 50 0 ADAARN O[C@H]1CCC2CC[C@H](O)CC2C1 5085438 351337652 /nfs/dbraw/zinc/33/76/52/351337652.db2.gz ALMLVUGGLRJZPE-QLEHZGMVSA-N 0 0 170.252 1.308 50 0 in-vitro ADAARN CCSc1nnc([C@H](C)N)o1 5100836 351337372 /nfs/dbraw/zinc/33/73/72/351337372.db2.gz WMEFLARLDIDZLE-BYPYZUCNSA-N 0 0 173.241 1.201 50 0 ADAARN O[C@@H]1CCNc2ccccc21 5103589 351337564 /nfs/dbraw/zinc/33/75/64/351337564.db2.gz RYPZGQVVZOCWGK-SECBINFHSA-N 0 0 149.193 1.536 50 0 in-vitro ADAARN c1ccc(Nc2c[nH]nn2)cc1 5072484 351337705 /nfs/dbraw/zinc/33/77/05/351337705.db2.gz RTRKPFNNSCTWSJ-UHFFFAOYSA-N 0 0 160.180 1.548 50 0 ADAARN O[C@@H]1CC2CCC1CC2 5046463 351337861 /nfs/dbraw/zinc/33/78/61/351337861.db2.gz BDNQWBJLWGNPAL-KAVNDROISA-N 0 0 126.199 1.557 50 0 in-vitro ADAARN CNC(=S)c1ccccc1 5132977 351338440 /nfs/dbraw/zinc/33/84/40/351338440.db2.gz VXQROEXTWNTASQ-UHFFFAOYSA-N 0 0 151.234 1.582 50 0 in-vitro ADAARN Cc1n[nH]c2c1C(=O)CC(C)(C)C2 5125997 351338447 /nfs/dbraw/zinc/33/84/47/351338447.db2.gz HPTQHXKWSUVNNR-UHFFFAOYSA-N 0 0 178.235 1.873 50 0 in-vitro ADAARN Cc1cc(=O)[nH]c2c(O)cccc12 5116195 351338732 /nfs/dbraw/zinc/33/87/32/351338732.db2.gz IAJITIBCIXRYTE-UHFFFAOYSA-N 0 0 175.187 1.542 50 0 ADAARN Cc1cccc2n[nH]nc12 5116315 351338826 /nfs/dbraw/zinc/33/88/26/351338826.db2.gz CMGDVUCDZOBDNL-UHFFFAOYSA-N 0 0 133.154 1.266 50 0 in-vitro ADAARN Cc1cn2c(C)cccc2n1 5116318 351339076 /nfs/dbraw/zinc/33/90/76/351339076.db2.gz MDYLCICXTKMFEI-UHFFFAOYSA-N 0 0 146.193 1.951 50 0 in-vitro ADAARN Cc1cc(-c2ccccc2N)n[nH]1 5126718 351339099 /nfs/dbraw/zinc/33/90/99/351339099.db2.gz AISXDDNPFKZTJA-UHFFFAOYSA-N 0 0 173.219 1.967 50 0 ADAARN Oc1ccc2c(c1)NCCC2 5162079 351339516 /nfs/dbraw/zinc/33/95/16/351339516.db2.gz HJJRGZMJZDSMDB-UHFFFAOYSA-N 0 0 149.193 1.750 50 0 in-vitro ADAARN OC(c1ccccn1)c1ccccn1 5162951 351339559 /nfs/dbraw/zinc/33/95/59/351339559.db2.gz XMKKDBULSAMYCJ-UHFFFAOYSA-N 0 0 186.214 1.558 50 0 ADAARN C1=CCC2(CC1)OCCO2 5133483 351339602 /nfs/dbraw/zinc/33/96/02/351339602.db2.gz AHIKUUYIVLCZGL-UHFFFAOYSA-N 0 0 140.182 1.470 50 0 in-vitro ADAARN OC12CCC(CC1)CC2 5133489 351339620 /nfs/dbraw/zinc/33/96/20/351339620.db2.gz UOTOQJFVJGLVGK-UHFFFAOYSA-N 0 0 126.199 1.702 50 0 ADAARN O=C1CC[C@H]2CCCN1C2 5134506 351339812 /nfs/dbraw/zinc/33/98/12/351339812.db2.gz LQWWDNCXHUPJLQ-SSDOTTSWSA-N 0 0 139.198 1.019 50 0 ADAARN Oc1ccccc1 5133329 351339856 /nfs/dbraw/zinc/33/98/56/351339856.db2.gz ISWSIDIOOBJBQZ-UHFFFAOYSA-N 0 0 94.113 1.392 50 0 endogenous,fda ADAARN C[C@@H](O)c1ccccc1N 5141755 351339902 /nfs/dbraw/zinc/33/99/02/351339902.db2.gz WBIYLDMSLIXZJK-ZCFIWIBFSA-N 0 0 137.182 1.322 50 0 in-vitro ADAARN OCc1ccc(C(F)(F)F)o1 5177786 351340240 /nfs/dbraw/zinc/34/02/40/351340240.db2.gz AISZOOJCHSJDOU-UHFFFAOYSA-N 0 0 166.098 1.791 50 0 ADAARN O=Cc1cc2nccnc2s1 5177606 351340303 /nfs/dbraw/zinc/34/03/03/351340303.db2.gz PDSFQJXYTQJKFG-UHFFFAOYSA-N 0 0 164.189 1.504 50 0 ADAARN O=Cc1cc(-c2ccco2)on1 5177628 351340376 /nfs/dbraw/zinc/34/03/76/351340376.db2.gz IAHMVRCTECLFMG-UHFFFAOYSA-N 0 0 163.132 1.747 50 0 ADAARN O=NN1CCCCCCC1 5189387 351340432 /nfs/dbraw/zinc/34/04/32/351340432.db2.gz RCFKQVLHWYOSFF-UHFFFAOYSA-N 0 0 142.202 1.934 50 0 in-vitro ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@H]12 5184822 351340540 /nfs/dbraw/zinc/34/05/40/351340540.db2.gz LDUKQFUHJZHLRC-JDDHQFAOSA-N 0 0 150.221 1.579 50 0 in-vitro ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@H]1C=CC[C@H]21 5184836 351340550 /nfs/dbraw/zinc/34/05/50/351340550.db2.gz LDUKQFUHJZHLRC-HOTMZDKISA-N 0 0 150.221 1.579 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C)O1 5225617 351340629 /nfs/dbraw/zinc/34/06/29/351340629.db2.gz OXMIDRBAFOEOQT-PHDIDXHHSA-N 0 0 100.161 1.574 50 0 in-vitro ADAARN c1ccc2c(c1)OCCCO2 5175379 351340879 /nfs/dbraw/zinc/34/08/79/351340879.db2.gz CBXMULHQEVXJDI-UHFFFAOYSA-N 0 0 150.177 1.848 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C(C)(C)O)[C@@H](O)C1 5211474 351340899 /nfs/dbraw/zinc/34/08/99/351340899.db2.gz LMXFTMYMHGYJEI-HLTSFMKQSA-N 0 0 172.268 1.554 50 0 endogenous,in-man ADAARN C[C@@H]1CCCO1 5226869 351341174 /nfs/dbraw/zinc/34/11/74/351341174.db2.gz JWUJQDFVADABEY-RXMQYKEDSA-N 0 0 86.134 1.185 50 0 in-vitro ADAARN O[C@@H]1CC(F)(F)C1(F)F 5240139 351341432 /nfs/dbraw/zinc/34/14/32/351341432.db2.gz FNENUTDUAXPVTF-UWTATZPHSA-N 0 0 144.067 1.022 50 0 in-vitro ADAARN O=c1cc(Cl)nc(Cl)[n-]1 5286127 351341602 /nfs/dbraw/zinc/34/16/02/351341602.db2.gz PVXOAKRQJOOIQX-UHFFFAOYSA-N 0 0 164.979 1.077 50 0 in-vitro ADAARN CCON=C1NC[C@@H](C)S1 5334418 351341713 /nfs/dbraw/zinc/34/17/13/351341713.db2.gz GSKFWXAZXCONKT-RXMQYKEDSA-N 0 0 160.242 1.019 50 0 ADAARN O[C@@H]1CCCOc2ccccc21 5353640 351341733 /nfs/dbraw/zinc/34/17/33/351341733.db2.gz OJZWTYXMABCBFG-SECBINFHSA-N 0 0 164.204 1.893 50 0 in-vitro ADAARN C[C@@H](O)c1ccc2c(c1)OCCO2 5276138 351341766 /nfs/dbraw/zinc/34/17/66/351341766.db2.gz QSYTYSANYGEBEZ-SSDOTTSWSA-N 0 0 180.203 1.511 50 0 in-vitro ADAARN OC[C@@]1(O)CC[C@H]2CCCC[C@@H]2C1 5282872 351341777 /nfs/dbraw/zinc/34/17/77/351341777.db2.gz VTQZYDUQPCYDPN-GMTAPVOTSA-N 0 0 184.279 1.700 50 0 ADAARN C[C@@H]1SCCC1=O 5227203 351341798 /nfs/dbraw/zinc/34/17/98/351341798.db2.gz YMZZPMVKABUEBL-BYPYZUCNSA-N 0 0 116.185 1.081 50 0 endogenous,in-man ADAARN CC(C)C(=O)NC1CCCC1 5284462 351341869 /nfs/dbraw/zinc/34/18/69/351341869.db2.gz JOOXCEMFUJGLNJ-UHFFFAOYSA-N 0 0 155.241 1.701 50 0 in-vitro ADAARN OC[C@]1(O)CC[C@H]2CCCC[C@H]2C1 5282888 351341889 /nfs/dbraw/zinc/34/18/89/351341889.db2.gz VTQZYDUQPCYDPN-VWYCJHECSA-N 0 0 184.279 1.700 50 0 ADAARN Cc1c2ccccc2cc(=O)n1N 5378536 351342288 /nfs/dbraw/zinc/34/22/88/351342288.db2.gz MNHRYJXOQUNQIN-UHFFFAOYSA-N 0 0 174.203 1.024 50 0 ADAARN O=c1cc[nH]c2ccc(O)cc12 12496248 351366149 /nfs/dbraw/zinc/36/61/49/351366149.db2.gz XFALURCRIGINGT-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 endogenous,in-man ADAARN CC(C)C(=O)Nc1nccs1 5380316 351342823 /nfs/dbraw/zinc/34/28/23/351342823.db2.gz GITHJELHBRVEGE-UHFFFAOYSA-N 0 0 170.237 1.738 50 0 ADAARN Cc1cc(=O)oc2cc(O)c(N)cc12 5394185 351343564 /nfs/dbraw/zinc/34/35/64/351343564.db2.gz WDLJTLKIEHIDHO-UHFFFAOYSA-N 0 0 191.186 1.389 50 0 ADAARN CC(C)CC(=O)NC[C@@H]1CCCO1 5384137 351343613 /nfs/dbraw/zinc/34/36/13/351343613.db2.gz HTBJNCMWSMFQPN-VIFPVBQESA-N 0 0 185.267 1.328 50 0 ADAARN CC(C)NC(=O)c1cccc(F)c1 5384428 351343617 /nfs/dbraw/zinc/34/36/17/351343617.db2.gz ZNFBPSJICUZBIX-UHFFFAOYSA-N 0 0 181.210 1.964 50 0 in-vitro ADAARN CCCCn1cnc2c(=O)[nH]ccc21 5385616 351343688 /nfs/dbraw/zinc/34/36/88/351343688.db2.gz INPJFRYELBEBBW-UHFFFAOYSA-N 0 0 191.234 1.525 50 0 ADAARN O=NN1CCC[C@H]1c1cccnc1 5420992 351343712 /nfs/dbraw/zinc/34/37/12/351343712.db2.gz XKABJYQDMJTNGQ-VIFPVBQESA-N 0 0 177.207 1.900 50 0 biogenic,in-man ADAARN CCC(=O)Nc1ccc(C)cn1 5393145 351343730 /nfs/dbraw/zinc/34/37/30/351343730.db2.gz KSYMTPGPTYYEHB-UHFFFAOYSA-N 0 0 164.208 1.739 50 0 ADAARN C[C@H]1CN(C)c2ccccc2NC1=O 5394079 351343803 /nfs/dbraw/zinc/34/38/03/351343803.db2.gz ZPZUYPYVUSRUHQ-QMMMGPOBSA-N 0 0 190.246 1.711 50 0 ADAARN O=NN1CCC[C@@H]1c1cccnc1 5420993 351343866 /nfs/dbraw/zinc/34/38/66/351343866.db2.gz XKABJYQDMJTNGQ-SECBINFHSA-N 0 0 177.207 1.900 50 0 biogenic,in-man ADAARN O=Cc1cnc2ccccc2c1O 5479737 351344382 /nfs/dbraw/zinc/34/43/82/351344382.db2.gz CTRCOIVJCBPCPX-UHFFFAOYSA-N 0 0 173.171 1.341 50 0 in-vitro ADAARN S=C1CCCCN1 5460803 351344412 /nfs/dbraw/zinc/34/44/12/351344412.db2.gz GCVHYGRJLCAOGI-UHFFFAOYSA-N 0 0 115.201 1.087 50 0 in-vitro ADAARN CC(C)C1=NCCS1 5452729 351344573 /nfs/dbraw/zinc/34/45/73/351344573.db2.gz HTSOMKXWOBFXMF-UHFFFAOYSA-N 0 0 129.228 1.788 50 0 ADAARN S=C1NC(=S)C2(CCCC2)N1 5480332 351344643 /nfs/dbraw/zinc/34/46/43/351344643.db2.gz IGGPSHNTLBQTIY-UHFFFAOYSA-N 0 0 186.305 1.104 50 0 ADAARN CC[C@@H](C)C(=O)NCc1ccncc1 5569043 351345090 /nfs/dbraw/zinc/34/50/90/351345090.db2.gz GJDVUKJFQGSAHV-SECBINFHSA-N 0 0 192.262 1.744 50 0 ADAARN C[C@@H]1CCCCN1C(=O)[C@H]1CCCO1 5527995 351345236 /nfs/dbraw/zinc/34/52/36/351345236.db2.gz QHJZZCOBKALCFD-NXEZZACHSA-N 0 0 197.278 1.566 50 0 ADAARN O=Cc1ccc(Sc2nc[nH]n2)o1 5522349 351345257 /nfs/dbraw/zinc/34/52/57/351345257.db2.gz MJDCESOFVFBUOJ-UHFFFAOYSA-N 0 0 195.203 1.361 50 0 ADAARN c1ccc2c(c1)nnn2Cn1cccc1 5520949 351345299 /nfs/dbraw/zinc/34/52/99/351345299.db2.gz PSSVYPCDGXKGRM-UHFFFAOYSA-N 0 0 198.229 1.739 50 0 ADAARN C[C@@H]1CN(C(=O)C2CCC2)C[C@@H](C)O1 5517446 351345675 /nfs/dbraw/zinc/34/56/75/351345675.db2.gz HKODAXLTZSRZPW-RKDXNWHRSA-N 0 0 197.278 1.422 50 0 ADAARN O=c1cc[nH]n1-c1ccccc1 5519478 351345455 /nfs/dbraw/zinc/34/54/55/351345455.db2.gz ILPGQKHPPSSCBS-UHFFFAOYSA-N 0 0 160.176 1.166 50 0 ADAARN c1cc(-c2ncco2)ccn1 5522009 351345477 /nfs/dbraw/zinc/34/54/77/351345477.db2.gz GXLZMUSLZZNHNL-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN S=c1cncc[nH]1 5521958 351345501 /nfs/dbraw/zinc/34/55/01/351345501.db2.gz HKAVADYDPYUPRD-UHFFFAOYSA-N 0 0 112.157 1.139 50 0 in-vitro ADAARN [O-]c1ccccc1C1=[NH+]CCCN1 5583924 351345524 /nfs/dbraw/zinc/34/55/24/351345524.db2.gz ASEAXFLYJBVEGB-UHFFFAOYSA-N 0 0 176.219 1.132 50 0 ADAARN S=C1NCc2ccccc2N1 5593870 351345670 /nfs/dbraw/zinc/34/56/70/351345670.db2.gz VGNAMTKXQSLQJZ-UHFFFAOYSA-N 0 0 164.233 1.487 50 0 ADAARN CC[C@@H](C)C(=O)NC[C@@H]1CCCO1 5655213 351346216 /nfs/dbraw/zinc/34/62/16/351346216.db2.gz DFTUMVOWDRKFJZ-BDAKNGLRSA-N 0 0 185.267 1.328 50 0 ADAARN CC(C)C(=O)Nc1ccon1 5726892 351346559 /nfs/dbraw/zinc/34/65/59/351346559.db2.gz SVKSOBJFNOGURW-UHFFFAOYSA-N 0 0 154.169 1.269 50 0 ADAARN O=c1cnc(-c2ccccc2)c[nH]1 5615114 351346606 /nfs/dbraw/zinc/34/66/06/351346606.db2.gz BMGVFXUMEAYBAO-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN c1ccc2c(c1)[nH]c1ncnn12 5687498 351346090 /nfs/dbraw/zinc/34/60/90/351346090.db2.gz UHMYOSZMUIJCFW-UHFFFAOYSA-N 0 0 158.164 1.211 50 0 in-vitro ADAARN CCOc1ccc2c(c1)CC[NH2+]C2 5650969 351346260 /nfs/dbraw/zinc/34/62/60/351346260.db2.gz WRHBHXZLVGXOTR-UHFFFAOYSA-N 0 0 177.247 1.731 50 0 in-vitro ADAARN c1ccc(-n2nccn2)cc1 5604642 351346324 /nfs/dbraw/zinc/34/63/24/351346324.db2.gz JYBWAYHAOLQZJX-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 ADAARN C[C@@H](Oc1ccccc1)C(=O)N(C)C 5674022 351346342 /nfs/dbraw/zinc/34/63/42/351346342.db2.gz CLUSSYOEWYUPKZ-SECBINFHSA-N 0 0 193.246 1.542 50 0 ADAARN C[C@@H]1CCCCC(=O)N1 5664763 351346410 /nfs/dbraw/zinc/34/64/10/351346410.db2.gz JAWSTIJAWZBKOU-ZCFIWIBFSA-N 0 0 127.187 1.065 50 0 in-vitro ADAARN CC(C)CC(=O)N1C[C@@H](C)O[C@H](C)C1 5673180 351346445 /nfs/dbraw/zinc/34/64/45/351346445.db2.gz DAAZIDFNNXBAGV-NXEZZACHSA-N 0 0 199.294 1.668 50 0 ADAARN c1ccc(CSc2nc[nH]n2)nc1 5687957 351346594 /nfs/dbraw/zinc/34/65/94/351346594.db2.gz PEWZGGDSCHGSLF-UHFFFAOYSA-N 0 0 192.247 1.492 50 0 ADAARN CC[C@@H](C)Nc1ccc2nncn2n1 5719002 351346656 /nfs/dbraw/zinc/34/66/56/351346656.db2.gz UWSHETPPYOOHEI-SSDOTTSWSA-N 0 0 191.238 1.335 50 0 ADAARN CC[C@@H](C(=O)NC)c1ccccc1 5666245 351346672 /nfs/dbraw/zinc/34/66/72/351346672.db2.gz LCSRDUUGQDXQMD-SNVBAGLBSA-N 0 0 177.247 1.926 50 0 ADAARN CCOc1ccc(NC(N)=S)cc1 5650948 351346683 /nfs/dbraw/zinc/34/66/83/351346683.db2.gz QGLYTNIXHPCRCF-UHFFFAOYSA-N 0 0 196.275 1.741 50 0 in-vitro ADAARN CCOc1cncc(C)n1 5863713 351347342 /nfs/dbraw/zinc/34/73/42/351347342.db2.gz XBLZVFYOCZVABA-UHFFFAOYSA-N 0 0 138.170 1.184 50 0 endogenous,in-man ADAARN CC(C)CNC(=O)C(C)(C)C 5907792 351347293 /nfs/dbraw/zinc/34/72/93/351347293.db2.gz RNMWYCQHYZNXRL-UHFFFAOYSA-N 0 0 157.257 1.805 50 0 ADAARN OCc1n[nH]c2ccccc12 5889271 351347435 /nfs/dbraw/zinc/34/74/35/351347435.db2.gz NFAIOOKNXAXEBY-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN CCOCc1ccc(O)cc1 5859351 351347486 /nfs/dbraw/zinc/34/74/86/351347486.db2.gz UWQZVUQKBWZNLN-UHFFFAOYSA-N 0 0 152.193 1.929 50 0 endogenous,in-man ADAARN CC(C)CNC(=O)C1CCCC1 5907799 351347493 /nfs/dbraw/zinc/34/74/93/351347493.db2.gz CYCOXEDSESITPY-UHFFFAOYSA-N 0 0 169.268 1.949 50 0 ADAARN Oc1ccc2cnccc2c1 5843660 351347610 /nfs/dbraw/zinc/34/76/10/351347610.db2.gz GPVPDRHTRGTSIH-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN CCOc1ccccc1NC(N)=S 5863669 351347721 /nfs/dbraw/zinc/34/77/21/351347721.db2.gz VUWYZMBGSSVKLN-UHFFFAOYSA-N 0 0 196.275 1.741 50 0 in-vitro ADAARN CCOc1ccc2c(c1)C(=O)C(=O)N2 5874436 351347756 /nfs/dbraw/zinc/34/77/56/351347756.db2.gz VPBTXKVUDRKXBP-UHFFFAOYSA-N 0 0 191.186 1.220 50 0 in-vitro ADAARN CCOc1ccccc1NC(N)=O 5863695 351347858 /nfs/dbraw/zinc/34/78/58/351347858.db2.gz XSEYRQNLQSOUKK-UHFFFAOYSA-N 0 0 180.207 1.576 50 0 in-vitro ADAARN S=C1N=NC(C2CC2)O1 5936189 351348363 /nfs/dbraw/zinc/34/83/63/351348363.db2.gz MOBWRVHKGDLTHD-UHFFFAOYSA-N 0 0 142.183 1.236 50 0 in-vitro ADAARN CCS(=O)(=O)NCc1ccccc1 6048763 351348693 /nfs/dbraw/zinc/34/86/93/351348693.db2.gz YMLWTHRDZQKNGK-UHFFFAOYSA-N 0 0 199.275 1.126 50 0 ADAARN CCS(=O)(=O)NC1CCCCC1 6048736 351349305 /nfs/dbraw/zinc/34/93/05/351349305.db2.gz ZDIQTVVPGNYZFI-UHFFFAOYSA-N 0 0 191.296 1.258 50 0 ADAARN O=c1cc2[nH]ccnc-2cc1F 6062878 351349460 /nfs/dbraw/zinc/34/94/60/351349460.db2.gz DUPMUKHESPJWNS-UHFFFAOYSA-N 0 0 164.139 1.475 50 0 ADAARN CC[C@@H](C)NC(=O)c1cnccn1 6116759 351349911 /nfs/dbraw/zinc/34/99/11/351349911.db2.gz KPPBADGTQOMBEG-SSDOTTSWSA-N 0 0 179.223 1.005 50 0 ADAARN Oc1ccc2c[nH]nc2c1 6093719 351350053 /nfs/dbraw/zinc/35/00/53/351350053.db2.gz NUYZVDBIVNOTSC-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN O=c1ccc2c(O)cc(O)cc2o1 6093474 351350330 /nfs/dbraw/zinc/35/03/30/351350330.db2.gz KIQQFVJHWNCGAU-UHFFFAOYSA-N 0 0 178.143 1.204 50 0 biogenic,in-vitro ADAARN OCc1cccc(Cl)n1 6093449 351350356 /nfs/dbraw/zinc/35/03/56/351350356.db2.gz YKZFSISAODWSQG-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN CC[C@@H](C)NC(=O)[C@@H]1CCCO1 6116355 351350364 /nfs/dbraw/zinc/35/03/64/351350364.db2.gz TYULPPLRZAXCHR-SFYZADRCSA-N 0 0 171.240 1.080 50 0 ADAARN c1cc2cnccc2cn1 6119163 351350389 /nfs/dbraw/zinc/35/03/89/351350389.db2.gz SSNMISUJOQAFRR-UHFFFAOYSA-N 0 0 130.150 1.630 50 0 in-vitro ADAARN CC[C@@H](C)NC(=O)[C@H]1CCCO1 6116411 351350426 /nfs/dbraw/zinc/35/04/26/351350426.db2.gz TYULPPLRZAXCHR-HTQZYQBOSA-N 0 0 171.240 1.080 50 0 ADAARN Oc1cccc(-c2nnco2)c1 6471675 351350833 /nfs/dbraw/zinc/35/08/33/351350833.db2.gz CSMNFUDFDBVTHP-UHFFFAOYSA-N 0 0 162.148 1.442 50 0 in-vitro ADAARN OCCOCc1cccc(Cl)c1 6220619 351350935 /nfs/dbraw/zinc/35/09/35/351350935.db2.gz NNAYEKVPAWDFCP-UHFFFAOYSA-N 0 0 186.638 1.849 50 0 ADAARN C[C@@H](OCc1ccccc1)C(N)=O 6442542 351350966 /nfs/dbraw/zinc/35/09/66/351350966.db2.gz JAUODNRCYPIJOM-MRVPVSSYSA-N 0 0 179.219 1.077 50 0 in-vitro ADAARN OC/C=C/COCc1ccccc1 6344280 351351138 /nfs/dbraw/zinc/35/11/38/351351138.db2.gz CGLJRLXTVXHOLX-SNAWJCMRSA-N 0 0 178.231 1.752 50 0 ADAARN O=c1[nH]c(Cl)nc2ccccc12 6448940 351351212 /nfs/dbraw/zinc/35/12/12/351351212.db2.gz CNGRGEDXKHIFIL-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN CC[C@@H](C)n1nc(C)cc1N 6393442 351351239 /nfs/dbraw/zinc/35/12/39/351351239.db2.gz HTSBOHCPDGPFAJ-SSDOTTSWSA-N 0 0 153.229 1.745 50 0 in-vitro ADAARN c1ccc2c(c1)Cc1c[nH]nc1-2 6424096 351351304 /nfs/dbraw/zinc/35/13/04/351351304.db2.gz DGYDIEIMGSEYDK-UHFFFAOYSA-N 0 0 156.188 1.981 50 0 ADAARN C[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 6250010 351351362 /nfs/dbraw/zinc/35/13/62/351351362.db2.gz AOXMAQDNZPAJOI-NXEZZACHSA-N 0 0 197.278 1.424 50 0 ADAARN O=c1cccc2occc(O)c1-2 6524917 351352010 /nfs/dbraw/zinc/35/20/10/351352010.db2.gz CJMXMDVAKVSKFI-UHFFFAOYSA-N 0 0 162.144 1.499 50 0 in-vitro ADAARN OCc1cnc2[nH]ccc2c1 6643336 351352070 /nfs/dbraw/zinc/35/20/70/351352070.db2.gz HECHZAPQJASYJL-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN S=c1cccn[nH]1 6512974 351352315 /nfs/dbraw/zinc/35/23/15/351352315.db2.gz YQQSRZSUGBETRS-UHFFFAOYSA-N 0 0 112.157 1.139 50 0 in-vitro ADAARN OC[C@@H]1OCCc2ccccc21 6658075 351352372 /nfs/dbraw/zinc/35/23/72/351352372.db2.gz ZJTGUAIAPXPCQE-JTQLQIEISA-N 0 0 164.204 1.293 50 0 in-vitro ADAARN O=c1ccc2ncc[nH]c-2c1 6513213 351352432 /nfs/dbraw/zinc/35/24/32/351352432.db2.gz RQPVXTQTNVVKEJ-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 in-vitro ADAARN CC(C)CNC1N=NC(=S)S1 6604242 351352527 /nfs/dbraw/zinc/35/25/27/351352527.db2.gz PNMTZZAQALWEPL-UHFFFAOYSA-N 0 0 189.309 1.895 50 0 in-vitro ADAARN O=Cc1c[nH]c2ncccc12 6513204 351352651 /nfs/dbraw/zinc/35/26/51/351352651.db2.gz KAIWRKYDYWYFIT-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 biogenic,in-vitro ADAARN O=Cc1cnc2[nH]ccc2c1 6643325 351352794 /nfs/dbraw/zinc/35/27/94/351352794.db2.gz HDANOCTXZFZIHB-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN O=C1Nc2ccccc2C2=NCCN12 6576379 351352663 /nfs/dbraw/zinc/35/26/63/351352663.db2.gz DHPVDUHIDQLHST-UHFFFAOYSA-N 0 0 187.202 1.308 50 0 ADAARN OC[C@H]1OCCc2ccccc21 6658074 351352752 /nfs/dbraw/zinc/35/27/52/351352752.db2.gz ZJTGUAIAPXPCQE-SNVBAGLBSA-N 0 0 164.204 1.293 50 0 in-vitro ADAARN O[C@H]1CCCOc2ccccc21 6576175 351352832 /nfs/dbraw/zinc/35/28/32/351352832.db2.gz OJZWTYXMABCBFG-VIFPVBQESA-N 0 0 164.204 1.893 50 0 in-vitro ADAARN O=Cc1cc2c(cc1F)OCO2 6524188 351352916 /nfs/dbraw/zinc/35/29/16/351352916.db2.gz LOIJRUNLOIAQDI-UHFFFAOYSA-N 0 0 168.123 1.367 50 0 ADAARN CC(C)C[C@H]1COC(=O)N1 6731728 351353532 /nfs/dbraw/zinc/35/35/32/351353532.db2.gz QQOAHLJDKWZJPD-LURJTMIESA-N 0 0 143.186 1.141 50 0 ADAARN O=Cc1ccc(-c2cc[nH]n2)o1 6666971 351353658 /nfs/dbraw/zinc/35/36/58/351353658.db2.gz VPLDPCCHOYJXRT-UHFFFAOYSA-N 0 0 162.148 1.482 50 0 ADAARN O=c1ccc(-c2ccco2)n[nH]1 6664908 351353682 /nfs/dbraw/zinc/35/36/82/351353682.db2.gz WUTQMDHLNJSJPZ-UHFFFAOYSA-N 0 0 162.148 1.030 50 0 in-vitro ADAARN c1ccc2c(c1)CCO2 6661321 351353720 /nfs/dbraw/zinc/35/37/20/351353720.db2.gz HBEDSQVIWPRPAY-UHFFFAOYSA-N 0 0 120.151 1.622 50 0 endogenous,in-man ADAARN c1coc(-c2cn3cccnc3n2)c1 6740884 351353856 /nfs/dbraw/zinc/35/38/56/351353856.db2.gz UTGQWAUXKUEEJZ-UHFFFAOYSA-N 0 0 185.186 1.989 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)CCCO2 6681892 351353969 /nfs/dbraw/zinc/35/39/69/351353969.db2.gz YIHDTNNFJDJYRG-UHFFFAOYSA-N 0 0 162.188 1.824 50 0 in-vitro ADAARN O=Cc1ccc(-c2cc[nH]n2)s1 6666972 351354054 /nfs/dbraw/zinc/35/40/54/351354054.db2.gz MUTMFFPAHUERBK-UHFFFAOYSA-N 0 0 178.216 1.951 50 0 ADAARN CCOc1cc(=O)[nH]c2ccccc12 6666007 351354267 /nfs/dbraw/zinc/35/42/67/351354267.db2.gz CIDPWJYSHRMEOK-UHFFFAOYSA-N 0 0 189.214 1.927 50 0 ADAARN CCNC(=O)c1c(F)cccc1F 6843258 351354283 /nfs/dbraw/zinc/35/42/83/351354283.db2.gz UQFMJCCMJOKHMH-UHFFFAOYSA-N 0 0 185.173 1.715 50 0 ADAARN CC(C)CCn1nccc1N 8324313 351355005 /nfs/dbraw/zinc/35/50/05/351355005.db2.gz RMKPIZYSPYTOQW-UHFFFAOYSA-N 0 0 153.229 1.511 50 0 in-vitro ADAARN S=c1[nH]c2cncnc2[nH]1 8100893 351355039 /nfs/dbraw/zinc/35/50/39/351355039.db2.gz VABISHCLVYMGAU-UHFFFAOYSA-N 0 0 152.182 1.015 50 0 in-vitro ADAARN CCOc1cccc(C)n1 6870599 351355090 /nfs/dbraw/zinc/35/50/90/351355090.db2.gz JIKCUGHIEOGWTB-UHFFFAOYSA-N 0 0 137.182 1.789 50 0 in-vitro ADAARN Oc1ccc2c(c1)OCCO2 7986293 351355175 /nfs/dbraw/zinc/35/51/75/351355175.db2.gz DBPZCGJRCAALLW-UHFFFAOYSA-N 0 0 152.149 1.163 50 0 in-vitro ADAARN CC(C)COc1ccccc1C(N)=O 8101914 351355334 /nfs/dbraw/zinc/35/53/34/351355334.db2.gz FVPWCKBAQIZSFS-UHFFFAOYSA-N 0 0 193.246 1.820 50 0 ADAARN c1[nH]nc2c1CCCC2 8078164 351355416 /nfs/dbraw/zinc/35/54/16/351355416.db2.gz GDSQTWDUCDSZEY-UHFFFAOYSA-N 0 0 122.171 1.289 50 0 in-vitro ADAARN OCCCc1ccccn1 8294977 351355454 /nfs/dbraw/zinc/35/54/54/351355454.db2.gz FVZXYJDGVYLMDB-UHFFFAOYSA-N 0 0 137.182 1.007 50 0 ADAARN C[C@@]([NH3+])(Cc1ccccc1)C(=O)[O-] 8076086 351355495 /nfs/dbraw/zinc/35/54/95/351355495.db2.gz HYOWVAAEQCNGLE-SNVBAGLBSA-N 0 0 179.219 1.031 50 0 in-man ADAARN OCCCc1ccncc1 8294976 351355506 /nfs/dbraw/zinc/35/55/06/351355506.db2.gz PZVZGDBCMQBRMA-UHFFFAOYSA-N 0 0 137.182 1.007 50 0 ADAARN CCSc1nc(C)cc(=O)[nH]1 8580587 351355943 /nfs/dbraw/zinc/35/59/43/351355943.db2.gz GWLLWUMNUBVQDE-UHFFFAOYSA-N 0 0 170.237 1.190 50 0 in-vitro ADAARN O=c1nc[nH]c2sc3c(c12)CCC3 8652778 351356042 /nfs/dbraw/zinc/35/60/42/351356042.db2.gz MZAZSAHKQBGEMA-UHFFFAOYSA-N 0 0 192.243 1.473 50 0 in-vitro ADAARN O=c1cc2ccccc2c(O)[nH]1 8622649 351356179 /nfs/dbraw/zinc/35/61/79/351356179.db2.gz QFNFXYPFSYJCDF-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN O=c1cc[nH]c2ccccc12 8579890 351356197 /nfs/dbraw/zinc/35/61/97/351356197.db2.gz PMZDQRJGMBOQBF-UHFFFAOYSA-N 0 0 145.161 1.528 50 0 in-vitro ADAARN O[C@H]1C=CCCC1 8615913 351356286 /nfs/dbraw/zinc/35/62/86/351356286.db2.gz PQANGXXSEABURG-LURJTMIESA-N 0 0 98.145 1.087 50 0 in-vitro ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 8613490 351356307 /nfs/dbraw/zinc/35/63/07/351356307.db2.gz FKZJBAXKHJIQDU-HOTMZDKISA-N 0 0 152.237 1.803 50 0 ADAARN S=C1N=NC(NC2CC2)S1 8554300 351356358 /nfs/dbraw/zinc/35/63/58/351356358.db2.gz RBPGSAZBLLEDHB-UHFFFAOYSA-N 0 0 173.266 1.401 50 0 in-vitro ADAARN CCOc1ccnc(Cl)n1 8325699 351356365 /nfs/dbraw/zinc/35/63/65/351356365.db2.gz PXTBPZQWBZWDFS-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 in-vitro ADAARN O=c1[nH]cnc2c1oc1ccccc12 8578948 351356377 /nfs/dbraw/zinc/35/63/77/351356377.db2.gz PCCWPSFTRGJXEF-UHFFFAOYSA-N 0 0 186.170 1.669 50 0 in-vitro ADAARN S=c1[nH]ccn1-c1cccnc1 8643210 351356395 /nfs/dbraw/zinc/35/63/95/351356395.db2.gz GUFDFGXJICAQJM-UHFFFAOYSA-N 0 0 177.232 1.930 50 0 ADAARN O=c1[nH]ccc2c(O)cccc12 8616043 351356400 /nfs/dbraw/zinc/35/64/00/351356400.db2.gz LFUJIPVWTMGYDG-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 in-vitro ADAARN O=c1[nH]cnc2cc(Cl)ccc12 8578823 351356423 /nfs/dbraw/zinc/35/64/23/351356423.db2.gz PMLONMIODRHERC-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=c1ccc2ccccc2[nH]1 8579298 351356484 /nfs/dbraw/zinc/35/64/84/351356484.db2.gz LISFMEBWQUVKPJ-UHFFFAOYSA-N 0 0 145.161 1.528 50 0 biogenic,in-vivo ADAARN OCCC(F)=C(F)F 8698326 351357048 /nfs/dbraw/zinc/35/70/48/351357048.db2.gz PCYKQGRAPGQQCB-UHFFFAOYSA-N 0 0 126.077 1.446 50 0 in-vitro ADAARN O=Cc1c[nH]nc1-c1cccs1 8701127 351357058 /nfs/dbraw/zinc/35/70/58/351357058.db2.gz DDQIKYLVCQKLHT-UHFFFAOYSA-N 0 0 178.216 1.951 50 0 in-vitro ADAARN O=c1[nH]cccc1C(F)(F)F 8698400 351357079 /nfs/dbraw/zinc/35/70/79/351357079.db2.gz JHDCDEHVUADNKQ-UHFFFAOYSA-N 0 0 163.098 1.394 50 0 ADAARN OCc1ccc(Cl)s1 8727655 351357089 /nfs/dbraw/zinc/35/70/89/351357089.db2.gz WMKPGPCVKFXIHD-UHFFFAOYSA-N 0 0 148.614 1.894 50 0 in-vitro ADAARN CCOc1ccc2[nH]ccc(=O)c2c1 8700777 351357122 /nfs/dbraw/zinc/35/71/22/351357122.db2.gz SIECPAIJDHEXAF-UHFFFAOYSA-N 0 0 189.214 1.927 50 0 in-vitro ADAARN O=Cc1cnccc1F 8698211 351357331 /nfs/dbraw/zinc/35/73/31/351357331.db2.gz GYLWJSOFHBYFMQ-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 ADAARN O=c1[nH]cccc1Br 8698110 351357211 /nfs/dbraw/zinc/35/72/11/351357211.db2.gz YDUGVOUXNSWQSW-UHFFFAOYSA-N 0 0 173.997 1.137 50 0 in-vitro ADAARN O=c1cc[nH]cc1Br 8698540 351357220 /nfs/dbraw/zinc/35/72/20/351357220.db2.gz JWHZKNRXTDYNJO-UHFFFAOYSA-N 0 0 173.997 1.137 50 0 in-vitro ADAARN CCOc1cccc2c(=O)cc[nH]c12 8700756 351357245 /nfs/dbraw/zinc/35/72/45/351357245.db2.gz LXIZYLPKXUTCRW-UHFFFAOYSA-N 0 0 189.214 1.927 50 0 ADAARN O=c1[nH]cc(Cl)cc1Cl 8672844 351357288 /nfs/dbraw/zinc/35/72/88/351357288.db2.gz ZICOPWJJZSJEDL-UHFFFAOYSA-N 0 0 163.991 1.682 50 0 in-vitro ADAARN OCc1ccc(N2CCCC2)c(F)c1 8701613 351357315 /nfs/dbraw/zinc/35/73/15/351357315.db2.gz RUWPINRNTOEKRA-UHFFFAOYSA-N 0 0 195.237 1.918 50 0 ADAARN OCc1cc(Cl)cnc1Cl 8698156 351357339 /nfs/dbraw/zinc/35/73/39/351357339.db2.gz OMVBAPGBNPDUNI-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN O=Cc1ccc(Cl)cn1 8698212 351357345 /nfs/dbraw/zinc/35/73/45/351357345.db2.gz YYLBDBOSXXSZQQ-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CCC[C@H]1C(=O)[O-] 8699063 351357360 /nfs/dbraw/zinc/35/73/60/351357360.db2.gz FVHTZNQHKOBGHA-QMMMGPOBSA-N 0 0 171.240 1.191 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CCCC[C@H]1C(=O)[O-] 8699109 351357372 /nfs/dbraw/zinc/35/73/72/351357372.db2.gz WRYBPJOTTKPNGQ-VIFPVBQESA-N 0 0 185.267 1.582 50 0 ADAARN CC(C)C(=O)Nc1ccccc1N 8703387 351357389 /nfs/dbraw/zinc/35/73/89/351357389.db2.gz HUOFXLAKEWCXII-UHFFFAOYSA-N 0 0 178.235 1.863 50 0 in-vitro ADAARN O=Cc1csc(Br)n1 8698446 351357393 /nfs/dbraw/zinc/35/73/93/351357393.db2.gz MNQVIZWWCRPZOK-UHFFFAOYSA-N 0 0 192.037 1.718 50 0 in-vitro ADAARN OC/C(F)=C/C(F)(F)F 8698332 351357447 /nfs/dbraw/zinc/35/74/47/351357447.db2.gz GYJBBVSZSOKWLC-IWQZZHSRSA-N 0 0 144.067 1.394 50 0 in-vitro ADAARN O=Cc1ccc2n[nH]cc2c1 8700340 351357453 /nfs/dbraw/zinc/35/74/53/351357453.db2.gz YJKMYHNMBGQQQZ-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN CC(C)C[NH+]1CCC(C(=O)[O-])CC1 8727475 351357459 /nfs/dbraw/zinc/35/74/59/351357459.db2.gz YMUSMYLWAKSOCO-UHFFFAOYSA-N 0 0 185.267 1.439 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] 8699108 351357512 /nfs/dbraw/zinc/35/75/12/351357512.db2.gz WRYBPJOTTKPNGQ-SECBINFHSA-N 0 0 185.267 1.582 50 0 ADAARN O=Cc1ccc(F)cn1 8698202 351357516 /nfs/dbraw/zinc/35/75/16/351357516.db2.gz IACCXWQKIQUVFQ-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 in-vitro ADAARN C[C@@H]1COc2ccccc2C1=O 8689783 351357518 /nfs/dbraw/zinc/35/75/18/351357518.db2.gz PYKLMHVJWGDWOH-SSDOTTSWSA-N 0 0 162.188 1.898 50 0 ADAARN O=c1[nH]cccc1Cl 8698090 351357523 /nfs/dbraw/zinc/35/75/23/351357523.db2.gz XTYNIPUFKBBALX-UHFFFAOYSA-N 0 0 129.546 1.028 50 0 in-vitro ADAARN O=Cc1ccnc(F)c1 8698252 351357533 /nfs/dbraw/zinc/35/75/33/351357533.db2.gz WOLIMEQXFWSBTE-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 in-vitro ADAARN OCc1cccn1-c1ccccc1 8701621 351357538 /nfs/dbraw/zinc/35/75/38/351357538.db2.gz IPRYIUKPOMNPED-UHFFFAOYSA-N 0 0 173.215 1.970 50 0 ADAARN c1coc(-c2nn3cnnc3s2)c1 8706353 351357540 /nfs/dbraw/zinc/35/75/40/351357540.db2.gz CHPSLBLSLIVYTB-UHFFFAOYSA-N 0 0 192.203 1.446 50 0 ADAARN O=c1[nH]cc(Br)cc1F 8698166 351357558 /nfs/dbraw/zinc/35/75/58/351357558.db2.gz YBDFQCKEVWUHAP-UHFFFAOYSA-N 0 0 191.987 1.277 50 0 in-vitro ADAARN O=c1ccc(C(F)(F)F)c[nH]1 8698270 351357563 /nfs/dbraw/zinc/35/75/63/351357563.db2.gz BYRJSCNPUHYZQE-UHFFFAOYSA-N 0 0 163.098 1.394 50 0 in-vitro ADAARN O=c1[nH]cc(F)cc1Br 8698129 351357568 /nfs/dbraw/zinc/35/75/68/351357568.db2.gz UPHUCWCSEZGVJO-UHFFFAOYSA-N 0 0 191.987 1.277 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CCC[C@@H]1C(=O)[O-] 8699062 351357574 /nfs/dbraw/zinc/35/75/74/351357574.db2.gz FVHTZNQHKOBGHA-MRVPVSSYSA-N 0 0 171.240 1.191 50 0 ADAARN C[C@@H](O)c1ncccc1F 8698194 351357579 /nfs/dbraw/zinc/35/75/79/351357579.db2.gz VWXJHLSFAQVXJE-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN C[C@@]([NH3+])(Cc1ccc(F)cc1)C(=O)[O-] 8700681 351357581 /nfs/dbraw/zinc/35/75/81/351357581.db2.gz BBRMBENCQBOTHY-SNVBAGLBSA-N 0 0 197.209 1.170 50 0 in-vitro ADAARN O=Cc1cccn1C[C@@H]1CCCO1 8730279 351358225 /nfs/dbraw/zinc/35/82/25/351358225.db2.gz SXUBDVNYZHNQCW-JTQLQIEISA-N 0 0 179.219 1.480 50 0 biogenic,in-vitro ADAARN Cc1ccc(C)c(NCC(N)=O)c1 9216687 351358037 /nfs/dbraw/zinc/35/80/37/351358037.db2.gz KVZLLLYVQYLENE-UHFFFAOYSA-N 0 0 178.235 1.201 50 0 ADAARN O=Cc1cn(CCO)c2ccccc12 9239683 351358052 /nfs/dbraw/zinc/35/80/52/351358052.db2.gz LYRDUFLGAALSOJ-UHFFFAOYSA-N 0 0 189.214 1.446 50 0 ADAARN COc1ccccc1C(=S)N(C)C 9188231 351358081 /nfs/dbraw/zinc/35/80/81/351358081.db2.gz SSKGSACPGAMXTI-UHFFFAOYSA-N 0 0 195.287 1.932 50 0 ADAARN c1cc(-c2cc[nH]n2)ccn1 9238267 351358341 /nfs/dbraw/zinc/35/83/41/351358341.db2.gz FEBRHATXLQPYLJ-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2o1 8801890 351358387 /nfs/dbraw/zinc/35/83/87/351358387.db2.gz ASSKVPFEZFQQNQ-UHFFFAOYSA-N 0 0 135.122 1.121 50 0 endogenous,in-man ADAARN O=Cc1cccn1Cc1ccco1 8730278 351358234 /nfs/dbraw/zinc/35/82/34/351358234.db2.gz PYBJPTHZYBWJON-UHFFFAOYSA-N 0 0 175.187 1.942 50 0 biogenic ADAARN OCc1nc2ccccc2n1C(F)F 8778670 351358326 /nfs/dbraw/zinc/35/83/26/351358326.db2.gz YOTSXVUDIFYTGT-UHFFFAOYSA-N 0 0 198.172 1.924 50 0 ADAARN O=Cc1cccn1C[C@H]1CCCO1 8730280 351358336 /nfs/dbraw/zinc/35/83/36/351358336.db2.gz SXUBDVNYZHNQCW-SNVBAGLBSA-N 0 0 179.219 1.480 50 0 biogenic,in-vitro ADAARN Cc1cccc(NCC(N)=O)c1C 9216689 351358454 /nfs/dbraw/zinc/35/84/54/351358454.db2.gz RKSMHJXBLXCDDN-UHFFFAOYSA-N 0 0 178.235 1.201 50 0 ADAARN O=c1ccc(Br)c[nH]1 8772776 351358483 /nfs/dbraw/zinc/35/84/83/351358483.db2.gz NDMZZQRNZFWMEZ-UHFFFAOYSA-N 0 0 173.997 1.137 50 0 in-vitro ADAARN CC(C)([NH2+]C1CCCCC1)C(=O)[O-] 8730724 351358512 /nfs/dbraw/zinc/35/85/12/351358512.db2.gz CTVIWLLGUFGSLY-UHFFFAOYSA-N 0 0 185.267 1.772 50 0 ADAARN CCOC(=O)Cc1c(C)noc1C 9184559 351358587 /nfs/dbraw/zinc/35/85/87/351358587.db2.gz ISUNHGPIFCXVES-UHFFFAOYSA-N 0 0 183.207 1.397 50 0 ADAARN c1cncc(-c2cc[nH]n2)c1 9238272 351358710 /nfs/dbraw/zinc/35/87/10/351358710.db2.gz JJLMOUMOJSUSSX-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN CC(C)CCSc1nc(N)n[nH]1 8731204 351358716 /nfs/dbraw/zinc/35/87/16/351358716.db2.gz RMISFSPQPLRATK-UHFFFAOYSA-N 0 0 186.284 1.525 50 0 ADAARN c1csc(-c2cc[nH]n2)n1 8729741 351358763 /nfs/dbraw/zinc/35/87/63/351358763.db2.gz UZOGLHNKDHOSGA-UHFFFAOYSA-N 0 0 151.194 1.533 50 0 in-vitro ADAARN Cc1c(Cl)cccc1NCC(N)=O 9216691 351358854 /nfs/dbraw/zinc/35/88/54/351358854.db2.gz WMILMDLXBPSYMQ-UHFFFAOYSA-N 0 0 198.653 1.546 50 0 ADAARN O=c1ccc(-c2cccnc2)n[nH]1 8768983 351358907 /nfs/dbraw/zinc/35/89/07/351358907.db2.gz OQYCHIKONQFIQO-UHFFFAOYSA-N 0 0 173.175 1.244 50 0 in-vitro ADAARN OCCCc1nc2ccccc2[nH]1 11535800 351359396 /nfs/dbraw/zinc/35/93/96/351359396.db2.gz CQFSGSFSOWEIGO-UHFFFAOYSA-N 0 0 176.219 1.488 50 0 in-vitro ADAARN CCOC(=O)Cc1c(C)n[nH]c1C 9418723 351359414 /nfs/dbraw/zinc/35/94/14/351359414.db2.gz GTIOGABHUHXMNH-UHFFFAOYSA-N 0 0 182.223 1.132 50 0 ADAARN C[C@@H]1Cc2cc(CO)ccc2O1 10299143 351359424 /nfs/dbraw/zinc/35/94/24/351359424.db2.gz OFKLNIJKLDJVRR-SSDOTTSWSA-N 0 0 164.204 1.502 50 0 ADAARN O=c1[nH]cnc2oc3ccccc3c12 10110144 351359457 /nfs/dbraw/zinc/35/94/57/351359457.db2.gz KPLWNWZDFPMLHZ-UHFFFAOYSA-N 0 0 186.170 1.669 50 0 ADAARN O=c1[nH]c2ccccc2[nH]c1=S 9446024 351359502 /nfs/dbraw/zinc/35/95/02/351359502.db2.gz FOGWCNKKQBVUBW-UHFFFAOYSA-N 0 0 178.216 1.586 50 0 ADAARN O=Cc1c[nH]nc1-c1cccnc1 9738486 351359858 /nfs/dbraw/zinc/35/98/58/351359858.db2.gz BNHOXIYCATUVLV-UHFFFAOYSA-N 0 0 173.175 1.284 50 0 in-vitro ADAARN CC(C)(O)c1nc2ccccc2[nH]1 9763894 351359555 /nfs/dbraw/zinc/35/95/55/351359555.db2.gz GRQAHHVRIFRTRC-UHFFFAOYSA-N 0 0 176.219 1.790 50 0 in-vitro ADAARN C[C@@H](O)c1nc2cc(N)ccc2[nH]1 10338353 351359593 /nfs/dbraw/zinc/35/95/93/351359593.db2.gz LHBIQQWXXNJTFU-RXMQYKEDSA-N 0 0 177.207 1.198 50 0 in-vitro ADAARN OCc1ccnc2ccccc12 11535825 351359612 /nfs/dbraw/zinc/35/96/12/351359612.db2.gz KXYNLLGPBDUAHW-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN CCOc1ccc2c(c1)OCC2=O 10272061 351359619 /nfs/dbraw/zinc/35/96/19/351359619.db2.gz MAJHXCZOBHSOSD-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 ADAARN Oc1ccc2[nH]c(=S)[nH]c2c1 10536882 351359654 /nfs/dbraw/zinc/35/96/54/351359654.db2.gz DFKVVBOVTVBURY-UHFFFAOYSA-N 0 0 166.205 1.931 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)N1N 19167625 351387727 /nfs/dbraw/zinc/38/77/27/351387727.db2.gz UAHWWAIVYPJROV-RNFRBKRXSA-N 0 0 128.219 1.123 50 0 in-vitro ADAARN OCCNc1ncnc2ccsc12 9513490 351359798 /nfs/dbraw/zinc/35/97/98/351359798.db2.gz SWWWJSYPRUKCRF-UHFFFAOYSA-N 0 0 195.247 1.096 50 0 ADAARN OC[C@H]1CNc2ccccc2C1 11633094 351359837 /nfs/dbraw/zinc/35/98/37/351359837.db2.gz PWWRXANDKQBKRW-MRVPVSSYSA-N 0 0 163.220 1.263 50 0 in-vitro ADAARN O=c1cc[nH]c2ccsc12 11524832 351359852 /nfs/dbraw/zinc/35/98/52/351359852.db2.gz AACVULYSNJAKEQ-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN O=[S@@]1CCNc2ccccc21 9596234 351359928 /nfs/dbraw/zinc/35/99/28/351359928.db2.gz ANRVBXAHQOMRFK-NSHDSACASA-N 0 0 167.233 1.220 50 0 in-vitro ADAARN OC[C@@H]1CNc2ccccc2C1 11633093 351360067 /nfs/dbraw/zinc/36/00/67/351360067.db2.gz PWWRXANDKQBKRW-QMMMGPOBSA-N 0 0 163.220 1.263 50 0 in-vitro ADAARN CCOc1cc(C(N)=O)ccc1OC 10039170 351360072 /nfs/dbraw/zinc/36/00/72/351360072.db2.gz QPOHRBNPAMRTBX-UHFFFAOYSA-N 0 0 195.218 1.193 50 0 in-vitro ADAARN CC[C@@H](C)Oc1ccc(C(N)=O)cc1 10470027 351360097 /nfs/dbraw/zinc/36/00/97/351360097.db2.gz RCTCFCCLPKJVCZ-MRVPVSSYSA-N 0 0 193.246 1.963 50 0 ADAARN O=[S@]1CCNc2ccccc21 9596232 351360245 /nfs/dbraw/zinc/36/02/45/351360245.db2.gz ANRVBXAHQOMRFK-LLVKDONJSA-N 0 0 167.233 1.220 50 0 in-vitro ADAARN c1nc2cc3c(cc2[nH]1)OCCO3 11730750 351360958 /nfs/dbraw/zinc/36/09/58/351360958.db2.gz WERQRLHRZGPICN-UHFFFAOYSA-N 0 0 176.175 1.334 50 0 in-vitro ADAARN CCOc1ccc2[nH]c(=O)[nH]c2c1 11691480 351361015 /nfs/dbraw/zinc/36/10/15/351361015.db2.gz NWUXEFLAKIZIGO-UHFFFAOYSA-N 0 0 178.191 1.255 50 0 ADAARN c1nc2cc3c(cc2[nH]1)OCCCO3 11730752 351361249 /nfs/dbraw/zinc/36/12/49/351361249.db2.gz SEIZGEHEMQNNLT-UHFFFAOYSA-N 0 0 190.202 1.724 50 0 ADAARN C[C@@H]1C[C@@H](C)C[NH+](CC(=O)[O-])C1 11798099 351361255 /nfs/dbraw/zinc/36/12/55/351361255.db2.gz WCQUMQKXPXSKSM-HTQZYQBOSA-N 0 0 171.240 1.049 50 0 ADAARN OC[C@H]1CCN(c2ccc(F)cc2)C1 11892852 351361983 /nfs/dbraw/zinc/36/19/83/351361983.db2.gz GMZSMRMILWMRFU-VIFPVBQESA-N 0 0 195.237 1.644 50 0 ADAARN OC[C@@H]1CCN(c2ccccc2F)C1 11892844 351361998 /nfs/dbraw/zinc/36/19/98/351361998.db2.gz VFSNOLLHQDKRAL-SECBINFHSA-N 0 0 195.237 1.644 50 0 in-vitro ADAARN OC[C@H]1CCN(c2ccccc2)C1 11892750 351362000 /nfs/dbraw/zinc/36/20/00/351362000.db2.gz GJFYMULJMJYQAD-JTQLQIEISA-N 0 0 177.247 1.505 50 0 in-vitro ADAARN OC[C@@H]1CCN(c2ccc(F)cc2)C1 11892849 351362182 /nfs/dbraw/zinc/36/21/82/351362182.db2.gz GMZSMRMILWMRFU-SECBINFHSA-N 0 0 195.237 1.644 50 0 ADAARN OC[C@H]1CCN(c2ccccc2F)C1 11892848 351362307 /nfs/dbraw/zinc/36/23/07/351362307.db2.gz VFSNOLLHQDKRAL-VIFPVBQESA-N 0 0 195.237 1.644 50 0 in-vitro ADAARN O=NN(O)c1ccccc1 12358639 351362967 /nfs/dbraw/zinc/36/29/67/351362967.db2.gz DAHPIMYBWVSMKQ-UHFFFAOYSA-N 0 0 138.126 1.564 50 0 in-vitro ADAARN CC(C)(CO)[C@@H](O)c1ccco1 12336836 351362988 /nfs/dbraw/zinc/36/29/88/351362988.db2.gz JIUBMXRFHNWVNQ-QMMMGPOBSA-N 0 0 170.208 1.332 50 0 ADAARN O=c1cnc(-c2ccco2)c[nH]1 12357217 351363062 /nfs/dbraw/zinc/36/30/62/351363062.db2.gz UGVAWFFQXFNGDS-UHFFFAOYSA-N 0 0 162.148 1.030 50 0 in-vitro ADAARN OCc1cc(C=C(Cl)Cl)no1 12320961 351363372 /nfs/dbraw/zinc/36/33/72/351363372.db2.gz HXPSCIVVGGWGFN-UHFFFAOYSA-N 0 0 194.017 1.943 50 0 ADAARN C[C@@](C[NH3+])(Cc1ccccc1)C(=O)[O-] 11979403 351363363 /nfs/dbraw/zinc/36/33/63/351363363.db2.gz UYBTWIFVVMOWCQ-NSHDSACASA-N 0 0 193.246 1.279 50 0 in-vitro ADAARN OCc1c[nH]c(-c2ccccc2)n1 12336505 351363549 /nfs/dbraw/zinc/36/35/49/351363549.db2.gz GGRBEFVMJHQWFG-UHFFFAOYSA-N 0 0 174.203 1.569 50 0 ADAARN O=c1ccc2ns[nH]c-2c1 12341371 351363575 /nfs/dbraw/zinc/36/35/75/351363575.db2.gz YEAIESZWIBYJPL-UHFFFAOYSA-N 0 0 152.178 1.397 50 0 ADAARN O=Cc1cnn(CC(F)(F)F)c1 12357569 351363655 /nfs/dbraw/zinc/36/36/55/351363655.db2.gz VQPTUBCFXLQPOY-UHFFFAOYSA-N 0 0 178.113 1.258 50 0 in-vitro ADAARN OCc1ccc(N2CCCC2)cn1 12370479 351363992 /nfs/dbraw/zinc/36/39/92/351363992.db2.gz GLWULQJNDPJFDR-UHFFFAOYSA-N 0 0 178.235 1.174 50 0 in-vitro ADAARN O=Cc1ccc2[nH]cnc2c1 12370311 351364002 /nfs/dbraw/zinc/36/40/02/351364002.db2.gz ALCHVVTYAHQOFY-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN CCOc1ncccc1C=O 12359574 351364060 /nfs/dbraw/zinc/36/40/60/351364060.db2.gz WHEFRNNNELKVRQ-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN CC(C)C(=O)N[C@H](C)[C@H]1CCCO1 12381911 351364078 /nfs/dbraw/zinc/36/40/78/351364078.db2.gz DIWHALIQFNGIPK-RKDXNWHRSA-N 0 0 185.267 1.326 50 0 ADAARN OCc1ccc2[nH]cnc2c1 12370312 351364111 /nfs/dbraw/zinc/36/41/11/351364111.db2.gz ITPDIGZAMXKBCF-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1ccnc(Br)c1 12360049 351364161 /nfs/dbraw/zinc/36/41/61/351364161.db2.gz IQNUGAFIKDRYRP-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN CC(C)C(=O)N[C@H](C)[C@@H]1CCCO1 12381909 351364210 /nfs/dbraw/zinc/36/42/10/351364210.db2.gz DIWHALIQFNGIPK-BDAKNGLRSA-N 0 0 185.267 1.326 50 0 ADAARN OCc1ccc(Cn2cccn2)cc1 12370537 351364195 /nfs/dbraw/zinc/36/41/95/351364195.db2.gz ADLULGOPZPFWPA-UHFFFAOYSA-N 0 0 188.230 1.424 50 0 ADAARN O=Cc1ccc(Cn2ccnc2)cc1 12370276 351364227 /nfs/dbraw/zinc/36/42/27/351364227.db2.gz PYVCQHSLEIAQET-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN O=Cc1ccc(Cn2cccn2)cc1 12370536 351364319 /nfs/dbraw/zinc/36/43/19/351364319.db2.gz FAURNROAEFQBHX-UHFFFAOYSA-N 0 0 186.214 1.744 50 0 in-vitro ADAARN OCc1cccc(Cn2cccn2)c1 12370542 351364332 /nfs/dbraw/zinc/36/43/32/351364332.db2.gz MKWUOFLESOBOSK-UHFFFAOYSA-N 0 0 188.230 1.424 50 0 ADAARN CC[C@@H](C)n1c(N)cc(=O)[nH]c1=S 12394986 351364394 /nfs/dbraw/zinc/36/43/94/351364394.db2.gz GAXKBENAAHVDDW-RXMQYKEDSA-N 0 0 199.279 1.459 50 0 ADAARN OCc1ccc(N2CCOCC2)s1 12370491 351364416 /nfs/dbraw/zinc/36/44/16/351364416.db2.gz ARHCBVQYTBJJPS-UHFFFAOYSA-N 0 0 199.275 1.077 50 0 ADAARN O=Cc1cccc(-n2cncn2)c1 12370241 351364480 /nfs/dbraw/zinc/36/44/80/351364480.db2.gz YGKBHMJLDGOYPI-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN C[C@@H](Oc1ccccc1Cl)C(N)=O 12380312 351364487 /nfs/dbraw/zinc/36/44/87/351364487.db2.gz QHBZNQNBFUIDQR-ZCFIWIBFSA-N 0 0 199.637 1.593 50 0 ADAARN OCc1ccc(Cn2ccnc2)cc1 12370277 351364547 /nfs/dbraw/zinc/36/45/47/351364547.db2.gz FSLVBXCLXDGFRE-UHFFFAOYSA-N 0 0 188.230 1.424 50 0 in-vivo ADAARN OCc1ccc(Br)cn1 12370891 351364567 /nfs/dbraw/zinc/36/45/67/351364567.db2.gz RUCZFWMEACWFER-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 investigational ADAARN CC(C)C(=O)N[C@@H](C)[C@H]1CCCO1 12381910 351364572 /nfs/dbraw/zinc/36/45/72/351364572.db2.gz DIWHALIQFNGIPK-DTWKUNHWSA-N 0 0 185.267 1.326 50 0 ADAARN OCc1cccc(N2CCCC2)n1 12370226 351364608 /nfs/dbraw/zinc/36/46/08/351364608.db2.gz INCLVFBQYYTJLC-UHFFFAOYSA-N 0 0 178.235 1.174 50 0 in-vitro ADAARN CC(C)C(=O)N[C@@H](C)[C@@H]1CCCO1 12381908 351364660 /nfs/dbraw/zinc/36/46/60/351364660.db2.gz DIWHALIQFNGIPK-IUCAKERBSA-N 0 0 185.267 1.326 50 0 ADAARN OCc1cnc(-c2cccs2)nc1 12370790 351364674 /nfs/dbraw/zinc/36/46/74/351364674.db2.gz VPBKFPNQGGDRPA-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 in-vitro ADAARN O=Cc1ccc(N2CCCC2)cn1 12370478 351364683 /nfs/dbraw/zinc/36/46/83/351364683.db2.gz VCDZKSRORJIVAT-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 ADAARN O=Cc1cccc(-c2ncccn2)c1 12370556 351364697 /nfs/dbraw/zinc/36/46/97/351364697.db2.gz ZBAZYPXXIVHUFO-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN OCC1CCSCC1 12370682 351364700 /nfs/dbraw/zinc/36/47/00/351364700.db2.gz LMVCLDAMMNHILO-UHFFFAOYSA-N 0 0 132.228 1.122 50 0 in-vitro ADAARN OCCc1coc2ccccc12 12370255 351364717 /nfs/dbraw/zinc/36/47/17/351364717.db2.gz QBEGKDXITSPUTE-UHFFFAOYSA-N 0 0 162.188 1.968 50 0 ADAARN Oc1cccc2nsnc12 12375028 351364744 /nfs/dbraw/zinc/36/47/44/351364744.db2.gz HYQIDLQSPAWDSE-UHFFFAOYSA-N 0 0 152.178 1.397 50 0 ADAARN CCS(=O)(=O)c1ccccc1N 12481449 351365192 /nfs/dbraw/zinc/36/51/92/351365192.db2.gz SIIUERHMYOPFQH-UHFFFAOYSA-N 0 0 185.248 1.062 50 0 ADAARN O=c1cnc2cc(F)c(F)cc2[nH]1 12428351 351365223 /nfs/dbraw/zinc/36/52/23/351365223.db2.gz XBFHNYFFPYZZIY-UHFFFAOYSA-N 0 0 182.129 1.201 50 0 in-vitro ADAARN c1cnn(C2CCCC2)c1 12396671 351365499 /nfs/dbraw/zinc/36/54/99/351365499.db2.gz JZSAQAFZTUPWAR-UHFFFAOYSA-N 0 0 136.198 1.998 50 0 in-vitro ADAARN O=[N+]([O-])C=C1CCCCCN1 12410331 351365359 /nfs/dbraw/zinc/36/53/59/351365359.db2.gz VVTVZDUKYJWIDH-VOTSOKGWSA-N 0 0 156.185 1.268 50 0 ADAARN O=Cc1cnn(C2CCCC2)c1 12396677 351365433 /nfs/dbraw/zinc/36/54/33/351365433.db2.gz GIFSSVWQIBHAEI-UHFFFAOYSA-N 0 0 164.208 1.811 50 0 in-vitro ADAARN O=[N+]([O-])/C=C\c1cccs1 12416547 351365551 /nfs/dbraw/zinc/36/55/51/351365551.db2.gz UTPOWFFIBWOQRK-ARJAWSKDSA-N 0 0 155.178 1.996 50 0 ADAARN CC[C@@H](C)n1cccn1 12396646 351365631 /nfs/dbraw/zinc/36/56/31/351365631.db2.gz ZZPDXZNODFUVGZ-SSDOTTSWSA-N 0 0 124.187 1.854 50 0 ADAARN CC[C@@H](C)n1nccc1C(=O)OC 12395665 351365674 /nfs/dbraw/zinc/36/56/74/351365674.db2.gz ABRODKQDHKIDMD-SSDOTTSWSA-N 0 0 182.223 1.641 50 0 ADAARN OCc1cnc2ccccc2c1 12397634 351365756 /nfs/dbraw/zinc/36/57/56/351365756.db2.gz FLGKQMOTLCGOQH-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN CC(C)C(=O)N1C[C@H](C)O[C@H](C)C1 12406739 351365766 /nfs/dbraw/zinc/36/57/66/351365766.db2.gz MLYXDQMIWOFCIM-DTORHVGOSA-N 0 0 185.267 1.278 50 0 ADAARN O=Cc1ccc(-n2cccn2)c(F)c1 12505503 351366027 /nfs/dbraw/zinc/36/60/27/351366027.db2.gz JAKXSDVUPAZQMD-UHFFFAOYSA-N 0 0 190.177 1.824 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)C12NC(=O)NC2=O 12505865 351366167 /nfs/dbraw/zinc/36/61/67/351366167.db2.gz ZOYJOBRRNSPAGZ-RNFRBKRXSA-N 0 0 196.250 1.021 50 0 ADAARN O[C@H]1CCCc2cccnc21 12650546 351366196 /nfs/dbraw/zinc/36/61/96/351366196.db2.gz YCQHYOBSOVFBEB-QMMMGPOBSA-N 0 0 149.193 1.451 50 0 in-vitro ADAARN O=Cc1ccc(-n2cncn2)c(F)c1 12505545 351366321 /nfs/dbraw/zinc/36/63/21/351366321.db2.gz LXXIDNRZWSEWFV-UHFFFAOYSA-N 0 0 191.165 1.219 50 0 ADAARN S=c1[nH]ncn1C1CC1 12505081 351366329 /nfs/dbraw/zinc/36/63/29/351366329.db2.gz RQECFEVNVXJQEC-UHFFFAOYSA-N 0 0 141.199 1.276 50 0 in-vitro ADAARN O=Cc1ccc(-n2ccnc2)c(F)c1 12505546 351366337 /nfs/dbraw/zinc/36/63/37/351366337.db2.gz WRWZTKFRWOEVPV-UHFFFAOYSA-N 0 0 190.177 1.824 50 0 in-vitro ADAARN S=c1[nH]ccn1C1CC1 12505188 351366425 /nfs/dbraw/zinc/36/64/25/351366425.db2.gz ZSNHMPHCYUKIHZ-UHFFFAOYSA-N 0 0 140.211 1.881 50 0 in-vitro ADAARN O[C@@H]1CCCc2cccnc21 12650542 351366431 /nfs/dbraw/zinc/36/64/31/351366431.db2.gz YCQHYOBSOVFBEB-MRVPVSSYSA-N 0 0 149.193 1.451 50 0 in-vitro ADAARN CCOc1ccc(Cl)cc1C(N)=O 12884184 351366439 /nfs/dbraw/zinc/36/64/39/351366439.db2.gz CBGLJVDZNPPGKJ-UHFFFAOYSA-N 0 0 199.637 1.838 50 0 ADAARN CCOc1cc(C)nc(Cl)n1 12654454 351366450 /nfs/dbraw/zinc/36/64/50/351366450.db2.gz VEGXTHMAVSWQTH-UHFFFAOYSA-N 0 0 172.615 1.837 50 0 ADAARN OCc1cccc(Br)n1 12496091 351366481 /nfs/dbraw/zinc/36/64/81/351366481.db2.gz XDDGKNRSCDEWBR-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN S=C1N=NC(Cc2cccs2)N1 12505179 351366501 /nfs/dbraw/zinc/36/65/01/351366501.db2.gz OPRCHHIZLFWMPW-UHFFFAOYSA-N 0 0 197.288 1.746 50 0 ADAARN C[C@@H](O)c1ccc2c(c1)OCO2 12506340 351366508 /nfs/dbraw/zinc/36/65/08/351366508.db2.gz ZHKALZZEGVFZQA-ZCFIWIBFSA-N 0 0 166.176 1.469 50 0 in-vitro ADAARN C[C@@H]1C[C@H]1C(=O)NC1CCCC1 12922003 351366540 /nfs/dbraw/zinc/36/65/40/351366540.db2.gz PTCFIOLDXGWVLZ-VXNVDRBHSA-N 0 0 167.252 1.701 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)NC1CCCC1 12921994 351366631 /nfs/dbraw/zinc/36/66/31/351366631.db2.gz PTCFIOLDXGWVLZ-APPZFPTMSA-N 0 0 167.252 1.701 50 0 ADAARN CCSc1n[nH]c(=O)n1C1CC1 12895345 351366652 /nfs/dbraw/zinc/36/66/52/351366652.db2.gz UEBXMZWTKDTCAJ-UHFFFAOYSA-N 0 0 185.252 1.018 50 0 ADAARN S=C1N=NCN1Cc1ccco1 12569707 351366732 /nfs/dbraw/zinc/36/67/32/351366732.db2.gz XYTNZNQDYXQGME-UHFFFAOYSA-N 0 0 181.220 1.208 50 0 in-vitro ADAARN O=Cc1cnc2sccn12 13211754 351367318 /nfs/dbraw/zinc/36/73/18/351367318.db2.gz FLDROJNUHIOZBM-UHFFFAOYSA-N 0 0 152.178 1.208 50 0 in-vitro ADAARN O=c1ccc2cc(O)ccc2[nH]1 12959338 351367256 /nfs/dbraw/zinc/36/72/56/351367256.db2.gz AQLYZDRHNHZHIS-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 in-vitro ADAARN OCc1cnccc1Br 13213192 351367411 /nfs/dbraw/zinc/36/74/11/351367411.db2.gz DDZMBVCLSZAYOT-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN c1ccc2c(c1)OCc1nccn1-2 13212329 351367418 /nfs/dbraw/zinc/36/74/18/351367418.db2.gz OLSKHRIBLYNWSS-UHFFFAOYSA-N 0 0 172.187 1.765 50 0 ADAARN OCc1cc(-c2ccc(F)cc2)on1 12958107 351367483 /nfs/dbraw/zinc/36/74/83/351367483.db2.gz PALZYEIQXXRYMW-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN OCCc1ccc2ccccc2n1 13209082 351367566 /nfs/dbraw/zinc/36/75/66/351367566.db2.gz VPDAGUVEZGEHJJ-UHFFFAOYSA-N 0 0 173.215 1.770 50 0 ADAARN O=Cc1c(F)ccc(O)c1F 12956563 351367569 /nfs/dbraw/zinc/36/75/69/351367569.db2.gz NHGSYGIEJAONJB-UHFFFAOYSA-N 0 0 158.103 1.483 50 0 in-vitro ADAARN c1ccc2c(c1)OCc1c[nH]nc1-2 13142443 351367574 /nfs/dbraw/zinc/36/75/74/351367574.db2.gz HESSNIBRKZKEDT-UHFFFAOYSA-N 0 0 172.187 1.969 50 0 ADAARN O=Cc1ccc2cccnc2c1O 13283421 351367577 /nfs/dbraw/zinc/36/75/77/351367577.db2.gz HGNLFMRNEFPDHZ-UHFFFAOYSA-N 0 0 173.171 1.753 50 0 in-vitro ADAARN OCc1nccn1-c1ccccc1 13284360 351367608 /nfs/dbraw/zinc/36/76/08/351367608.db2.gz LYYBODMXAVVCQP-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 in-vitro ADAARN c1cc(Cc2c[nH]cn2)ccn1 12956299 351367622 /nfs/dbraw/zinc/36/76/22/351367622.db2.gz DFVSGZHJSIEEQQ-UHFFFAOYSA-N 0 0 159.192 1.396 50 0 in-vitro ADAARN c1ccc(Cn2ccnc2)nc1 13207503 351367684 /nfs/dbraw/zinc/36/76/84/351367684.db2.gz GGWVGNGJDGJFEU-UHFFFAOYSA-N 0 0 159.192 1.326 50 0 in-vitro ADAARN O[C@@H](c1ccccc1)c1ncco1 12958164 351367763 /nfs/dbraw/zinc/36/77/63/351367763.db2.gz WINHVVCCDHHBNG-VIFPVBQESA-N 0 0 175.187 1.756 50 0 ADAARN Oc1ccc(C2N=NC(=S)N2)cc1 13130001 351367785 /nfs/dbraw/zinc/36/77/85/351367785.db2.gz GHQAENHMNKYJGV-UHFFFAOYSA-N 0 0 193.231 1.466 50 0 ADAARN Oc1ccccc1-c1cc[nH]n1 12958528 351367799 /nfs/dbraw/zinc/36/77/99/351367799.db2.gz LKTJPAUDNOBJAZ-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 in-vitro ADAARN O=Cc1ccncc1Cl 12958751 351367816 /nfs/dbraw/zinc/36/78/16/351367816.db2.gz ZVGDKOQPJCOCLI-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN c1ccc2c(c1)nc1n2CCN1 13126702 351367838 /nfs/dbraw/zinc/36/78/38/351367838.db2.gz DSOYHAWYIJNVGK-UHFFFAOYSA-N 0 0 159.192 1.462 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2nc1F 13397339 351368397 /nfs/dbraw/zinc/36/83/97/351368397.db2.gz AIZQDPWDLCZOMG-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 ADAARN O=c1[nH]c(C2CC2)nc2ccccc12 13464868 351368423 /nfs/dbraw/zinc/36/84/23/351368423.db2.gz YXPNOKUONQBBIE-UHFFFAOYSA-N 0 0 186.214 1.801 50 0 in-vitro ADAARN c1nc(-c2ccc3c(c2)OCO3)no1 13362838 351368427 /nfs/dbraw/zinc/36/84/27/351368427.db2.gz DRSMMFRQVBBZSR-UHFFFAOYSA-N 0 0 190.158 1.465 50 0 ADAARN CC(C)CCC[C@@H]([NH3+])C(=O)[O-] 13355046 351368564 /nfs/dbraw/zinc/36/85/64/351368564.db2.gz HDIIAKZNFLPDPT-SSDOTTSWSA-N 0 0 159.229 1.225 50 0 ADAARN Oc1ccc2c(c1)CCN2 13462664 351368778 /nfs/dbraw/zinc/36/87/78/351368778.db2.gz MPCXQPXCYDDJSR-UHFFFAOYSA-N 0 0 135.166 1.360 50 0 in-vivo ADAARN OCCc1ccc(O)c(Cl)c1 13386276 351368974 /nfs/dbraw/zinc/36/89/74/351368974.db2.gz ZGAMFWSQAUCSGB-UHFFFAOYSA-N 0 0 172.611 1.580 50 0 ADAARN CCOc1ccc(O)cc1OC 13376193 351369027 /nfs/dbraw/zinc/36/90/27/351369027.db2.gz WSCNGIWZQGLXMA-UHFFFAOYSA-N 0 0 168.192 1.800 50 0 ADAARN CC(C)CCC[C@H]([NH3+])C(=O)[O-] 13355042 351369065 /nfs/dbraw/zinc/36/90/65/351369065.db2.gz HDIIAKZNFLPDPT-ZETCQYMHSA-N 0 0 159.229 1.225 50 0 ADAARN NC(=O)/C=C\c1ccccc1 13533964 351369477 /nfs/dbraw/zinc/36/94/77/351369477.db2.gz APEJMQOBVMLION-SREVYHEPSA-N 0 0 147.177 1.185 50 0 biogenic,in-vitro ADAARN O[C@H]1C[C@@H](O)c2ccccc21 13509129 351369833 /nfs/dbraw/zinc/36/98/33/351369833.db2.gz KOFVTRKZZDKQDX-DTORHVGOSA-N 0 0 150.177 1.157 50 0 ADAARN S=C1N=NC(c2ccncc2)S1 13532584 351369840 /nfs/dbraw/zinc/36/98/40/351369840.db2.gz BSPHQWQMWIUIPM-UHFFFAOYSA-N 0 0 195.272 1.889 50 0 in-vivo ADAARN C[C@@H](O)C(=O)C1CCCCC1 13534542 351369848 /nfs/dbraw/zinc/36/98/48/351369848.db2.gz YQLMBNLBZVIGSG-SSDOTTSWSA-N 0 0 156.225 1.517 50 0 ADAARN NC(=S)NCc1cccs1 13535068 351369902 /nfs/dbraw/zinc/36/99/02/351369902.db2.gz XARZSESQHPGTIA-UHFFFAOYSA-N 0 0 172.278 1.081 50 0 ADAARN CC[C@@H](C(=O)[O-])[NH+]1CCCCC1 13513494 351369998 /nfs/dbraw/zinc/36/99/98/351369998.db2.gz UYTIVCWMUOLDLP-QMMMGPOBSA-N 0 0 171.240 1.336 50 0 ADAARN c1ccc2c(c1)COCCN2 13516872 351370010 /nfs/dbraw/zinc/37/00/10/351370010.db2.gz GJKVQTRICWNJOP-UHFFFAOYSA-N 0 0 149.193 1.629 50 0 ADAARN CCc1cc(Cl)n2ncnc2n1 13534066 351370124 /nfs/dbraw/zinc/37/01/24/351370124.db2.gz QWSTYGSBBPKJAM-UHFFFAOYSA-N 0 0 182.614 1.340 50 0 in-vitro ADAARN O[C@H]1C[C@H](O)c2ccccc21 13509131 351370168 /nfs/dbraw/zinc/37/01/68/351370168.db2.gz KOFVTRKZZDKQDX-IUCAKERBSA-N 0 0 150.177 1.157 50 0 ADAARN C[C@H](O)C(=O)C1CCCCC1 13534548 351370206 /nfs/dbraw/zinc/37/02/06/351370206.db2.gz YQLMBNLBZVIGSG-ZETCQYMHSA-N 0 0 156.225 1.517 50 0 ADAARN C[C@@H]1CCC[C@](C)(O)C1 13525057 351370250 /nfs/dbraw/zinc/37/02/50/351370250.db2.gz DWUSBTCQAFWLIW-SFYZADRCSA-N 0 0 128.215 1.948 50 0 in-vitro ADAARN OCCNc1ccc(F)cc1 13517913 351370255 /nfs/dbraw/zinc/37/02/55/351370255.db2.gz FFBNXQAXKXXLJT-UHFFFAOYSA-N 0 0 155.172 1.230 50 0 in-vitro ADAARN CC(C)CCN1CCC(N)=NC1=O 13636476 351370803 /nfs/dbraw/zinc/37/08/03/351370803.db2.gz OBTHJGUBFUJLKA-UHFFFAOYSA-N 0 0 183.255 1.425 50 0 ADAARN CC[C@@H](C)NC(=O)N1CCCC1 13745913 351370822 /nfs/dbraw/zinc/37/08/22/351370822.db2.gz IJNIJTJPUVAZQX-MRVPVSSYSA-N 0 0 170.256 1.590 50 0 ADAARN CCOc1ccc(C(=O)NC)cc1C 13582184 351370904 /nfs/dbraw/zinc/37/09/04/351370904.db2.gz NJCPUMHULNSTMJ-UHFFFAOYSA-N 0 0 193.246 1.753 50 0 ADAARN O=c1ccn(Cc2ccccc2)cc1 13662094 351370935 /nfs/dbraw/zinc/37/09/35/351370935.db2.gz BZBBXVLXVOZFRH-UHFFFAOYSA-N 0 0 185.226 1.897 50 0 ADAARN CC(C)C(=O)c1c(O)cc(O)cc1O 13650343 351371229 /nfs/dbraw/zinc/37/12/29/351371229.db2.gz BNEBXEZRBLYBCZ-UHFFFAOYSA-N 0 0 196.202 1.642 50 0 in-vivo ADAARN c1ccc([C@H]2Cn3ccnc3CN2)cc1 13566728 351371276 /nfs/dbraw/zinc/37/12/76/351371276.db2.gz SDUJPFSJDWXCSV-LLVKDONJSA-N 0 0 199.257 1.728 50 0 ADAARN c1cncc(-c2c[nH]cn2)c1 13607121 351371321 /nfs/dbraw/zinc/37/13/21/351371321.db2.gz YFOKBFRTGLSZLU-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN CCOc1ccc(C(N)=O)cc1C 13582182 351371366 /nfs/dbraw/zinc/37/13/66/351371366.db2.gz LWAAZFZFQSJYJI-UHFFFAOYSA-N 0 0 179.219 1.493 50 0 ADAARN OCC12CCC(CC1)C2 13551105 351371535 /nfs/dbraw/zinc/37/15/35/351371535.db2.gz HLJSJYHFIJLTAX-UHFFFAOYSA-N 0 0 126.199 1.559 50 0 in-vitro ADAARN c1ccc([C@@H]2Cn3ccnc3CN2)cc1 13566729 351371580 /nfs/dbraw/zinc/37/15/80/351371580.db2.gz SDUJPFSJDWXCSV-NSHDSACASA-N 0 0 199.257 1.728 50 0 ADAARN CCOc1ccc(CNC(C)=O)cc1 13675131 351371620 /nfs/dbraw/zinc/37/16/20/351371620.db2.gz UMKWBOPRARQLFL-UHFFFAOYSA-N 0 0 193.246 1.721 50 0 ADAARN O=c1cc2c(n[nH]1)CCCCC2 13566901 351371673 /nfs/dbraw/zinc/37/16/73/351371673.db2.gz CTKCLFUQFOKBPS-UHFFFAOYSA-N 0 0 164.208 1.039 50 0 in-vitro ADAARN CCSc1nc(C)c(C)c(=O)[nH]1 13597390 351371678 /nfs/dbraw/zinc/37/16/78/351371678.db2.gz FWSSUAUZSSDSFF-UHFFFAOYSA-N 0 0 184.264 1.499 50 0 ADAARN O=Cc1cc(Cl)ccn1 14008093 351372476 /nfs/dbraw/zinc/37/24/76/351372476.db2.gz NZLNQSUMFSPISS-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 ADAARN O=c1ccc(-c2ccccc2F)n[nH]1 13998706 351372665 /nfs/dbraw/zinc/37/26/65/351372665.db2.gz AVFCWMCIFJSTAV-UHFFFAOYSA-N 0 0 190.177 1.576 50 0 in-vitro ADAARN Oc1cnc2[nH]ccc2c1Cl 14401177 351373214 /nfs/dbraw/zinc/37/32/14/351373214.db2.gz FSSNZZBDEOYMMZ-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN C[C@@H]1C(=O)N(C)c2ccccc21 14490354 351373321 /nfs/dbraw/zinc/37/33/21/351373321.db2.gz IAYYHINCXXUDAR-ZETCQYMHSA-N 0 0 161.204 1.767 50 0 ADAARN C[C@@H]1CC(=O)Oc2cc(O)ccc21 14556203 351373429 /nfs/dbraw/zinc/37/34/29/351373429.db2.gz IOMZSWZFZSBGSN-ZCFIWIBFSA-N 0 0 178.187 1.805 50 0 in-vitro ADAARN O=c1ccc2ccc(F)nc2[nH]1 14400989 351373635 /nfs/dbraw/zinc/37/36/35/351373635.db2.gz FUBNBYAEJAJCBT-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN O=Cc1cnc2cc[nH]c2c1 14401108 351374017 /nfs/dbraw/zinc/37/40/17/351374017.db2.gz HRLUESWIQOAEBQ-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN OCc1cnc2cc[nH]c2c1 14401114 351373684 /nfs/dbraw/zinc/37/36/84/351373684.db2.gz PHEOXCPRDIGDAZ-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN O=Cc1c[nH]c2ccc(O)cc12 14455604 351373848 /nfs/dbraw/zinc/37/38/48/351373848.db2.gz MACGYEHQAHCRRD-UHFFFAOYSA-N 0 0 161.160 1.686 50 0 in-vitro ADAARN CCOc1ccnc(C)c1 14491612 351373955 /nfs/dbraw/zinc/37/39/55/351373955.db2.gz DJRLEUGQNBAWDU-UHFFFAOYSA-N 0 0 137.182 1.789 50 0 in-vitro ADAARN Cc1nc(CO)nc2ccccc12 14490576 351374101 /nfs/dbraw/zinc/37/41/01/351374101.db2.gz PWDGWOCNQJCENI-UHFFFAOYSA-N 0 0 174.203 1.431 50 0 in-vitro ADAARN O=c1ccc2cc3c(cc2o1)OCO3 14591289 351374375 /nfs/dbraw/zinc/37/43/75/351374375.db2.gz MLQTZXHZYMNZJE-UHFFFAOYSA-N 0 0 190.154 1.522 50 0 biogenic,in-vitro ADAARN CCOc1ccc(N)cc1F 14630622 351374393 /nfs/dbraw/zinc/37/43/93/351374393.db2.gz ASLWQZGYKULGPD-UHFFFAOYSA-N 0 0 155.172 1.807 50 0 in-vitro ADAARN CCOc1ccc(N)c(C)c1 14630778 351374569 /nfs/dbraw/zinc/37/45/69/351374569.db2.gz GQMOFUZZCSQSNP-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 in-vitro ADAARN COc1ccc(O)c(OC)c1OC 14628777 351374620 /nfs/dbraw/zinc/37/46/20/351374620.db2.gz OLUNIGWWQYXBJA-UHFFFAOYSA-N 0 0 184.191 1.418 50 0 ADAARN O[C@@H]1CCCC[C@H]1F 14628864 351374682 /nfs/dbraw/zinc/37/46/82/351374682.db2.gz LMYKFDDTPIOYQV-PHDIDXHHSA-N 0 0 118.151 1.259 50 0 in-vitro ADAARN CC(C)(O)c1ccc(CO)cc1 14588631 351374776 /nfs/dbraw/zinc/37/47/76/351374776.db2.gz SCFJMEUTGBQXLX-UHFFFAOYSA-N 0 0 166.220 1.406 50 0 in-vitro ADAARN COc1ccc(O)c(C)c1 14590427 351374988 /nfs/dbraw/zinc/37/49/88/351374988.db2.gz PKDVWOVKDPEBQF-UHFFFAOYSA-N 0 0 138.166 1.709 50 0 ADAARN CCOc1ccc(N)cc1C 14630468 351375075 /nfs/dbraw/zinc/37/50/75/351375075.db2.gz AEOOTFBLNLIOJB-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 in-vitro ADAARN CCOc1cc(C)ccc1N 14629696 351375112 /nfs/dbraw/zinc/37/51/12/351375112.db2.gz QINJFUHLZDSQIC-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 in-vitro ADAARN O=Cc1scnc1Cl 14982499 351375570 /nfs/dbraw/zinc/37/55/70/351375570.db2.gz GJTWEAFBOIYNLZ-UHFFFAOYSA-N 0 0 147.586 1.609 50 0 in-vitro ADAARN CCOc1ncc(F)c(Cl)n1 14982379 351375671 /nfs/dbraw/zinc/37/56/71/351375671.db2.gz BUVSCQCSEWBHDI-UHFFFAOYSA-N 0 0 176.578 1.668 50 0 ADAARN O=c1[nH]cnc2ccc(Cl)cc12 14982402 351375792 /nfs/dbraw/zinc/37/57/92/351375792.db2.gz GOBVWEUSCRFCPB-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=Cc1ncccc1Cl 14982472 351375808 /nfs/dbraw/zinc/37/58/08/351375808.db2.gz QXNVCYJXFQPEKQ-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN c1cncc(-c2ncc[nH]2)c1 14951295 351375815 /nfs/dbraw/zinc/37/58/15/351375815.db2.gz ZQZJULZPQACTES-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN O=c1[nH][nH]c2cc(Cl)ccc12 14983402 351375878 /nfs/dbraw/zinc/37/58/78/351375878.db2.gz HYUKOSIGBXAOSL-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN CC(C)C[C@H](O)C(=O)OC(C)C 14806926 351375973 /nfs/dbraw/zinc/37/59/73/351375973.db2.gz VQIAGTIGPQKFBY-QMMMGPOBSA-N 0 0 174.240 1.345 50 0 in-vitro ADAARN c1ccc2c(c1)nc1n2CCCN1 14951151 351376035 /nfs/dbraw/zinc/37/60/35/351376035.db2.gz VXWZPLQTNYSOCY-UHFFFAOYSA-N 0 0 173.219 1.678 50 0 ADAARN O=Cc1n[nH]c2ccccc12 14909878 351376070 /nfs/dbraw/zinc/37/60/70/351376070.db2.gz VXOSGHMXAYBBBB-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 ADAARN O=c1cc(Cl)c(Cl)c[nH]1 14982618 351376142 /nfs/dbraw/zinc/37/61/42/351376142.db2.gz IBYSIDMKPWANMY-UHFFFAOYSA-N 0 0 163.991 1.682 50 0 in-vitro ADAARN CCOc1cncc(O)c1 14982793 351376188 /nfs/dbraw/zinc/37/61/88/351376188.db2.gz HLJZZNHMERPZKX-UHFFFAOYSA-N 0 0 139.154 1.186 50 0 in-vitro ADAARN O=Cc1cnccc1Cl 14982474 351376281 /nfs/dbraw/zinc/37/62/81/351376281.db2.gz DYRMBQRXOMOMNW-UHFFFAOYSA-N 0 0 141.557 1.548 50 0 in-vitro ADAARN O=Cc1cnc2cc[nH]cc1-2 14985675 351376389 /nfs/dbraw/zinc/37/63/89/351376389.db2.gz DYWWWDIUNPDQLM-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 ADAARN OCc1nc2cc(F)ccc2[nH]1 14987601 351376538 /nfs/dbraw/zinc/37/65/38/351376538.db2.gz WFGVOSSDGZOYNE-UHFFFAOYSA-N 0 0 166.155 1.194 50 0 in-vitro ADAARN O=c1[nH]c2ccc(F)cc2s1 14984961 351376552 /nfs/dbraw/zinc/37/65/52/351376552.db2.gz HCFZOCSVSDAYQF-UHFFFAOYSA-N 0 0 169.180 1.729 50 0 in-vitro ADAARN O=Cc1ccnc2[nH]ccc12 14984915 351376856 /nfs/dbraw/zinc/37/68/56/351376856.db2.gz IEPOMBHPYZJZNR-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN Oc1cccc2c[nH]nc12 14985814 351376952 /nfs/dbraw/zinc/37/69/52/351376952.db2.gz VEDLFQPHHBOHIR-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN O=c1[nH][nH]c2ccc(F)cc12 14983573 351376969 /nfs/dbraw/zinc/37/69/69/351376969.db2.gz IHVNEPLDGLYBCE-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN O=Cc1ccc2cc[nH]c2n1 14984917 351377019 /nfs/dbraw/zinc/37/70/19/351377019.db2.gz WHWVDVTZWYOMOI-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN Oc1ccc2[nH]nc(Cl)c2c1 14983643 351377101 /nfs/dbraw/zinc/37/71/01/351377101.db2.gz CJYZFVDFNPTNEB-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN O=Cc1n[nH]c2cc(F)ccc12 14983482 351377105 /nfs/dbraw/zinc/37/71/05/351377105.db2.gz PSNVJZCWCJWPGT-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 in-vitro ADAARN OCCOc1ccc(F)cc1 15014797 351377128 /nfs/dbraw/zinc/37/71/28/351377128.db2.gz KJJLZIVJYUVYTR-UHFFFAOYSA-N 0 0 156.156 1.197 50 0 in-vitro ADAARN Oc1cc(Cl)c2c[nH]nc2c1 14984196 351377251 /nfs/dbraw/zinc/37/72/51/351377251.db2.gz BUJPBASKWWMBKI-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 ADAARN O=Cc1n[nH]c2ccc(F)cc12 14983575 351377262 /nfs/dbraw/zinc/37/72/62/351377262.db2.gz CCWNWTAOWXACOT-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 ADAARN CCOc1ccc2[nH]c(=O)sc2c1 14985080 351377266 /nfs/dbraw/zinc/37/72/66/351377266.db2.gz GFNGOOZIXBRRQP-UHFFFAOYSA-N 0 0 195.243 1.988 50 0 ADAARN O=c1[nH]c2cccc(Cl)c2o1 15019447 351377274 /nfs/dbraw/zinc/37/72/74/351377274.db2.gz PKVSEKISDMDLAQ-UHFFFAOYSA-N 0 0 169.567 1.775 50 0 ADAARN O=Cc1cc(O)ccc1F 14989274 351377278 /nfs/dbraw/zinc/37/72/78/351377278.db2.gz SNILBNSNKISKLU-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 ADAARN S=C1N[C@@H](c2ccccc2)CO1 15021162 351377490 /nfs/dbraw/zinc/37/74/90/351377490.db2.gz LVIJIGQKFDZTNC-MRVPVSSYSA-N 0 0 179.244 1.632 50 0 ADAARN O=Cc1ncc(Br)s1 15022153 351377794 /nfs/dbraw/zinc/37/77/94/351377794.db2.gz DYDCPFNVIPHVKC-UHFFFAOYSA-N 0 0 192.037 1.718 50 0 in-vitro ADAARN S=C1N[C@H](Cc2ccccc2)CO1 15021168 351377940 /nfs/dbraw/zinc/37/79/40/351377940.db2.gz WJSUXYCBZFLXIK-SECBINFHSA-N 0 0 193.271 1.502 50 0 ADAARN CCOc1ccccc1-n1cnnn1 15108623 351378035 /nfs/dbraw/zinc/37/80/35/351378035.db2.gz FFBMLBMYMCAQFH-UHFFFAOYSA-N 0 0 190.206 1.061 50 0 ADAARN OCCCc1ccc2c(c1)OCO2 15113268 351378051 /nfs/dbraw/zinc/37/80/51/351378051.db2.gz JEPIXLMGIICUSA-UHFFFAOYSA-N 0 0 180.203 1.340 50 0 in-vitro ADAARN S=C1N[C@H](c2ccccc2)CO1 15021164 351378090 /nfs/dbraw/zinc/37/80/90/351378090.db2.gz LVIJIGQKFDZTNC-QMMMGPOBSA-N 0 0 179.244 1.632 50 0 ADAARN S=C1N[C@@H](Cc2ccccc2)CO1 15021166 351378161 /nfs/dbraw/zinc/37/81/61/351378161.db2.gz WJSUXYCBZFLXIK-VIFPVBQESA-N 0 0 193.271 1.502 50 0 ADAARN O=c1cccc(C(F)(F)F)[nH]1 15442432 351378585 /nfs/dbraw/zinc/37/85/85/351378585.db2.gz XXRUAAOADAPPII-UHFFFAOYSA-N 0 0 163.098 1.394 50 0 in-vitro ADAARN CCS(=O)(=O)c1ccc(C=O)cc1 15443627 351378598 /nfs/dbraw/zinc/37/85/98/351378598.db2.gz ZAYJHTQPWWNPHO-UHFFFAOYSA-N 0 0 198.243 1.293 50 0 ADAARN OC1(c2ccncc2)CCOCC1 15781518 351378781 /nfs/dbraw/zinc/37/87/81/351378781.db2.gz GGLNPBWLSZBISZ-UHFFFAOYSA-N 0 0 179.219 1.080 50 0 ADAARN Oc1cccc2cncnc12 15767323 351378850 /nfs/dbraw/zinc/37/88/50/351378850.db2.gz LNNRQIKKDKDFRV-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 ADAARN OCc1cncn1C1CCCC1 15635630 351378857 /nfs/dbraw/zinc/37/88/57/351378857.db2.gz XCKCWPPYXOHBLG-UHFFFAOYSA-N 0 0 166.224 1.491 50 0 in-vitro ADAARN O[C@H]1CCCC[C@H]1F 15442007 351378923 /nfs/dbraw/zinc/37/89/23/351378923.db2.gz LMYKFDDTPIOYQV-RITPCOANSA-N 0 0 118.151 1.259 50 0 in-vitro ADAARN OCCc1nc2cc(F)ccc2[nH]1 15635509 351378929 /nfs/dbraw/zinc/37/89/29/351378929.db2.gz SWKSVTTXULUADI-UHFFFAOYSA-N 0 0 180.182 1.237 50 0 in-vitro ADAARN CC(C)CNc1ncccc1N 15774974 351378950 /nfs/dbraw/zinc/37/89/50/351378950.db2.gz ILBOFJASPFHCRY-UHFFFAOYSA-N 0 0 165.240 1.732 50 0 ADAARN c1cc2ccoc2cn1 15444681 351378965 /nfs/dbraw/zinc/37/89/65/351378965.db2.gz ZYXBIOIYWUIXSM-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN O=c1cccc2[nH]cncc1-2 15767320 351378992 /nfs/dbraw/zinc/37/89/92/351378992.db2.gz ATQUABCIJINPMX-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 ADAARN Oc1cncc2ccccc12 15858161 351378996 /nfs/dbraw/zinc/37/89/96/351378996.db2.gz DXTUTXYCHFWRQC-UHFFFAOYSA-N 0 0 145.161 1.940 50 0 in-vitro ADAARN C[C@@H]1Cc2cc(N)ccc2O1 15635653 351379011 /nfs/dbraw/zinc/37/90/11/351379011.db2.gz LSYQSRCIPQPFMO-ZCFIWIBFSA-N 0 0 149.193 1.592 50 0 in-vitro ADAARN O=Cc1c(O)ccc(F)c1F 15444596 351379013 /nfs/dbraw/zinc/37/90/13/351379013.db2.gz HCXZOHFGXHDGRF-UHFFFAOYSA-N 0 0 158.103 1.483 50 0 in-vitro ADAARN OC[C@H]1C2CCC(CC2)[C@H]1CO 15848206 351379035 /nfs/dbraw/zinc/37/90/35/351379035.db2.gz CPIZOXNOIVZVGA-OXYCZDQYSA-N 0 0 170.252 1.023 50 0 ADAARN C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1 15589946 351379061 /nfs/dbraw/zinc/37/90/61/351379061.db2.gz PCHLRPXSKLPWNG-APPZFPTMSA-N 0 0 190.246 1.460 50 0 in-vitro ADAARN OCCCc1cccnc1 15884434 351379096 /nfs/dbraw/zinc/37/90/96/351379096.db2.gz ZUGAIMFLQLPTKB-UHFFFAOYSA-N 0 0 137.182 1.007 50 0 ADAARN O[C@H]1CCCC[C@@H]1F 15442006 351379135 /nfs/dbraw/zinc/37/91/35/351379135.db2.gz LMYKFDDTPIOYQV-WDSKDSINSA-N 0 0 118.151 1.259 50 0 in-vitro ADAARN CCOc1cc(Cl)ncn1 15446533 351379256 /nfs/dbraw/zinc/37/92/56/351379256.db2.gz CDCOOVSGHCFPNV-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 in-vitro ADAARN O[C@@H]1CCCC[C@@H]1F 15442004 351379266 /nfs/dbraw/zinc/37/92/66/351379266.db2.gz LMYKFDDTPIOYQV-NTSWFWBYSA-N 0 0 118.151 1.259 50 0 in-vitro ADAARN C[C@@H]1CN(C(=O)C2CC2)C[C@@H](C)O1 16603165 351379831 /nfs/dbraw/zinc/37/98/31/351379831.db2.gz AYPDTMCLPMYEGM-HTQZYQBOSA-N 0 0 183.251 1.032 50 0 ADAARN S=C1N=NC2CCCCCN12 16776872 351379895 /nfs/dbraw/zinc/37/98/95/351379895.db2.gz LHTDDLHSHLGVMC-UHFFFAOYSA-N 0 0 169.253 1.293 50 0 ADAARN CC[C@@H](C)c1cc(N)n[nH]1 16677936 351379924 /nfs/dbraw/zinc/37/99/24/351379924.db2.gz HGIUJMQEDPSCJR-RXMQYKEDSA-N 0 0 139.202 1.505 50 0 in-vitro ADAARN C[C@@H]1CC(=O)c2c[nH]nc2C1 16650292 351379932 /nfs/dbraw/zinc/37/99/32/351379932.db2.gz UJLZHAZPWCUTDP-YFKPBYRVSA-N 0 0 150.181 1.175 50 0 ADAARN O=c1[nH]nc(Cl)c2ccccc12 16525471 351379950 /nfs/dbraw/zinc/37/99/50/351379950.db2.gz QCKGMJDOJRNSMS-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN OC[C@H]1CNc2cc(Cl)ccc2O1 16698769 351380048 /nfs/dbraw/zinc/38/00/48/351380048.db2.gz LFQRSXFICPKVRS-SSDOTTSWSA-N 0 0 199.637 1.505 50 0 ADAARN c1ccc(-n2cccn2)nc1 16698316 351380069 /nfs/dbraw/zinc/38/00/69/351380069.db2.gz XXTPHXNBKRVYJI-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN O=c1[nH]cnc2[nH]c3ccccc3c12 16849964 351380090 /nfs/dbraw/zinc/38/00/90/351380090.db2.gz HGLOYSHAQVDDDZ-UHFFFAOYSA-N 0 0 185.186 1.404 50 0 ADAARN O=Cc1cnn(-c2ccccn2)c1 16698314 351380100 /nfs/dbraw/zinc/38/01/00/351380100.db2.gz AWTKXJUKCIXCBQ-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN O=c1ccn(-c2ccccc2)[nH]1 16667309 351380195 /nfs/dbraw/zinc/38/01/95/351380195.db2.gz MKMDCEXRIPLNGJ-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vitro ADAARN c1ccc2nc3n[nH]cc3nc2c1 16545557 351380250 /nfs/dbraw/zinc/38/02/50/351380250.db2.gz APDMFICDKLFJJL-UHFFFAOYSA-N 0 0 170.175 1.506 50 0 ADAARN O=c1[nH]cc(-c2ccccc2)[nH]1 16887552 351380268 /nfs/dbraw/zinc/38/02/68/351380268.db2.gz JUCLXFPLJNDBJO-UHFFFAOYSA-N 0 0 160.176 1.370 50 0 in-vitro ADAARN OC[C@@H]1CNc2cc(Cl)ccc2O1 16698768 351380292 /nfs/dbraw/zinc/38/02/92/351380292.db2.gz LFQRSXFICPKVRS-ZETCQYMHSA-N 0 0 199.637 1.505 50 0 ADAARN OCCc1cc(F)c(F)cc1F 16698356 351380352 /nfs/dbraw/zinc/38/03/52/351380352.db2.gz KHFXXIXHSGJQOW-UHFFFAOYSA-N 0 0 176.137 1.639 50 0 in-vitro ADAARN c1ccc2cc(-n3cnnn3)ccc2c1 16671307 351380521 /nfs/dbraw/zinc/38/05/21/351380521.db2.gz UMDOSWJUTAZSCW-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN OCCCc1cccc(O)c1 16698018 351380581 /nfs/dbraw/zinc/38/05/81/351380581.db2.gz TVQDIGAZKJXXLX-UHFFFAOYSA-N 0 0 152.193 1.317 50 0 in-vitro ADAARN O=c1ccc(-c2ccc(O)cc2)n[nH]1 16887367 351380629 /nfs/dbraw/zinc/38/06/29/351380629.db2.gz WRLZCIKDGHGUAT-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 in-vitro ADAARN C[C@@H](O)c1ccc(N(C)C)cc1 16892005 351380633 /nfs/dbraw/zinc/38/06/33/351380633.db2.gz BANBVMGOUBOEHA-MRVPVSSYSA-N 0 0 165.236 1.806 50 0 ADAARN Oc1ccc(-c2cncnc2)cc1 16947727 351381126 /nfs/dbraw/zinc/38/11/26/351381126.db2.gz NMRUJAHKZNMADZ-UHFFFAOYSA-N 0 0 172.187 1.849 50 0 ADAARN S=C(Nc1cccnc1)NC1CC1 16957837 351381147 /nfs/dbraw/zinc/38/11/47/351381147.db2.gz WEOFILWTKXUDTO-UHFFFAOYSA-N 0 0 193.275 1.530 50 0 ADAARN O=c1[nH]ccc2sccc12 16972315 351381174 /nfs/dbraw/zinc/38/11/74/351381174.db2.gz DUPNPBCUJHMSFZ-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN CCOCc1ccc(C=O)o1 16942835 351381245 /nfs/dbraw/zinc/38/12/45/351381245.db2.gz CCDRPZFMDMKZSZ-UHFFFAOYSA-N 0 0 154.165 1.629 50 0 ADAARN O=c1[nH]ccc2occc12 16972974 351381379 /nfs/dbraw/zinc/38/13/79/351381379.db2.gz FYNCIYHECMWXPK-UHFFFAOYSA-N 0 0 135.122 1.121 50 0 in-vitro ADAARN S=C(NC1CC1)N1CCCC1 16957735 351381493 /nfs/dbraw/zinc/38/14/93/351381493.db2.gz LCDSTYKOZQNORE-UHFFFAOYSA-N 0 0 170.281 1.119 50 0 ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 16969734 351381567 /nfs/dbraw/zinc/38/15/67/351381567.db2.gz FKZJBAXKHJIQDU-VVULQXIFSA-N 0 0 152.237 1.803 50 0 ADAARN S=C1N=NCN1Cc1ccccc1 16957818 351381615 /nfs/dbraw/zinc/38/16/15/351381615.db2.gz QYEDHVIMYFBPRV-UHFFFAOYSA-N 0 0 191.259 1.615 50 0 ADAARN O=c1ccc2c(O)cccc2[nH]1 16952034 351381642 /nfs/dbraw/zinc/38/16/42/351381642.db2.gz XOXGLLQTNQBDKL-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 in-vitro ADAARN CCO[C@@H]1CCC[C@H](OCC)O1 17014068 351381717 /nfs/dbraw/zinc/38/17/17/351381717.db2.gz BIQXDHHBTSGBPW-DTORHVGOSA-N 0 0 174.240 1.912 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2nc1Cl 17021556 351381758 /nfs/dbraw/zinc/38/17/58/351381758.db2.gz LTHQFFWUHBKRGG-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN CCSc1nnc2n1CCCN2 17173078 351382276 /nfs/dbraw/zinc/38/22/76/351382276.db2.gz ZBBIOJRPZOILII-UHFFFAOYSA-N 0 0 184.268 1.206 50 0 ADAARN O[C@@H]1CC[C@@H]2CCC[C@@H]2C1 17149011 351382372 /nfs/dbraw/zinc/38/23/72/351382372.db2.gz IGRYUSXMPCQPHK-DJLDLDEBSA-N 0 0 140.226 1.948 50 0 in-vitro ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 17284047 351382474 /nfs/dbraw/zinc/38/24/74/351382474.db2.gz FKZJBAXKHJIQDU-JDDHQFAOSA-N 0 0 152.237 1.803 50 0 ADAARN O=c1cc(Cl)c(Cl)n[nH]1 17062759 351382533 /nfs/dbraw/zinc/38/25/33/351382533.db2.gz RWDZPWHMUXKPMN-UHFFFAOYSA-N 0 0 164.979 1.489 50 0 in-vitro ADAARN O=c1cc2c(n[nH]1)-c1ccccc1C2 17126557 351382594 /nfs/dbraw/zinc/38/25/94/351382594.db2.gz HKIUVNSTQVQDJT-UHFFFAOYSA-N 0 0 184.198 1.341 50 0 in-vitro ADAARN OC[C@H]1CCc2ccccc2C1 17314855 351382836 /nfs/dbraw/zinc/38/28/36/351382836.db2.gz WWPWWAHQDTYCPM-VIFPVBQESA-N 0 0 162.232 1.784 50 0 in-vitro ADAARN CCSc1nsc(N)n1 17173608 351382881 /nfs/dbraw/zinc/38/28/81/351382881.db2.gz QUZMBXKLLAANDL-UHFFFAOYSA-N 0 0 161.255 1.232 50 0 in-vitro ADAARN OCCNc1ccc2ccccc2n1 17185881 351382944 /nfs/dbraw/zinc/38/29/44/351382944.db2.gz MFOKDWUAYVSYHN-UHFFFAOYSA-N 0 0 188.230 1.639 50 0 in-vitro ADAARN O=Nc1c2[nH]snc-2ccc1=O 17083460 351383029 /nfs/dbraw/zinc/38/30/29/351383029.db2.gz DXYKSAUWQLXGEV-UHFFFAOYSA-N 0 0 181.176 1.795 50 0 ADAARN CCOc1cc(C)[nH]n1 17058893 351383047 /nfs/dbraw/zinc/38/30/47/351383047.db2.gz HXEKEMXHIRHCED-UHFFFAOYSA-N 0 0 126.159 1.117 50 0 in-vitro ADAARN O=c1ccc2c([nH]1)CCCC2 17379464 351383476 /nfs/dbraw/zinc/38/34/76/351383476.db2.gz SGKURJURKCHGJG-UHFFFAOYSA-N 0 0 149.193 1.254 50 0 in-vitro ADAARN O[C@H](c1cccnc1)C1CC1 17786909 351383556 /nfs/dbraw/zinc/38/35/56/351383556.db2.gz SXBLTZRJXSRDQD-VIFPVBQESA-N 0 0 149.193 1.525 50 0 ADAARN C[C@@H]1CN(c2ccccc2)NC1=O 17989002 351383982 /nfs/dbraw/zinc/38/39/82/351383982.db2.gz ZZEYCGJAYIHIAZ-MRVPVSSYSA-N 0 0 176.219 1.174 50 0 ADAARN O=c1[nH]cnc2cccc(Cl)c12 18055659 351383994 /nfs/dbraw/zinc/38/39/94/351383994.db2.gz ZDPCOXNOQQRKCN-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN CCSc1nnc(N)s1 17744349 351384098 /nfs/dbraw/zinc/38/40/98/351384098.db2.gz VWRHSNKTSSIMGE-UHFFFAOYSA-N 0 0 161.255 1.232 50 0 in-vitro ADAARN CC(C)CC[C@@](C)([NH3+])C(=O)[O-] 17549356 351384117 /nfs/dbraw/zinc/38/41/17/351384117.db2.gz ILSZSJFABKCVAU-MRVPVSSYSA-N 0 0 159.229 1.225 50 0 biogenic,in-vitro ADAARN O[C@H](c1ccccn1)C1CC1 17787005 351384160 /nfs/dbraw/zinc/38/41/60/351384160.db2.gz QDRWKIFFBCXAPX-VIFPVBQESA-N 0 0 149.193 1.525 50 0 in-vitro ADAARN O=Cc1ccncc1C1CC1 17940001 351384163 /nfs/dbraw/zinc/38/41/63/351384163.db2.gz KDYLTSWNWYBRIC-UHFFFAOYSA-N 0 0 147.177 1.772 50 0 ADAARN O[C@H]1CCC[C@@H]2[C@@H]1CCC[C@H]2O 18080696 351384225 /nfs/dbraw/zinc/38/42/25/351384225.db2.gz BABJMFGHXVXNKB-FIRGSJFUSA-N 0 0 170.252 1.308 50 0 ADAARN O=Cc1cc2ccccc2[nH]c1=O 18077215 351384267 /nfs/dbraw/zinc/38/42/67/351384267.db2.gz VWHKEYXRRNSJTN-UHFFFAOYSA-N 0 0 173.171 1.341 50 0 biogenic,in-vitro ADAARN Oc1ccc2[nH]cnc2c1 18543204 351384728 /nfs/dbraw/zinc/38/47/28/351384728.db2.gz KRKSOBREFNTJJY-UHFFFAOYSA-N 0 0 134.138 1.269 50 0 in-vitro ADAARN Oc1ccc2ncoc2c1 18544553 351384760 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Oc1ccn2nccc2c1 18543340 351385146 /nfs/dbraw/zinc/38/51/46/351385146.db2.gz WIKDGUMOUQUAEM-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 ADAARN O=c1ccnc(-c2ccccc2)[nH]1 18101508 351385195 /nfs/dbraw/zinc/38/51/95/351385195.db2.gz JJXBLRJIMBFLMY-UHFFFAOYSA-N 0 0 172.187 1.437 50 0 in-vitro ADAARN Oc1cnc2c(c1)CCC2 18531780 351385428 /nfs/dbraw/zinc/38/54/28/351385428.db2.gz YNIUQNBKOIXVSP-UHFFFAOYSA-N 0 0 135.166 1.276 50 0 ADAARN Oc1ccc2c(c1)COC2 18530132 351385504 /nfs/dbraw/zinc/38/55/04/351385504.db2.gz OMVUEHUKKCOJTN-UHFFFAOYSA-N 0 0 136.150 1.422 50 0 in-vitro ADAARN Oc1ccc2c(c1)NCC2 18530148 351385647 /nfs/dbraw/zinc/38/56/47/351385647.db2.gz JWLQULBRUJIEHY-UHFFFAOYSA-N 0 0 135.166 1.360 50 0 ADAARN OCc1cc(-c2ccccc2)n[nH]1 19045430 351386106 /nfs/dbraw/zinc/38/61/06/351386106.db2.gz QWRIGBFLNPXQDK-UHFFFAOYSA-N 0 0 174.203 1.569 50 0 in-vitro ADAARN C[C@@H]1CN1C(=O)OC(C)(C)C 18671634 351386115 /nfs/dbraw/zinc/38/61/15/351386115.db2.gz VQLIJOWSVJKBFP-VJSCVCEBSA-N 0 0 157.213 1.626 50 0 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/nfs/dbraw/zinc/38/75/68/351387568.db2.gz TWDULYDQIGVEKY-UHFFFAOYSA-N 0 0 149.193 1.920 50 0 in-vitro ADAARN CC(C)C[C@H]1CNC(=O)C1 19091891 351387688 /nfs/dbraw/zinc/38/76/88/351387688.db2.gz GUGXRXLTTHFKHC-SSDOTTSWSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN CC(C)C[C@@H]1CNC(=O)C1 19091888 351387770 /nfs/dbraw/zinc/38/77/70/351387770.db2.gz GUGXRXLTTHFKHC-ZETCQYMHSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN CCOc1nc(N)nc(C)c1CC 19092300 351387835 /nfs/dbraw/zinc/38/78/35/351387835.db2.gz UKWHWWMGNUOABG-UHFFFAOYSA-N 0 0 181.239 1.328 50 0 in-vitro ADAARN OCc1cc(C2CC2)on1 19093098 351387936 /nfs/dbraw/zinc/38/79/36/351387936.db2.gz NUYRQGMZXHHVQB-UHFFFAOYSA-N 0 0 139.154 1.044 50 0 in-vitro ADAARN CCOc1cccnc1N 19092421 351387967 /nfs/dbraw/zinc/38/79/67/351387967.db2.gz ASJVXZBTTFDZDW-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)C1NN 19264588 351388539 /nfs/dbraw/zinc/38/85/39/351388539.db2.gz HLKZZFZTIUYUKX-RNFRBKRXSA-N 0 0 142.246 1.274 50 0 ADAARN C[C@@H]1CCC[C@H](NN)C1 19279984 351388613 /nfs/dbraw/zinc/38/86/13/351388613.db2.gz ONJOXLOHKQZNPH-RQJHMYQMSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN CN(C)C(c1ccccc1)N(C)C 19327547 351389154 /nfs/dbraw/zinc/38/91/54/351389154.db2.gz AWQIHVZFQSNHCZ-UHFFFAOYSA-N 0 0 178.279 1.808 50 0 ADAARN CC(C)CCC(N)=S 19388633 351389418 /nfs/dbraw/zinc/38/94/18/351389418.db2.gz LLPJKXFEWSFTAI-UHFFFAOYSA-N 0 0 131.244 1.709 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@@H]1NN 19391457 351389534 /nfs/dbraw/zinc/38/95/34/351389534.db2.gz HGUXYOWDRGZHTL-RQJHMYQMSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN C[C@@H]1CCCC[C@H]1NN 19391463 351389580 /nfs/dbraw/zinc/38/95/80/351389580.db2.gz HGUXYOWDRGZHTL-RNFRBKRXSA-N 0 0 128.219 1.028 50 0 in-vitro ADAARN CC(C)C[C@H]1[NH2+][C@H](C(=O)[O-])CS1 19438960 351390908 /nfs/dbraw/zinc/39/09/08/351390908.db2.gz JCBJUCIPRGKOCN-BQBZGAKWSA-N 0 0 189.280 1.148 50 0 in-vitro ADAARN CC(C)C[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 19438958 351390947 /nfs/dbraw/zinc/39/09/47/351390947.db2.gz 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ADAARN O[C@@H]1CCc2ccc(F)cc21 19727071 351392860 /nfs/dbraw/zinc/39/28/60/351392860.db2.gz CLUAHEPQMQFYFJ-SECBINFHSA-N 0 0 152.168 1.805 50 0 in-vitro ADAARN OCCCc1cccs1 19729342 351393089 /nfs/dbraw/zinc/39/30/89/351393089.db2.gz BQFZLZCBCSKUPL-UHFFFAOYSA-N 0 0 142.223 1.673 50 0 in-vitro ADAARN O[C@H]1CCc2ccc(F)cc21 19727072 351393116 /nfs/dbraw/zinc/39/31/16/351393116.db2.gz CLUAHEPQMQFYFJ-VIFPVBQESA-N 0 0 152.168 1.805 50 0 in-vitro ADAARN OCCCc1ccc(F)cc1 19729346 351393628 /nfs/dbraw/zinc/39/36/28/351393628.db2.gz PJSWZGHHUVINHR-UHFFFAOYSA-N 0 0 154.184 1.751 50 0 in-vitro ADAARN OCCCc1ccccc1F 19729345 351393666 /nfs/dbraw/zinc/39/36/66/351393666.db2.gz IEKKPRUDKBJNQH-UHFFFAOYSA-N 0 0 154.184 1.751 50 0 in-vitro ADAARN OCCc1c[nH]c2ccc(F)cc12 19772520 351393720 /nfs/dbraw/zinc/39/37/20/351393720.db2.gz MXTYSYXDDDVPBQ-UHFFFAOYSA-N 0 0 179.194 1.842 50 0 in-vitro ADAARN C[C@@H]1CNc2ccccc2O1 19769943 351393849 /nfs/dbraw/zinc/39/38/49/351393849.db2.gz YKPYSZOCOIUSEZ-SSDOTTSWSA-N 0 0 149.193 1.879 50 0 in-vitro ADAARN O=c1[nH]cc(C(F)(F)F)cc1F 19738650 351393948 /nfs/dbraw/zinc/39/39/48/351393948.db2.gz OCURQJAHXGYNOF-UHFFFAOYSA-N 0 0 181.088 1.533 50 0 in-vitro ADAARN OCCCc1ccc2c(c1)OCCO2 19729356 351394173 /nfs/dbraw/zinc/39/41/73/351394173.db2.gz XJXZCFHSWNGZGG-UHFFFAOYSA-N 0 0 194.230 1.383 50 0 ADAARN CC(C)(O)Cc1ccc2c(c1)OCO2 19780395 351394087 /nfs/dbraw/zinc/39/40/87/351394087.db2.gz PBSGUUZLCSVFEC-UHFFFAOYSA-N 0 0 194.230 1.729 50 0 ADAARN C[C@@H]1Oc2ccc(C=O)cc2NC1=O 19755499 351394353 /nfs/dbraw/zinc/39/43/53/351394353.db2.gz HOJDHYZTFHESMH-LURJTMIESA-N 0 0 191.186 1.219 50 0 in-vitro ADAARN CCOc1ncccc1N 19754170 351394487 /nfs/dbraw/zinc/39/44/87/351394487.db2.gz OKSTUZYCGUDGOA-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN C[C@@H]1C(=O)Nc2ccc(N)cc21 19779164 351394586 /nfs/dbraw/zinc/39/45/86/351394586.db2.gz FBGWTLQPDLOENE-YFKPBYRVSA-N 0 0 162.192 1.324 50 0 in-vitro ADAARN CCS(=O)(=O)c1cccc(N)c1 19789025 351395022 /nfs/dbraw/zinc/39/50/22/351395022.db2.gz ZCIQLGLOYPISKI-UHFFFAOYSA-N 0 0 185.248 1.062 50 0 in-vitro ADAARN OCCOc1ccccc1F 19786101 351395238 /nfs/dbraw/zinc/39/52/38/351395238.db2.gz URVPAMCKEWBRNW-UHFFFAOYSA-N 0 0 156.156 1.197 50 0 in-vitro ADAARN CCOc1cc(N)ccn1 19801114 351395241 /nfs/dbraw/zinc/39/52/41/351395241.db2.gz HSPMUFVIWJXJHX-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN OCCN1CCc2ccccc21 19785888 351395272 /nfs/dbraw/zinc/39/52/72/351395272.db2.gz NFJSDRIZSSIBOG-UHFFFAOYSA-N 0 0 163.220 1.041 50 0 in-vitro ADAARN O=Cc1ccc(N2CCCC2)nc1 19850829 351395645 /nfs/dbraw/zinc/39/56/45/351395645.db2.gz FFFAXGTZBUMKTI-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 in-vitro ADAARN CC(C)CNC(=O)c1cccc(O)c1 19837224 351395776 /nfs/dbraw/zinc/39/57/76/351395776.db2.gz NTPHVALNUDTWPU-UHFFFAOYSA-N 0 0 193.246 1.778 50 0 ADAARN CC(C)COC(=O)N1CCC(=O)CC1 19816459 351395799 /nfs/dbraw/zinc/39/57/99/351395799.db2.gz ATSQKZXJCIRCEI-UHFFFAOYSA-N 0 0 199.250 1.444 50 0 in-vitro ADAARN CCOc1cc2c(cc1N)OCCO2 19868932 351395821 /nfs/dbraw/zinc/39/58/21/351395821.db2.gz WRWHLDYPVOTHHP-UHFFFAOYSA-N 0 0 195.218 1.439 50 0 in-vitro ADAARN CCOc1cccc(N)n1 19801062 351395881 /nfs/dbraw/zinc/39/58/81/351395881.db2.gz VRZIITVWIJSXOA-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN CCOc1ccc(N)nc1 19868934 351395901 /nfs/dbraw/zinc/39/59/01/351395901.db2.gz WCKZZIDVKJIEAP-UHFFFAOYSA-N 0 0 138.170 1.063 50 0 in-vitro ADAARN S=c1[nH]c2ccncc2[nH]1 19878153 351397070 /nfs/dbraw/zinc/39/70/70/351397070.db2.gz SCARFFIFMQUARC-UHFFFAOYSA-N 0 0 151.194 1.620 50 0 in-vitro ADAARN CCSc1ccc(N)cn1 19869637 351397085 /nfs/dbraw/zinc/39/70/85/351397085.db2.gz QPNSNROGWGPVOE-UHFFFAOYSA-N 0 0 154.238 1.776 50 0 in-vitro ADAARN OCCCn1cnc2ccccc21 19894609 351397699 /nfs/dbraw/zinc/39/76/99/351397699.db2.gz MCUSVJQHGDUXFV-UHFFFAOYSA-N 0 0 176.219 1.419 50 0 in-vitro ADAARN CC[C@@H](C)Nc1ccc(C(N)=O)cc1 19911694 351397847 /nfs/dbraw/zinc/39/78/47/351397847.db2.gz WOCLOMZGFNLNES-MRVPVSSYSA-N 0 0 192.262 1.996 50 0 in-vitro ADAARN C[C@@H](O)c1ccccc1O 20030879 351398947 /nfs/dbraw/zinc/39/89/47/351398947.db2.gz JVNCFFFHVBWVBR-ZCFIWIBFSA-N 0 0 138.166 1.446 50 0 ADAARN C[C@@H]1CCCC[C@H]1N1C(=O)C=CC1=O 19972264 351399030 /nfs/dbraw/zinc/39/90/30/351399030.db2.gz RLTBRRMSUZLBLA-RKDXNWHRSA-N 0 0 193.246 1.490 50 0 in-vitro ADAARN S=C1NCN(C2CCCCC2)CN1 20028393 351399035 /nfs/dbraw/zinc/39/90/35/351399035.db2.gz NYIFUCGHCMSJJP-UHFFFAOYSA-N 0 0 199.323 1.014 50 0 ADAARN OCCNc1ccc(F)c(F)c1 20050427 351400264 /nfs/dbraw/zinc/40/02/64/351400264.db2.gz XIEUYBCFJIFFAF-UHFFFAOYSA-N 0 0 173.162 1.369 50 0 ADAARN O=Cc1ccc(OCCO)c(F)c1 20079268 351400390 /nfs/dbraw/zinc/40/03/90/351400390.db2.gz LYHLNOPAWIZKPQ-UHFFFAOYSA-N 0 0 184.166 1.009 50 0 ADAARN OCc1ncc(Cl)cc1Cl 30678201 351422484 /nfs/dbraw/zinc/42/24/84/351422484.db2.gz UJLNNNMWIMJFIW-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN CCOc1cccc(CNC(C)=O)c1 20105753 351401089 /nfs/dbraw/zinc/40/10/89/351401089.db2.gz 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CC(C)CC(=O)N[C@@H](C)[C@H]1CCCO1 20468477 351406411 /nfs/dbraw/zinc/40/64/11/351406411.db2.gz AYWDVDWZJPABIB-VHSXEESVSA-N 0 0 199.294 1.716 50 0 ADAARN CC[C@@H](C)NC(=O)CCn1cccn1 20989140 351407053 /nfs/dbraw/zinc/40/70/53/351407053.db2.gz KOOOGKRKSRZIKW-SECBINFHSA-N 0 0 195.266 1.188 50 0 ADAARN c1cn2c(n1)CCCCCC2 21294372 351407114 /nfs/dbraw/zinc/40/71/14/351407114.db2.gz ZUKPJWWZCVPDOI-UHFFFAOYSA-N 0 0 150.225 2.000 50 0 ADAARN c1cncc(-c2ccnc3nncn23)c1 20720820 351407154 /nfs/dbraw/zinc/40/71/54/351407154.db2.gz MQKDPEOPRPIXSB-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN c1ccc(-c2cnc3n2CCNC3)cc1 21300698 351407172 /nfs/dbraw/zinc/40/71/72/351407172.db2.gz LBNUCZQUHKEDBA-UHFFFAOYSA-N 0 0 199.257 1.653 50 0 in-vitro ADAARN O[C@H]1COCc2ccccc21 20972020 351407196 /nfs/dbraw/zinc/40/71/96/351407196.db2.gz IXFIRBDJVKBOFO-VIFPVBQESA-N 0 0 150.177 1.250 50 0 ADAARN OCc1cc(Br)ccn1 21303779 351407225 /nfs/dbraw/zinc/40/72/25/351407225.db2.gz MHVUUSQGWMQSMH-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 ADAARN O[C@@H]1COCc2ccccc21 20972017 351407455 /nfs/dbraw/zinc/40/74/55/351407455.db2.gz IXFIRBDJVKBOFO-SECBINFHSA-N 0 0 150.177 1.250 50 0 ADAARN c1coc(-c2ccnc3nncn23)c1 20745507 351407487 /nfs/dbraw/zinc/40/74/87/351407487.db2.gz RHDWYNCGYOPBSI-UHFFFAOYSA-N 0 0 186.174 1.384 50 0 ADAARN OCc1cncc(Cl)c1 21303204 351407573 /nfs/dbraw/zinc/40/75/73/351407573.db2.gz ALUCWNPKIRQBEF-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN O[C@@H]1CCCc2ccncc21 20971841 351407820 /nfs/dbraw/zinc/40/78/20/351407820.db2.gz UWXHNUMFKYNDOJ-SECBINFHSA-N 0 0 149.193 1.451 50 0 ADAARN COC(=O)c1ncccc1Cl 21303194 351407834 /nfs/dbraw/zinc/40/78/34/351407834.db2.gz QRLHANNSPRAJFN-UHFFFAOYSA-N 0 0 171.583 1.522 50 0 in-vitro ADAARN CCNc1nccc(Cl)n1 21303232 351407856 /nfs/dbraw/zinc/40/78/56/351407856.db2.gz NLTLKKYLBRQLGL-UHFFFAOYSA-N 0 0 157.604 1.562 50 0 ADAARN CNc1nccc(Cl)n1 21303238 351407971 /nfs/dbraw/zinc/40/79/71/351407971.db2.gz UKLSJMPZHKFSQJ-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 in-vitro ADAARN O[C@H]1CCCc2ccncc21 20971844 351407992 /nfs/dbraw/zinc/40/79/92/351407992.db2.gz UWXHNUMFKYNDOJ-VIFPVBQESA-N 0 0 149.193 1.451 50 0 ADAARN CCOc1ccnc(F)c1 21982022 351408336 /nfs/dbraw/zinc/40/83/36/351408336.db2.gz GDBFDUQCZKHTRP-UHFFFAOYSA-N 0 0 141.145 1.619 50 0 in-vitro ADAARN OCc1nc(-c2ccsc2)no1 21951533 351408655 /nfs/dbraw/zinc/40/86/55/351408655.db2.gz HPARLKVFEDBTSJ-UHFFFAOYSA-N 0 0 182.204 1.290 50 0 ADAARN CC(C)CC[NH2+][C@H](C)C(=O)[O-] 21951473 351408706 /nfs/dbraw/zinc/40/87/06/351408706.db2.gz CTQVAKLHSROWRN-SSDOTTSWSA-N 0 0 159.229 1.095 50 0 ADAARN CC(C)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 21952117 351408879 /nfs/dbraw/zinc/40/88/79/351408879.db2.gz QVHGGOLWYJQQLF-VIFPVBQESA-N 0 0 185.267 1.439 50 0 ADAARN CC(C)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 21952115 351408937 /nfs/dbraw/zinc/40/89/37/351408937.db2.gz QVHGGOLWYJQQLF-SECBINFHSA-N 0 0 185.267 1.439 50 0 ADAARN Oc1cnc(F)c(Br)c1 21981944 351408945 /nfs/dbraw/zinc/40/89/45/351408945.db2.gz APZDTSYBPUWQHB-UHFFFAOYSA-N 0 0 191.987 1.689 50 0 ADAARN Oc1cnc(F)c(Cl)c1 21981948 351409169 /nfs/dbraw/zinc/40/91/69/351409169.db2.gz IETLNKVWDZYCPN-UHFFFAOYSA-N 0 0 147.536 1.580 50 0 in-vitro ADAARN CC(C)CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 21952717 351409175 /nfs/dbraw/zinc/40/91/75/351409175.db2.gz FAPIEKZTNYPKHB-JTQLQIEISA-N 0 0 199.294 1.829 50 0 ADAARN O=c1[nH]cc(Cl)cc1F 21981711 351409294 /nfs/dbraw/zinc/40/92/94/351409294.db2.gz AKLNMOLGRGQMFY-UHFFFAOYSA-N 0 0 147.536 1.167 50 0 in-vitro ADAARN CC(C)CC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 21952715 351409272 /nfs/dbraw/zinc/40/92/72/351409272.db2.gz FAPIEKZTNYPKHB-SNVBAGLBSA-N 0 0 199.294 1.829 50 0 ADAARN OCc1ncccc1C(F)(F)F 21985784 351409788 /nfs/dbraw/zinc/40/97/88/351409788.db2.gz OFSPMBJXMICOJB-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN O[C@@H]1CCN(c2ccccc2)C1 21995185 351409923 /nfs/dbraw/zinc/40/99/23/351409923.db2.gz CFOXGLLEGVOLKT-SNVBAGLBSA-N 0 0 163.220 1.258 50 0 in-vitro ADAARN O=Cc1cc(F)cc2c1OCC2 21985393 351410029 /nfs/dbraw/zinc/41/00/29/351410029.db2.gz PSKHGYXPIDMLIX-UHFFFAOYSA-N 0 0 166.151 1.573 50 0 ADAARN O[C@H]1CCN(c2ccccc2)C1 21995188 351410294 /nfs/dbraw/zinc/41/02/94/351410294.db2.gz CFOXGLLEGVOLKT-JTQLQIEISA-N 0 0 163.220 1.258 50 0 in-vitro ADAARN CCOc1cc(C)ncn1 21985857 351410344 /nfs/dbraw/zinc/41/03/44/351410344.db2.gz QLDRYHLVZLBDNF-UHFFFAOYSA-N 0 0 138.170 1.184 50 0 ADAARN O[C@@H]1c2ccccc2C[C@@H]1F 22002828 351410734 /nfs/dbraw/zinc/41/07/34/351410734.db2.gz JIXFNDYGBLPPOR-DTWKUNHWSA-N 0 0 152.168 1.614 50 0 ADAARN CCOc1ocnc1C 22010190 351411066 /nfs/dbraw/zinc/41/10/66/351411066.db2.gz FWPDSAJKWKRRJD-UHFFFAOYSA-N 0 0 127.143 1.382 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)CC2 22013196 351411075 /nfs/dbraw/zinc/41/10/75/351411075.db2.gz OIVKWICRTVJWFO-UHFFFAOYSA-N 0 0 132.162 1.598 50 0 in-vitro ADAARN OC[C@@H]1Cc2ccccc21 22013206 351411085 /nfs/dbraw/zinc/41/10/85/351411085.db2.gz FJVJYFYHZSSACB-QMMMGPOBSA-N 0 0 134.178 1.319 50 0 ADAARN C[C@@H]1C(=O)CCN1Cc1ccccc1 22050997 351411158 /nfs/dbraw/zinc/41/11/58/351411158.db2.gz KQGNDKNHORROII-SNVBAGLBSA-N 0 0 189.258 1.850 50 0 in-vitro ADAARN c1ccc2c(c1)NCN2 22000610 351411230 /nfs/dbraw/zinc/41/12/30/351411230.db2.gz MXMZCLLIUQEKSN-UHFFFAOYSA-N 0 0 120.155 1.482 50 0 ADAARN OC[C@H]1Cc2ccccc21 22013211 351411278 /nfs/dbraw/zinc/41/12/78/351411278.db2.gz FJVJYFYHZSSACB-MRVPVSSYSA-N 0 0 134.178 1.319 50 0 ADAARN OCc1ccc2c(c1)CC2 22013201 351411293 /nfs/dbraw/zinc/41/12/93/351411293.db2.gz JJVAJBCHJBHRNT-UHFFFAOYSA-N 0 0 134.178 1.278 50 0 ADAARN CCOc1nc2sccn2c1C=O 22157567 351411963 /nfs/dbraw/zinc/41/19/63/351411963.db2.gz BMPZBUUWHLTNEI-UHFFFAOYSA-N 0 0 196.231 1.607 50 0 ADAARN O=c1cc[nH]c2nc3ccccc3n12 22126831 351412052 /nfs/dbraw/zinc/41/20/52/351412052.db2.gz JQKQZINMXYVXAF-UHFFFAOYSA-N 0 0 185.186 1.588 50 0 ADAARN c1cn2nc(N3CCCC3)ccc2n1 22115873 351412159 /nfs/dbraw/zinc/41/21/59/351412159.db2.gz DNYHELOFUUVGMB-UHFFFAOYSA-N 0 0 188.234 1.330 50 0 ADAARN OCCC1CCC2(CC1)OCCO2 22112825 351412376 /nfs/dbraw/zinc/41/23/76/351412376.db2.gz TXUGEISFHODXQL-UHFFFAOYSA-N 0 0 186.251 1.302 50 0 in-vitro ADAARN OCCCCO[C@H]1CCCCO1 22066850 351412400 /nfs/dbraw/zinc/41/24/00/351412400.db2.gz MAASHSYTIKTSSQ-VIFPVBQESA-N 0 0 174.240 1.302 50 0 in-vitro ADAARN O=Cc1c[nH]c2cc(=O)ccc-2c1 22124190 351412754 /nfs/dbraw/zinc/41/27/54/351412754.db2.gz WOPDVNKZIDQIEM-UHFFFAOYSA-N 0 0 173.171 1.753 50 0 ADAARN OCc1ccc(C(F)(F)F)cn1 22200556 351413226 /nfs/dbraw/zinc/41/32/26/351413226.db2.gz GVAFEGOUIQFLQH-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN CCOc1cc(N)ccc1OC 22221142 351413261 /nfs/dbraw/zinc/41/32/61/351413261.db2.gz BEFRVRWYSAQETM-UHFFFAOYSA-N 0 0 167.208 1.676 50 0 in-vitro ADAARN CCOc1ccccc1CNC(C)=O 22524034 351413823 /nfs/dbraw/zinc/41/38/23/351413823.db2.gz BJMKLTNBGDDTLM-UHFFFAOYSA-N 0 0 193.246 1.721 50 0 ADAARN CC[C@@H](C)NC(=O)c1coc(C)n1 22606261 351413880 /nfs/dbraw/zinc/41/38/80/351413880.db2.gz LIPGKTGXYUUTLJ-ZCFIWIBFSA-N 0 0 182.223 1.511 50 0 ADAARN c1cncc([C@@H]2NCCn3cccc32)c1 23230343 351414433 /nfs/dbraw/zinc/41/44/33/351414433.db2.gz KXMZMHQFHLBPGF-LBPRGKRZSA-N 0 0 199.257 1.576 50 0 in-vitro ADAARN c1ccc2c(c1)NCCCO2 23670817 351414700 /nfs/dbraw/zinc/41/47/00/351414700.db2.gz HYLJXJSMGIOVIK-UHFFFAOYSA-N 0 0 149.193 1.881 50 0 in-vitro ADAARN c1cnc2c(c1)NCCCN2 23664552 351414788 /nfs/dbraw/zinc/41/47/88/351414788.db2.gz HABVSSGSPKPJIP-UHFFFAOYSA-N 0 0 149.197 1.309 50 0 in-vitro ADAARN c1coc(CN2CCOCC2)c1 23550022 351414814 /nfs/dbraw/zinc/41/48/14/351414814.db2.gz WIRPOZXJJTYZDN-UHFFFAOYSA-N 0 0 167.208 1.112 50 0 ADAARN CCSc1cc(N)ccc1C(N)=O 22862753 351414821 /nfs/dbraw/zinc/41/48/21/351414821.db2.gz SOENBGCLPZAHLI-UHFFFAOYSA-N 0 0 196.275 1.480 50 0 ADAARN c1cncc([C@H]2NCCn3cccc32)c1 23230340 351415037 /nfs/dbraw/zinc/41/50/37/351415037.db2.gz KXMZMHQFHLBPGF-GFCCVEGCSA-N 0 0 199.257 1.576 50 0 in-vitro ADAARN c1cc2c(cn1)CCCO2 24190204 351415926 /nfs/dbraw/zinc/41/59/26/351415926.db2.gz PXFXRVCGZAGBRR-UHFFFAOYSA-N 0 0 135.166 1.407 50 0 in-vitro ADAARN OC[C@@H]1CNc2ccccc21 24319179 351416030 /nfs/dbraw/zinc/41/60/30/351416030.db2.gz LJVFBUDYUADYER-ZETCQYMHSA-N 0 0 149.193 1.188 50 0 in-vitro ADAARN c1cc2c(cn1)NCCC2 24190174 351416144 /nfs/dbraw/zinc/41/61/44/351416144.db2.gz WTPCAAGNXDGCID-UHFFFAOYSA-N 0 0 134.182 1.440 50 0 in-vitro ADAARN c1ncc2c(n1)CCCC2 24190125 351416356 /nfs/dbraw/zinc/41/63/56/351416356.db2.gz SMSHIXOEBWOYJS-UHFFFAOYSA-N 0 0 134.182 1.355 50 0 ADAARN OC[C@H]1CNc2ccccc21 24319184 351416360 /nfs/dbraw/zinc/41/63/60/351416360.db2.gz LJVFBUDYUADYER-SSDOTTSWSA-N 0 0 149.193 1.188 50 0 in-vitro ADAARN Fc1cccc2c1OCCO2 24626508 351416876 /nfs/dbraw/zinc/41/68/76/351416876.db2.gz DRSLFPHWBGATPA-UHFFFAOYSA-N 0 0 154.140 1.597 50 0 ADAARN Fc1cccc2ncncc12 24602356 351416961 /nfs/dbraw/zinc/41/69/61/351416961.db2.gz LUBKAFBSMFSKFD-UHFFFAOYSA-N 0 0 148.140 1.769 50 0 ADAARN O=c1cc[nH]c2c1CCCC2 24624965 351417006 /nfs/dbraw/zinc/41/70/06/351417006.db2.gz ZGJDQLDCBPXGGF-UHFFFAOYSA-N 0 0 149.193 1.254 50 0 in-vitro ADAARN O=Cc1cnc2ccccn12 24551572 351417044 /nfs/dbraw/zinc/41/70/44/351417044.db2.gz KIMZVDLDHKECSU-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN O=Cc1ncn2ccccc12 24728746 351417098 /nfs/dbraw/zinc/41/70/98/351417098.db2.gz FBNBTPDUMOHHFF-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN O=Cc1cnn2c1CCCC2 24721853 351417115 /nfs/dbraw/zinc/41/71/15/351417115.db2.gz CSPINDKIWMCRNX-UHFFFAOYSA-N 0 0 150.181 1.032 50 0 ADAARN O=Cc1ncc2ccccn12 24551398 351417166 /nfs/dbraw/zinc/41/71/66/351417166.db2.gz UFDFAMUXKRGTJE-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN O=Cc1ccn2ccccc12 24728608 351417236 /nfs/dbraw/zinc/41/72/36/351417236.db2.gz YOORKGMSHWFZSX-UHFFFAOYSA-N 0 0 145.161 1.752 50 0 ADAARN c1cn2c(n1)CCCCC2 24532963 351417302 /nfs/dbraw/zinc/41/73/02/351417302.db2.gz MBVCARRYXQUTLF-UHFFFAOYSA-N 0 0 136.198 1.610 50 0 ADAARN O=Cc1c[nH]c2cccnc12 24429342 351417342 /nfs/dbraw/zinc/41/73/42/351417342.db2.gz JDIWXZAFVHTGBQ-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN O=c1[nH]ccc2c1CCCC2 24624473 351417498 /nfs/dbraw/zinc/41/74/98/351417498.db2.gz BSSAYGWMFGXIPF-UHFFFAOYSA-N 0 0 149.193 1.254 50 0 ADAARN O=c1ccc(-c2cccc(F)c2)n[nH]1 26420404 351418046 /nfs/dbraw/zinc/41/80/46/351418046.db2.gz QKEDYBFEPGJXDL-UHFFFAOYSA-N 0 0 190.177 1.576 50 0 ADAARN O[C@H]1CCc2ncccc21 25920511 351418056 /nfs/dbraw/zinc/41/80/56/351418056.db2.gz NIRSJDGVNWIEOA-QMMMGPOBSA-N 0 0 135.166 1.061 50 0 ADAARN O=Cc1cnc(C(F)(F)F)nc1 26423814 351418128 /nfs/dbraw/zinc/41/81/28/351418128.db2.gz GAUDQBASERVUGM-UHFFFAOYSA-N 0 0 176.097 1.308 50 0 in-vitro ADAARN O=c1ccc(-c2ccccc2O)n[nH]1 25724472 351418187 /nfs/dbraw/zinc/41/81/87/351418187.db2.gz ITUVPRZRSCWUPA-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 ADAARN O[C@H]1COc2ccccc21 25922185 351418209 /nfs/dbraw/zinc/41/82/09/351418209.db2.gz KCEBFJYAAKTMFQ-ZETCQYMHSA-N 0 0 136.150 1.112 50 0 ADAARN O[C@@H]1CCc2ncccc21 25920505 351418229 /nfs/dbraw/zinc/41/82/29/351418229.db2.gz NIRSJDGVNWIEOA-MRVPVSSYSA-N 0 0 135.166 1.061 50 0 ADAARN c1cc(-c2c[nH]cn2)ccn1 26270106 351418285 /nfs/dbraw/zinc/41/82/85/351418285.db2.gz AJQQGJNKKDEODG-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN O=c1cc(Cc2ccccc2)nc[nH]1 26420697 351418340 /nfs/dbraw/zinc/41/83/40/351418340.db2.gz JCPZGLWRQNPRGS-UHFFFAOYSA-N 0 0 186.214 1.361 50 0 ADAARN O[C@@H]1CCc2cccnc21 25920689 351418400 /nfs/dbraw/zinc/41/84/00/351418400.db2.gz XLPDFBUFTAWCIB-SSDOTTSWSA-N 0 0 135.166 1.061 50 0 in-vitro ADAARN OCc1cc(-c2ccccc2F)on1 26421011 351418408 /nfs/dbraw/zinc/41/84/08/351418408.db2.gz UDUUQCWLDVLJSH-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 ADAARN OCc1noc2c1CCCC2 24772234 351418453 /nfs/dbraw/zinc/41/84/53/351418453.db2.gz CYPCPJLLNKCLRH-UHFFFAOYSA-N 0 0 153.181 1.046 50 0 in-vitro ADAARN C[C@@H](O)c1ccccc1CO 25722911 351418527 /nfs/dbraw/zinc/41/85/27/351418527.db2.gz XVKYPJPUAOOGBQ-SSDOTTSWSA-N 0 0 152.193 1.232 50 0 in-vitro ADAARN CC(C)CCc1cc(N)n[nH]1 26515476 351419248 /nfs/dbraw/zinc/41/92/48/351419248.db2.gz KAJIUTBTSBVUAT-UHFFFAOYSA-N 0 0 153.229 1.581 50 0 in-vitro ADAARN CC[C@@H](C)c1cc(N)on1 26515351 351419574 /nfs/dbraw/zinc/41/95/74/351419574.db2.gz FTXSQFAXWUMNKU-RXMQYKEDSA-N 0 0 140.186 1.770 50 0 ADAARN O=Cc1cnnn1Cc1ccccc1 26506822 351419647 /nfs/dbraw/zinc/41/96/47/351419647.db2.gz ZDPCHGJCSNRESP-UHFFFAOYSA-N 0 0 187.202 1.139 50 0 in-vitro ADAARN CC(C)CCc1cc(N)on1 26515486 351419773 /nfs/dbraw/zinc/41/97/73/351419773.db2.gz BBYOQBBPCDZPKL-UHFFFAOYSA-N 0 0 154.213 1.845 50 0 in-vitro ADAARN CC(C)CC[NH2+]CCCC(=O)[O-] 26515872 351419792 /nfs/dbraw/zinc/41/97/92/351419792.db2.gz HJNSJTBPIWSDLA-UHFFFAOYSA-N 0 0 173.256 1.487 50 0 in-vitro ADAARN S=c1cc(N2CCCC2)nc[nH]1 26440851 351419858 /nfs/dbraw/zinc/41/98/58/351419858.db2.gz CNXONNHEKCTPAX-UHFFFAOYSA-N 0 0 181.264 1.739 50 0 ADAARN OCC1(c2ccsc2)CCOCC1 28286113 351420534 /nfs/dbraw/zinc/42/05/34/351420534.db2.gz BXDVKVAOTGUUDS-UHFFFAOYSA-N 0 0 198.287 1.789 50 0 ADAARN O=Cc1c2c(cc3c1OCC3)OCC2 26893998 351420879 /nfs/dbraw/zinc/42/08/79/351420879.db2.gz ZAIUECZNMRBIFU-UHFFFAOYSA-N 0 0 190.198 1.369 50 0 ADAARN O=c1[nH]cnc2c(Cl)cccc12 26894419 351421079 /nfs/dbraw/zinc/42/10/79/351421079.db2.gz JWLJDRWZFALRKE-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=c1[nH]cnc2c(F)cccc12 26894415 351421162 /nfs/dbraw/zinc/42/11/62/351421162.db2.gz SMHLOFQPJIEWSB-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN CC(C)(O)CNC(=O)OC(C)(C)C 26898114 351421171 /nfs/dbraw/zinc/42/11/71/351421171.db2.gz QBCNEFPGRLUXLR-UHFFFAOYSA-N 0 0 189.255 1.282 50 0 in-vitro ADAARN OCc1ccncc1Cl 26898627 351421325 /nfs/dbraw/zinc/42/13/25/351421325.db2.gz ZBVHUTXSYWJSFW-UHFFFAOYSA-N 0 0 143.573 1.227 50 0 in-vitro ADAARN Oc1cccc2ocnc12 29865984 351421708 /nfs/dbraw/zinc/42/17/08/351421708.db2.gz MGQPBXGHGXFKJW-UHFFFAOYSA-N 0 0 135.122 1.533 50 0 in-vitro ADAARN OCc1cccc2n[nH]cc12 30677773 351422073 /nfs/dbraw/zinc/42/20/73/351422073.db2.gz LOOWJTAKSUNLSR-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 ADAARN OCc1ccc2c[nH]nc2c1 30677756 351422256 /nfs/dbraw/zinc/42/22/56/351422256.db2.gz WZCQPVLAXQMTJO-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 ADAARN O=c1[nH]ccc2ccoc12 30678632 351422403 /nfs/dbraw/zinc/42/24/03/351422403.db2.gz SHSNAKRNZGOTJL-UHFFFAOYSA-N 0 0 135.122 1.121 50 0 ADAARN OCc1cccc2c[nH]nc12 30677745 351422524 /nfs/dbraw/zinc/42/25/24/351422524.db2.gz CDFSPQVWOQHSMO-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN OCc1nc(-c2ccccc2)no1 29866008 351422579 /nfs/dbraw/zinc/42/25/79/351422579.db2.gz NOIRXFZFSPXHIM-UHFFFAOYSA-N 0 0 176.175 1.229 50 0 in-vitro ADAARN OCc1ccc2nccnc2c1 30677878 351422641 /nfs/dbraw/zinc/42/26/41/351422641.db2.gz PNAADFVYDHLFHT-UHFFFAOYSA-N 0 0 160.176 1.122 50 0 in-vitro ADAARN c1cncc([C@@H]2NCCS2)c1 31391994 351422867 /nfs/dbraw/zinc/42/28/67/351422867.db2.gz SMYGUEYUDFIZCL-MRVPVSSYSA-N 0 0 166.249 1.417 50 0 ADAARN c1ccc([C@H]2NCCS2)nc1 31391998 351422952 /nfs/dbraw/zinc/42/29/52/351422952.db2.gz VQRXHIVVUXYAFH-QMMMGPOBSA-N 0 0 166.249 1.417 50 0 ADAARN c1ccc([C@@H]2NCCS2)nc1 31392002 351423000 /nfs/dbraw/zinc/42/30/00/351423000.db2.gz VQRXHIVVUXYAFH-MRVPVSSYSA-N 0 0 166.249 1.417 50 0 ADAARN O[C@@H]1CCCC[C@@H]2C[C@@H]2C1 31740234 351423038 /nfs/dbraw/zinc/42/30/38/351423038.db2.gz QJMJBUPHCZLSSU-IWSPIJDZSA-N 0 0 140.226 1.948 50 0 ADAARN O[C@H]1CCCC[C@@H]2C[C@@H]2C1 31740239 351423443 /nfs/dbraw/zinc/42/34/43/351423443.db2.gz QJMJBUPHCZLSSU-HLTSFMKQSA-N 0 0 140.226 1.948 50 0 ADAARN OCCc1noc2ccccc12 31887469 351423453 /nfs/dbraw/zinc/42/34/53/351423453.db2.gz CYKKOJQAYUCNGO-UHFFFAOYSA-N 0 0 163.176 1.363 50 0 in-vitro ADAARN c1cc(-c2ccnc3ccnn23)ccn1 31819258 351423535 /nfs/dbraw/zinc/42/35/35/351423535.db2.gz YJZHHICVTAINDP-UHFFFAOYSA-N 0 0 196.213 1.791 50 0 ADAARN c1ccc([C@H]2CN2)cc1 31687182 351423596 /nfs/dbraw/zinc/42/35/96/351423596.db2.gz GBIKLFWSUVVUKT-MRVPVSSYSA-N 0 0 119.167 1.331 50 0 in-vitro ADAARN O=c1[nH]c2cccc3c2n1CCC3 32006738 351424462 /nfs/dbraw/zinc/42/44/62/351424462.db2.gz JAUCRHRLZUYTIB-UHFFFAOYSA-N 0 0 174.203 1.276 50 0 in-vitro ADAARN CC(C)(O)CNc1ccccc1 32006346 351424743 /nfs/dbraw/zinc/42/47/43/351424743.db2.gz OSKPKPZPYWJEPV-UHFFFAOYSA-N 0 0 165.236 1.869 50 0 ADAARN C[C@@H](O)c1cnc2ccccn12 31935508 351424844 /nfs/dbraw/zinc/42/48/44/351424844.db2.gz JUVJDDJICZFPNX-SSDOTTSWSA-N 0 0 162.192 1.388 50 0 in-vitro ADAARN OCc1csc(-c2ccncc2)n1 32008523 351425352 /nfs/dbraw/zinc/42/53/52/351425352.db2.gz HTBKSSGNHZFUDD-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 ADAARN O=c1cc[nH]c2c(F)c(F)ccc12 32099934 351425365 /nfs/dbraw/zinc/42/53/65/351425365.db2.gz FCMOETXRLDHWLW-UHFFFAOYSA-N 0 0 181.141 1.806 50 0 in-vitro ADAARN O=c1cc[nH]c2c(F)ccc(F)c12 32099933 351425429 /nfs/dbraw/zinc/42/54/29/351425429.db2.gz YQQXQAYFERRWTG-UHFFFAOYSA-N 0 0 181.141 1.806 50 0 in-vitro ADAARN OCc1csc(-c2ccccn2)n1 32008521 351425507 /nfs/dbraw/zinc/42/55/07/351425507.db2.gz SVDAGPDUMJCEPH-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 in-vitro ADAARN CC(C)CCC1=C(O)CCC1=O 32136223 351425618 /nfs/dbraw/zinc/42/56/18/351425618.db2.gz TYOWQTJGWOMCML-UHFFFAOYSA-N 0 0 168.236 1.971 50 0 ADAARN CC(C)CCOCCO 32164664 351426459 /nfs/dbraw/zinc/42/64/59/351426459.db2.gz NCHBYORVPVDWBJ-UHFFFAOYSA-N 0 0 132.203 1.041 50 0 in-vitro ADAARN OCC1(c2ccccc2)CC1 32152378 351426624 /nfs/dbraw/zinc/42/66/24/351426624.db2.gz APALRPYIDIBHQN-UHFFFAOYSA-N 0 0 148.205 1.711 50 0 in-vitro ADAARN c1cc2scnc2cn1 32174008 351426722 /nfs/dbraw/zinc/42/67/22/351426722.db2.gz FIPLAFRCDDWERW-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN FC(F)(F)c1ncc[nH]1 32174011 351426760 /nfs/dbraw/zinc/42/67/60/351426760.db2.gz KJMXVHBTWJSSBL-UHFFFAOYSA-N 0 0 136.076 1.429 50 0 ADAARN CCOc1nc2ccccc2[nH]1 32171194 351426771 /nfs/dbraw/zinc/42/67/71/351426771.db2.gz XWXQEBMBBDIGOQ-UHFFFAOYSA-N 0 0 162.192 1.962 50 0 ADAARN C[C@@H]1C(=O)CC[C@H]1C 32175901 351426788 /nfs/dbraw/zinc/42/67/88/351426788.db2.gz NHHSVMBOTBXSFH-RITPCOANSA-N 0 0 112.172 1.622 50 0 ADAARN c1nc2c(s1)CCC2 32152519 351426834 /nfs/dbraw/zinc/42/68/34/351426834.db2.gz QCCKBDNIBZPFCH-UHFFFAOYSA-N 0 0 125.196 1.632 50 0 in-vitro ADAARN C[C@H]1CCC(=O)CS1 32174959 351426877 /nfs/dbraw/zinc/42/68/77/351426877.db2.gz GKSBXEZXFKWXMU-YFKPBYRVSA-N 0 0 130.212 1.471 50 0 ADAARN C[C@@H]1CCC(=O)CS1 32174955 351426950 /nfs/dbraw/zinc/42/69/50/351426950.db2.gz GKSBXEZXFKWXMU-RXMQYKEDSA-N 0 0 130.212 1.471 50 0 ADAARN O[C@H]1CCc2c(F)ccc(F)c21 32208683 351427359 /nfs/dbraw/zinc/42/73/59/351427359.db2.gz RZXSYFQBZXUXMP-QMMMGPOBSA-N 0 0 170.158 1.944 50 0 ADAARN O=Cc1cccc(O)c1F 32179814 351427373 /nfs/dbraw/zinc/42/73/73/351427373.db2.gz JHPNLGYUKQTWHN-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 in-vitro ADAARN CCSC(=O)CC(C)=O 32190589 351427396 /nfs/dbraw/zinc/42/73/96/351427396.db2.gz OMERQNHZTBWLMZ-UHFFFAOYSA-N 0 0 146.211 1.245 50 0 ADAARN C[C@@H]1CC(=O)c2ccccc2[S@@]1=O 32191496 351427409 /nfs/dbraw/zinc/42/74/09/351427409.db2.gz UBTQFXYAEHTTCH-UHLUBPPHSA-N 0 0 194.255 1.769 50 0 ADAARN OC[C@@H]1CC[C@]2(CCCCO2)O1 32180514 351427439 /nfs/dbraw/zinc/42/74/39/351427439.db2.gz IFLBNNFVGHJPRK-IUCAKERBSA-N 0 0 172.224 1.055 50 0 biogenic ADAARN c1ccc(Cc2nnc[nH]2)cc1 32198207 351427490 /nfs/dbraw/zinc/42/74/90/351427490.db2.gz VZEAUAKJULSHNO-UHFFFAOYSA-N 0 0 159.192 1.396 50 0 in-vitro ADAARN O=c1ccc2cnc[nH]c-2c1 32188977 351427575 /nfs/dbraw/zinc/42/75/75/351427575.db2.gz BWDCBBZUYJDNJZ-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 ADAARN CNc1ccc(N(C)C)cc1 32190450 351427751 /nfs/dbraw/zinc/42/77/51/351427751.db2.gz AWXUBHMURFEJMY-UHFFFAOYSA-N 0 0 150.225 1.794 50 0 in-vitro ADAARN OC[C@H]1CC[C@@]2(CCCCO2)O1 32180511 351427781 /nfs/dbraw/zinc/42/77/81/351427781.db2.gz IFLBNNFVGHJPRK-RKDXNWHRSA-N 0 0 172.224 1.055 50 0 biogenic ADAARN O=Cc1ccc(F)c(O)c1 32179820 351427813 /nfs/dbraw/zinc/42/78/13/351427813.db2.gz DOULGHINSFURSM-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 in-vitro ADAARN OC[C@H]1CC[C@]2(CCCCO2)O1 32180517 351427865 /nfs/dbraw/zinc/42/78/65/351427865.db2.gz IFLBNNFVGHJPRK-BDAKNGLRSA-N 0 0 172.224 1.055 50 0 biogenic ADAARN OC[C@@H]1CC[C@@]2(CCCCO2)O1 32180508 351427921 /nfs/dbraw/zinc/42/79/21/351427921.db2.gz IFLBNNFVGHJPRK-DTWKUNHWSA-N 0 0 172.224 1.055 50 0 biogenic ADAARN C[C@@H]1CC(=O)c2ccccc2[S@]1=O 32191500 351427953 /nfs/dbraw/zinc/42/79/53/351427953.db2.gz UBTQFXYAEHTTCH-FUXBKTLASA-N 0 0 194.255 1.769 50 0 ADAARN c1cnn([C@H]2CCCCO2)c1 33359464 351429800 /nfs/dbraw/zinc/42/98/00/351429800.db2.gz IMZWSOSYNFVECD-MRVPVSSYSA-N 0 0 152.197 1.582 50 0 in-vitro ADAARN CC(C)=C[C@@H]1[C@H](C(N)=O)C1(C)C 32850706 351428373 /nfs/dbraw/zinc/42/83/73/351428373.db2.gz GFXSLQNAAAQQSB-HTQZYQBOSA-N 0 0 167.252 1.710 50 0 ADAARN CC(C)CCNC(=O)n1ccnc1 32628634 351428389 /nfs/dbraw/zinc/42/83/89/351428389.db2.gz CFWDJKFFGKBZIH-UHFFFAOYSA-N 0 0 181.239 1.487 50 0 ADAARN CC(C)C(=O)NC1CCC(O)CC1 32668043 351428703 /nfs/dbraw/zinc/42/87/03/351428703.db2.gz WYUDGBPGXYVNKA-UHFFFAOYSA-N 0 0 185.267 1.062 50 0 ADAARN CC(C)CNC(=O)c1ccoc1 32841546 351428615 /nfs/dbraw/zinc/42/86/15/351428615.db2.gz NNZIOVMKDAMCLY-UHFFFAOYSA-N 0 0 167.208 1.665 50 0 ADAARN CC(C)CNC(=O)NC1CC1 32843697 351428650 /nfs/dbraw/zinc/42/86/50/351428650.db2.gz YNMGFGQWWAGYNJ-UHFFFAOYSA-N 0 0 156.229 1.104 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)NCC1CC1 32906080 351428713 /nfs/dbraw/zinc/42/87/13/351428713.db2.gz UUVWHGLSZKMGAN-HTRCEHHLSA-N 0 0 153.225 1.169 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)Nc1ccncc1 32732236 351428826 /nfs/dbraw/zinc/42/88/26/351428826.db2.gz NMDUCXOHBJSPDE-APPZFPTMSA-N 0 0 176.219 1.676 50 0 ADAARN CC[C@@H](C)NC(=O)c1cccc(C)n1 32909030 351428904 /nfs/dbraw/zinc/42/89/04/351428904.db2.gz VVRVWNIKSTZFLS-MRVPVSSYSA-N 0 0 192.262 1.918 50 0 ADAARN CC(C)CNC(=O)n1ccnc1 32628598 351428915 /nfs/dbraw/zinc/42/89/15/351428915.db2.gz WJTQGNRVNGDPSW-UHFFFAOYSA-N 0 0 167.212 1.097 50 0 ADAARN CC[C@@H](C)NC(=O)n1ccnc1 32628580 351429007 /nfs/dbraw/zinc/42/90/07/351429007.db2.gz GOFWVPSSZBHFKW-SSDOTTSWSA-N 0 0 167.212 1.239 50 0 ADAARN CC[C@@H](C)NC(=O)c1ccc(C)n1C 32873706 351429067 /nfs/dbraw/zinc/42/90/67/351429067.db2.gz JDPODNNCUAUMOZ-MRVPVSSYSA-N 0 0 194.278 1.862 50 0 ADAARN OCc1cn2cc(Cl)ccc2n1 32911314 351429097 /nfs/dbraw/zinc/42/90/97/351429097.db2.gz NBOXKWPAFWOANI-UHFFFAOYSA-N 0 0 182.610 1.480 50 0 in-vitro ADAARN c1ccc2c(-n3cnnc3)ncnc2c1 32908985 351429119 /nfs/dbraw/zinc/42/91/19/351429119.db2.gz KIHYDEGQWLKYNE-UHFFFAOYSA-N 0 0 197.201 1.211 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)NCC1CC1 32906078 351429136 /nfs/dbraw/zinc/42/91/36/351429136.db2.gz UUVWHGLSZKMGAN-SVRRBLITSA-N 0 0 153.225 1.169 50 0 ADAARN CC(C)=C[C@H]1[C@@H](C(N)=O)C1(C)C 32850705 351429155 /nfs/dbraw/zinc/42/91/55/351429155.db2.gz GFXSLQNAAAQQSB-YUMQZZPRSA-N 0 0 167.252 1.710 50 0 ADAARN C[C@@H]1C[C@H]1C(=O)Nc1ccncc1 32732241 351429180 /nfs/dbraw/zinc/42/91/80/351429180.db2.gz NMDUCXOHBJSPDE-VXNVDRBHSA-N 0 0 176.219 1.676 50 0 ADAARN O=c1ccc2c(O)cc[nH]c-2c1 32627342 351429212 /nfs/dbraw/zinc/42/92/12/351429212.db2.gz VJOPQSBUEFGOSD-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN O=Cc1ccc2c(=O)[nH]ccc2c1 32914927 351429727 /nfs/dbraw/zinc/42/97/27/351429727.db2.gz FWCONIZGDSZDBD-UHFFFAOYSA-N 0 0 173.171 1.341 50 0 ADAARN O=c1[nH]ccc2ccc(O)cc12 32914912 351429839 /nfs/dbraw/zinc/42/98/39/351429839.db2.gz JCSSLGUHFFFJRW-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN C[C@@H]1CCCN(c2nnc(N)s2)C1 33413688 351429860 /nfs/dbraw/zinc/42/98/60/351429860.db2.gz QNJGKWHCNPFPQO-ZCFIWIBFSA-N 0 0 198.295 1.357 50 0 ADAARN c1cnn([C@@H]2CCCCO2)c1 33359463 351429889 /nfs/dbraw/zinc/42/98/89/351429889.db2.gz IMZWSOSYNFVECD-QMMMGPOBSA-N 0 0 152.197 1.582 50 0 in-vitro ADAARN C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1 32975553 351429934 /nfs/dbraw/zinc/42/99/34/351429934.db2.gz DBMVYOYQBDNAID-KOLCDFICSA-N 0 0 189.258 1.959 50 0 ADAARN O[C@H]1CCc2ccc(Cl)nc21 32915204 351429975 /nfs/dbraw/zinc/42/99/75/351429975.db2.gz XZVGQEYEEUNMQM-LURJTMIESA-N 0 0 169.611 1.715 50 0 ADAARN CC(C)C(=O)N[C@H](C)c1ccccn1 32973739 351429981 /nfs/dbraw/zinc/42/99/81/351429981.db2.gz DIIDWZHBCMNSEC-SECBINFHSA-N 0 0 192.262 1.915 50 0 ADAARN O=c1[nH]ccc2c(F)cccc12 33358954 351429992 /nfs/dbraw/zinc/42/99/92/351429992.db2.gz OIWXBOQZFZCUPA-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN O=Cc1c(F)cnc(F)c1F 33369614 351430012 /nfs/dbraw/zinc/43/00/12/351430012.db2.gz WKAJBRZTHRZEAU-UHFFFAOYSA-N 0 0 161.082 1.311 50 0 ADAARN CC(C)C(=O)N[C@@H](C)c1ccccn1 32973737 351430058 /nfs/dbraw/zinc/43/00/58/351430058.db2.gz DIIDWZHBCMNSEC-VIFPVBQESA-N 0 0 192.262 1.915 50 0 ADAARN CC(C)CC(=O)NC1CCC(O)CC1 33028113 351430083 /nfs/dbraw/zinc/43/00/83/351430083.db2.gz HNHAXEWVIRXYRL-UHFFFAOYSA-N 0 0 199.294 1.452 50 0 ADAARN CCOc1ccc(/C=C/C(N)=O)cc1 33432823 351430093 /nfs/dbraw/zinc/43/00/93/351430093.db2.gz HCJZZMMISOVVGX-VMPITWQZSA-N 0 0 191.230 1.584 50 0 ADAARN CCOc1c(OC)cccc1C(N)=O 33432888 351430100 /nfs/dbraw/zinc/43/01/00/351430100.db2.gz HZOUGAKDMBPCNE-UHFFFAOYSA-N 0 0 195.218 1.193 50 0 ADAARN O[C@@H]1CCc2ccc(Cl)nc21 32915202 351430108 /nfs/dbraw/zinc/43/01/08/351430108.db2.gz XZVGQEYEEUNMQM-ZCFIWIBFSA-N 0 0 169.611 1.715 50 0 ADAARN O=[N+]([O-])/C=C/c1ccncc1 33286373 351430114 /nfs/dbraw/zinc/43/01/14/351430114.db2.gz MUHDOWRKJXJUNC-ZZXKWVIFSA-N 0 0 150.137 1.329 50 0 in-vitro ADAARN CC(C)C(=O)N[C@H](C)c1ccncc1 32978334 351430322 /nfs/dbraw/zinc/43/03/22/351430322.db2.gz TVKHKXBUOXFFHZ-SECBINFHSA-N 0 0 192.262 1.915 50 0 ADAARN O=c1ccc(-c2ccsc2)n[nH]1 32917144 351430167 /nfs/dbraw/zinc/43/01/67/351430167.db2.gz USSZYBGSHQIXSX-UHFFFAOYSA-N 0 0 178.216 1.498 50 0 ADAARN CC(C)(Oc1ccccc1)C(N)=O 33432753 351430174 /nfs/dbraw/zinc/43/01/74/351430174.db2.gz JKUNYOVTULTVIA-UHFFFAOYSA-N 0 0 179.219 1.329 50 0 ADAARN O=Cc1ccc2ncncc2c1 32915188 351430239 /nfs/dbraw/zinc/43/02/39/351430239.db2.gz HGIYUCGNFWTGMD-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 ADAARN CC(C)CNC(=O)[C@H]1C[C@H]1C 33027042 351430254 /nfs/dbraw/zinc/43/02/54/351430254.db2.gz LQOVSBNWDFNXJS-SFYZADRCSA-N 0 0 155.241 1.415 50 0 ADAARN CC(C)C(=O)N[C@@H](C)c1ccncc1 32978332 351430384 /nfs/dbraw/zinc/43/03/84/351430384.db2.gz TVKHKXBUOXFFHZ-VIFPVBQESA-N 0 0 192.262 1.915 50 0 ADAARN O=c1[nH]ccc2cc(O)ccc12 33358961 351430397 /nfs/dbraw/zinc/43/03/97/351430397.db2.gz GCJZYOIXXVVQKC-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN CC(C)CNC(=O)[C@H]1C[C@@H]1C 33027038 351430439 /nfs/dbraw/zinc/43/04/39/351430439.db2.gz LQOVSBNWDFNXJS-YUMQZZPRSA-N 0 0 155.241 1.415 50 0 ADAARN CCOc1ccc(CCC(N)=O)cc1 33432868 351430525 /nfs/dbraw/zinc/43/05/25/351430525.db2.gz UYJFILVKSCDOLB-UHFFFAOYSA-N 0 0 193.246 1.503 50 0 ADAARN O=c1ccc2ncc(Cl)cc2[nH]1 32915097 351430542 /nfs/dbraw/zinc/43/05/42/351430542.db2.gz BDVFBZWLRLNTSH-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN Cc1cc(N)cc(O)c1 33606659 351431015 /nfs/dbraw/zinc/43/10/15/351431015.db2.gz NCUABBHFJSFKOJ-UHFFFAOYSA-N 0 0 123.155 1.283 50 0 in-vitro ADAARN CC(C)C[C@@H]1C[C@@](C)(O)CCO1 33605215 351431134 /nfs/dbraw/zinc/43/11/34/351431134.db2.gz YVSNOTITPICPTB-ZJUUUORDSA-N 0 0 172.268 1.963 50 0 ADAARN O[C@H]1CCOc2c(F)cccc21 33494994 351431222 /nfs/dbraw/zinc/43/12/22/351431222.db2.gz WQHKECFCIGOLGN-QMMMGPOBSA-N 0 0 168.167 1.642 50 0 ADAARN CC(C)c1nc(Br)no1 33834948 351432121 /nfs/dbraw/zinc/43/21/21/351432121.db2.gz WIDCHCHGUKABLQ-UHFFFAOYSA-N 0 0 191.028 1.956 50 0 in-vitro ADAARN O=C1Nc2ccccc2C1(F)F 33834791 351432264 /nfs/dbraw/zinc/43/22/64/351432264.db2.gz AORVPBLZSJVLCI-UHFFFAOYSA-N 0 0 169.130 1.731 50 0 in-vitro ADAARN OCc1nnc(-c2ccccc2)o1 33823613 351432398 /nfs/dbraw/zinc/43/23/98/351432398.db2.gz PZJYBNBHJONRLK-UHFFFAOYSA-N 0 0 176.175 1.229 50 0 in-vitro ADAARN O[C@H]1C=C(Br)CCC1 33836310 351432419 /nfs/dbraw/zinc/43/24/19/351432419.db2.gz XJHMYRCTYQIWSO-ZCFIWIBFSA-N 0 0 177.041 1.810 50 0 ADAARN C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@@H](C1)[C@@]23O 33889424 351432639 /nfs/dbraw/zinc/43/26/39/351432639.db2.gz SOIISBQQYAGDKM-RHXIMWGOSA-N 0 0 194.230 1.019 50 0 biogenic ADAARN CC(C)CC1(C)CC(=O)NC(=O)C1 33755140 351432692 /nfs/dbraw/zinc/43/26/92/351432692.db2.gz CXEDDPDGICQBFN-UHFFFAOYSA-N 0 0 183.251 1.475 50 0 in-vitro ADAARN C[C@@]1(C(N)=O)CC=CCC1 33864585 351432802 /nfs/dbraw/zinc/43/28/02/351432802.db2.gz QLTVNOWJTFRSSC-MRVPVSSYSA-N 0 0 139.198 1.218 50 0 in-vitro ADAARN Brc1noc(C2CC2)n1 33834951 351432904 /nfs/dbraw/zinc/43/29/04/351432904.db2.gz SKWIAZWIYKVAIP-UHFFFAOYSA-N 0 0 189.012 1.710 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H]([C@H]([NH3+])C(=O)[O-])C1 34016863 351433340 /nfs/dbraw/zinc/43/33/40/351433340.db2.gz JXKLPTPNYNKUDP-CSMHCCOUSA-N 0 0 171.240 1.225 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H]([C@H]([NH3+])C(=O)[O-])C1 34016865 351433346 /nfs/dbraw/zinc/43/33/46/351433346.db2.gz JXKLPTPNYNKUDP-PRJMDXOYSA-N 0 0 171.240 1.225 50 0 in-vitro ADAARN CCSc1nnc(NC)s1 33986559 351433451 /nfs/dbraw/zinc/43/34/51/351433451.db2.gz TVHNTVGLNZZCBS-UHFFFAOYSA-N 0 0 175.282 1.692 50 0 ADAARN C[C@@H](O)c1nccs1 34060364 351433570 /nfs/dbraw/zinc/43/35/70/351433570.db2.gz YTYLXXDUJXUJJJ-SCSAIBSYSA-N 0 0 129.184 1.196 50 0 in-vitro ADAARN c1cn2c(n1)CCCC2 34060345 351433648 /nfs/dbraw/zinc/43/36/48/351433648.db2.gz PPRGXYWEHFENBY-UHFFFAOYSA-N 0 0 122.171 1.219 50 0 in-vitro ADAARN O=c1ccc2cc(F)ccc2[nH]1 33975205 351433676 /nfs/dbraw/zinc/43/36/76/351433676.db2.gz CJVMYPHDEMEFEM-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN O=Cc1nccn1-c1ccccc1 33947614 351433694 /nfs/dbraw/zinc/43/36/94/351433694.db2.gz VJDRBJPZIHUDNE-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN C[C@@H]1CC[C@@](C[NH3+])(CC(=O)[O-])C1 33961503 351433722 /nfs/dbraw/zinc/43/37/22/351433722.db2.gz HYVKVSAZCPKHDV-APPZFPTMSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN C[C@@H]1CC[C@](C[NH3+])(CC(=O)[O-])C1 33961501 351433865 /nfs/dbraw/zinc/43/38/65/351433865.db2.gz HYVKVSAZCPKHDV-VXNVDRBHSA-N 0 0 171.240 1.226 50 0 in-vitro ADAARN OCC(F)(F)c1ccccc1 33961450 351433873 /nfs/dbraw/zinc/43/38/73/351433873.db2.gz XKGODUKBPIRBOF-UHFFFAOYSA-N 0 0 158.147 1.771 50 0 in-vitro ADAARN OCCNc1nc2ccccc2o1 34060849 351434033 /nfs/dbraw/zinc/43/40/33/351434033.db2.gz PPBNFUWGFXLQBB-UHFFFAOYSA-N 0 0 178.191 1.232 50 0 ADAARN C[C@@H]1CC(=O)c2c(O)cc(O)cc2N1 34065043 351434095 /nfs/dbraw/zinc/43/40/95/351434095.db2.gz BNEPFPNDLPNULY-RXMQYKEDSA-N 0 0 193.202 1.485 50 0 ADAARN CCOc1cc(C)nn1C 33945531 351434108 /nfs/dbraw/zinc/43/41/08/351434108.db2.gz ULDYZKNULMCCIL-UHFFFAOYSA-N 0 0 140.186 1.127 50 0 ADAARN CCOc1cccc(C)c1N 34068288 351434390 /nfs/dbraw/zinc/43/43/90/351434390.db2.gz YDPXZINXUVCZKH-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 ADAARN c1ccc(COn2cccn2)cc1 34115605 351434686 /nfs/dbraw/zinc/43/46/86/351434686.db2.gz XQEPQBYKPDAGIZ-UHFFFAOYSA-N 0 0 174.203 1.512 50 0 ADAARN OCCCc1ccoc1 34079302 351434813 /nfs/dbraw/zinc/43/48/13/351434813.db2.gz RLUBZTKNAMMEGF-UHFFFAOYSA-N 0 0 126.155 1.205 50 0 ADAARN c1cn(C2CC2)cn1 34115111 351434828 /nfs/dbraw/zinc/43/48/28/351434828.db2.gz LMUSCNPAUSJVDG-UHFFFAOYSA-N 0 0 108.144 1.218 50 0 in-vitro ADAARN O=Cc1cc2c(cc1O)CCO2 34090563 351434963 /nfs/dbraw/zinc/43/49/63/351434963.db2.gz LJJCYCHRQDSXSG-UHFFFAOYSA-N 0 0 164.160 1.140 50 0 ADAARN C[C@@H](O)c1cncs1 34122630 351435630 /nfs/dbraw/zinc/43/56/30/351435630.db2.gz KGTHTAOYPYNCFX-SCSAIBSYSA-N 0 0 129.184 1.196 50 0 in-vitro ADAARN C[C@@H](O)c1cscn1 34122626 351435733 /nfs/dbraw/zinc/43/57/33/351435733.db2.gz DYKKXJKGYIHJGV-SCSAIBSYSA-N 0 0 129.184 1.196 50 0 in-vitro ADAARN O=c1[nH]ccn1-c1ccc(Cl)cc1 34120280 351435749 /nfs/dbraw/zinc/43/57/49/351435749.db2.gz ZJEUTBPRMMQJLK-UHFFFAOYSA-N 0 0 194.621 1.819 50 0 ADAARN O[C@H](c1ccccn1)C(F)(F)F 34140443 351435837 /nfs/dbraw/zinc/43/58/37/351435837.db2.gz BWVJLWLTQVSWDW-ZCFIWIBFSA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN c1cc2c3c(ccc2[nH]1)OCCO3 34129873 351435921 /nfs/dbraw/zinc/43/59/21/351435921.db2.gz IUAUCKUPPITNHN-UHFFFAOYSA-N 0 0 175.187 1.939 50 0 ADAARN OCCn1ccc2ccccc21 34139782 351436088 /nfs/dbraw/zinc/43/60/88/351436088.db2.gz MWUVMGYIPOWLAH-UHFFFAOYSA-N 0 0 161.204 1.634 50 0 in-vitro ADAARN OC[C@@]12CC=CC[C@@]1(CO)CCCC2 34195573 351436475 /nfs/dbraw/zinc/43/64/75/351436475.db2.gz JHWRQMMJOMOURG-RYUDHWBXSA-N 0 0 196.290 1.868 50 0 ADAARN O=Cc1ccc(-n2ccnc2)nc1 34212066 351436552 /nfs/dbraw/zinc/43/65/52/351436552.db2.gz GMCHSEPOEYRTQA-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN OCc1ncccc1Br 34206838 351436617 /nfs/dbraw/zinc/43/66/17/351436617.db2.gz FTTLCYCJDYIEFO-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN OCc1c[nH]c(-c2ccc(F)cc2)n1 34216593 351436658 /nfs/dbraw/zinc/43/66/58/351436658.db2.gz VSSRQWLMZUGXRC-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 in-vitro ADAARN c1ncn2c1CCCC2 34245718 351436704 /nfs/dbraw/zinc/43/67/04/351436704.db2.gz FYDYYNBALSEMHM-UHFFFAOYSA-N 0 0 122.171 1.219 50 0 in-vitro ADAARN O[C@@H](Cn1cncn1)c1ccccc1 34179986 351436769 /nfs/dbraw/zinc/43/67/69/351436769.db2.gz OUDWJLTZCWFWJV-JTQLQIEISA-N 0 0 189.218 1.012 50 0 in-vitro ADAARN OC[C@]12CC=CC[C@]1(CO)CCCC2 34195572 351436784 /nfs/dbraw/zinc/43/67/84/351436784.db2.gz JHWRQMMJOMOURG-VXGBXAGGSA-N 0 0 196.290 1.868 50 0 ADAARN OCC[C@@H]1CC1(F)F 34264317 351436811 /nfs/dbraw/zinc/43/68/11/351436811.db2.gz JQUVNIOCBXWPHL-SCSAIBSYSA-N 0 0 122.114 1.024 50 0 ADAARN CC(C)(O)C(=O)OCc1ccccc1 34185388 351436862 /nfs/dbraw/zinc/43/68/62/351436862.db2.gz KLUBEEQODOBJQB-UHFFFAOYSA-N 0 0 194.230 1.501 50 0 in-vitro ADAARN c1ccc(-c2c[nH]cn2)nc1 34227333 351437033 /nfs/dbraw/zinc/43/70/33/351437033.db2.gz AHHQCRZKQHDXIY-UHFFFAOYSA-N 0 0 145.165 1.472 50 0 in-vitro ADAARN OCCOc1ccc2[nH]ccc2c1 34179709 351437045 /nfs/dbraw/zinc/43/70/45/351437045.db2.gz KKAZOWOVTKGYCR-UHFFFAOYSA-N 0 0 177.203 1.539 50 0 ADAARN OCc1c[nH]c(-c2cccc(F)c2)n1 34180074 351437051 /nfs/dbraw/zinc/43/70/51/351437051.db2.gz NWUCGPRZOIEGOW-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 ADAARN OC/C=C/C(F)(F)C(F)(F)F 34236880 351437074 /nfs/dbraw/zinc/43/70/74/351437074.db2.gz WWAZGZHGMUGDNB-OWOJBTEDSA-N 0 0 176.084 1.733 50 0 in-vitro ADAARN O[C@H](Cn1cncn1)c1ccccc1 34179985 351437108 /nfs/dbraw/zinc/43/71/08/351437108.db2.gz OUDWJLTZCWFWJV-SNVBAGLBSA-N 0 0 189.218 1.012 50 0 in-vitro ADAARN OCC[C@H]1CC1(F)F 34264316 351437117 /nfs/dbraw/zinc/43/71/17/351437117.db2.gz JQUVNIOCBXWPHL-BYPYZUCNSA-N 0 0 122.114 1.024 50 0 ADAARN OC[C@H]1CCCCCC[C@H]1O 34303162 351437513 /nfs/dbraw/zinc/43/75/13/351437513.db2.gz FIIMYZAPDBDGHR-RKDXNWHRSA-N 0 0 158.241 1.310 50 0 ADAARN OC[C@H]1CCCCCC[C@@H]1O 34303161 351437614 /nfs/dbraw/zinc/43/76/14/351437614.db2.gz FIIMYZAPDBDGHR-BDAKNGLRSA-N 0 0 158.241 1.310 50 0 ADAARN OCCn1c(=S)[nH]c2ccccc21 34300978 351437792 /nfs/dbraw/zinc/43/77/92/351437792.db2.gz HZBUBYILVFRSTB-UHFFFAOYSA-N 0 0 194.259 1.691 50 0 ADAARN CC(C)C1(O)CC1 34295334 351438023 /nfs/dbraw/zinc/43/80/23/351438023.db2.gz HWUUJXHUDBJPRY-UHFFFAOYSA-N 0 0 100.161 1.167 50 0 ADAARN OC[C@@H]1CCCCCC[C@@H]1O 34303159 351438217 /nfs/dbraw/zinc/43/82/17/351438217.db2.gz FIIMYZAPDBDGHR-IUCAKERBSA-N 0 0 158.241 1.310 50 0 ADAARN O=C1CN2C=CC=CC2=N1 34343990 351438616 /nfs/dbraw/zinc/43/86/16/351438616.db2.gz WTNULKDCIHSVKN-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 in-vitro ADAARN O=c1ccc2cc(Cl)cnc2[nH]1 34349069 351438645 /nfs/dbraw/zinc/43/86/45/351438645.db2.gz IYWRHKRVRGDEMY-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN c1ccc2c(c1)Cn1nncc1CN2 34333071 351438653 /nfs/dbraw/zinc/43/86/53/351438653.db2.gz NMQROUTYOYSSRM-UHFFFAOYSA-N 0 0 186.218 1.252 50 0 in-vitro ADAARN OCCCC[C@H]1CCCO1 34365143 351438722 /nfs/dbraw/zinc/43/87/22/351438722.db2.gz USGLOBLTQVEPRF-QMMMGPOBSA-N 0 0 144.214 1.328 50 0 ADAARN C[C@@H]1CSc2ccccc2C(=O)N1 34343431 351438738 /nfs/dbraw/zinc/43/87/38/351438738.db2.gz ODLQJZPUEDHIOM-SSDOTTSWSA-N 0 0 193.271 1.911 50 0 in-vitro ADAARN C[C@@]([NH3+])(Cc1cccc(F)c1)C(=O)[O-] 34329099 351438812 /nfs/dbraw/zinc/43/88/12/351438812.db2.gz FQZGACCJFXQSCQ-SNVBAGLBSA-N 0 0 197.209 1.170 50 0 ADAARN OCCCC[C@@H]1CCCO1 34365144 351438817 /nfs/dbraw/zinc/43/88/17/351438817.db2.gz USGLOBLTQVEPRF-MRVPVSSYSA-N 0 0 144.214 1.328 50 0 ADAARN OCc1cccnc1Br 34361385 351438833 /nfs/dbraw/zinc/43/88/33/351438833.db2.gz QIQZUABMLGJKJP-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN C[C@@H]1CCCCCO1 34345438 351438860 /nfs/dbraw/zinc/43/88/60/351438860.db2.gz YCKHLJPATBGLSF-SSDOTTSWSA-N 0 0 114.188 1.966 50 0 ADAARN CCOc1ccc2[nH]ccc2n1 34372988 351438982 /nfs/dbraw/zinc/43/89/82/351438982.db2.gz JEFWZYJBMYCTNP-UHFFFAOYSA-N 0 0 162.192 1.962 50 0 ADAARN O=Cc1cc2cc[nH]c2cn1 34334271 351439151 /nfs/dbraw/zinc/43/91/51/351439151.db2.gz SHTJIHCOCNIHLP-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 ADAARN OCCCc1cscn1 34363467 351439175 /nfs/dbraw/zinc/43/91/75/351439175.db2.gz WNNBIOLVQMMMMX-UHFFFAOYSA-N 0 0 143.211 1.068 50 0 ADAARN O[C@@H](c1cccnc1)C(F)(F)F 34408293 351439512 /nfs/dbraw/zinc/43/95/12/351439512.db2.gz LHXKPHQPUHHFQW-LURJTMIESA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN O[C@H](c1cccnc1)C(F)(F)F 34408294 351439566 /nfs/dbraw/zinc/43/95/66/351439566.db2.gz LHXKPHQPUHHFQW-ZCFIWIBFSA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN OCCOCC(F)(F)C(F)(F)F 34412865 351439578 /nfs/dbraw/zinc/43/95/78/351439578.db2.gz VRJGSXYVIXIRQJ-UHFFFAOYSA-N 0 0 194.099 1.193 50 0 in-vitro ADAARN OC[C@H]1CCc2ccccc2N1 34446856 351439584 /nfs/dbraw/zinc/43/95/84/351439584.db2.gz QSDYZRIUFBMUGV-SECBINFHSA-N 0 0 163.220 1.406 50 0 ADAARN CCOC1N=NC(=S)S1 34425157 351439620 /nfs/dbraw/zinc/43/96/20/351439620.db2.gz VTFWKWQMCNWIHD-UHFFFAOYSA-N 0 0 162.239 1.226 50 0 in-vitro ADAARN OC[C@@H]1CCc2ccccc2N1 34446857 351439989 /nfs/dbraw/zinc/43/99/89/351439989.db2.gz QSDYZRIUFBMUGV-VIFPVBQESA-N 0 0 163.220 1.406 50 0 ADAARN S=C1N=NC(C2CC2)S1 34382126 351440099 /nfs/dbraw/zinc/44/00/99/351440099.db2.gz QYZVMNRXWUVKNE-UHFFFAOYSA-N 0 0 158.251 1.704 50 0 in-vitro ADAARN CC(C)[C@H]1CCC1=O 34454766 351440443 /nfs/dbraw/zinc/44/04/43/351440443.db2.gz SHZQRYVAUCNNAV-ZCFIWIBFSA-N 0 0 112.172 1.622 50 0 ADAARN CC1(C)NC(=O)c2ccc(O)cc21 34449355 351440541 /nfs/dbraw/zinc/44/05/41/351440541.db2.gz FVCRIHYVGXINBC-UHFFFAOYSA-N 0 0 177.203 1.371 50 0 ADAARN CC1=NCCCS1 34454768 351440561 /nfs/dbraw/zinc/44/05/61/351440561.db2.gz AALPXEOFCZUTEP-UHFFFAOYSA-N 0 0 115.201 1.542 50 0 ADAARN CC(C)[C@@H]1CCC1=O 34454765 351440646 /nfs/dbraw/zinc/44/06/46/351440646.db2.gz SHZQRYVAUCNNAV-LURJTMIESA-N 0 0 112.172 1.622 50 0 ADAARN OCc1nc2cc(Cl)cnc2[nH]1 34449669 351440832 /nfs/dbraw/zinc/44/08/32/351440832.db2.gz PTIBCDFDXHVLLM-UHFFFAOYSA-N 0 0 183.598 1.104 50 0 ADAARN Cc1ccc2c(c1)NC(=O)CC2 34448840 351440866 /nfs/dbraw/zinc/44/08/66/351440866.db2.gz IHVQLIWZGXUWFD-UHFFFAOYSA-N 0 0 161.204 1.880 50 0 in-vitro ADAARN C[C@@]1(C(=O)[O-])C[C@@H]2CCCC[C@@H]2[NH2+]1 34485161 351441284 /nfs/dbraw/zinc/44/12/84/351441284.db2.gz WBAFZRWAQJBNFG-NRPADANISA-N 0 0 183.251 1.382 50 0 in-vitro ADAARN OCC1CC(OCc2ccccc2)C1 34498427 351441384 /nfs/dbraw/zinc/44/13/84/351441384.db2.gz GUMINBOCIUCMJL-UHFFFAOYSA-N 0 0 192.258 1.974 50 0 in-vitro ADAARN Oc1ccc2c(c1)CCCO2 34474804 351441392 /nfs/dbraw/zinc/44/13/92/351441392.db2.gz GZCJJOLJSBCUNR-UHFFFAOYSA-N 0 0 150.177 1.717 50 0 in-vitro ADAARN OCc1cnc(C(F)(F)F)s1 34492482 351441403 /nfs/dbraw/zinc/44/14/03/351441403.db2.gz CJKBHQFTYWBAQP-UHFFFAOYSA-N 0 0 183.154 1.654 50 0 in-vitro ADAARN O=Cc1ccc(-n2nccn2)cc1 34479358 351441614 /nfs/dbraw/zinc/44/16/14/351441614.db2.gz CTYWOTWHICQOMA-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 ADAARN C[C@H](O)c1ccsc1 34454788 351441784 /nfs/dbraw/zinc/44/17/84/351441784.db2.gz AJKKZEHIYREOFF-YFKPBYRVSA-N 0 0 128.196 1.801 50 0 in-vitro ADAARN O[C@@H]1CC[NH2+][C@H](c2ccccc2)C1 34540624 351442368 /nfs/dbraw/zinc/44/23/68/351442368.db2.gz PGLMKGJYYTZRJY-MNOVXSKESA-N 0 0 177.247 1.472 50 0 in-vitro ADAARN C[C@@H]1CCC[C@@H](C)C(=O)N1 34559392 351442391 /nfs/dbraw/zinc/44/23/91/351442391.db2.gz WWUOGQCCSLVOSB-RNFRBKRXSA-N 0 0 141.214 1.311 50 0 in-vitro ADAARN O=Cc1ccc(-c2ccccn2)nc1 34540826 351442554 /nfs/dbraw/zinc/44/25/54/351442554.db2.gz NYRALBSJJJBAMN-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 ADAARN OCCCC1SCCCS1 34540670 351442579 /nfs/dbraw/zinc/44/25/79/351442579.db2.gz HAAITIBBBQSZDQ-UHFFFAOYSA-N 0 0 178.322 1.955 50 0 ADAARN CCC(C)(C)NC(=O)c1cc(C)no1 34568485 351442642 /nfs/dbraw/zinc/44/26/42/351442642.db2.gz UGMMUMSZHIQZEM-UHFFFAOYSA-N 0 0 196.250 1.901 50 0 ADAARN c1cncc(-n2cccn2)c1 34518866 351442708 /nfs/dbraw/zinc/44/27/08/351442708.db2.gz YJLYGWOUDNVDMM-UHFFFAOYSA-N 0 0 145.165 1.267 50 0 in-vitro ADAARN O[C@H]1CCO[C@@H](c2ccccc2)C1 34545817 351442760 /nfs/dbraw/zinc/44/27/60/351442760.db2.gz VPXLNWRTGPPGRS-WDEREUQCSA-N 0 0 178.231 1.899 50 0 in-vitro ADAARN O=c1[nH]c2ccccc2n2cncc12 34572863 351443286 /nfs/dbraw/zinc/44/32/86/351443286.db2.gz JYZUDVSNYNWXHM-UHFFFAOYSA-N 0 0 185.186 1.176 50 0 ADAARN OC[C@H](F)COc1ccccc1 34589100 351443370 /nfs/dbraw/zinc/44/33/70/351443370.db2.gz FQKQBMLTXIZUJU-QMMMGPOBSA-N 0 0 170.183 1.396 50 0 ADAARN COc1cc2ccccc2c(N)n1 34591321 351443424 /nfs/dbraw/zinc/44/34/24/351443424.db2.gz FZDXWASHIYIYQZ-UHFFFAOYSA-N 0 0 174.203 1.826 50 0 ADAARN OC[C@@H](F)COc1ccccc1 34589098 351443439 /nfs/dbraw/zinc/44/34/39/351443439.db2.gz FQKQBMLTXIZUJU-MRVPVSSYSA-N 0 0 170.183 1.396 50 0 ADAARN OCC[C@@H]1CCCCC12OCCO2 34588641 351443484 /nfs/dbraw/zinc/44/34/84/351443484.db2.gz RQUYFWFESBKKAW-VIFPVBQESA-N 0 0 186.251 1.302 50 0 in-vitro ADAARN Oc1ccccc1-n1cccn1 34589052 351443553 /nfs/dbraw/zinc/44/35/53/351443553.db2.gz BMTGLHWYLKPGMY-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 ADAARN Cc1ccc2c(c1)C(=O)NCC2 34574252 351443598 /nfs/dbraw/zinc/44/35/98/351443598.db2.gz WVWNQPALSDVRTJ-UHFFFAOYSA-N 0 0 161.204 1.281 50 0 in-vitro ADAARN O=Cc1cccn2ccnc12 34596301 351443680 /nfs/dbraw/zinc/44/36/80/351443680.db2.gz NVRSZEFZHMVGRS-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN O=Cc1cncc2cnccc12 34582621 351443686 /nfs/dbraw/zinc/44/36/86/351443686.db2.gz RPMGSMBPOIFFKN-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 ADAARN O=c1[nH]c2c(s1)CCCCC2 34669803 351444369 /nfs/dbraw/zinc/44/43/69/351444369.db2.gz VGXLWHYMJAQRHX-UHFFFAOYSA-N 0 0 169.249 1.705 50 0 in-vitro ADAARN C=C=C(CC(=O)OCC)C(=O)OCC 34638756 351444615 /nfs/dbraw/zinc/44/46/15/351444615.db2.gz QBOGSIQVGPAAFG-UHFFFAOYSA-N 0 0 198.218 1.214 50 0 ADAARN C[C@@H]1CCc2[nH]c(=O)sc2C1 34669809 351444619 /nfs/dbraw/zinc/44/46/19/351444619.db2.gz VPMKHVJBRIMNFB-RXMQYKEDSA-N 0 0 169.249 1.561 50 0 in-vitro ADAARN O=c1[nH]c(-c2ccccn2)cs1 34669952 351444623 /nfs/dbraw/zinc/44/46/23/351444623.db2.gz BTIRGDFIZZGHDN-UHFFFAOYSA-N 0 0 178.216 1.911 50 0 in-vitro ADAARN c1cnc2cscc2n1 34611999 351444634 /nfs/dbraw/zinc/44/46/34/351444634.db2.gz CZDVJGBXKADLCY-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 ADAARN CCOc1ncc(C=O)s1 34599103 351444660 /nfs/dbraw/zinc/44/46/60/351444660.db2.gz OMUBNKUNEFRWQE-UHFFFAOYSA-N 0 0 157.194 1.354 50 0 ADAARN O=Cc1cc2cccnc2[nH]1 34924683 351445718 /nfs/dbraw/zinc/44/57/18/351445718.db2.gz ATTNRYFIYJHUOG-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN O=c1[nH]c2c(s1)CCCC2 34669960 351444860 /nfs/dbraw/zinc/44/48/60/351444860.db2.gz KCDMCROFMWMVBV-UHFFFAOYSA-N 0 0 155.222 1.315 50 0 in-vitro ADAARN CC(C)C(=O)c1ccc(O)cc1O 34766044 351445792 /nfs/dbraw/zinc/44/57/92/351445792.db2.gz XMZKXYBXQCAUHQ-UHFFFAOYSA-N 0 0 180.203 1.937 50 0 ADAARN OCCn1cnc(Cl)c1Cl 34929224 351445589 /nfs/dbraw/zinc/44/55/89/351445589.db2.gz LCMVQYWWODCGJJ-UHFFFAOYSA-N 0 0 181.022 1.182 50 0 ADAARN C[C@@H]1C[C@@H]1c1cc(N)n[nH]1 34939699 351445622 /nfs/dbraw/zinc/44/56/22/351445622.db2.gz PNHOYOOOPIXCBT-UHNVWZDZSA-N 0 0 137.186 1.115 50 0 in-vitro ADAARN CC(C)CC(=O)c1nccn1C 34929208 351445637 /nfs/dbraw/zinc/44/56/37/351445637.db2.gz DSFQHCYYYVCGCX-UHFFFAOYSA-N 0 0 166.224 1.649 50 0 ADAARN C[C@@H]1C[C@H]1c1cc(N)on1 34939711 351445661 /nfs/dbraw/zinc/44/56/61/351445661.db2.gz ZFDIECFNLBZADX-RFZPGFLSSA-N 0 0 138.170 1.380 50 0 in-vitro ADAARN OCc1c[nH]nc1-c1ccc(F)cc1 34925145 351445675 /nfs/dbraw/zinc/44/56/75/351445675.db2.gz JTVAPDSNHHJHHN-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 in-vitro ADAARN O=Cc1ccc(-c2ncon2)cc1 34924915 351445677 /nfs/dbraw/zinc/44/56/77/351445677.db2.gz KPIGPNUESQGOAO-UHFFFAOYSA-N 0 0 174.159 1.549 50 0 in-vitro ADAARN C[C@@H]1C[C@H]1c1cc(N)n[nH]1 34939701 351445681 /nfs/dbraw/zinc/44/56/81/351445681.db2.gz PNHOYOOOPIXCBT-RFZPGFLSSA-N 0 0 137.186 1.115 50 0 in-vitro ADAARN CC(C)CSc1ncnc(N)n1 34927030 351445729 /nfs/dbraw/zinc/44/57/29/351445729.db2.gz YGHJYJXKAXRCAR-UHFFFAOYSA-N 0 0 184.268 1.202 50 0 ADAARN O=Cc1coc2cc(F)ccc2c1=O 34926619 351445882 /nfs/dbraw/zinc/44/58/82/351445882.db2.gz QSWSDWVNEPDHIG-UHFFFAOYSA-N 0 0 192.145 1.745 50 0 in-vitro ADAARN C[C@@H]1C[C@@H]1c1cc(N)on1 34939709 351445964 /nfs/dbraw/zinc/44/59/64/351445964.db2.gz ZFDIECFNLBZADX-UHNVWZDZSA-N 0 0 138.170 1.380 50 0 in-vitro ADAARN O=Cc1cccc(-c2ncon2)c1 34924914 351445987 /nfs/dbraw/zinc/44/59/87/351445987.db2.gz UIIJMMDARKDYTH-UHFFFAOYSA-N 0 0 174.159 1.549 50 0 in-vitro ADAARN OC[C@H]1CC(c2ccc(F)cc2)=NO1 34929334 351446018 /nfs/dbraw/zinc/44/60/18/351446018.db2.gz YPJOMXMBEWPWLL-SECBINFHSA-N 0 0 195.193 1.311 50 0 ADAARN CC(C)C(=O)c1cnn(C)c1 34976998 351446893 /nfs/dbraw/zinc/44/68/93/351446893.db2.gz UFJDXXRKOQJVRQ-UHFFFAOYSA-N 0 0 152.197 1.259 50 0 ADAARN c1ccn(C2CC2)c1 35120317 351448369 /nfs/dbraw/zinc/44/83/69/351448369.db2.gz OEQZLSJQNUZECG-UHFFFAOYSA-N 0 0 107.156 1.823 50 0 ADAARN CC[C@@H](C)n1ccnc1 35143454 351448466 /nfs/dbraw/zinc/44/84/66/351448466.db2.gz GYKNBGLKLKMMJO-SSDOTTSWSA-N 0 0 124.187 1.854 50 0 in-vitro ADAARN O=Cc1cnc2ccoc2c1 35270596 351449680 /nfs/dbraw/zinc/44/96/80/351449680.db2.gz ZJLFAZIRJZCPPQ-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN O=Cc1ccc2ncoc2c1 35569664 351450301 /nfs/dbraw/zinc/45/03/01/351450301.db2.gz AAXBJXNWZVAVDH-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN C[C@@H](O)c1ccc2c(c1)NC(=O)CO2 35598607 351450329 /nfs/dbraw/zinc/45/03/29/351450329.db2.gz MPRYXQYGRGVBMD-ZCFIWIBFSA-N 0 0 193.202 1.071 50 0 in-vitro ADAARN OCc1ccnc(C(F)(F)F)c1 35569982 351450406 /nfs/dbraw/zinc/45/04/06/351450406.db2.gz UOQWDROTEICSEX-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 ADAARN CC[C@@H](C)[C@H]1[NH2+][C@H](C(=O)[O-])CS1 35572334 351450437 /nfs/dbraw/zinc/45/04/37/351450437.db2.gz VFUSLWYDMLQHQH-VQVTYTSYSA-N 0 0 189.280 1.148 50 0 ADAARN CCSCCS(=O)(=O)CC 35327622 351450536 /nfs/dbraw/zinc/45/05/36/351450536.db2.gz ZXRUCOFKXDCOPW-UHFFFAOYSA-N 0 0 182.310 1.174 50 0 ADAARN O=Cc1cccn1C1CC1 35431348 351450841 /nfs/dbraw/zinc/45/08/41/351450841.db2.gz PPAXARQIEKNOJI-UHFFFAOYSA-N 0 0 135.166 1.636 50 0 in-vitro ADAARN c1cc(N2CCCC2)c2nonc2c1 35323906 351450870 /nfs/dbraw/zinc/45/08/70/351450870.db2.gz MDZLIKVFBHREEZ-UHFFFAOYSA-N 0 0 189.218 1.823 50 0 ADAARN OCc1cccc(C(F)(F)F)n1 35569960 351450945 /nfs/dbraw/zinc/45/09/45/351450945.db2.gz LDPSHXVZVLFJTP-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN OCCCC1CCOCC1 35322912 351450962 /nfs/dbraw/zinc/45/09/62/351450962.db2.gz FGWQPRUQOJWITB-UHFFFAOYSA-N 0 0 144.214 1.186 50 0 in-vitro ADAARN OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 35570058 351451014 /nfs/dbraw/zinc/45/10/14/351451014.db2.gz FORAJDRXEYKDFJ-IXBNRNDTSA-N 0 0 182.263 1.310 50 0 ADAARN CC[C@@H](C)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 35572330 351451037 /nfs/dbraw/zinc/45/10/37/351451037.db2.gz VFUSLWYDMLQHQH-DSYKOEDSSA-N 0 0 189.280 1.148 50 0 ADAARN OCc1cncc(C(F)(F)F)c1 35570020 351451051 /nfs/dbraw/zinc/45/10/51/351451051.db2.gz QPFXWWUSUDCTAU-UHFFFAOYSA-N 0 0 177.125 1.593 50 0 in-vitro ADAARN OCc1ccc(-c2cc[nH]n2)cc1 35323235 351451229 /nfs/dbraw/zinc/45/12/29/351451229.db2.gz UXULFGZERVPLSV-UHFFFAOYSA-N 0 0 174.203 1.569 50 0 in-vitro ADAARN OCC(F)(F)c1ccccn1 35570136 351451265 /nfs/dbraw/zinc/45/12/65/351451265.db2.gz RTZZBUQTHNQTSR-UHFFFAOYSA-N 0 0 159.135 1.166 50 0 in-vitro ADAARN O=c1[nH]cnc2cc(F)cc(F)c12 35570110 351451292 /nfs/dbraw/zinc/45/12/92/351451292.db2.gz DIQRRDUOMDYXDK-UHFFFAOYSA-N 0 0 182.129 1.201 50 0 in-vitro ADAARN OCc1nc2ccccc2o1 35323053 351451328 /nfs/dbraw/zinc/45/13/28/351451328.db2.gz MFAYHDNWECITJF-UHFFFAOYSA-N 0 0 149.149 1.320 50 0 in-vitro ADAARN C[C@@H]1Cc2ccccc2N1CCO 35649672 351451585 /nfs/dbraw/zinc/45/15/85/351451585.db2.gz VQPKMSNFYFQJOC-SECBINFHSA-N 0 0 177.247 1.430 50 0 ADAARN C[C@@H]1SC(C)(C)OC1=O 35635553 351452322 /nfs/dbraw/zinc/45/23/22/351452322.db2.gz NVOVXXLMWUHZQY-BYPYZUCNSA-N 0 0 146.211 1.401 50 0 ADAARN O=Cc1ccc(-n2cncn2)cc1F 35635893 351452362 /nfs/dbraw/zinc/45/23/62/351452362.db2.gz OCVNRSDLZVWHQY-UHFFFAOYSA-N 0 0 191.165 1.219 50 0 in-vitro ADAARN CCOc1cccc2c1OCC2=O 35652497 351452398 /nfs/dbraw/zinc/45/23/98/351452398.db2.gz ZAAVYLDMZVKXFE-UHFFFAOYSA-N 0 0 178.187 1.660 50 0 ADAARN O=Cc1cccc(-c2ccccn2)n1 35653946 351452508 /nfs/dbraw/zinc/45/25/08/351452508.db2.gz QFALAWXXCSQWDH-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 in-vitro ADAARN C[C@@H]1CCC[N@@H+](C[C@@H](C)C(=O)[O-])C1 35759299 351453021 /nfs/dbraw/zinc/45/30/21/351453021.db2.gz JGMDXBMPZJSQPU-RKDXNWHRSA-N 0 0 185.267 1.439 50 0 ADAARN O=c1[nH]c(C(F)(F)F)cs1 35739958 351453244 /nfs/dbraw/zinc/45/32/44/351453244.db2.gz NUTIRAIHGFECTL-UHFFFAOYSA-N 0 0 169.127 1.455 50 0 in-vitro ADAARN O=c1cc[nH]c2c(F)c(F)c(F)cc12 35731139 351453611 /nfs/dbraw/zinc/45/36/11/351453611.db2.gz KEOLWQHYWNESLY-UHFFFAOYSA-N 0 0 199.131 1.945 50 0 ADAARN O=c1cc[nH]c2cc(F)cc(F)c12 35731118 351453711 /nfs/dbraw/zinc/45/37/11/351453711.db2.gz DGVWPJMXBHHTPO-UHFFFAOYSA-N 0 0 181.141 1.806 50 0 in-vitro ADAARN CCOc1cc(C(=O)OC)ccc1N 36225977 351455656 /nfs/dbraw/zinc/45/56/56/351455656.db2.gz XMVGWAGVHNFMBT-UHFFFAOYSA-N 0 0 195.218 1.454 50 0 ADAARN O=Cc1cnc2sc3c(n12)CCC3 36254613 351455671 /nfs/dbraw/zinc/45/56/71/351455671.db2.gz YLLAMIJOKRGGOQ-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 ADAARN O=c1[nH]ccc2cc(F)ccc12 36244088 351455724 /nfs/dbraw/zinc/45/57/24/351455724.db2.gz VCCTUCDRIAEXLU-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN OCc1cnc2sc3c(n12)CCC3 36254610 351455742 /nfs/dbraw/zinc/45/57/42/351455742.db2.gz CNVADFMLZWWDCK-UHFFFAOYSA-N 0 0 194.259 1.377 50 0 ADAARN C[C@@H]1CCC2=C1N=CCN2 36173604 351455783 /nfs/dbraw/zinc/45/57/83/351455783.db2.gz COSMFKAROKURLX-ZCFIWIBFSA-N 0 0 136.198 1.302 50 0 ADAARN c1ccc(-c2cncnc2)nc1 36387542 351456609 /nfs/dbraw/zinc/45/66/09/351456609.db2.gz NRGNZMZNCZZXII-UHFFFAOYSA-N 0 0 157.176 1.539 50 0 in-vitro ADAARN OCCc1cc2ccccc2[nH]1 36436861 351456661 /nfs/dbraw/zinc/45/66/61/351456661.db2.gz JZYHZABGLQFCHU-UHFFFAOYSA-N 0 0 161.204 1.703 50 0 in-vitro ADAARN O[C@@H](c1ccc[nH]1)C(F)(F)F 36437822 351456669 /nfs/dbraw/zinc/45/66/69/351456669.db2.gz KHICFDIULXLQAY-YFKPBYRVSA-N 0 0 165.114 1.610 50 0 in-vitro ADAARN CCONC(=O)c1c(C)oc(C)c1C 36396238 351456676 /nfs/dbraw/zinc/45/66/76/351456676.db2.gz MSXCLNOLVDTEGH-UHFFFAOYSA-N 0 0 197.234 1.886 50 0 ADAARN CCOc1ccc(N)cc1CO 36379675 351456691 /nfs/dbraw/zinc/45/66/91/351456691.db2.gz JYBSLRLOQYHBON-UHFFFAOYSA-N 0 0 167.208 1.160 50 0 in-vitro ADAARN O=Cc1csc(-c2ncccn2)n1 36379575 351456761 /nfs/dbraw/zinc/45/67/61/351456761.db2.gz IXCQLYQNBGWDSP-UHFFFAOYSA-N 0 0 191.215 1.413 50 0 in-vitro ADAARN O=c1cc[nH]c(-c2cc(=O)cc[nH]2)c1 36438320 351456778 /nfs/dbraw/zinc/45/67/78/351456778.db2.gz JHDFNETXVFHWEE-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 in-vitro ADAARN O[C@H](c1ccc[nH]1)C(F)(F)F 36437823 351456806 /nfs/dbraw/zinc/45/68/06/351456806.db2.gz KHICFDIULXLQAY-RXMQYKEDSA-N 0 0 165.114 1.610 50 0 in-vitro ADAARN O[C@H]1CO[C@H](c2ccccc2)C1 36437813 351456824 /nfs/dbraw/zinc/45/68/24/351456824.db2.gz CLLMDDBRVJALNV-ZJUUUORDSA-N 0 0 164.204 1.509 50 0 in-vitro ADAARN c1cnc(NC2CCOCC2)nc1 36319950 351456888 /nfs/dbraw/zinc/45/68/88/351456888.db2.gz MPHWXORUAMKZIT-UHFFFAOYSA-N 0 0 179.223 1.068 50 0 ADAARN CCOc1ccccc1[C@@H](C)NC=O 36664998 351457629 /nfs/dbraw/zinc/45/76/29/351457629.db2.gz PATXLGRDDVAORZ-SECBINFHSA-N 0 0 193.246 1.892 50 0 ADAARN CCOc1ccccc1[C@H](C)NC=O 36664999 351457428 /nfs/dbraw/zinc/45/74/28/351457428.db2.gz PATXLGRDDVAORZ-VIFPVBQESA-N 0 0 193.246 1.892 50 0 ADAARN O=Cc1cc2n(n1)CCCC2 36473085 351457463 /nfs/dbraw/zinc/45/74/63/351457463.db2.gz XCQQWVWOKJBFCQ-UHFFFAOYSA-N 0 0 150.181 1.032 50 0 in-vitro ADAARN O=S(=O)(c1ccccc1)C(F)F 36456168 351457483 /nfs/dbraw/zinc/45/74/83/351457483.db2.gz LRHDNAVPELLXDL-UHFFFAOYSA-N 0 0 192.186 1.683 50 0 in-vitro ADAARN OCc1ccc(-c2cnccn2)cc1 36532816 351457528 /nfs/dbraw/zinc/45/75/28/351457528.db2.gz 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CCOc1ccc(CO)c(F)c1F 38529903 351482035 /nfs/dbraw/zinc/48/20/35/351482035.db2.gz AZCFULRHHJUBFR-UHFFFAOYSA-N 0 0 188.173 1.856 50 0 ADAARN CCOc1c(F)ccc(N)c1F 38529945 351482107 /nfs/dbraw/zinc/48/21/07/351482107.db2.gz SVBJINNDWHYYHC-UHFFFAOYSA-N 0 0 173.162 1.946 50 0 ADAARN CCOc1c(F)cc(F)cc1CO 38529928 351482157 /nfs/dbraw/zinc/48/21/57/351482157.db2.gz RUYKUBORNPIPTF-UHFFFAOYSA-N 0 0 188.173 1.856 50 0 ADAARN CCOc1c(F)ccc(CO)c1F 38529948 351482241 /nfs/dbraw/zinc/48/22/41/351482241.db2.gz OAAADBNXPSSNFW-UHFFFAOYSA-N 0 0 188.173 1.856 50 0 ADAARN CCOc1c(F)cc(CO)cc1F 38529881 351482268 /nfs/dbraw/zinc/48/22/68/351482268.db2.gz TUTXCECYJMMZLA-UHFFFAOYSA-N 0 0 188.173 1.856 50 0 ADAARN OCc1ccc(-c2ccccn2)nc1 38583786 351482280 /nfs/dbraw/zinc/48/22/80/351482280.db2.gz AUEVCGLBJJJDAP-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 in-vitro ADAARN O=Cc1ccn2ccnc2c1 38532561 351482284 /nfs/dbraw/zinc/48/22/84/351482284.db2.gz QUMWTXLNMLEBJH-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN OCc1cc2ncc(O)cc2o1 38534101 351482395 /nfs/dbraw/zinc/48/23/95/351482395.db2.gz WALUGOSWTLIXRH-UHFFFAOYSA-N 0 0 165.148 1.026 50 0 in-vitro ADAARN OCc1cc2cc(F)cnc2o1 38534103 351482406 /nfs/dbraw/zinc/48/24/06/351482406.db2.gz BTLVIXKYMXGFPM-UHFFFAOYSA-N 0 0 167.139 1.459 50 0 in-vitro ADAARN OCc1cc(Cl)c(F)cn1 38538120 351482441 /nfs/dbraw/zinc/48/24/41/351482441.db2.gz VYGKQYHESCOCGJ-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 ADAARN O=Cc1cnc2c(c1)CCCC2 38846855 351483069 /nfs/dbraw/zinc/48/30/69/351483069.db2.gz FZKSVGAJWHNIQO-UHFFFAOYSA-N 0 0 161.204 1.773 50 0 ADAARN OCc1sc(Cl)nc1Cl 38672023 351483084 /nfs/dbraw/zinc/48/30/84/351483084.db2.gz DGNCUHDHEDTUSH-UHFFFAOYSA-N 0 0 184.047 1.942 50 0 in-vitro ADAARN O=c1cc[nH]c2cccc(F)c12 38791911 351483088 /nfs/dbraw/zinc/48/30/88/351483088.db2.gz IHTLZRUKASGYSF-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 ADAARN C[C@H]([C@H](O)c1ccccc1)N(C)C=O 38891129 351484009 /nfs/dbraw/zinc/48/40/09/351484009.db2.gz RPFBXDFMFZGQFB-KOLCDFICSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN C[C@H]([C@@H](O)c1ccccc1)N(C)C=O 38891137 351484041 /nfs/dbraw/zinc/48/40/41/351484041.db2.gz RPFBXDFMFZGQFB-MWLCHTKSSA-N 0 0 193.246 1.197 50 0 in-vitro ADAARN O=c1[nH]cnc2cc(F)c(F)cc12 38950050 351484117 /nfs/dbraw/zinc/48/41/17/351484117.db2.gz WQQZTVZUFJDYFB-UHFFFAOYSA-N 0 0 182.129 1.201 50 0 in-vitro ADAARN c1cnc2ccoc2c1 38888414 351484141 /nfs/dbraw/zinc/48/41/41/351484141.db2.gz YRTCKZIKGWZNCU-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN Oc1cccc(-n2ccnc2)c1 38916051 351484145 /nfs/dbraw/zinc/48/41/45/351484145.db2.gz BECRMARRTSMUAO-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vitro ADAARN O=c1cccc(C(F)F)[nH]1 38864543 351484149 /nfs/dbraw/zinc/48/41/49/351484149.db2.gz CGBTVHQLSYVUIR-UHFFFAOYSA-N 0 0 145.108 1.313 50 0 ADAARN O=Cc1sc(=O)[nH]c1Cl 38885975 351484173 /nfs/dbraw/zinc/48/41/73/351484173.db2.gz JRJVASOIWDZPCZ-UHFFFAOYSA-N 0 0 163.585 1.315 50 0 in-vitro ADAARN OCc1scnc1Cl 38972953 351484213 /nfs/dbraw/zinc/48/42/13/351484213.db2.gz WDLVJAZZCVERQM-UHFFFAOYSA-N 0 0 149.602 1.289 50 0 in-vitro ADAARN O=c1[nH]cnc2c(F)cc(Cl)cc12 38974104 351484257 /nfs/dbraw/zinc/48/42/57/351484257.db2.gz XLGDIIQWJWFZSI-UHFFFAOYSA-N 0 0 198.584 1.716 50 0 ADAARN c1[nH]nc2c1CCCCC2 38886544 351484336 /nfs/dbraw/zinc/48/43/36/351484336.db2.gz JDFXGSPUTOGATO-UHFFFAOYSA-N 0 0 136.198 1.679 50 0 ADAARN c1cncc(-c2cocn2)c1 39050060 351484741 /nfs/dbraw/zinc/48/47/41/351484741.db2.gz WAKACMCPCVZHPZ-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 ADAARN c1ccc2c(c1)Cn1cncc1-2 39038272 351484995 /nfs/dbraw/zinc/48/49/95/351484995.db2.gz PNYPJSJTDDEXRR-UHFFFAOYSA-N 0 0 156.188 1.912 50 0 in-vitro ADAARN O=c1cc[nH]c(C(F)F)c1 39050282 351485250 /nfs/dbraw/zinc/48/52/50/351485250.db2.gz VWYHJCRJHOEEEK-UHFFFAOYSA-N 0 0 145.108 1.313 50 0 in-vitro ADAARN OCc1cc2ccoc2cn1 39050332 351485272 /nfs/dbraw/zinc/48/52/72/351485272.db2.gz UUKNFBHTKFKPEH-UHFFFAOYSA-N 0 0 149.149 1.320 50 0 ADAARN c1cc(-c2cocn2)ccn1 39050058 351485279 /nfs/dbraw/zinc/48/52/79/351485279.db2.gz AJFKBWMKSZUJEE-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 ADAARN c1scc2c1OCCCO2 39017304 351485281 /nfs/dbraw/zinc/48/52/81/351485281.db2.gz WNOOCRQGKGWSJE-UHFFFAOYSA-N 0 0 156.206 1.909 50 0 ADAARN Oc1cnc(C(F)F)nc1 39052645 351485846 /nfs/dbraw/zinc/48/58/46/351485846.db2.gz OYNYOGKLXVGLRT-UHFFFAOYSA-N 0 0 146.096 1.120 50 0 ADAARN c1ncc2sccc2n1 39053818 351486051 /nfs/dbraw/zinc/48/60/51/351486051.db2.gz RBNBDIMXFJYDLQ-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN c1ncc2ccsc2n1 39053830 351486151 /nfs/dbraw/zinc/48/61/51/351486151.db2.gz DDWBRNXDKNIQDY-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 ADAARN CCOc1ccc(O)cn1 39051813 351486199 /nfs/dbraw/zinc/48/61/99/351486199.db2.gz BBEYKPDYKSDPNA-UHFFFAOYSA-N 0 0 139.154 1.186 50 0 ADAARN O=Cc1ccn2nccc2c1 39061559 351486791 /nfs/dbraw/zinc/48/67/91/351486791.db2.gz HPALNHOPSODBEP-UHFFFAOYSA-N 0 0 146.149 1.147 50 0 in-vitro ADAARN OCc1c(F)cc(O)cc1F 39060480 351486880 /nfs/dbraw/zinc/48/68/80/351486880.db2.gz RQMJWCOEDWMJLS-UHFFFAOYSA-N 0 0 160.119 1.163 50 0 in-vitro ADAARN O=Cc1ccc2ocnc2c1 39061641 351486929 /nfs/dbraw/zinc/48/69/29/351486929.db2.gz NOZVUPWWWWWFEV-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN Oc1ccc2n[nH]cc2c1F 39059411 351486982 /nfs/dbraw/zinc/48/69/82/351486982.db2.gz LMCVLLSQSMSLNV-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN CCOc1cccnc1C=O 39062145 351487095 /nfs/dbraw/zinc/48/70/95/351487095.db2.gz DMIKNTGVAMZLGY-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 ADAARN O=Cc1ncc(F)cc1F 39061245 351487101 /nfs/dbraw/zinc/48/71/01/351487101.db2.gz LNBLQSIETHAQMW-UHFFFAOYSA-N 0 0 143.092 1.172 50 0 in-vitro ADAARN CCOc1cccc(C=O)n1 39062141 351487126 /nfs/dbraw/zinc/48/71/26/351487126.db2.gz WRWZDKXPVBFYLO-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN CCOc1ccc(F)c(O)c1 39059856 351487151 /nfs/dbraw/zinc/48/71/51/351487151.db2.gz KKUNNTMPQKRXHF-UHFFFAOYSA-N 0 0 156.156 1.930 50 0 ADAARN O=Cc1nccn1C1CC1 39078217 351488545 /nfs/dbraw/zinc/48/85/45/351488545.db2.gz KKCLYECOHONCSI-UHFFFAOYSA-N 0 0 136.154 1.031 50 0 ADAARN C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O 39075233 351489034 /nfs/dbraw/zinc/48/90/34/351489034.db2.gz BINGGDNIAGPACQ-KATARQTJSA-N 0 0 198.262 1.156 50 0 ADAARN O=c1[nH]c2c(F)cccc2o1 39088533 351490071 /nfs/dbraw/zinc/49/00/71/351490071.db2.gz DLNMLICVXVLIKO-UHFFFAOYSA-N 0 0 153.112 1.260 50 0 ADAARN O=c1cc(C2CCC2)nc[nH]1 39090832 351490153 /nfs/dbraw/zinc/49/01/53/351490153.db2.gz HRFKBSKWXGWARS-UHFFFAOYSA-N 0 0 150.181 1.037 50 0 ADAARN CCOc1cc(C(F)(F)F)[nH]n1 39090062 351490184 /nfs/dbraw/zinc/49/01/84/351490184.db2.gz BWWUSYPRKBSOJF-UHFFFAOYSA-N 0 0 180.129 1.827 50 0 ADAARN CCOc1ccc(F)c(N)c1F 39089782 351490294 /nfs/dbraw/zinc/49/02/94/351490294.db2.gz GHEWYZSXEPQBOO-UHFFFAOYSA-N 0 0 173.162 1.946 50 0 in-vitro ADAARN O=c1[nH]ccc2cccc(F)c12 39089001 351490709 /nfs/dbraw/zinc/49/07/09/351490709.db2.gz HPZLBFWUSRABGH-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN CCOc1ccc(N)c(F)c1F 39089849 351490743 /nfs/dbraw/zinc/49/07/43/351490743.db2.gz HQGQPBARTOHEJX-UHFFFAOYSA-N 0 0 173.162 1.946 50 0 ADAARN O[C@@H]1c2ccccc2C[C@H]1F 39088525 351490749 /nfs/dbraw/zinc/49/07/49/351490749.db2.gz JIXFNDYGBLPPOR-RKDXNWHRSA-N 0 0 152.168 1.614 50 0 ADAARN c1cc2c(cn1)NCC2 39094804 351491632 /nfs/dbraw/zinc/49/16/32/351491632.db2.gz JIEZEWWXWYGFRD-UHFFFAOYSA-N 0 0 120.155 1.050 50 0 in-vitro ADAARN OCc1conc1C(F)(F)F 39113252 351492346 /nfs/dbraw/zinc/49/23/46/351492346.db2.gz DRDAOAVCRWYCHS-UHFFFAOYSA-N 0 0 167.086 1.186 50 0 in-vitro ADAARN OCc1cc(C(F)(F)F)on1 39113259 351492549 /nfs/dbraw/zinc/49/25/49/351492549.db2.gz LCZLXKZLTFWBHQ-UHFFFAOYSA-N 0 0 167.086 1.186 50 0 in-vitro ADAARN OCc1cc(C(F)(F)F)no1 39113269 351492749 /nfs/dbraw/zinc/49/27/49/351492749.db2.gz SDBWSJXWRRQFKC-UHFFFAOYSA-N 0 0 167.086 1.186 50 0 in-vitro ADAARN CCO[C@H]1CCCC(=O)C1 39119333 351493531 /nfs/dbraw/zinc/49/35/31/351493531.db2.gz PKYLKBLJFGCIGT-QMMMGPOBSA-N 0 0 142.198 1.535 50 0 ADAARN CCO[C@@H]1CCCC(=O)C1 39119331 351493838 /nfs/dbraw/zinc/49/38/38/351493838.db2.gz PKYLKBLJFGCIGT-MRVPVSSYSA-N 0 0 142.198 1.535 50 0 ADAARN Oc1ccc2n[nH]cc2c1Cl 39129168 351494396 /nfs/dbraw/zinc/49/43/96/351494396.db2.gz SGGVCALTHVTDBA-UHFFFAOYSA-N 0 0 168.583 1.922 50 0 in-vitro ADAARN OCCc1ccc(O)c(F)c1 39125612 351495141 /nfs/dbraw/zinc/49/51/41/351495141.db2.gz VLIZHCZXHFIRTD-UHFFFAOYSA-N 0 0 156.156 1.066 50 0 ADAARN c1csc(-c2cnco2)n1 39134795 351495683 /nfs/dbraw/zinc/49/56/83/351495683.db2.gz ROAHUIFQLRHKEY-UHFFFAOYSA-N 0 0 152.178 1.798 50 0 ADAARN S=C1CN=CS1 39134758 351495781 /nfs/dbraw/zinc/49/57/81/351495781.db2.gz HCIWYOYBZDMBNJ-UHFFFAOYSA-N 0 0 117.198 1.089 50 0 ADAARN CC(C)C[C@H](N)C(F)(F)F 39135226 351495885 /nfs/dbraw/zinc/49/58/85/351495885.db2.gz GAIOQBNXIHMNHE-YFKPBYRVSA-N 0 0 155.163 1.922 50 0 ADAARN OCC(C1CC1)C1CC1 39184545 351496414 /nfs/dbraw/zinc/49/64/14/351496414.db2.gz AAQNBBUSRZYARG-UHFFFAOYSA-N 0 0 126.199 1.415 50 0 in-vitro ADAARN O=c1cnc2c(Cl)cccc2[nH]1 39168567 351496438 /nfs/dbraw/zinc/49/64/38/351496438.db2.gz VXHYYFYGIHUVET-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN OCc1ccc(Cl)nc1Cl 39192959 351496480 /nfs/dbraw/zinc/49/64/80/351496480.db2.gz FWEVVZQDRPWAND-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN COc1cccc2[nH]c(C=O)cc12 39168460 351496624 /nfs/dbraw/zinc/49/66/24/351496624.db2.gz BMUMJEKBMVREKT-UHFFFAOYSA-N 0 0 175.187 1.989 50 0 ADAARN CC[C@H](O)c1oc(C)cc(=O)c1O 39148068 351496639 /nfs/dbraw/zinc/49/66/39/351496639.db2.gz YFBPWWUGZZYXOF-LURJTMIESA-N 0 0 184.191 1.097 50 0 ADAARN c1ccc(-c2ncon2)cc1 39193052 351496656 /nfs/dbraw/zinc/49/66/56/351496656.db2.gz JJBDWBUEPCGFMN-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN OCc1nc2ccc(Cl)nc2[nH]1 39148061 351496727 /nfs/dbraw/zinc/49/67/27/351496727.db2.gz GOIUTMAEZUWPGD-UHFFFAOYSA-N 0 0 183.598 1.104 50 0 in-vitro ADAARN Oc1ccc2c(c1)OCCC2 39189090 351496969 /nfs/dbraw/zinc/49/69/69/351496969.db2.gz LLVWVIIOKIWERJ-UHFFFAOYSA-N 0 0 150.177 1.717 50 0 ADAARN CC[C@@H](O)c1oc(C)cc(=O)c1O 39148069 351497008 /nfs/dbraw/zinc/49/70/08/351497008.db2.gz YFBPWWUGZZYXOF-ZCFIWIBFSA-N 0 0 184.191 1.097 50 0 ADAARN c1cc2occc2cn1 39188924 351497114 /nfs/dbraw/zinc/49/71/14/351497114.db2.gz WJDMEHCIRPKRRQ-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN c1cnc2sccc2n1 39204238 351497565 /nfs/dbraw/zinc/49/75/65/351497565.db2.gz YJSKZIATOGOJEB-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 ADAARN O=c1cc[nH]c2sccc12 39220162 351497596 /nfs/dbraw/zinc/49/75/96/351497596.db2.gz OGLNUUIOLDYMHM-UHFFFAOYSA-N 0 0 151.190 1.590 50 0 in-vitro ADAARN O[C@H](C[C@H]1CO1)c1ccccc1 39201141 351497713 /nfs/dbraw/zinc/49/77/13/351497713.db2.gz RFRDVDYYALLWRW-VHSXEESVSA-N 0 0 164.204 1.509 50 0 ADAARN O[C@H](C[C@@H]1CO1)c1ccccc1 39201140 351497974 /nfs/dbraw/zinc/49/79/74/351497974.db2.gz RFRDVDYYALLWRW-NXEZZACHSA-N 0 0 164.204 1.509 50 0 ADAARN ONCc1ccc(Cl)cc1 39218556 351498130 /nfs/dbraw/zinc/49/81/30/351498130.db2.gz BGQHUMGDKKVWMB-UHFFFAOYSA-N 0 0 157.600 1.819 50 0 ADAARN CCSc1cnns1 39212478 351498177 /nfs/dbraw/zinc/49/81/77/351498177.db2.gz HRKBVAJMGSRDAB-UHFFFAOYSA-N 0 0 146.240 1.650 50 0 ADAARN C[C@@H]1CCC[C@@H]1CO 39243556 351498630 /nfs/dbraw/zinc/49/86/30/351498630.db2.gz YZDHUYYBHHBWMD-RNFRBKRXSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN O[C@@H]1CNc2ccccc2C1 39244715 351498657 /nfs/dbraw/zinc/49/86/57/351498657.db2.gz BCUWDJPRIHGCRN-QMMMGPOBSA-N 0 0 149.193 1.016 50 0 in-vitro ADAARN OCC12CCC(CC1)CC2 39225900 351498689 /nfs/dbraw/zinc/49/86/89/351498689.db2.gz HNFOXZBCUXJBJM-UHFFFAOYSA-N 0 0 140.226 1.949 50 0 ADAARN C[C@@H]1c2ccccc2C[C@H]1O 39241505 351498722 /nfs/dbraw/zinc/49/87/22/351498722.db2.gz FNQQSDCQOLMENF-GMSGAONNSA-N 0 0 148.205 1.707 50 0 in-vitro ADAARN O=c1cnc2ccc[nH]c-2c1 39241810 351498754 /nfs/dbraw/zinc/49/87/54/351498754.db2.gz VIZYFHZVBGCOAH-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 ADAARN C[C@@H]1C(=O)NC[C@@H]1c1ccccc1 39223091 351498777 /nfs/dbraw/zinc/49/87/77/351498777.db2.gz YRVIJUAJJQDMCG-WPRPVWTQSA-N 0 0 175.231 1.536 50 0 in-vitro ADAARN O[C@H]1CNc2ccccc2C1 39244716 351498828 /nfs/dbraw/zinc/49/88/28/351498828.db2.gz BCUWDJPRIHGCRN-MRVPVSSYSA-N 0 0 149.193 1.016 50 0 in-vitro ADAARN Oc1ccc(-n2cccn2)cc1 39233423 351498855 /nfs/dbraw/zinc/49/88/55/351498855.db2.gz ZAWSQVRNWFGLQP-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vitro ADAARN CC(C)(O)c1ccc(Cl)nc1 39246982 351498945 /nfs/dbraw/zinc/49/89/45/351498945.db2.gz JLHGXOFXIAHWPC-UHFFFAOYSA-N 0 0 171.627 1.962 50 0 in-vitro ADAARN C[C@@H]1c2ccccc2C[C@@H]1O 39241503 351498991 /nfs/dbraw/zinc/49/89/91/351498991.db2.gz FNQQSDCQOLMENF-XCBNKYQSSA-N 0 0 148.205 1.707 50 0 in-vitro ADAARN Oc1ccc(-c2cc[nH]n2)cc1 39233422 351499061 /nfs/dbraw/zinc/49/90/61/351499061.db2.gz BMTMKKHYTIDVKH-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 ADAARN c1cnc2occc2c1 39225191 351499143 /nfs/dbraw/zinc/49/91/43/351499143.db2.gz RCFDIXKVOHJQPP-UHFFFAOYSA-N 0 0 119.123 1.828 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H]1CO 39243558 351499311 /nfs/dbraw/zinc/49/93/11/351499311.db2.gz YZDHUYYBHHBWMD-RQJHMYQMSA-N 0 0 114.188 1.415 50 0 in-vitro ADAARN Fc1nc(F)c(F)nc1F 39259478 351499778 /nfs/dbraw/zinc/49/97/78/351499778.db2.gz VFTWLRXDHOBEDB-UHFFFAOYSA-N 0 0 152.050 1.033 50 0 ADAARN O=Cc1cc(Cl)c[nH]1 39264064 351499962 /nfs/dbraw/zinc/49/99/62/351499962.db2.gz GGJKVFXJNGRIGR-UHFFFAOYSA-N 0 0 129.546 1.481 50 0 ADAARN C[C@@H]1CC(=O)NC[C@H](C)C1 39268980 351500034 /nfs/dbraw/zinc/50/00/34/351500034.db2.gz HWTDNNYOAGWISL-NKWVEPMBSA-N 0 0 141.214 1.169 50 0 in-vitro ADAARN O=c1cnc2cc(F)ccc2[nH]1 39268598 351500062 /nfs/dbraw/zinc/50/00/62/351500062.db2.gz SBPUELVBFXEMHH-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN OCc1cncc2ccccc12 39278331 351500397 /nfs/dbraw/zinc/50/03/97/351500397.db2.gz QWTIYWBQFLATTN-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN C[C@@H]1C(=O)N[C@H]1c1ccccc1 39367471 351500777 /nfs/dbraw/zinc/50/07/77/351500777.db2.gz NTBKASWPIFDNRJ-IONNQARKSA-N 0 0 161.204 1.494 50 0 in-vitro ADAARN O[C@@H](c1ccccc1)C(F)F 39348692 351500792 /nfs/dbraw/zinc/50/07/92/351500792.db2.gz XOYZGEQHDLLDHZ-ZETCQYMHSA-N 0 0 158.147 1.985 50 0 in-vitro ADAARN C[C@@H]1C(=O)N[C@@H]1c1ccccc1 39367474 351500975 /nfs/dbraw/zinc/50/09/75/351500975.db2.gz NTBKASWPIFDNRJ-CBAPKCEASA-N 0 0 161.204 1.494 50 0 in-vitro ADAARN OC1(c2nccs2)CCC1 39366335 351501019 /nfs/dbraw/zinc/50/10/19/351501019.db2.gz DZVAUUDEBFFNFY-UHFFFAOYSA-N 0 0 155.222 1.515 50 0 ADAARN Oc1ccccc1-n1ccnc1 39339553 351501164 /nfs/dbraw/zinc/50/11/64/351501164.db2.gz POIGXVYPRGOWQD-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vitro ADAARN O[C@H](c1ccccc1)C(F)F 39348691 351501172 /nfs/dbraw/zinc/50/11/72/351501172.db2.gz XOYZGEQHDLLDHZ-SSDOTTSWSA-N 0 0 158.147 1.985 50 0 in-vitro ADAARN CCOc1ccc(N)nc1C 39321720 351501239 /nfs/dbraw/zinc/50/12/39/351501239.db2.gz BATUATIMONERQY-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 in-vitro ADAARN c1cncc(-c2csnn2)c1 39332860 351501262 /nfs/dbraw/zinc/50/12/62/351501262.db2.gz IVVHPXARMPURMK-UHFFFAOYSA-N 0 0 163.205 1.600 50 0 in-vitro ADAARN OCCCC1CC1 39320533 351501317 /nfs/dbraw/zinc/50/13/17/351501317.db2.gz ISBNDFWSSCIEHO-UHFFFAOYSA-N 0 0 100.161 1.169 50 0 ADAARN O[C@H]1CCC[C@@H]1c1ccccn1 39644520 351503329 /nfs/dbraw/zinc/50/33/29/351503329.db2.gz GRSUKJPGLIHJRZ-SCZZXKLOSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN OCc1c[nH]c(Cc2ccccc2)n1 39369387 351501783 /nfs/dbraw/zinc/50/17/83/351501783.db2.gz XMKYXMNRMGDDGL-UHFFFAOYSA-N 0 0 188.230 1.493 50 0 in-vitro ADAARN OCCCc1ccsc1 39398271 351502113 /nfs/dbraw/zinc/50/21/13/351502113.db2.gz XVOALIXWMWNSLO-UHFFFAOYSA-N 0 0 142.223 1.673 50 0 ADAARN c1n[nH]cc1C1CC1 39411187 351502348 /nfs/dbraw/zinc/50/23/48/351502348.db2.gz FHHRJUAWRYSTJL-UHFFFAOYSA-N 0 0 108.144 1.287 50 0 in-vitro ADAARN O=c1ccc(-c2ccc(O)cc2)c[nH]1 39627665 351503117 /nfs/dbraw/zinc/50/31/17/351503117.db2.gz RMIMMZMFWOWQGJ-UHFFFAOYSA-N 0 0 187.198 1.748 50 0 ADAARN OCc1cn(-c2ccccc2)cn1 39642342 351503100 /nfs/dbraw/zinc/50/31/00/351503100.db2.gz GPEZMQWSEIUCFS-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 ADAARN OCCC(CCO)c1ccccc1 39646471 351503105 /nfs/dbraw/zinc/50/31/05/351503105.db2.gz FCODQYLSDNRUBJ-UHFFFAOYSA-N 0 0 180.247 1.535 50 0 ADAARN CC(C)C(=O)C1=C(O)CCC1 39642988 351503121 /nfs/dbraw/zinc/50/31/21/351503121.db2.gz OGLDCPSLJOKVMQ-SSDOTTSWSA-N 0 0 154.209 1.581 50 0 ADAARN O[C@H]1CCC[C@H]1c1ccccn1 39644519 351503128 /nfs/dbraw/zinc/50/31/28/351503128.db2.gz GRSUKJPGLIHJRZ-WPRPVWTQSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN OC[C@@H]1CC[C@H](c2ccccc2)O1 39473456 351503230 /nfs/dbraw/zinc/50/32/30/351503230.db2.gz ZHYMGWAEHDDKIB-WDEREUQCSA-N 0 0 178.231 1.899 50 0 in-vitro ADAARN O=Cc1cc(-n2ccnc2)cs1 39598714 351503255 /nfs/dbraw/zinc/50/32/55/351503255.db2.gz NETHONVYJZOPMN-UHFFFAOYSA-N 0 0 178.216 1.746 50 0 in-vitro ADAARN CCOc1nccc(Cl)n1 39433829 351503322 /nfs/dbraw/zinc/50/33/22/351503322.db2.gz ZNKCBAFPAIENRN-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 ADAARN OCC12CCC(CO)(CC1)CC2 39427388 351503411 /nfs/dbraw/zinc/50/34/11/351503411.db2.gz DLBHMXBDKPROEG-UHFFFAOYSA-N 0 0 170.252 1.312 50 0 ADAARN O[C@@H]1CCC[C@H]1c1ccccn1 39644521 351503432 /nfs/dbraw/zinc/50/34/32/351503432.db2.gz GRSUKJPGLIHJRZ-WCBMZHEXSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN OCc1ccc(OCCF)cc1 39624235 351503499 /nfs/dbraw/zinc/50/34/99/351503499.db2.gz KVZQAFXCQPFIJA-UHFFFAOYSA-N 0 0 170.183 1.527 50 0 ADAARN c1cc(-c2cnccn2)ccn1 39603726 351503528 /nfs/dbraw/zinc/50/35/28/351503528.db2.gz LGMAQUKSVXFRJG-UHFFFAOYSA-N 0 0 157.176 1.539 50 0 in-vitro ADAARN OCCCCc1cccnc1 39644661 351503535 /nfs/dbraw/zinc/50/35/35/351503535.db2.gz GPJCBIYBTLQPQG-UHFFFAOYSA-N 0 0 151.209 1.397 50 0 in-vitro ADAARN OC[C@@H]1CC[C@@H](c2ccccc2)O1 39473455 351503567 /nfs/dbraw/zinc/50/35/67/351503567.db2.gz ZHYMGWAEHDDKIB-QWRGUYRKSA-N 0 0 178.231 1.899 50 0 in-vitro ADAARN CC(C)C(=O)C1=C(O)CCC1 39642989 351503593 /nfs/dbraw/zinc/50/35/93/351503593.db2.gz OGLDCPSLJOKVMQ-ZETCQYMHSA-N 0 0 154.209 1.581 50 0 ADAARN CCOc1cc(CNC(C)=O)ccn1 40107533 351503973 /nfs/dbraw/zinc/50/39/73/351503973.db2.gz XBNAPADVDDAPAR-UHFFFAOYSA-N 0 0 194.234 1.116 50 0 ADAARN OC[C@H]1CCN(c2cccc(F)n2)C1 39961327 351504025 /nfs/dbraw/zinc/50/40/25/351504025.db2.gz CIKOLVHCNTXPCL-QMMMGPOBSA-N 0 0 196.225 1.039 50 0 in-vitro ADAARN CC[C@@H](C)NC(=O)CC[C@@H]1CCCO1 40073307 351504212 /nfs/dbraw/zinc/50/42/12/351504212.db2.gz MURIIPWACIXBQE-ZJUUUORDSA-N 0 0 199.294 1.860 50 0 ADAARN CC(C)C(=O)N[C@@H](C)Cn1cccn1 40091828 351504256 /nfs/dbraw/zinc/50/42/56/351504256.db2.gz ZERYVTIDYAXFRV-VIFPVBQESA-N 0 0 195.266 1.044 50 0 ADAARN CC[C@@H](C)NC(=O)CC[C@H]1CCCO1 40073309 351504359 /nfs/dbraw/zinc/50/43/59/351504359.db2.gz MURIIPWACIXBQE-NXEZZACHSA-N 0 0 199.294 1.860 50 0 ADAARN CCOc1ccc(C(=O)NOC)cc1 40049102 351504383 /nfs/dbraw/zinc/50/43/83/351504383.db2.gz OVEYUVHFHLBHDC-UHFFFAOYSA-N 0 0 195.218 1.377 50 0 ADAARN C[C@@H](c1cccs1)N(C)CC(N)=O 40013673 351504401 /nfs/dbraw/zinc/50/44/01/351504401.db2.gz QNEQJUHCEGTBCS-ZETCQYMHSA-N 0 0 198.291 1.226 50 0 ADAARN CCONC(=O)c1ccccc1C 40046949 351504464 /nfs/dbraw/zinc/50/44/64/351504464.db2.gz KXUSOKWJCXBIQV-UHFFFAOYSA-N 0 0 179.219 1.676 50 0 ADAARN OCCc1cc(F)ccc1F 39712998 351504476 /nfs/dbraw/zinc/50/44/76/351504476.db2.gz WIOQRCFOUIBCEB-UHFFFAOYSA-N 0 0 158.147 1.500 50 0 ADAARN CCOc1ccccc1C(=O)NOC 40040245 351504495 /nfs/dbraw/zinc/50/44/95/351504495.db2.gz MXERNHFMMMSJAQ-UHFFFAOYSA-N 0 0 195.218 1.377 50 0 ADAARN CCSc1nncn1C1CC1 40034504 351504505 /nfs/dbraw/zinc/50/45/05/351504505.db2.gz BKTZSSKDGMKWEU-UHFFFAOYSA-N 0 0 169.253 1.725 50 0 ADAARN O[C@H]1CCc2cc(F)ccc21 39947729 351504549 /nfs/dbraw/zinc/50/45/49/351504549.db2.gz FFJGCSVJFOTPEO-VIFPVBQESA-N 0 0 152.168 1.805 50 0 in-vitro ADAARN O=Cc1cnc(C2CC2)nc1 39957341 351504560 /nfs/dbraw/zinc/50/45/60/351504560.db2.gz MESDALXDBSNYMH-UHFFFAOYSA-N 0 0 148.165 1.167 50 0 in-vitro ADAARN CC(C)C(=O)NOCc1ccccc1 40033904 351504594 /nfs/dbraw/zinc/50/45/94/351504594.db2.gz BDKBFTZFBXGOJO-UHFFFAOYSA-N 0 0 193.246 1.890 50 0 ADAARN C[C@@H]1CN(C(=O)C2CCCC2)CCO1 40025586 351504677 /nfs/dbraw/zinc/50/46/77/351504677.db2.gz XYHQWZCYADDZKH-SECBINFHSA-N 0 0 197.278 1.424 50 0 ADAARN OC[C@@H]1CCN(c2cccc(F)n2)C1 39961328 351504729 /nfs/dbraw/zinc/50/47/29/351504729.db2.gz CIKOLVHCNTXPCL-MRVPVSSYSA-N 0 0 196.225 1.039 50 0 in-vitro ADAARN C[C@@H](Sc1ccccc1F)C(N)=O 39978328 351504742 /nfs/dbraw/zinc/50/47/42/351504742.db2.gz CRMQJECEWZYKFU-ZCFIWIBFSA-N 0 0 199.250 1.792 50 0 ADAARN OCc1ccc(N2CCCC2)nc1F 39961339 351504793 /nfs/dbraw/zinc/50/47/93/351504793.db2.gz RNUQRVOOLHSXKN-UHFFFAOYSA-N 0 0 196.225 1.313 50 0 in-vitro ADAARN CC(C)CCC(=O)Nc1ccn(C)n1 39994017 351504798 /nfs/dbraw/zinc/50/47/98/351504798.db2.gz WZZXLHPNZHCUFS-UHFFFAOYSA-N 0 0 195.266 1.795 50 0 ADAARN C[C@@H](Sc1ccc(F)cc1)C(N)=O 40159907 351504848 /nfs/dbraw/zinc/50/48/48/351504848.db2.gz HVASTDPUHCUZKA-ZCFIWIBFSA-N 0 0 199.250 1.792 50 0 ADAARN O=Cc1cc(Br)no1 40448372 351507638 /nfs/dbraw/zinc/50/76/38/351507638.db2.gz RXGNLDFDLLMAJZ-UHFFFAOYSA-N 0 0 175.969 1.250 50 0 in-vitro ADAARN CC(C)C(=O)N[C@H](C)Cn1cccn1 40091831 351504912 /nfs/dbraw/zinc/50/49/12/351504912.db2.gz ZERYVTIDYAXFRV-SECBINFHSA-N 0 0 195.266 1.044 50 0 ADAARN O[C@@H]1CCc2cc(F)ccc21 39947730 351504928 /nfs/dbraw/zinc/50/49/28/351504928.db2.gz FFJGCSVJFOTPEO-SECBINFHSA-N 0 0 152.168 1.805 50 0 in-vitro ADAARN OCCc1cc(F)c(F)c(F)c1 39712999 351504941 /nfs/dbraw/zinc/50/49/41/351504941.db2.gz VGWRUVISALLMOW-UHFFFAOYSA-N 0 0 176.137 1.639 50 0 ADAARN C[C@@H](O)c1ccc2c(c1)CC(=O)N2 40255360 351505312 /nfs/dbraw/zinc/50/53/12/351505312.db2.gz NLGRBBXVQWRUMU-ZCFIWIBFSA-N 0 0 177.203 1.235 50 0 in-vitro ADAARN OCCn1ccnc1-c1ccccc1 40228492 351505500 /nfs/dbraw/zinc/50/55/00/351505500.db2.gz VQSGFZQEBQUKEP-UHFFFAOYSA-N 0 0 188.230 1.542 50 0 ADAARN OC[C@@H]1CCCN(c2nccs2)C1 40418580 351506334 /nfs/dbraw/zinc/50/63/34/351506334.db2.gz ODYQKFJHEOVILX-MRVPVSSYSA-N 0 0 198.291 1.352 50 0 ADAARN O=c1[nH]c2cc(F)c(Cl)cc2[nH]1 40448211 351506631 /nfs/dbraw/zinc/50/66/31/351506631.db2.gz MLLYPEORWDUMKB-UHFFFAOYSA-N 0 0 186.573 1.649 50 0 ADAARN O[C@H]1CCc2c(Cl)ccnc21 40442719 351506853 /nfs/dbraw/zinc/50/68/53/351506853.db2.gz OXHBZGCVWSXMNS-ZETCQYMHSA-N 0 0 169.611 1.715 50 0 in-vitro ADAARN O=c1cc[nH]c(C(F)(F)F)c1 40434398 351507080 /nfs/dbraw/zinc/50/70/80/351507080.db2.gz LKHCWMQMRXAPHX-UHFFFAOYSA-N 0 0 163.098 1.394 50 0 in-vitro ADAARN OCc1cc2cc(F)ccc2[nH]1 40538153 351507527 /nfs/dbraw/zinc/50/75/27/351507527.db2.gz GNKLLFOAQDNTKH-UHFFFAOYSA-N 0 0 165.167 1.799 50 0 ADAARN OCc1ccc2c(c1)C=C2 40448801 351507708 /nfs/dbraw/zinc/50/77/08/351507708.db2.gz CUVVWDAHRRSSII-UHFFFAOYSA-N 0 0 132.162 1.663 50 0 ADAARN CC[C@@H](C)[C@H]([NH3+])CCC(=O)[O-] 40448985 351507909 /nfs/dbraw/zinc/50/79/09/351507909.db2.gz DVEQYBXCFNPUGR-RNFRBKRXSA-N 0 0 159.229 1.225 50 0 ADAARN CC(C)C(=O)Nc1nnc(C(C)C)[nH]1 40451266 351508076 /nfs/dbraw/zinc/50/80/76/351508076.db2.gz SLYUVNAQTRNYDK-UHFFFAOYSA-N 0 0 196.254 1.523 50 0 ADAARN O=Cc1nc2cc(F)ccc2[nH]1 40448825 351508097 /nfs/dbraw/zinc/50/80/97/351508097.db2.gz XTQRRWMIWMTBDL-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 in-vitro ADAARN OCc1cc2ccc(F)cc2[nH]1 40538235 351508170 /nfs/dbraw/zinc/50/81/70/351508170.db2.gz XKTVSMSACXYVSH-UHFFFAOYSA-N 0 0 165.167 1.799 50 0 ADAARN O=Cc1cc2ncccc2[nH]1 40448717 351508199 /nfs/dbraw/zinc/50/81/99/351508199.db2.gz DQSXESUAVDEVJI-UHFFFAOYSA-N 0 0 146.149 1.375 50 0 in-vitro ADAARN CCOc1cccc2onc(N)c12 40449378 351508211 /nfs/dbraw/zinc/50/82/11/351508211.db2.gz SLZIKPVLJWEOFJ-UHFFFAOYSA-N 0 0 178.191 1.809 50 0 ADAARN Oc1cncc(C(F)(F)F)c1 40546584 351508701 /nfs/dbraw/zinc/50/87/01/351508701.db2.gz YUUZFMWMDPHTQS-UHFFFAOYSA-N 0 0 163.098 1.806 50 0 in-vitro ADAARN O=Cc1cnn(C(F)F)c1 40544248 351508919 /nfs/dbraw/zinc/50/89/19/351508919.db2.gz GCVIZGROEHEVRV-UHFFFAOYSA-N 0 0 146.096 1.091 50 0 ADAARN OCc1csc(C2CC2)n1 40539371 351509023 /nfs/dbraw/zinc/50/90/23/351509023.db2.gz VKWKFTDGZIIVGT-UHFFFAOYSA-N 0 0 155.222 1.513 50 0 ADAARN c1ccc(CNCc2cn[nH]n2)cc1 41050775 351514863 /nfs/dbraw/zinc/51/48/63/351514863.db2.gz XCKLTJZKOQETJR-UHFFFAOYSA-N 0 0 188.234 1.095 50 0 ADAARN c1nnc(C2CCCC2)[nH]1 41057819 351516282 /nfs/dbraw/zinc/51/62/82/351516282.db2.gz ZINKSVIPXHPJIU-UHFFFAOYSA-N 0 0 137.186 1.462 50 0 in-vitro ADAARN OCCc1ccc2c(c1)CCC2 41167765 351517197 /nfs/dbraw/zinc/51/71/97/351517197.db2.gz LKFBPUOGEAPFGQ-UHFFFAOYSA-N 0 0 162.232 1.710 50 0 in-vitro ADAARN OCc1c[nH]nc1-c1ccccc1 41639542 351518167 /nfs/dbraw/zinc/51/81/67/351518167.db2.gz ZHQAKFGSWPXCPH-UHFFFAOYSA-N 0 0 174.203 1.569 50 0 ADAARN OCCCNc1ccc(F)c(F)c1 41579792 351518182 /nfs/dbraw/zinc/51/81/82/351518182.db2.gz ZDCXUVXWKARNLW-UHFFFAOYSA-N 0 0 187.189 1.759 50 0 ADAARN O=c1ccc(-c2cccc(O)c2)n[nH]1 41631320 351518392 /nfs/dbraw/zinc/51/83/92/351518392.db2.gz XZJJVTCGDNXMHT-UHFFFAOYSA-N 0 0 188.186 1.143 50 0 in-vitro ADAARN C[C@@H](SC1CCCC1)C(N)=O 41391451 351518860 /nfs/dbraw/zinc/51/88/60/351518860.db2.gz CUIHWQPVFSNRFL-ZCFIWIBFSA-N 0 0 173.281 1.536 50 0 ADAARN c1cnn(C2CC2)c1 41367059 351518865 /nfs/dbraw/zinc/51/88/65/351518865.db2.gz YWLZMOUAZWHRFP-UHFFFAOYSA-N 0 0 108.144 1.218 50 0 in-vitro ADAARN O=Cc1cnc2ccc(Cl)nn12 42684278 351524458 /nfs/dbraw/zinc/52/44/58/351524458.db2.gz WYUDQEUQUMBLRF-UHFFFAOYSA-N 0 0 181.582 1.195 50 0 in-vitro ADAARN C[C@@H]1CC=C2[C@@H](C1)OC(=O)[C@@H]2C 42784411 351524787 /nfs/dbraw/zinc/52/47/87/351524787.db2.gz NOSVNHVKMHWUAI-ZXFLCMHBSA-N 0 0 166.220 1.904 50 0 ADAARN C[C@@H]1C(=O)O[C@@H]2C[C@H](C)CC=C12 42784409 351524928 /nfs/dbraw/zinc/52/49/28/351524928.db2.gz NOSVNHVKMHWUAI-BKPPORCPSA-N 0 0 166.220 1.904 50 0 ADAARN OCCCNc1cccc(Cl)n1 42783959 351524986 /nfs/dbraw/zinc/52/49/86/351524986.db2.gz YEYRSHIIWCYOFC-UHFFFAOYSA-N 0 0 186.642 1.529 50 0 ADAARN CC(C)C[N@@H+]1CC[C@H](CC(=O)[O-])C1 42784365 351525081 /nfs/dbraw/zinc/52/50/81/351525081.db2.gz INWZNCOPMDMAAP-SECBINFHSA-N 0 0 185.267 1.439 50 0 ADAARN OCCOCC1CCCC1 42784378 351525297 /nfs/dbraw/zinc/52/52/97/351525297.db2.gz KUUYTISRRGLDEI-UHFFFAOYSA-N 0 0 144.214 1.186 50 0 ADAARN CC(C)C[N@@H+]1CC[C@@H](CC(=O)[O-])C1 42784366 351525336 /nfs/dbraw/zinc/52/53/36/351525336.db2.gz INWZNCOPMDMAAP-VIFPVBQESA-N 0 0 185.267 1.439 50 0 ADAARN CC(C)C[N@@H+]1CCC[C@H](CC(=O)[O-])C1 42784351 351525427 /nfs/dbraw/zinc/52/54/27/351525427.db2.gz QWQPLFHJYSHPQB-SNVBAGLBSA-N 0 0 199.294 1.829 50 0 ADAARN O[C@H]1CCN(c2cccc(Cl)n2)C1 42783655 351525510 /nfs/dbraw/zinc/52/55/10/351525510.db2.gz LPHWEYJVBHTFQX-ZETCQYMHSA-N 0 0 198.653 1.306 50 0 ADAARN CC(C)C[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 42784352 351525523 /nfs/dbraw/zinc/52/55/23/351525523.db2.gz QWQPLFHJYSHPQB-JTQLQIEISA-N 0 0 199.294 1.829 50 0 ADAARN CCOC(=O)C[C@@H]1CC[C@H](C)C1=O 43214826 351526160 /nfs/dbraw/zinc/52/61/60/351526160.db2.gz ZSLFZZGDVRCOKL-YUMQZZPRSA-N 0 0 184.235 1.555 50 0 ADAARN O[C@@H]1OCO[C@H]1C1CCCCC1 43199025 351526179 /nfs/dbraw/zinc/52/61/79/351526179.db2.gz RBWYOSLENLVLIK-DTWKUNHWSA-N 0 0 172.224 1.258 50 0 ADAARN O=Cc1[nH]ccc1Cl 43199172 351526442 /nfs/dbraw/zinc/52/64/42/351526442.db2.gz 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351535340 /nfs/dbraw/zinc/53/53/40/351535340.db2.gz JWIVEBVXUQYMTC-UHFFFAOYSA-N 0 0 150.181 1.037 50 0 ADAARN CC(C)C1=NCCO1 44082665 351535442 /nfs/dbraw/zinc/53/54/42/351535442.db2.gz FVEZUCIZWRDMSJ-UHFFFAOYSA-N 0 0 113.160 1.071 50 0 in-vitro ADAARN O=c1cc(C2CCCCC2)nc[nH]1 44119016 351535685 /nfs/dbraw/zinc/53/56/85/351535685.db2.gz RAKOFACYWLWFHF-UHFFFAOYSA-N 0 0 178.235 1.818 50 0 ADAARN OCc1c(Cl)cncc1Cl 44198607 351536375 /nfs/dbraw/zinc/53/63/75/351536375.db2.gz PWGOKQLNXKOIHM-UHFFFAOYSA-N 0 0 178.018 1.881 50 0 in-vitro ADAARN O=c1cc[nH]c2c(Cl)nccc12 44137967 351536815 /nfs/dbraw/zinc/53/68/15/351536815.db2.gz YWRIBUJMHLNUFK-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN OCc1ccc(F)cc1O 44198973 351536396 /nfs/dbraw/zinc/53/63/96/351536396.db2.gz LGOJGBZWGPBOOQ-UHFFFAOYSA-N 0 0 142.129 1.024 50 0 ADAARN O=c1ccnc2cc(Cl)[nH]cc1-2 44137969 351536475 /nfs/dbraw/zinc/53/64/75/351536475.db2.gz JCXJMXCMHOCSSO-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN 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C[C@@H]1C=CC2=C(CCC2)NC1=O 45027618 351542318 /nfs/dbraw/zinc/54/23/18/351542318.db2.gz QGZBSUXDURPPIU-SSDOTTSWSA-N 0 0 163.220 1.747 50 0 ADAARN OC12CC[C@H]3CC[C@H](CC1)C32 45069752 351542361 /nfs/dbraw/zinc/54/23/61/351542361.db2.gz DSJRZUKMRBVKHA-LGUIWLBCSA-N 0 0 152.237 1.948 50 0 ADAARN OCCc1c(Cl)ncnc1Cl 45028266 351542408 /nfs/dbraw/zinc/54/24/08/351542408.db2.gz OTBRMFUGQGCCMO-UHFFFAOYSA-N 0 0 193.033 1.318 50 0 in-vitro ADAARN O[C@H]1CCC1=C1CCC1 45069813 351542454 /nfs/dbraw/zinc/54/24/54/351542454.db2.gz POCVIFRMYBFSMW-QMMMGPOBSA-N 0 0 124.183 1.622 50 0 ADAARN S=C1O[C@H]2CC3CC(C3)C[C@@H]2O1 45027936 351542455 /nfs/dbraw/zinc/54/24/55/351542455.db2.gz DZFLLTWOAYAFMG-GHNGIAPOSA-N 0 0 184.260 1.875 50 0 ADAARN O=c1ccccn1OC1CCCC1 45069137 351542475 /nfs/dbraw/zinc/54/24/75/351542475.db2.gz CGVOCIOXWNRLCE-UHFFFAOYSA-N 0 0 179.219 1.220 50 0 ADAARN O=Cc1nc2c(O)cccc2s1 45237850 351543059 /nfs/dbraw/zinc/54/30/59/351543059.db2.gz VVWKVIFXTJIDRV-UHFFFAOYSA-N 0 0 179.200 1.814 50 0 ADAARN OCc1nc2ccc(F)cc2s1 45236435 351543103 /nfs/dbraw/zinc/54/31/03/351543103.db2.gz JFMAENBYNXKRTD-UHFFFAOYSA-N 0 0 183.207 1.928 50 0 ADAARN OCc1ccc2scnc2c1 45236084 351543368 /nfs/dbraw/zinc/54/33/68/351543368.db2.gz SGVXXFVXTHWXCR-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 in-vitro ADAARN c1cncc(-c2ccno2)c1 45787096 351543548 /nfs/dbraw/zinc/54/35/48/351543548.db2.gz GEZQSKBSGAYBIG-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 ADAARN O=Cc1c[nH]c(=O)c2ccccc12 45328736 351543660 /nfs/dbraw/zinc/54/36/60/351543660.db2.gz NQYUPIHTJCUWKA-UHFFFAOYSA-N 0 0 173.171 1.341 50 0 ADAARN O=c1cnc2c(F)cccc2[nH]1 45823579 351544115 /nfs/dbraw/zinc/54/41/15/351544115.db2.gz QQUYDLGJURPFCY-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 ADAARN O=Cc1cc(C(F)(F)F)[nH]n1 47476091 351544153 /nfs/dbraw/zinc/54/41/53/351544153.db2.gz ILVBFKAVWNSXGZ-UHFFFAOYSA-N 0 0 164.086 1.241 50 0 in-vitro ADAARN O=Cc1cncc(-c2cccnc2)c1 47214396 351544267 /nfs/dbraw/zinc/54/42/67/351544267.db2.gz YVLWSVFFRAXFNF-UHFFFAOYSA-N 0 0 184.198 1.956 50 0 ADAARN S=c1cc(-n2cccn2)nc[nH]1 45918655 351544426 /nfs/dbraw/zinc/54/44/26/351544426.db2.gz OEUOQQLSLULPLE-UHFFFAOYSA-N 0 0 178.220 1.325 50 0 ADAARN O=Cc1cc(F)ccn1 47212202 351544637 /nfs/dbraw/zinc/54/46/37/351544637.db2.gz WRKFEQUUQYBTPF-UHFFFAOYSA-N 0 0 125.102 1.033 50 0 ADAARN O=c1cnc2ccc(F)cc2[nH]1 45823559 351545061 /nfs/dbraw/zinc/54/50/61/351545061.db2.gz WQSBOFHCYAGWJZ-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN Cc1nnc(CN2CCCC[C@@H]2C)o1 48343995 351545391 /nfs/dbraw/zinc/54/53/91/351545391.db2.gz VSBDXGGKWNBICL-QMMMGPOBSA-N 0 0 195.266 1.752 50 0 ADAARN Cc1nnc(CN2CCCC[C@H]2C)o1 48343996 351545483 /nfs/dbraw/zinc/54/54/83/351545483.db2.gz VSBDXGGKWNBICL-MRVPVSSYSA-N 0 0 195.266 1.752 50 0 ADAARN OCc1ccn(-c2ccccc2)n1 48368613 351545592 /nfs/dbraw/zinc/54/55/92/351545592.db2.gz LOPWSQUDSPCZMD-UHFFFAOYSA-N 0 0 174.203 1.365 50 0 ADAARN OCC1CCN(CC(F)(F)F)CC1 47958734 351546096 /nfs/dbraw/zinc/54/60/96/351546096.db2.gz CJUSUBQANRFWAA-UHFFFAOYSA-N 0 0 197.200 1.253 50 0 in-vitro ADAARN Oc1cccc(-c2cn[nH]c2)c1 47844180 351546377 /nfs/dbraw/zinc/54/63/77/351546377.db2.gz PSYYOXSEZAFDHF-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 in-vitro ADAARN C[C@@H](Sc1ccccn1)C(N)=O 48343932 351546400 /nfs/dbraw/zinc/54/64/00/351546400.db2.gz WKMKLNSLFHHXGQ-ZCFIWIBFSA-N 0 0 182.248 1.048 50 0 ADAARN O=Cc1ccc2c(n1)NCCC2 49582223 351546711 /nfs/dbraw/zinc/54/67/11/351546711.db2.gz GJAACFNQDNFJNX-UHFFFAOYSA-N 0 0 162.192 1.252 50 0 in-vitro ADAARN OC[C@H]1CCCN1c1ccccn1 48865258 351546845 /nfs/dbraw/zinc/54/68/45/351546845.db2.gz CWTZVPOJPUXUKB-SECBINFHSA-N 0 0 178.235 1.043 50 0 in-vitro ADAARN O=c1ccc(Oc2ccccc2)n[nH]1 49089842 351547120 /nfs/dbraw/zinc/54/71/20/351547120.db2.gz KHTZJZTUOROSFN-UHFFFAOYSA-N 0 0 188.186 1.975 50 0 ADAARN Oc1cccc2cnoc12 49584985 351547467 /nfs/dbraw/zinc/54/74/67/351547467.db2.gz IUWKCOMOHIDVRE-UHFFFAOYSA-N 0 0 135.122 1.533 50 0 in-vitro ADAARN OCc1cc(C2CC2)no1 49584932 351547482 /nfs/dbraw/zinc/54/74/82/351547482.db2.gz JSAGCRJDUAYEFD-UHFFFAOYSA-N 0 0 139.154 1.044 50 0 in-vitro ADAARN OC[C@@H]1CCCN1c1ccccn1 48865260 351547532 /nfs/dbraw/zinc/54/75/32/351547532.db2.gz CWTZVPOJPUXUKB-VIFPVBQESA-N 0 0 178.235 1.043 50 0 in-vitro ADAARN C[C@@H]1CN(C[C@@H]2CCCO2)CCC1=O 49693394 351548863 /nfs/dbraw/zinc/54/88/63/351548863.db2.gz HDGVSLAEBSMFSD-ZJUUUORDSA-N 0 0 197.278 1.076 50 0 ADAARN Cc1ccc(CS(N)(=O)=O)cc1C 49668909 351548874 /nfs/dbraw/zinc/54/88/74/351548874.db2.gz FNZVMYIPUKLUEJ-UHFFFAOYSA-N 0 0 199.275 1.092 50 0 in-vitro ADAARN C[C@H]1CN(C[C@@H]2CCCO2)CCC1=O 49693395 351549082 /nfs/dbraw/zinc/54/90/82/351549082.db2.gz HDGVSLAEBSMFSD-UWVGGRQHSA-N 0 0 197.278 1.076 50 0 ADAARN O=Cc1c[nH]nc1-c1ccsc1 50338618 351552852 /nfs/dbraw/zinc/55/28/52/351552852.db2.gz LVHIWROIPVTAQF-UHFFFAOYSA-N 0 0 178.216 1.951 50 0 in-vitro ADAARN O=Cc1ccc(N2CCC(O)CC2)o1 50544100 351554342 /nfs/dbraw/zinc/55/43/42/351554342.db2.gz QICDRDTZJLPZGN-UHFFFAOYSA-N 0 0 195.218 1.053 50 0 in-vitro ADAARN C[C@@H](c1ccccc1)S(N)(=O)=O 50350355 351554532 /nfs/dbraw/zinc/55/45/32/351554532.db2.gz SPSQEKCXVRMSBW-ZETCQYMHSA-N 0 0 185.248 1.036 50 0 in-vitro ADAARN OCCn1ncc2ccccc21 50526951 351554565 /nfs/dbraw/zinc/55/45/65/351554565.db2.gz UBXONPAHYWWLMR-UHFFFAOYSA-N 0 0 162.192 1.029 50 0 in-vitro ADAARN S=CNC1CCCCC1 51144728 351556840 /nfs/dbraw/zinc/55/68/40/351556840.db2.gz BJVFTQKNCKGAQV-UHFFFAOYSA-N 0 0 143.255 1.866 50 0 ADAARN CC(C)(O)c1cccnc1F 51951623 351561518 /nfs/dbraw/zinc/56/15/18/351561518.db2.gz GVXPGLMUSNPHPA-UHFFFAOYSA-N 0 0 155.172 1.448 50 0 in-vitro ADAARN OCc1cn(C2CCCCC2)nn1 52221723 351564848 /nfs/dbraw/zinc/56/48/48/351564848.db2.gz UNEKBJHHSKPZEJ-UHFFFAOYSA-N 0 0 181.239 1.276 50 0 ADAARN CCSCc1ccnc(N)c1 52755855 351567386 /nfs/dbraw/zinc/56/73/86/351567386.db2.gz KPGHJIJIUVNBBD-UHFFFAOYSA-N 0 0 168.265 1.917 50 0 ADAARN CCSCc1cccnc1N 52755850 351568074 /nfs/dbraw/zinc/56/80/74/351568074.db2.gz GCQQZXIZLRGDJW-UHFFFAOYSA-N 0 0 168.265 1.917 50 0 ADAARN CCOc1ccnc2[nH]ccc12 52514018 351568187 /nfs/dbraw/zinc/56/81/87/351568187.db2.gz KRYAWEHDTJSEAG-UHFFFAOYSA-N 0 0 162.192 1.962 50 0 ADAARN O=c1ccccn1C(F)F 57354540 351578371 /nfs/dbraw/zinc/57/83/71/351578371.db2.gz DEYHNOZVCPVIQL-UHFFFAOYSA-N 0 0 145.108 1.243 50 0 in-vitro ADAARN O[C@@H](c1ccccc1)c1cncnc1 52886793 351568521 /nfs/dbraw/zinc/56/85/21/351568521.db2.gz MSABLPGMOIPFFY-NSHDSACASA-N 0 0 186.214 1.558 50 0 ADAARN C[C@@H]1NCc2ccccc2NC1=O 53014294 351568549 /nfs/dbraw/zinc/56/85/49/351568549.db2.gz SBBGNRXYCGCZGA-ZETCQYMHSA-N 0 0 176.219 1.117 50 0 ADAARN CCOc1cc(Cl)nc(C)n1 52834832 351569090 /nfs/dbraw/zinc/56/90/90/351569090.db2.gz DLCZMZFAKWMXCA-UHFFFAOYSA-N 0 0 172.615 1.837 50 0 in-vitro ADAARN O[C@H]1CCC[C@@H]1c1cccnc1 53751741 351569846 /nfs/dbraw/zinc/56/98/46/351569846.db2.gz SOLROTABCALFNY-ZJUUUORDSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN O[C@@H]1CCC[C@H]1c1cccnc1 53751742 351569990 /nfs/dbraw/zinc/56/99/90/351569990.db2.gz SOLROTABCALFNY-VHSXEESVSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN O[C@H]1CCC[C@H]1c1cccnc1 53751739 351570326 /nfs/dbraw/zinc/57/03/26/351570326.db2.gz SOLROTABCALFNY-UWVGGRQHSA-N 0 0 163.220 1.710 50 0 in-vitro ADAARN OCCOc1ccnc2ccccc12 53994797 351570866 /nfs/dbraw/zinc/57/08/66/351570866.db2.gz YNLWMAAGRSJGCB-UHFFFAOYSA-N 0 0 189.214 1.606 50 0 ADAARN OCc1ccnc(-c2ccccc2)n1 54793025 351574742 /nfs/dbraw/zinc/57/47/42/351574742.db2.gz AOCGPYPSAHFBSW-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 in-vitro ADAARN O=Cc1[nH]ccc1Br 54965108 351576743 /nfs/dbraw/zinc/57/67/43/351576743.db2.gz LQCFDVADSYYMLI-UHFFFAOYSA-N 0 0 173.997 1.590 50 0 ADAARN CC[C@@H](C)[C@@H](N)C(F)(F)F 57218867 351577122 /nfs/dbraw/zinc/57/71/22/351577122.db2.gz IIRLSLVVRQOEDF-RFZPGFLSSA-N 0 0 155.163 1.922 50 0 in-vitro ADAARN CC(=O)Cc1nc(C)cs1 55266831 351577134 /nfs/dbraw/zinc/57/71/34/351577134.db2.gz UNHLIHFLAIAZRV-UHFFFAOYSA-N 0 0 155.222 1.583 50 0 ADAARN OCc1cc(Cl)c2nccn2c1 57218535 351577295 /nfs/dbraw/zinc/57/72/95/351577295.db2.gz VWRGCSQCPZUJCB-UHFFFAOYSA-N 0 0 182.610 1.480 50 0 in-vitro ADAARN OC[C@H]1C[C@@H]1C(F)(F)F 57218872 351577379 /nfs/dbraw/zinc/57/73/79/351577379.db2.gz YZAYHNYHJCPNAR-DMTCNVIQSA-N 0 0 140.104 1.177 50 0 ADAARN OCC1=Cc2ccccc21 55167784 351577692 /nfs/dbraw/zinc/57/76/92/351577692.db2.gz DZZACTIXQITJJU-UHFFFAOYSA-N 0 0 132.162 1.533 50 0 ADAARN CC[C@@H](C)[C@H](N)C(F)(F)F 57218865 351577723 /nfs/dbraw/zinc/57/77/23/351577723.db2.gz IIRLSLVVRQOEDF-UHNVWZDZSA-N 0 0 155.163 1.922 50 0 in-vitro ADAARN O=C([O-])[C@H]1CC[C@@H]2CCCC[N@@H+]21 57354510 351578167 /nfs/dbraw/zinc/57/81/67/351578167.db2.gz AMIOMOLVGNISHY-JGVFFNPUSA-N 0 0 169.224 1.088 50 0 in-vitro ADAARN OCc1cc(-c2ccccc2F)no1 57488727 351578676 /nfs/dbraw/zinc/57/86/76/351578676.db2.gz IIYKJLFWWAQROU-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN O=C([O-])[C@H]1CC[C@H]2CCCC[N@@H+]21 57354511 351578769 /nfs/dbraw/zinc/57/87/69/351578769.db2.gz AMIOMOLVGNISHY-HTQZYQBOSA-N 0 0 169.224 1.088 50 0 in-vitro ADAARN CCO[C@@H](C)C(=O)Nc1ccccn1 58198075 351579589 /nfs/dbraw/zinc/57/95/89/351579589.db2.gz IFLWIELEEWZHKC-QMMMGPOBSA-N 0 0 194.234 1.445 50 0 ADAARN CC(C)CNC(=O)CC[C@@H]1CCCO1 58293972 351579706 /nfs/dbraw/zinc/57/97/06/351579706.db2.gz NSDFRDUZSQSNFR-JTQLQIEISA-N 0 0 199.294 1.718 50 0 ADAARN CCOc1ncccc1C(=O)N(C)C 58313393 351579758 /nfs/dbraw/zinc/57/97/58/351579758.db2.gz FXLCBVVYURBPIJ-UHFFFAOYSA-N 0 0 194.234 1.182 50 0 ADAARN CC(C)C(=O)N[C@H](C)Cn1ccnc1 58087443 351579768 /nfs/dbraw/zinc/57/97/68/351579768.db2.gz JOIFFSGINFPGIQ-SECBINFHSA-N 0 0 195.266 1.044 50 0 ADAARN CCO[C@H](C)C(=O)Nc1ccccn1 58198076 351579802 /nfs/dbraw/zinc/57/98/02/351579802.db2.gz IFLWIELEEWZHKC-MRVPVSSYSA-N 0 0 194.234 1.445 50 0 ADAARN C[C@@H]1Oc2ccc(F)cc2NC1=O 58235319 351579833 /nfs/dbraw/zinc/57/98/33/351579833.db2.gz YXPWKASGRAGXCE-YFKPBYRVSA-N 0 0 181.166 1.545 50 0 ADAARN CC(C)C(=O)N[C@@H](C)c1cccnc1 58295317 351579924 /nfs/dbraw/zinc/57/99/24/351579924.db2.gz VXWKLDLRMILZIO-VIFPVBQESA-N 0 0 192.262 1.915 50 0 ADAARN CC(C)C(=O)c1nccn1C 58038267 351580026 /nfs/dbraw/zinc/58/00/26/351580026.db2.gz ZIUIMDUAQDVPCB-UHFFFAOYSA-N 0 0 152.197 1.259 50 0 in-vitro ADAARN CC(C)CNC(=O)CC[C@H]1CCCO1 58293974 351580139 /nfs/dbraw/zinc/58/01/39/351580139.db2.gz NSDFRDUZSQSNFR-SNVBAGLBSA-N 0 0 199.294 1.718 50 0 ADAARN CC(C)C(=O)N[C@@H](C)Cn1ccnc1 58087437 351580240 /nfs/dbraw/zinc/58/02/40/351580240.db2.gz JOIFFSGINFPGIQ-VIFPVBQESA-N 0 0 195.266 1.044 50 0 ADAARN c1ccc(CN2COCCOC2)cc1 59085331 351580826 /nfs/dbraw/zinc/58/08/26/351580826.db2.gz RPCDMNZVBSZIGP-UHFFFAOYSA-N 0 0 193.246 1.450 50 0 in-vitro ADAARN O=c1cc(CO)[nH]c2ccccc12 59075574 351580910 /nfs/dbraw/zinc/58/09/10/351580910.db2.gz HNCBVLVZMRJJBP-UHFFFAOYSA-N 0 0 175.187 1.020 50 0 ADAARN C[C@@H]1Nc2ccccc2C(=O)N1C 59047392 351581218 /nfs/dbraw/zinc/58/12/18/351581218.db2.gz RJXMOZGBHMZNRM-SSDOTTSWSA-N 0 0 176.219 1.530 50 0 ADAARN O=Cc1cnc(C2CC2)o1 58517497 351581230 /nfs/dbraw/zinc/58/12/30/351581230.db2.gz RMYLHMXQZVNBLW-UHFFFAOYSA-N 0 0 137.138 1.365 50 0 in-vitro ADAARN OC1CCC2(CCCO2)CC1 59177870 351581424 /nfs/dbraw/zinc/58/14/24/351581424.db2.gz FRAPMABDQXZKQW-UHFFFAOYSA-N 0 0 156.225 1.471 50 0 ADAARN c1coc(C2CC2)n1 58517466 351581568 /nfs/dbraw/zinc/58/15/68/351581568.db2.gz LTZYIPIPFQSUKI-UHFFFAOYSA-N 0 0 109.128 1.552 50 0 ADAARN O=Cc1cc(O)cc(F)c1 58824993 351581576 /nfs/dbraw/zinc/58/15/76/351581576.db2.gz ZPFKVITWFGSOHH-UHFFFAOYSA-N 0 0 140.113 1.344 50 0 in-vitro ADAARN Cc1cc(NN)ccc1F 61118035 351582333 /nfs/dbraw/zinc/58/23/33/351582333.db2.gz VKCKWATUFWOYJJ-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 ADAARN Cc1cc(C=O)c(C)n1-c1ccon1 61685410 351583685 /nfs/dbraw/zinc/58/36/85/351583685.db2.gz YXLFYPORWCHEAC-UHFFFAOYSA-N 0 0 190.202 1.895 50 0 ADAARN OCc1nc(C(F)(F)F)cs1 61802216 351583957 /nfs/dbraw/zinc/58/39/57/351583957.db2.gz VIGAFTQUOHZWIC-UHFFFAOYSA-N 0 0 183.154 1.654 50 0 in-vitro ADAARN O=Cc1nc2c(s1)COCC2 61798503 351584030 /nfs/dbraw/zinc/58/40/30/351584030.db2.gz FRKPPSJVZYIRPN-UHFFFAOYSA-N 0 0 169.205 1.028 50 0 in-vitro ADAARN OCc1nc(-c2ccccn2)cs1 61802778 351584705 /nfs/dbraw/zinc/58/47/05/351584705.db2.gz HRRZIYSZZKAVOA-UHFFFAOYSA-N 0 0 192.243 1.697 50 0 in-vitro ADAARN O=Cc1nc(-c2ccccc2)c[nH]1 62151947 351585811 /nfs/dbraw/zinc/58/58/11/351585811.db2.gz OIZJTDJQBZIIAH-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CC[C@H](C(=O)[O-])C1 62134262 351585869 /nfs/dbraw/zinc/58/58/69/351585869.db2.gz INLWBMVZZJYZIK-QMMMGPOBSA-N 0 0 171.240 1.049 50 0 in-vitro ADAARN O=c1[nH]c2cc(F)cc(F)c2[nH]1 62152724 351585912 /nfs/dbraw/zinc/58/59/12/351585912.db2.gz WYUDQMPZFGJEFY-UHFFFAOYSA-N 0 0 170.118 1.134 50 0 in-vitro ADAARN CC(C)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 62134263 351586371 /nfs/dbraw/zinc/58/63/71/351586371.db2.gz INLWBMVZZJYZIK-MRVPVSSYSA-N 0 0 171.240 1.049 50 0 in-vitro ADAARN C[C@@H]1Oc2c(F)cccc2NC1=O 62520108 351587268 /nfs/dbraw/zinc/58/72/68/351587268.db2.gz SAPYXLJRKMNQGG-YFKPBYRVSA-N 0 0 181.166 1.545 50 0 ADAARN c1ccc(-c2cn3c(n2)CNCC3)cc1 62605637 351588391 /nfs/dbraw/zinc/58/83/91/351588391.db2.gz NKCGDURSSXFSLH-UHFFFAOYSA-N 0 0 199.257 1.653 50 0 in-vitro ADAARN OCCCc1ccc2c(c1)CCO2 62711171 351588509 /nfs/dbraw/zinc/58/85/09/351588509.db2.gz MEJDXNJLYVQVEZ-UHFFFAOYSA-N 0 0 178.231 1.546 50 0 in-vitro ADAARN CC[C@@H](C)c1cn2c(n1)CNCC2 62605475 351588603 /nfs/dbraw/zinc/58/86/03/351588603.db2.gz GWRBFKVBWGHZAB-MRVPVSSYSA-N 0 0 179.267 1.500 50 0 ADAARN OC[C@H]1Cc2cc(F)ccc2O1 62714181 351588610 /nfs/dbraw/zinc/58/86/10/351588610.db2.gz JKKNMRDEZXPJCQ-MRVPVSSYSA-N 0 0 168.167 1.122 50 0 in-vitro ADAARN OC[C@@H]1Cc2cc(F)ccc2O1 62714183 351588686 /nfs/dbraw/zinc/58/86/86/351588686.db2.gz JKKNMRDEZXPJCQ-QMMMGPOBSA-N 0 0 168.167 1.122 50 0 in-vitro ADAARN Oc1cccc(-c2cc[nH]n2)c1 62710019 351588892 /nfs/dbraw/zinc/58/88/92/351588892.db2.gz ITAXMMKXGBJBHQ-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 in-vitro ADAARN OCc1cc(Cl)cs1 62709804 351589099 /nfs/dbraw/zinc/58/90/99/351589099.db2.gz ZITLTSGBFHFCOG-UHFFFAOYSA-N 0 0 148.614 1.894 50 0 in-vitro ADAARN c1ccc2[nH]c(-c3cn[nH]c3)nc2c1 62778023 351589477 /nfs/dbraw/zinc/58/94/77/351589477.db2.gz KNPMWQGAFZKQTE-UHFFFAOYSA-N 0 0 184.202 1.953 50 0 ADAARN OC[C@@H]1C[C@H]1c1ccc(F)cc1 62720267 351590090 /nfs/dbraw/zinc/59/00/90/351590090.db2.gz ODPZTCKFPWLUEV-WPRPVWTQSA-N 0 0 166.195 1.922 50 0 ADAARN O=Cc1cccc(-c2cc(=O)cc[nH]2)c1 65355627 351591543 /nfs/dbraw/zinc/59/15/43/351591543.db2.gz MBTFNCZCDSZZTL-UHFFFAOYSA-N 0 0 199.209 1.854 50 0 in-vitro ADAARN O=Cc1cccc(-c2ccc[nH]c2=O)c1 65337683 351591598 /nfs/dbraw/zinc/59/15/98/351591598.db2.gz RUQRQWYHTOKILN-UHFFFAOYSA-N 0 0 199.209 1.854 50 0 ADAARN O=c1cccc(-c2ccc(O)cc2)[nH]1 65337643 351591603 /nfs/dbraw/zinc/59/16/03/351591603.db2.gz NVZPQCDELVXJIZ-UHFFFAOYSA-N 0 0 187.198 1.748 50 0 ADAARN OCc1ccncc1Br 64033993 351591809 /nfs/dbraw/zinc/59/18/09/351591809.db2.gz LQBUZBOVEZBDEB-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN OCC1(c2ccccc2)CCOCC1 64874313 351591832 /nfs/dbraw/zinc/59/18/32/351591832.db2.gz OHKBZOSLGDHFQS-UHFFFAOYSA-N 0 0 192.258 1.727 50 0 in-vitro ADAARN C[C@@H](O)c1cccc(-n2ccnc2)c1 65455258 351591975 /nfs/dbraw/zinc/59/19/75/351591975.db2.gz QROSBXMPMCZHDF-SECBINFHSA-N 0 0 188.230 1.926 50 0 ADAARN OCCCCc1ccccn1 65731429 351591998 /nfs/dbraw/zinc/59/19/98/351591998.db2.gz QYSOMFUUWROROT-UHFFFAOYSA-N 0 0 151.209 1.397 50 0 in-vitro ADAARN CC[C@@H](C)CNc1nnn(CC)n1 65404558 351592072 /nfs/dbraw/zinc/59/20/72/351592072.db2.gz BTWYXMUSBITRNU-SSDOTTSWSA-N 0 0 183.259 1.151 50 0 ADAARN c1ccc2c(c1)ncn2-c1cncnc1 65423226 351592272 /nfs/dbraw/zinc/59/22/72/351592272.db2.gz DMYPUXZZCICDDF-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN c1cc(-c2ccnc3ncnn23)ccn1 65356349 351592283 /nfs/dbraw/zinc/59/22/83/351592283.db2.gz YFMUNUFWADJSMW-UHFFFAOYSA-N 0 0 197.201 1.186 50 0 ADAARN O=Cc1cc(O)ccc1Cl 65336757 351592306 /nfs/dbraw/zinc/59/23/06/351592306.db2.gz BAYTZPDBXASXLK-UHFFFAOYSA-N 0 0 156.568 1.858 50 0 in-vitro ADAARN O=Cc1nc2[nH]ccc2cc1F 66054273 351592692 /nfs/dbraw/zinc/59/26/92/351592692.db2.gz DNYPXIDCAJUCTO-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 ADAARN OCc1ccc2cc[nH]c2n1 66054451 351592711 /nfs/dbraw/zinc/59/27/11/351592711.db2.gz WZWXRUHUQUXICZ-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 ADAARN OCc1ccc2ccncc2c1 66322806 351592766 /nfs/dbraw/zinc/59/27/66/351592766.db2.gz VLONTUPZTAEOIH-UHFFFAOYSA-N 0 0 159.188 1.727 50 0 in-vitro ADAARN O=Cc1cnc(Cl)nc1Cl 66327932 351592778 /nfs/dbraw/zinc/59/27/78/351592778.db2.gz MTIXQNKVUJSOQH-UHFFFAOYSA-N 0 0 176.990 1.596 50 0 ADAARN c1coc(-c2cnc3nonc3n2)c1 66091501 351592936 /nfs/dbraw/zinc/59/29/36/351592936.db2.gz MIGWGWNABILZHY-UHFFFAOYSA-N 0 0 188.146 1.273 50 0 ADAARN O=Cc1nc2ccccc2n1CCF 66346668 351592961 /nfs/dbraw/zinc/59/29/61/351592961.db2.gz DBBZGJOGVOQDKG-UHFFFAOYSA-N 0 0 192.193 1.818 50 0 ADAARN OCCCc1cnc(=S)[nH]c1 66322545 351593151 /nfs/dbraw/zinc/59/31/51/351593151.db2.gz AFQSTZLYZWXYPV-UHFFFAOYSA-N 0 0 170.237 1.064 50 0 ADAARN O=Cc1c[nH]c2c(Cl)ncnc12 66323438 351593160 /nfs/dbraw/zinc/59/31/60/351593160.db2.gz RBECIRPDHXWKLF-UHFFFAOYSA-N 0 0 181.582 1.424 50 0 ADAARN OCc1cc2cc(Cl)cnc2o1 66054346 351593198 /nfs/dbraw/zinc/59/31/98/351593198.db2.gz INAGFFUNFQXWLH-UHFFFAOYSA-N 0 0 183.594 1.974 50 0 in-vitro ADAARN O=Cc1nc2c(cc1Cl)OCCO2 66054466 351593266 /nfs/dbraw/zinc/59/32/66/351593266.db2.gz NKLCPPLXAPBCNM-UHFFFAOYSA-N 0 0 199.593 1.319 50 0 in-vitro ADAARN c1nc(C2CC2)c[nH]1 66054842 351593310 /nfs/dbraw/zinc/59/33/10/351593310.db2.gz BNFGUBCFRVUHJH-UHFFFAOYSA-N 0 0 108.144 1.287 50 0 in-vitro ADAARN OCc1c(F)cnc2[nH]ccc12 66054276 351593366 /nfs/dbraw/zinc/59/33/66/351593366.db2.gz WTEOTZYPQUTLNZ-UHFFFAOYSA-N 0 0 166.155 1.194 50 0 in-vitro ADAARN CC(C)CN1CCCCC1=O 66322421 351593393 /nfs/dbraw/zinc/59/33/93/351593393.db2.gz IOOXDDQLNSTLNL-UHFFFAOYSA-N 0 0 155.241 1.655 50 0 ADAARN CC(=O)Nc1cccc(C(C)=O)c1O 66325564 351593424 /nfs/dbraw/zinc/59/34/24/351593424.db2.gz IZEKPTZDLKKMGF-UHFFFAOYSA-N 0 0 193.202 1.553 50 0 in-vitro ADAARN CCO[C@@H](C)n1cccn1 66339192 351593451 /nfs/dbraw/zinc/59/34/51/351593451.db2.gz ARLWQCUNWFXONO-ZETCQYMHSA-N 0 0 140.186 1.438 50 0 in-vitro ADAARN c1c[nH]c(C2CCC2)n1 66055004 351593464 /nfs/dbraw/zinc/59/34/64/351593464.db2.gz CNOAXNNBTQYBCJ-UHFFFAOYSA-N 0 0 122.171 1.677 50 0 in-vitro ADAARN O=c1[nH]cnc2oc3c(c12)CCCC3 66347609 351593475 /nfs/dbraw/zinc/59/34/75/351593475.db2.gz AUFZYBBRQMNJJS-UHFFFAOYSA-N 0 0 190.202 1.395 50 0 ADAARN O=c1cc[nH]c(Br)c1F 66322901 351593501 /nfs/dbraw/zinc/59/35/01/351593501.db2.gz VCVUPJYFPKDKGZ-UHFFFAOYSA-N 0 0 191.987 1.689 50 0 ADAARN OCc1ccnc(Cl)c1F 66323298 351593522 /nfs/dbraw/zinc/59/35/22/351593522.db2.gz GMUIRRXRGQQTNZ-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 in-vitro ADAARN CCOc1c(N)cccc1F 67800758 351593857 /nfs/dbraw/zinc/59/38/57/351593857.db2.gz FSINSNMTZBJSCA-UHFFFAOYSA-N 0 0 155.172 1.807 50 0 ADAARN CCOc1sccc1N 67801422 351593914 /nfs/dbraw/zinc/59/39/14/351593914.db2.gz IDRBQTZIIAECJD-UHFFFAOYSA-N 0 0 143.211 1.729 50 0 ADAARN CCO[C@H]1C[C@H](O)C1(C)C 68576445 351593960 /nfs/dbraw/zinc/59/39/60/351593960.db2.gz SNZVOCZNCMCBKA-BQBZGAKWSA-N 0 0 144.214 1.182 50 0 in-vitro ADAARN CCO[C@H]1C[C@@H](O)C1(C)C 68576449 351594007 /nfs/dbraw/zinc/59/40/07/351594007.db2.gz SNZVOCZNCMCBKA-RQJHMYQMSA-N 0 0 144.214 1.182 50 0 in-vitro ADAARN CCO[C@@H]1CC(=O)C1(C)C 68576427 351594146 /nfs/dbraw/zinc/59/41/46/351594146.db2.gz CGOSXKKCMZZXNK-SSDOTTSWSA-N 0 0 142.198 1.391 50 0 in-vitro ADAARN O[C@@H]1CC[C@H]1c1ccccc1 68575760 351594171 /nfs/dbraw/zinc/59/41/71/351594171.db2.gz FZJJHQLLQDVIPT-VHSXEESVSA-N 0 0 148.205 1.925 50 0 in-vitro ADAARN O[C@@H]1CC[C@@H]1c1ccccc1 68575763 351594289 /nfs/dbraw/zinc/59/42/89/351594289.db2.gz FZJJHQLLQDVIPT-NXEZZACHSA-N 0 0 148.205 1.925 50 0 in-vitro ADAARN CCO[C@H]1CC(=O)C1(C)C 68576430 351594430 /nfs/dbraw/zinc/59/44/30/351594430.db2.gz CGOSXKKCMZZXNK-ZETCQYMHSA-N 0 0 142.198 1.391 50 0 in-vitro ADAARN O[C@H]1CC[C@@H]1c1ccccc1 68575757 351594457 /nfs/dbraw/zinc/59/44/57/351594457.db2.gz FZJJHQLLQDVIPT-ZJUUUORDSA-N 0 0 148.205 1.925 50 0 in-vitro ADAARN CC(C)C1CC(CO)C1 67175834 351594597 /nfs/dbraw/zinc/59/45/97/351594597.db2.gz FVHPFGGDBCIDRZ-UHFFFAOYSA-N 0 0 128.215 1.661 50 0 ADAARN OCCc1ccnc(Cl)c1 67176089 351594728 /nfs/dbraw/zinc/59/47/28/351594728.db2.gz BQPLLPCQEXIZDS-UHFFFAOYSA-N 0 0 157.600 1.270 50 0 in-vitro ADAARN O=S(=O)(c1ccccn1)C(F)F 68738097 351595146 /nfs/dbraw/zinc/59/51/46/351595146.db2.gz YRQNSTAWTLXCEZ-UHFFFAOYSA-N 0 0 193.174 1.078 50 0 ADAARN OCc1cnc(-c2ccco2)o1 68590593 351595209 /nfs/dbraw/zinc/59/52/09/351595209.db2.gz PNEKJSKEVUWTFJ-UHFFFAOYSA-N 0 0 165.148 1.427 50 0 in-vitro ADAARN CCO[C@H]1C[C@@H](O)C12CCCC2 68577377 351595394 /nfs/dbraw/zinc/59/53/94/351595394.db2.gz PZDYNJLDLWZXEQ-BDAKNGLRSA-N 0 0 170.252 1.717 50 0 in-vitro ADAARN c1n[nH]cc1[C@@H]1CCCC[NH2+]1 68591256 351595416 /nfs/dbraw/zinc/59/54/16/351595416.db2.gz QNOKDKCXNOEKGL-QMMMGPOBSA-N 0 0 151.213 1.224 50 0 in-vitro ADAARN OCc1cnc(-c2cccs2)o1 68593399 351595496 /nfs/dbraw/zinc/59/54/96/351595496.db2.gz BAEODGXBHHBFIF-UHFFFAOYSA-N 0 0 181.216 1.895 50 0 in-vitro ADAARN c1n[nH]cc1[C@H]1CCCC[NH2+]1 68591261 351595528 /nfs/dbraw/zinc/59/55/28/351595528.db2.gz QNOKDKCXNOEKGL-MRVPVSSYSA-N 0 0 151.213 1.224 50 0 in-vitro ADAARN CCO[C@H]1C[C@H](O)C12CCCC2 68577373 351595584 /nfs/dbraw/zinc/59/55/84/351595584.db2.gz PZDYNJLDLWZXEQ-IUCAKERBSA-N 0 0 170.252 1.717 50 0 in-vitro ADAARN CCO[C@H]1CC(=O)C12CCCC2 68577105 351595818 /nfs/dbraw/zinc/59/58/18/351595818.db2.gz NFGPZEVAEVDSRK-VIFPVBQESA-N 0 0 168.236 1.925 50 0 in-vitro ADAARN CCO[C@@H]1C[C@H](O)C12CCCC2 68577371 351595863 /nfs/dbraw/zinc/59/58/63/351595863.db2.gz PZDYNJLDLWZXEQ-DTWKUNHWSA-N 0 0 170.252 1.717 50 0 in-vitro ADAARN CCO[C@@H]1C[C@@H](O)C12CCCC2 68577375 351595868 /nfs/dbraw/zinc/59/58/68/351595868.db2.gz PZDYNJLDLWZXEQ-RKDXNWHRSA-N 0 0 170.252 1.717 50 0 in-vitro ADAARN Oc1cccc(-n2cccn2)c1 68590116 351595890 /nfs/dbraw/zinc/59/58/90/351595890.db2.gz QOOFOEXDLXLCEP-UHFFFAOYSA-N 0 0 160.176 1.578 50 0 in-vitro ADAARN CC(C)CO[C@@H]1C[C@@H](O)C1(C)C 68576756 351595900 /nfs/dbraw/zinc/59/59/00/351595900.db2.gz KDSKQVLSVNTWCU-RKDXNWHRSA-N 0 0 172.268 1.818 50 0 in-vitro ADAARN CCO[C@@H]1CC(=O)C12CCCC2 68577103 351595927 /nfs/dbraw/zinc/59/59/27/351595927.db2.gz NFGPZEVAEVDSRK-SECBINFHSA-N 0 0 168.236 1.925 50 0 in-vitro ADAARN CC(C)CO[C@@H]1C[C@H](O)C1(C)C 68576752 351595943 /nfs/dbraw/zinc/59/59/43/351595943.db2.gz KDSKQVLSVNTWCU-DTWKUNHWSA-N 0 0 172.268 1.818 50 0 in-vitro ADAARN O[C@H](COCc1ccccc1)C1CC1 68910515 351596087 /nfs/dbraw/zinc/59/60/87/351596087.db2.gz BIRUNEPGFYYCNW-GFCCVEGCSA-N 0 0 192.258 1.974 50 0 ADAARN OCc1nc(C2CC2)cs1 68911512 351596227 /nfs/dbraw/zinc/59/62/27/351596227.db2.gz BKDYOUFIADRAQY-UHFFFAOYSA-N 0 0 155.222 1.513 50 0 in-vitro ADAARN O=Cc1ccc(O[C@H]2CCOC2)cc1 69622899 351596915 /nfs/dbraw/zinc/59/69/15/351596915.db2.gz JCZZBIQMOZFUGB-NSHDSACASA-N 0 0 192.214 1.667 50 0 in-vitro ADAARN O=Cc1ccc(O[C@@H]2CCOC2)cc1 69622897 351597308 /nfs/dbraw/zinc/59/73/08/351597308.db2.gz JCZZBIQMOZFUGB-LLVKDONJSA-N 0 0 192.214 1.667 50 0 in-vitro ADAARN O=Cc1cnc(-c2ccncn2)s1 69638303 351598888 /nfs/dbraw/zinc/59/88/88/351598888.db2.gz VLHYZPIEFVIHII-UHFFFAOYSA-N 0 0 191.215 1.413 50 0 in-vitro ADAARN OCC1=CCCC1 69803630 351599527 /nfs/dbraw/zinc/59/95/27/351599527.db2.gz WJDFLCXFDSYKID-UHFFFAOYSA-N 0 0 98.145 1.089 50 0 ADAARN COC[C@H](C)Oc1ccc(C=O)cc1 69902234 351600595 /nfs/dbraw/zinc/60/05/95/351600595.db2.gz HUUDLFUCYVENAB-VIFPVBQESA-N 0 0 194.230 1.913 50 0 ADAARN O[C@@H]1CCOC2(CCCC2)C1 69852562 351600770 /nfs/dbraw/zinc/60/07/70/351600770.db2.gz QSDYJCBYXIBQAG-MRVPVSSYSA-N 0 0 156.225 1.471 50 0 ADAARN Oc1cccc(-c2nc[nH]n2)c1 70038103 351601652 /nfs/dbraw/zinc/60/16/52/351601652.db2.gz VYGYOXRDZPLXLU-UHFFFAOYSA-N 0 0 161.164 1.177 50 0 in-vitro ADAARN O[C@@]1(c2ccc(F)cc2)CCCOC1 70017038 351601828 /nfs/dbraw/zinc/60/18/28/351601828.db2.gz MYUNKUWZTQLLOI-NSHDSACASA-N 0 0 196.221 1.824 50 0 ADAARN c1ccc2nc(-n3ccnc3)cnc2c1 70163160 351601837 /nfs/dbraw/zinc/60/18/37/351601837.db2.gz QQWJRZIJCFOJFJ-UHFFFAOYSA-N 0 0 196.213 1.816 50 0 ADAARN O=C1N=NC(c2cccc(O)c2)O1 70030768 351601865 /nfs/dbraw/zinc/60/18/65/351601865.db2.gz YGZLWIAYXICTBQ-UHFFFAOYSA-N 0 0 178.147 1.148 50 0 ADAARN CCS(=O)(=O)c1ccccc1F 70234075 351602752 /nfs/dbraw/zinc/60/27/52/351602752.db2.gz SEKKLXBUQRMFFB-UHFFFAOYSA-N 0 0 188.223 1.619 50 0 in-vitro ADAARN O=Cc1ccc2c(c1)CCC(=O)N2 70187357 351602787 /nfs/dbraw/zinc/60/27/87/351602787.db2.gz COASPZBJWCIUAT-UHFFFAOYSA-N 0 0 175.187 1.384 50 0 ADAARN CCOc1ccc(C(=O)OC)cn1 70453857 351603862 /nfs/dbraw/zinc/60/38/62/351603862.db2.gz DMANZDRAMOQNCI-UHFFFAOYSA-N 0 0 181.191 1.267 50 0 ADAARN CC(C)C[C@H]1CCC(=O)NC1=O 70531713 351603886 /nfs/dbraw/zinc/60/38/86/351603886.db2.gz WEZUFXFNCUIEHP-SSDOTTSWSA-N 0 0 169.224 1.085 50 0 ADAARN c1ccc(N[C@@H]2CCOC2)cc1 70962377 351607821 /nfs/dbraw/zinc/60/78/21/351607821.db2.gz IAHIMTVWPDQJOM-SNVBAGLBSA-N 0 0 163.220 1.887 50 0 in-vitro ADAARN CC(C)CC[C@@H]1CCC(=O)NC1=O 70989612 351607827 /nfs/dbraw/zinc/60/78/27/351607827.db2.gz VBJQSNVWOVIBME-MRVPVSSYSA-N 0 0 183.251 1.475 50 0 ADAARN c1ccc(N[C@H]2CCOC2)cc1 70962379 351608104 /nfs/dbraw/zinc/60/81/04/351608104.db2.gz IAHIMTVWPDQJOM-JTQLQIEISA-N 0 0 163.220 1.887 50 0 in-vitro ADAARN CC(C)CC[C@H]1CCC(=O)NC1=O 70989614 351608190 /nfs/dbraw/zinc/60/81/90/351608190.db2.gz VBJQSNVWOVIBME-QMMMGPOBSA-N 0 0 183.251 1.475 50 0 ADAARN O[C@]1(CCc2ccccc2)CCOC1 70963113 351608458 /nfs/dbraw/zinc/60/84/58/351608458.db2.gz XOSPAXFAZSIXDL-GFCCVEGCSA-N 0 0 192.258 1.771 50 0 in-vitro ADAARN O=c1ccoc(C(F)(F)F)c1 71250953 351609527 /nfs/dbraw/zinc/60/95/27/351609527.db2.gz VGHCSARTLMMHGM-UHFFFAOYSA-N 0 0 164.082 1.659 50 0 in-vitro ADAARN O=Cc1ccnc(F)c1F 71256434 351609539 /nfs/dbraw/zinc/60/95/39/351609539.db2.gz DJDQNHSVEDQAMW-UHFFFAOYSA-N 0 0 143.092 1.172 50 0 ADAARN O=Cc1c(Cl)ccnc1F 71256025 351609563 /nfs/dbraw/zinc/60/95/63/351609563.db2.gz SKOHTQAJLZPNET-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 ADAARN 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C[C@@H](O)c1nc2c(s1)COCC2 71026675 351609994 /nfs/dbraw/zinc/60/99/94/351609994.db2.gz KRISORPCWOQZAV-RXMQYKEDSA-N 0 0 185.248 1.269 50 0 ADAARN OCc1cccc(-c2cc[nH]n2)c1 71257257 351610444 /nfs/dbraw/zinc/61/04/44/351610444.db2.gz AAULQMGAUBSDHM-UHFFFAOYSA-N 0 0 174.203 1.569 50 0 ADAARN OCc1n[nH]c2ccc(Cl)cc12 71261638 351610495 /nfs/dbraw/zinc/61/04/95/351610495.db2.gz YBUIOIPQDAOQHA-UHFFFAOYSA-N 0 0 182.610 1.709 50 0 ADAARN O=c1[nH]ccc2ccn(CC3CC3)c12 71417457 351610503 /nfs/dbraw/zinc/61/05/03/351610503.db2.gz VBTYDOFIAVJCIF-UHFFFAOYSA-N 0 0 188.230 1.740 50 0 ADAARN C[C@@H]1CNc2ccccc2N(C)C1=O 71372545 351610939 /nfs/dbraw/zinc/61/09/39/351610939.db2.gz OTZSLLCDQMWOKG-MRVPVSSYSA-N 0 0 190.246 1.711 50 0 in-vitro ADAARN O=c1ccnc2[nH]c(Cl)ccc1-2 71256914 351611030 /nfs/dbraw/zinc/61/10/30/351611030.db2.gz QSABLAUDROJKSH-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 ADAARN CCOc1c(C)cccc1N 74937738 351623476 /nfs/dbraw/zinc/62/34/76/351623476.db2.gz WGBOMTKEAQCJGW-UHFFFAOYSA-N 0 0 151.209 1.976 50 0 in-vitro ADAARN O[C@@H]1[C@H]2CC[C@H]2[C@@H]2C[C@@H]21 71785309 351612494 /nfs/dbraw/zinc/61/24/94/351612494.db2.gz FZONAWCJWIMFPG-IMFYSGRJSA-N 0 0 124.183 1.023 50 0 ADAARN C[C@@H]1NC(=O)C[C@@H]1c1ccccc1 71773664 351612627 /nfs/dbraw/zinc/61/26/27/351612627.db2.gz ZIZRQVWVGIHEIC-WPRPVWTQSA-N 0 0 175.231 1.679 50 0 ADAARN C[C@@H]1CN(C)C(=O)N1c1ccccc1 71773794 351612761 /nfs/dbraw/zinc/61/27/61/351612761.db2.gz PRERLLOWUCEYMJ-SECBINFHSA-N 0 0 190.246 1.947 50 0 ADAARN OCc1n[nH]c2ccc(F)cc12 71618153 351612854 /nfs/dbraw/zinc/61/28/54/351612854.db2.gz FUNPPRWQIBANBU-UHFFFAOYSA-N 0 0 166.155 1.194 50 0 in-vitro ADAARN O=Cc1cc(F)cc2c1OCCC2 71622038 351612864 /nfs/dbraw/zinc/61/28/64/351612864.db2.gz RSVLOWLCSDVHKN-UHFFFAOYSA-N 0 0 180.178 1.963 50 0 ADAARN C[C@@H]1C[C@@H](Oc2ccccc2)C(=O)O1 71773648 351612877 /nfs/dbraw/zinc/61/28/77/351612877.db2.gz ZRBXKBKAFHUKEJ-PSASIEDQSA-N 0 0 192.214 1.769 50 0 ADAARN c1cc2nc3c(cc2cn1)CCCN3 71617310 351613023 /nfs/dbraw/zinc/61/30/23/351613023.db2.gz 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0 174.159 1.549 50 0 ADAARN O[C@@H]1C[C@@H]2C=C[C@@H]3CC[C@H]1[C@@H]32 71786020 351613961 /nfs/dbraw/zinc/61/39/61/351613961.db2.gz KXDLHECZFMLDQD-ZOZBQHSOSA-N 0 0 150.221 1.579 50 0 ADAARN O[C@@H]1CC[C@@H]2CCC[C@@H]21 71786720 351613992 /nfs/dbraw/zinc/61/39/92/351613992.db2.gz AOONMBCPMGBOBG-BIIVOSGPSA-N 0 0 126.199 1.557 50 0 ADAARN CC(C)(O)c1nccs1 71791762 351614027 /nfs/dbraw/zinc/61/40/27/351614027.db2.gz MWGMIUFKOSHPDB-UHFFFAOYSA-N 0 0 143.211 1.371 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C)N1c1cn[nH]c1 71790728 351614042 /nfs/dbraw/zinc/61/40/42/351614042.db2.gz QAQCEUFOWQHWMY-HTQZYQBOSA-N 0 0 165.240 1.787 50 0 in-vitro ADAARN CCO[C@@H](C)c1ncc[nH]1 71790337 351614194 /nfs/dbraw/zinc/61/41/94/351614194.db2.gz FXQDCYYPJDMFPA-LURJTMIESA-N 0 0 140.186 1.507 50 0 in-vitro ADAARN OCc1cccc2c1CCN2 71791120 351614218 /nfs/dbraw/zinc/61/42/18/351614218.db2.gz KIAXWXLKHCRJMK-UHFFFAOYSA-N 0 0 149.193 1.147 50 0 in-vitro ADAARN O=[S@]1CCCNc2ccccc21 71790389 351614239 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72194333 351614756 /nfs/dbraw/zinc/61/47/56/351614756.db2.gz MXFQECQTZILHAC-UHFFFAOYSA-N 0 0 163.180 1.128 50 0 ADAARN O=Cc1ccnn1-c1ccc(F)cc1 72190449 351614763 /nfs/dbraw/zinc/61/47/63/351614763.db2.gz HQLQTNKEQREVDE-UHFFFAOYSA-N 0 0 190.177 1.824 50 0 in-vitro ADAARN Oc1ccc([C@@H]2CCOC2)cc1 72193149 351614822 /nfs/dbraw/zinc/61/48/22/351614822.db2.gz XNHZLVQVILSINJ-SECBINFHSA-N 0 0 164.204 1.896 50 0 in-vitro ADAARN O=Cc1ccn(-c2ccccc2)n1 72190614 351615209 /nfs/dbraw/zinc/61/52/09/351615209.db2.gz FDKVVJDPHDRHQS-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN O=Cc1ccnn1-c1ccncc1 72190456 351615221 /nfs/dbraw/zinc/61/52/21/351615221.db2.gz DSRIYUOMEQRVGT-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 in-vitro ADAARN c1cn(C2CCCCC2)nn1 72209318 351615582 /nfs/dbraw/zinc/61/55/82/351615582.db2.gz RMPJCYYKYLMUSA-UHFFFAOYSA-N 0 0 151.213 1.783 50 0 ADAARN OCc1ccn(C2CCCC2)n1 72209569 351615612 /nfs/dbraw/zinc/61/56/12/351615612.db2.gz JRHLPBZLJUHMAZ-UHFFFAOYSA-N 0 0 166.224 1.491 50 0 ADAARN 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172.268 1.963 50 0 in-vitro ADAARN O=c1cc[nH]c(Cl)c1F 72265980 351618847 /nfs/dbraw/zinc/61/88/47/351618847.db2.gz KMUSIJQLKVODNC-UHFFFAOYSA-N 0 0 147.536 1.580 50 0 in-vitro ADAARN Oc1cccnc1C(F)(F)F 72265977 351618920 /nfs/dbraw/zinc/61/89/20/351618920.db2.gz GRBFIRPGPOFDKK-UHFFFAOYSA-N 0 0 163.098 1.806 50 0 in-vitro ADAARN O=Cc1cc(O)cc(Cl)c1 72482078 351619208 /nfs/dbraw/zinc/61/92/08/351619208.db2.gz BJENCCAVAIAGOF-UHFFFAOYSA-N 0 0 156.568 1.858 50 0 in-vitro ADAARN C[C@@H]1CCc2nc(N)ncc2C1 72416801 351620030 /nfs/dbraw/zinc/62/00/30/351620030.db2.gz VHVMBCWUQXQEFL-ZCFIWIBFSA-N 0 0 163.224 1.184 50 0 ADAARN OCc1cn2c(Cl)cccc2n1 74375535 351620518 /nfs/dbraw/zinc/62/05/18/351620518.db2.gz HXNBPLVYJAUYEI-UHFFFAOYSA-N 0 0 182.610 1.480 50 0 ADAARN O=Cc1nc2ccc(O)cc2s1 74305384 351620744 /nfs/dbraw/zinc/62/07/44/351620744.db2.gz RHNVXSLNYDENJA-UHFFFAOYSA-N 0 0 179.200 1.814 50 0 ADAARN OCc1cn2ccc(Cl)cc2n1 74376981 351621217 /nfs/dbraw/zinc/62/12/17/351621217.db2.gz VMNAPSCBFLHMFG-UHFFFAOYSA-N 0 0 182.610 1.480 50 0 in-vitro ADAARN O=Cc1ccc(-c2ccccn2)[nH]1 74310189 351621343 /nfs/dbraw/zinc/62/13/43/351621343.db2.gz KEPUWHSCJLLHLY-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN O=Cc1cn2c(Cl)cccc2n1 74375045 351621356 /nfs/dbraw/zinc/62/13/56/351621356.db2.gz YVSSFFSMLCEHFV-UHFFFAOYSA-N 0 0 180.594 1.800 50 0 ADAARN O=Cc1nc2cc(F)ccc2o1 74339959 351621374 /nfs/dbraw/zinc/62/13/74/351621374.db2.gz LKHQUCGGIXTEFX-UHFFFAOYSA-N 0 0 165.123 1.779 50 0 in-vitro ADAARN O=Cc1ccnn1CC1CC1 74937919 351622953 /nfs/dbraw/zinc/62/29/53/351622953.db2.gz CPPPGXQTPFMECZ-UHFFFAOYSA-N 0 0 150.181 1.106 50 0 in-vitro ADAARN O=Cc1cnc(Cl)c(F)c1 74937895 351623126 /nfs/dbraw/zinc/62/31/26/351623126.db2.gz MNOGYCPIVIXHRK-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 ADAARN CCOc1ccc2n[nH]cc2c1 74938215 351623247 /nfs/dbraw/zinc/62/32/47/351623247.db2.gz BAAOULLTESKBQV-UHFFFAOYSA-N 0 0 162.192 1.962 50 0 in-vitro ADAARN c1cnn(CC2CC2)c1 74937917 351623404 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C[C@@H]1Nc2cccnc2N[C@@H]1C 75156700 351624374 /nfs/dbraw/zinc/62/43/74/351624374.db2.gz SMZWRKUMQQSCCM-NKWVEPMBSA-N 0 0 163.224 1.696 50 0 ADAARN C[C@@H]1Nc2cccnc2N[C@H]1C 75156698 351624424 /nfs/dbraw/zinc/62/44/24/351624424.db2.gz SMZWRKUMQQSCCM-BQBZGAKWSA-N 0 0 163.224 1.696 50 0 ADAARN O=Cc1cnn(C2CC2)c1 76914600 351624821 /nfs/dbraw/zinc/62/48/21/351624821.db2.gz KHABDBBXXQVOHP-UHFFFAOYSA-N 0 0 136.154 1.031 50 0 in-vitro ADAARN c1ccc(NC2COC2)cc1 76577860 351624998 /nfs/dbraw/zinc/62/49/98/351624998.db2.gz UZBJFLYGMMUGTI-UHFFFAOYSA-N 0 0 149.193 1.497 50 0 ADAARN C[C@@H](O)c1nccn1-c1ccccc1 75852882 351625021 /nfs/dbraw/zinc/62/50/21/351625021.db2.gz WIQXRORWIQHUBV-SECBINFHSA-N 0 0 188.230 1.926 50 0 in-vitro ADAARN CC(C)C[C@H]1COCCC1=O 76591787 351625249 /nfs/dbraw/zinc/62/52/49/351625249.db2.gz HKJSPEXJVDNONX-QMMMGPOBSA-N 0 0 156.225 1.638 50 0 ADAARN O=Cc1ccnc2ccc(O)cc12 76599612 351625303 /nfs/dbraw/zinc/62/53/03/351625303.db2.gz ODRKECRXASINLY-UHFFFAOYSA-N 0 0 173.171 1.753 50 0 ADAARN C[C@@H](O)c1cccnc1F 75852880 351625329 /nfs/dbraw/zinc/62/53/29/351625329.db2.gz JUYIDKNNTBXRHG-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN O=Cc1ncnc2ccccc12 76592949 351625450 /nfs/dbraw/zinc/62/54/50/351625450.db2.gz MYLYYMIQPIWMFD-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 ADAARN CC(C)C[C@@H]1COCCC1=O 76591784 351625497 /nfs/dbraw/zinc/62/54/97/351625497.db2.gz HKJSPEXJVDNONX-MRVPVSSYSA-N 0 0 156.225 1.638 50 0 ADAARN OCCc1nnc(-c2ccccc2)o1 75864535 351625530 /nfs/dbraw/zinc/62/55/30/351625530.db2.gz JELBADMXOJTVPB-UHFFFAOYSA-N 0 0 190.202 1.271 50 0 in-vitro ADAARN O[C@H](c1ccc(F)cc1)c1nc[nH]n1 75872099 351625560 /nfs/dbraw/zinc/62/55/60/351625560.db2.gz USEUONMKIQTRMC-MRVPVSSYSA-N 0 0 193.181 1.026 50 0 in-vitro ADAARN Oc1ccccc1-c1nc[nH]n1 78210626 351625928 /nfs/dbraw/zinc/62/59/28/351625928.db2.gz XOPCCOBUMDDPJG-UHFFFAOYSA-N 0 0 161.164 1.177 50 0 ADAARN OCc1nc2[nH]ccc2cc1Cl 77011253 351625948 /nfs/dbraw/zinc/62/59/48/351625948.db2.gz ISMNLDDZXUQNSN-UHFFFAOYSA-N 0 0 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FC(F)(F)c1nnco1 78211959 351627644 /nfs/dbraw/zinc/62/76/44/351627644.db2.gz YZCWIYKNMQVWKM-UHFFFAOYSA-N 0 0 138.048 1.088 50 0 ADAARN Oc1cnc2c(c1)CCCO2 78494310 351627700 /nfs/dbraw/zinc/62/77/00/351627700.db2.gz DRTHOGZBINQWFL-UHFFFAOYSA-N 0 0 151.165 1.112 50 0 in-vitro ADAARN O=Cc1ccc(Cn2ccnc2)[nH]1 78404620 351627703 /nfs/dbraw/zinc/62/77/03/351627703.db2.gz JXYMQLUDNFTXSH-UHFFFAOYSA-N 0 0 175.191 1.072 50 0 ADAARN OC[C@@H]1CCCc2cccnc21 78885454 351628122 /nfs/dbraw/zinc/62/81/22/351628122.db2.gz RXFICZJTKLDZPY-VIFPVBQESA-N 0 0 163.220 1.494 50 0 in-vitro ADAARN O[C@@H]1CCOc2c(F)cc(F)cc21 78766382 351628348 /nfs/dbraw/zinc/62/83/48/351628348.db2.gz YIYJSJWWXNXVNN-MRVPVSSYSA-N 0 0 186.157 1.781 50 0 in-vitro ADAARN OC[C@H]1CCCc2cccnc21 78885456 351628542 /nfs/dbraw/zinc/62/85/42/351628542.db2.gz RXFICZJTKLDZPY-SECBINFHSA-N 0 0 163.220 1.494 50 0 in-vitro ADAARN C[C@@H]1C[C@H]1c1nccc(N)n1 83810027 351647631 /nfs/dbraw/zinc/64/76/31/351647631.db2.gz DBQVVIADKVPMEU-PHDIDXHHSA-N 0 0 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1.529 50 0 in-vitro ADAARN CC(C)c1nc2ccc(N)cn2n1 83963795 351648706 /nfs/dbraw/zinc/64/87/06/351648706.db2.gz SQRUQLKLRCJZEU-UHFFFAOYSA-N 0 0 176.223 1.435 50 0 ADAARN O[C@H]1CCOc2c(F)ccc(F)c21 84150895 351648751 /nfs/dbraw/zinc/64/87/51/351648751.db2.gz BENNDZVXBNBEBX-ZETCQYMHSA-N 0 0 186.157 1.781 50 0 in-vitro ADAARN O=Cc1[nH]nc2c(F)cccc12 80442884 351632190 /nfs/dbraw/zinc/63/21/90/351632190.db2.gz NVFNUQGGLRHYRG-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 in-vitro ADAARN CCO[C@H]1OC(=O)c2ncccc21 81213606 351632254 /nfs/dbraw/zinc/63/22/54/351632254.db2.gz UGVRYNSAVSJNGS-VIFPVBQESA-N 0 0 179.175 1.287 50 0 ADAARN COC(=O)[C@H]1Cc2c(C)cccc2N1 81196953 351632610 /nfs/dbraw/zinc/63/26/10/351632610.db2.gz JGXXKBMQVGKEEG-SNVBAGLBSA-N 0 0 191.230 1.505 50 0 in-vitro ADAARN CCS[C@@H](C)C(N)=S 82164245 351634071 /nfs/dbraw/zinc/63/40/71/351634071.db2.gz HDOSRIBDCCNWLE-BYPYZUCNSA-N 0 0 149.284 1.414 50 0 in-vitro ADAARN O=Cc1ccc(CF)cc1 81915107 351634075 /nfs/dbraw/zinc/63/40/75/351634075.db2.gz 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/nfs/dbraw/zinc/63/58/48/351635848.db2.gz YCDSHMBDFBSDIU-UHFFFAOYSA-N 0 0 181.582 1.424 50 0 in-vitro ADAARN c1cc2c3c(c1)NCCN3CC2 82320003 351635904 /nfs/dbraw/zinc/63/59/04/351635904.db2.gz PWUZLRFIPUDXJK-UHFFFAOYSA-N 0 0 160.220 1.475 50 0 ADAARN O=Cc1nc2cccc3c2n1CCC3 82392345 351636121 /nfs/dbraw/zinc/63/61/21/351636121.db2.gz VUPNPPNQIYLZAR-UHFFFAOYSA-N 0 0 186.214 1.795 50 0 ADAARN O=Cc1nc(C(F)(F)F)c[nH]1 82320764 351636218 /nfs/dbraw/zinc/63/62/18/351636218.db2.gz FYKPCRCNMFOTHP-UHFFFAOYSA-N 0 0 164.086 1.241 50 0 in-vitro ADAARN O=Cc1cc2c[nH]nc2cc1F 82404413 351636693 /nfs/dbraw/zinc/63/66/93/351636693.db2.gz PYWTYNPFUNLQFX-UHFFFAOYSA-N 0 0 164.139 1.515 50 0 in-vitro ADAARN O=Cc1cnc2ccc(F)cn12 82404417 351636713 /nfs/dbraw/zinc/63/67/13/351636713.db2.gz IDZDHTZYPZABPB-UHFFFAOYSA-N 0 0 164.139 1.286 50 0 in-vitro ADAARN O=Cc1cncc(C(F)(F)F)c1 82399243 351636987 /nfs/dbraw/zinc/63/69/87/351636987.db2.gz KIEHHNVILFHOIG-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 ADAARN O=Cc1cn2ccnc2s1 82407780 351637095 /nfs/dbraw/zinc/63/70/95/351637095.db2.gz IIKJYOYXWBQCRZ-UHFFFAOYSA-N 0 0 152.178 1.208 50 0 ADAARN O=Cc1cc(O)c2ccoc2c1 82404963 351637131 /nfs/dbraw/zinc/63/71/31/351637131.db2.gz DVBCKDHIZDOANU-UHFFFAOYSA-N 0 0 162.144 1.951 50 0 in-vitro ADAARN O=Cc1c(Cl)n[nH]c1C1CC1 82403679 351637265 /nfs/dbraw/zinc/63/72/65/351637265.db2.gz OMZPJBMWBGIUOP-UHFFFAOYSA-N 0 0 170.599 1.753 50 0 ADAARN O=Cc1cc(C2CC2)no1 82410844 351637668 /nfs/dbraw/zinc/63/76/68/351637668.db2.gz LDYFMMYDQAHUGR-UHFFFAOYSA-N 0 0 137.138 1.365 50 0 ADAARN OC[C@H]1CCCSC1 82410963 351637721 /nfs/dbraw/zinc/63/77/21/351637721.db2.gz ZQWJQNSOLHKOGY-ZCFIWIBFSA-N 0 0 132.228 1.122 50 0 in-vitro ADAARN O=Cc1cscc1F 82411089 351637770 /nfs/dbraw/zinc/63/77/70/351637770.db2.gz QSXQHBKWSNXBEZ-UHFFFAOYSA-N 0 0 130.143 1.700 50 0 ADAARN C[C@@H](O)c1nc(C2CC2)no1 82430404 351637843 /nfs/dbraw/zinc/63/78/43/351637843.db2.gz YRGJALLDFFTZIK-SCSAIBSYSA-N 0 0 154.169 1.000 50 0 in-vitro ADAARN O=Cc1ccc2oncc2c1 82408910 351637964 /nfs/dbraw/zinc/63/79/64/351637964.db2.gz GXCUESGFJHQYEY-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN O=Cc1c[nH]nc1C1CC1 82410886 351638084 /nfs/dbraw/zinc/63/80/84/351638084.db2.gz AJISPHYBQBLYBF-UHFFFAOYSA-N 0 0 136.154 1.100 50 0 ADAARN OCCOc1cccc(Cl)n1 82460614 351638089 /nfs/dbraw/zinc/63/80/89/351638089.db2.gz DHJOXXXGCKSNMB-UHFFFAOYSA-N 0 0 173.599 1.106 50 0 in-vitro ADAARN OC[C@@H]1CCCSC1 82410964 351638124 /nfs/dbraw/zinc/63/81/24/351638124.db2.gz ZQWJQNSOLHKOGY-LURJTMIESA-N 0 0 132.228 1.122 50 0 in-vitro ADAARN O[C@@H]([C@@H]1CCCOC1)C(F)(F)F 82581924 351638877 /nfs/dbraw/zinc/63/88/77/351638877.db2.gz SHAJQTRIUSHNPO-RITPCOANSA-N 0 0 184.157 1.336 50 0 in-vitro ADAARN OC[C@H]1CCOc2ccccc21 82557103 351639093 /nfs/dbraw/zinc/63/90/93/351639093.db2.gz JCIBYIVDOVFNJS-MRVPVSSYSA-N 0 0 164.204 1.545 50 0 in-vitro ADAARN O[C@H]([C@@H]1CCCOC1)C(F)(F)F 82581926 351639288 /nfs/dbraw/zinc/63/92/88/351639288.db2.gz SHAJQTRIUSHNPO-PHDIDXHHSA-N 0 0 184.157 1.336 50 0 in-vitro ADAARN CCOc1ccc(O)cc1F 82587560 351639364 /nfs/dbraw/zinc/63/93/64/351639364.db2.gz WGANANYZKYVOBZ-UHFFFAOYSA-N 0 0 156.156 1.930 50 0 in-vitro ADAARN OCc1nc2c(Cl)cccc2[nH]1 82583328 351639476 /nfs/dbraw/zinc/63/94/76/351639476.db2.gz WBKBWIRLLDGNTK-UHFFFAOYSA-N 0 0 182.610 1.709 50 0 in-vitro ADAARN OC[C@@H]1CCOc2ccccc21 82557102 351639530 /nfs/dbraw/zinc/63/95/30/351639530.db2.gz JCIBYIVDOVFNJS-QMMMGPOBSA-N 0 0 164.204 1.545 50 0 in-vitro ADAARN O[C@@H]([C@H]1CCCOC1)C(F)(F)F 82581923 351639566 /nfs/dbraw/zinc/63/95/66/351639566.db2.gz SHAJQTRIUSHNPO-WDSKDSINSA-N 0 0 184.157 1.336 50 0 in-vitro ADAARN c1ccc(N2CCCC2)nc1 82712917 351641165 /nfs/dbraw/zinc/64/11/65/351641165.db2.gz AZYTZQYCOBXDGY-UHFFFAOYSA-N 0 0 148.209 1.682 50 0 in-vitro ADAARN C[C@@H]1C[NH2+][C@H](C(=O)[O-])c2ccccc21 82783521 351641316 /nfs/dbraw/zinc/64/13/16/351641316.db2.gz UTBHFHLAOCEXKJ-XCBNKYQSSA-N 0 0 191.230 1.519 50 0 biogenic ADAARN C[C@@H]1C[NH2+][C@@H](C(=O)[O-])c2ccccc21 82783523 351641552 /nfs/dbraw/zinc/64/15/52/351641552.db2.gz UTBHFHLAOCEXKJ-GMSGAONNSA-N 0 0 191.230 1.519 50 0 biogenic ADAARN O=Cc1cn2cc(F)ccc2n1 82703699 351641597 /nfs/dbraw/zinc/64/15/97/351641597.db2.gz PHQLIVRLJJGESN-UHFFFAOYSA-N 0 0 164.139 1.286 50 0 in-vitro ADAARN O=c1[nH]ccc2cccc(O)c12 82767302 351641641 /nfs/dbraw/zinc/64/16/41/351641641.db2.gz OZRLOXHZXGCERL-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN CC(=O)c1c[nH]c(C)c1 82835742 351642433 /nfs/dbraw/zinc/64/24/33/351642433.db2.gz UKDXBSFUVVIDFR-UHFFFAOYSA-N 0 0 123.155 1.526 50 0 ADAARN C[C@@H]1Cc2c(N)cccc2O1 82840205 351642593 /nfs/dbraw/zinc/64/25/93/351642593.db2.gz YCUCQIAXBTUSFL-ZCFIWIBFSA-N 0 0 149.193 1.592 50 0 ADAARN OCCOc1cccnc1Cl 83119365 351643288 /nfs/dbraw/zinc/64/32/88/351643288.db2.gz PEPNGOSQHKHUOF-UHFFFAOYSA-N 0 0 173.599 1.106 50 0 ADAARN OCc1ncc(Cl)s1 83137584 351643657 /nfs/dbraw/zinc/64/36/57/351643657.db2.gz FTFSPIOBBWGKLE-UHFFFAOYSA-N 0 0 149.602 1.289 50 0 in-vitro ADAARN O[C@H](C1CCC1)C1CC1 83120691 351643667 /nfs/dbraw/zinc/64/36/67/351643667.db2.gz RTQYMILESADSGN-MRVPVSSYSA-N 0 0 126.199 1.557 50 0 ADAARN O[C@H](c1ccncc1)C(F)(F)F 83141721 351643735 /nfs/dbraw/zinc/64/37/35/351643735.db2.gz HWFCWJQZKAGODL-ZCFIWIBFSA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN CCOc1ccc(C=O)nc1 83137896 351643763 /nfs/dbraw/zinc/64/37/63/351643763.db2.gz KTZZOUDDELTUFZ-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 in-vitro ADAARN O[C@@H](c1ccncc1)C(F)(F)F 83141719 351643836 /nfs/dbraw/zinc/64/38/36/351643836.db2.gz HWFCWJQZKAGODL-LURJTMIESA-N 0 0 177.125 1.677 50 0 in-vitro ADAARN C[C@@H](O)c1ccc(F)cn1 83119972 351643844 /nfs/dbraw/zinc/64/38/44/351643844.db2.gz JBQSVZVXLQDZRX-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN O[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2 83255081 351644181 /nfs/dbraw/zinc/64/41/81/351644181.db2.gz JGZUJPCFJQYINE-HLTSFMKQSA-N 0 0 168.236 1.326 50 0 ADAARN O[C@@H]([C@@H]1CCCO1)C(F)(F)F 83255466 351644474 /nfs/dbraw/zinc/64/44/74/351644474.db2.gz VSJZROLQAUFUDX-WHFBIAKZSA-N 0 0 170.130 1.089 50 0 ADAARN O=Cc1cn2cccc(F)c2n1 83255346 351644411 /nfs/dbraw/zinc/64/44/11/351644411.db2.gz MIBHEUGZMMVPGG-UHFFFAOYSA-N 0 0 164.139 1.286 50 0 in-vitro ADAARN O[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 83255086 351644490 /nfs/dbraw/zinc/64/44/90/351644490.db2.gz JGZUJPCFJQYINE-YIZRAAEISA-N 0 0 168.236 1.326 50 0 ADAARN O[C@H]([C@@H]1CCCO1)C(F)(F)F 83255468 351644762 /nfs/dbraw/zinc/64/47/62/351644762.db2.gz VSJZROLQAUFUDX-CRCLSJGQSA-N 0 0 170.130 1.089 50 0 ADAARN CCOc1ccc(CO)c(C)c1 83224030 351644619 /nfs/dbraw/zinc/64/46/19/351644619.db2.gz CUEYRQBQIRIVFY-UHFFFAOYSA-N 0 0 166.220 1.886 50 0 in-vitro ADAARN O=c1cc(Cl)[nH]cc1F 83268052 351644649 /nfs/dbraw/zinc/64/46/49/351644649.db2.gz SESOMTJUSDACSD-UHFFFAOYSA-N 0 0 147.536 1.580 50 0 in-vitro ADAARN O[C@H]([C@H]1CCCO1)C(F)(F)F 83255467 351644666 /nfs/dbraw/zinc/64/46/66/351644666.db2.gz VSJZROLQAUFUDX-RFZPGFLSSA-N 0 0 170.130 1.089 50 0 ADAARN O[C@@H]([C@H]1CCCO1)C(F)(F)F 83255464 351644812 /nfs/dbraw/zinc/64/48/12/351644812.db2.gz VSJZROLQAUFUDX-UHNVWZDZSA-N 0 0 170.130 1.089 50 0 ADAARN CC(C)(O)c1cnc(Cl)nc1 83255288 351644817 /nfs/dbraw/zinc/64/48/17/351644817.db2.gz IPIAYBSASVOOJH-UHFFFAOYSA-N 0 0 172.615 1.357 50 0 in-vitro ADAARN CC[C@H]1CCC[C@@]([NH3+])(C(=O)[O-])CC1 83436185 351645642 /nfs/dbraw/zinc/64/56/42/351645642.db2.gz WQBRLPRBNVHUGR-WPRPVWTQSA-N 0 0 185.267 1.759 50 0 ADAARN CC[C@H]1CCC[C@]([NH3+])(C(=O)[O-])CC1 83436183 351645808 /nfs/dbraw/zinc/64/58/08/351645808.db2.gz WQBRLPRBNVHUGR-WCBMZHEXSA-N 0 0 185.267 1.759 50 0 ADAARN OCc1cc2ccncc2[nH]1 95630918 351671222 /nfs/dbraw/zinc/67/12/22/351671222.db2.gz NLMUSLOQUGZNPN-UHFFFAOYSA-N 0 0 148.165 1.055 50 0 in-vitro ADAARN c1ccc(-c2ccno2)nc1 83618012 351646372 /nfs/dbraw/zinc/64/63/72/351646372.db2.gz HWJIRKAEXNLKKQ-UHFFFAOYSA-N 0 0 146.149 1.737 50 0 in-vitro ADAARN CCOc1ncc(Cl)cc1N 83570734 351646412 /nfs/dbraw/zinc/64/64/12/351646412.db2.gz YVKZJKBPTAJFKV-UHFFFAOYSA-N 0 0 172.615 1.716 50 0 in-vitro ADAARN NCC(=O)c1ccc(Cl)cc1F 83553795 351647050 /nfs/dbraw/zinc/64/70/50/351647050.db2.gz QRDDYVFSSDUCHS-UHFFFAOYSA-N 0 0 187.601 1.621 50 0 in-vitro ADAARN O[C@H](c1ncc[nH]1)c1cccs1 83824175 351647509 /nfs/dbraw/zinc/64/75/09/351647509.db2.gz ZQSWKNKGXXCQEA-ZETCQYMHSA-N 0 0 180.232 1.553 50 0 in-vitro ADAARN C[C@@H]1C[C@@H]1c1nccc(N)n1 83810025 351647749 /nfs/dbraw/zinc/64/77/49/351647749.db2.gz DBQVVIADKVPMEU-RITPCOANSA-N 0 0 149.197 1.182 50 0 in-vitro ADAARN O[C@@H]1CCOc2c(F)ccc(F)c21 84150892 351648360 /nfs/dbraw/zinc/64/83/60/351648360.db2.gz BENNDZVXBNBEBX-SSDOTTSWSA-N 0 0 186.157 1.781 50 0 in-vitro ADAARN S=c1ncc2c([nH]1)CCOC2 84227030 351648678 /nfs/dbraw/zinc/64/86/78/351648678.db2.gz WBEDHCPPVDYDEC-UHFFFAOYSA-N 0 0 168.221 1.212 50 0 ADAARN c1ccc(-c2cc3n(n2)CCN3)cc1 84236322 351648698 /nfs/dbraw/zinc/64/86/98/351648698.db2.gz WFYBJINSFLLSFY-UHFFFAOYSA-N 0 0 185.230 1.976 50 0 ADAARN OCc1cc(-c2cccc(F)c2)n[nH]1 84122121 351648713 /nfs/dbraw/zinc/64/87/13/351648713.db2.gz IWRVJOBYYLGPCW-UHFFFAOYSA-N 0 0 192.193 1.708 50 0 ADAARN Cc1cc(C[C@@H]2CCCC2=O)n(C)n1 84245521 351648841 /nfs/dbraw/zinc/64/88/41/351648841.db2.gz JQCPGQVJZMXZRB-VIFPVBQESA-N 0 0 192.262 1.640 50 0 ADAARN Nc1ccc2c(c1)COC(=O)N2 84325012 351649421 /nfs/dbraw/zinc/64/94/21/351649421.db2.gz YLJAGPUCXZSPHU-UHFFFAOYSA-N 0 0 164.164 1.331 50 0 ADAARN CC(C)C1CC(=O)C1 84325472 351649518 /nfs/dbraw/zinc/64/95/18/351649518.db2.gz WBCYESOPLZSTIQ-UHFFFAOYSA-N 0 0 112.172 1.622 50 0 in-vitro ADAARN CCn1ncc(Br)n1 84308179 351649920 /nfs/dbraw/zinc/64/99/20/351649920.db2.gz PUVQVJPJOFGBFT-UHFFFAOYSA-N 0 0 176.017 1.061 50 0 in-vitro ADAARN OCCc1cccc(Cl)n1 84284984 351650034 /nfs/dbraw/zinc/65/00/34/351650034.db2.gz YKWQMPYITNXTLC-UHFFFAOYSA-N 0 0 157.600 1.270 50 0 ADAARN c1csc([C@H]2CSCCN2)n1 84347329 351650450 /nfs/dbraw/zinc/65/04/50/351650450.db2.gz HPKMLARIOKMSDQ-ZCFIWIBFSA-N 0 0 186.305 1.521 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](CO)C1 84348331 351650766 /nfs/dbraw/zinc/65/07/66/351650766.db2.gz PNZNVGRTAKUKGI-RNFRBKRXSA-N 0 0 114.188 1.415 50 0 ADAARN c1csc([C@@H]2CSCCN2)n1 84347326 351650916 /nfs/dbraw/zinc/65/09/16/351650916.db2.gz HPKMLARIOKMSDQ-LURJTMIESA-N 0 0 186.305 1.521 50 0 in-vitro ADAARN O=Cc1cc(C2CC2)[nH]n1 84526208 351651337 /nfs/dbraw/zinc/65/13/37/351651337.db2.gz OCFFEKPDYIAVOV-UHFFFAOYSA-N 0 0 136.154 1.100 50 0 in-vitro ADAARN OCc1cc(-c2cccc(F)c2)on1 84887975 351651413 /nfs/dbraw/zinc/65/14/13/351651413.db2.gz NQDCKNDQMUZPFZ-UHFFFAOYSA-N 0 0 193.177 1.973 50 0 in-vitro ADAARN OCc1cnc(Cl)nc1Cl 84846887 351651516 /nfs/dbraw/zinc/65/15/16/351651516.db2.gz YFWAJBZGZRKMJQ-UHFFFAOYSA-N 0 0 179.006 1.276 50 0 in-vitro ADAARN O=c1[nH]c2cc(Cl)ccc2o1 84843283 351651815 /nfs/dbraw/zinc/65/18/15/351651815.db2.gz TZFWDZFKRBELIQ-UHFFFAOYSA-N 0 0 169.567 1.775 50 0 fda ADAARN O=Cc1cc(=O)[nH]c2ccc(F)cc12 84768691 351651970 /nfs/dbraw/zinc/65/19/70/351651970.db2.gz KHKFTIBCSVHMBH-UHFFFAOYSA-N 0 0 191.161 1.480 50 0 ADAARN C[C@@H]1CCC[C@@]12CNC(=O)C2 85133635 351652452 /nfs/dbraw/zinc/65/24/52/351652452.db2.gz VZLDTLPZABHGLE-VXNVDRBHSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN C[C@H]1NC(=O)C[C@H]1c1ccco1 85135516 351652479 /nfs/dbraw/zinc/65/24/79/351652479.db2.gz GKTYXTCYDJXAAS-RNFRBKRXSA-N 0 0 165.192 1.272 50 0 in-vitro ADAARN CC(C)CC1(CO)CC1 85037260 351652544 /nfs/dbraw/zinc/65/25/44/351652544.db2.gz QPABQBCGEKNMQI-UHFFFAOYSA-N 0 0 128.215 1.805 50 0 in-vitro ADAARN OCc1ncc(Br)s1 85221249 351652553 /nfs/dbraw/zinc/65/25/53/351652553.db2.gz FZLWVPQHBVSVHP-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 in-vitro ADAARN O=c1cc(O)cc(C(F)(F)F)[nH]1 85221552 351652560 /nfs/dbraw/zinc/65/25/60/351652560.db2.gz HMNGHOZGHIWTLQ-UHFFFAOYSA-N 0 0 179.097 1.099 50 0 ADAARN Oc1cc(F)c2c[nH]nc2c1 85224298 351652617 /nfs/dbraw/zinc/65/26/17/351652617.db2.gz CPPKHLKUXJHWET-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN O=Cc1ncc(F)cc1Cl 85210398 351652692 /nfs/dbraw/zinc/65/26/92/351652692.db2.gz AEBPZQQCUYFFJL-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 in-vitro ADAARN c1cn2nc(C3CC3)nc2cn1 85221068 351652834 /nfs/dbraw/zinc/65/28/34/351652834.db2.gz STKKZEVVVHLYJX-UHFFFAOYSA-N 0 0 160.180 1.002 50 0 ADAARN CC1CCC([C@@H](C[NH3+])CC(=O)[O-])CC1 85114177 351652881 /nfs/dbraw/zinc/65/28/81/351652881.db2.gz WPWJEYDSOZNVDG-UDNWOFFPSA-N 0 0 199.294 1.862 50 0 ADAARN C[C@@H]1NC(=O)C[C@H]1c1ccco1 85135518 351652887 /nfs/dbraw/zinc/65/28/87/351652887.db2.gz GKTYXTCYDJXAAS-NKWVEPMBSA-N 0 0 165.192 1.272 50 0 in-vitro ADAARN OCc1nc(Br)cs1 85210689 351653069 /nfs/dbraw/zinc/65/30/69/351653069.db2.gz FLYOCGYCIHPZRF-UHFFFAOYSA-N 0 0 194.053 1.398 50 0 in-vitro ADAARN c1cnc2ncsc2c1 85210638 351653088 /nfs/dbraw/zinc/65/30/88/351653088.db2.gz BBAWTPDTGRXPDG-UHFFFAOYSA-N 0 0 136.179 1.691 50 0 in-vitro ADAARN Cc1c(N)noc1C(C)C 85278316 351653174 /nfs/dbraw/zinc/65/31/74/351653174.db2.gz BEJBRIDAZJFCLR-UHFFFAOYSA-N 0 0 140.186 1.689 50 0 ADAARN O[C@@H]1COC[C@@H]1c1ccccc1 85398598 351653552 /nfs/dbraw/zinc/65/35/52/351653552.db2.gz DMERZAYEXRFPAW-NXEZZACHSA-N 0 0 164.204 1.161 50 0 ADAARN O[C@@H]1COC[C@H]1c1ccccc1 85398597 351653594 /nfs/dbraw/zinc/65/35/94/351653594.db2.gz DMERZAYEXRFPAW-VHSXEESVSA-N 0 0 164.204 1.161 50 0 ADAARN O=Cc1nccc(C(F)(F)F)n1 85397218 351653783 /nfs/dbraw/zinc/65/37/83/351653783.db2.gz HXJFWTMHUWQNEO-UHFFFAOYSA-N 0 0 176.097 1.308 50 0 ADAARN O[C@H]1COC[C@H]1c1ccccc1 85398594 351653837 /nfs/dbraw/zinc/65/38/37/351653837.db2.gz DMERZAYEXRFPAW-UWVGGRQHSA-N 0 0 164.204 1.161 50 0 ADAARN OCc1cc(Cl)co1 85393694 351653906 /nfs/dbraw/zinc/65/39/06/351653906.db2.gz UGECSURURFTXGG-UHFFFAOYSA-N 0 0 132.546 1.425 50 0 ADAARN CCOc1ncc(C)cc1N 85426333 351654073 /nfs/dbraw/zinc/65/40/73/351654073.db2.gz HVOGGTKJBQEZJP-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 ADAARN O[C@H]1COC[C@@H]1c1ccccc1 85398596 351654115 /nfs/dbraw/zinc/65/41/15/351654115.db2.gz DMERZAYEXRFPAW-ZJUUUORDSA-N 0 0 164.204 1.161 50 0 ADAARN OC[C@H]1CCO[C@H]1c1ccccc1 86251655 351654764 /nfs/dbraw/zinc/65/47/64/351654764.db2.gz KZNWVYVXVUJXCU-MNOVXSKESA-N 0 0 178.231 1.757 50 0 in-vitro ADAARN CONC[C@H]1COc2ccccc21 86106757 351654825 /nfs/dbraw/zinc/65/48/25/351654825.db2.gz GLHTZVRYKVSLEF-QMMMGPOBSA-N 0 0 179.219 1.314 50 0 ADAARN CC(=O)CCC(F)F 86352480 351654942 /nfs/dbraw/zinc/65/49/42/351654942.db2.gz DQIKUJQMKMSQMO-UHFFFAOYSA-N 0 0 122.114 1.621 50 0 in-vitro ADAARN OC[C@H]1CCO[C@@H]1c1ccccc1 86251652 351655081 /nfs/dbraw/zinc/65/50/81/351655081.db2.gz KZNWVYVXVUJXCU-GHMZBOCLSA-N 0 0 178.231 1.757 50 0 in-vitro ADAARN C[C@@H](O)c1ccncc1F 86485933 351655115 /nfs/dbraw/zinc/65/51/15/351655115.db2.gz NCZUOSCEVQLKCR-RXMQYKEDSA-N 0 0 141.145 1.274 50 0 in-vitro ADAARN O[C@H]1COc2cc(F)ccc21 87016380 351658354 /nfs/dbraw/zinc/65/83/54/351658354.db2.gz FATZIYNRYWWXOF-ZETCQYMHSA-N 0 0 154.140 1.252 50 0 ADAARN O[C@H]1COc2cc(Cl)ccc21 87016358 351658663 /nfs/dbraw/zinc/65/86/63/351658663.db2.gz YRIURKJQEFGHJJ-ZETCQYMHSA-N 0 0 170.595 1.766 50 0 in-vitro ADAARN CC(C)C(C)(C)CO 87155549 351658736 /nfs/dbraw/zinc/65/87/36/351658736.db2.gz FAMOAJMEFGYSNY-UHFFFAOYSA-N 0 0 116.204 1.661 50 0 in-vitro ADAARN O[C@@H]1COc2cc(F)ccc21 87016382 351658945 /nfs/dbraw/zinc/65/89/45/351658945.db2.gz FATZIYNRYWWXOF-SSDOTTSWSA-N 0 0 154.140 1.252 50 0 ADAARN O[C@H](c1ncc[nH]1)c1ccco1 87339721 351659057 /nfs/dbraw/zinc/65/90/57/351659057.db2.gz SAGPEZDBEOTHDE-ZETCQYMHSA-N 0 0 164.164 1.084 50 0 in-vitro ADAARN CCOc1nc2cc(N)ccc2o1 87116919 351659155 /nfs/dbraw/zinc/65/91/55/351659155.db2.gz NSHMFXCXSMBONG-UHFFFAOYSA-N 0 0 178.191 1.809 50 0 ADAARN CC[N@H+](C)Cc1ccc(C(=O)[O-])cn1 87223914 351659198 /nfs/dbraw/zinc/65/91/98/351659198.db2.gz DPJVWDNZSQDOBF-UHFFFAOYSA-N 0 0 194.234 1.232 50 0 ADAARN O[C@@H](c1ncc[nH]1)c1ccco1 87339722 351659404 /nfs/dbraw/zinc/65/94/04/351659404.db2.gz SAGPEZDBEOTHDE-SSDOTTSWSA-N 0 0 164.164 1.084 50 0 in-vitro ADAARN c1cc2c3[nH]ccn3cnc-2n1 87493593 351660034 /nfs/dbraw/zinc/66/00/34/351660034.db2.gz MNYXVVVQTZCMLV-UHFFFAOYSA-N 0 0 158.164 1.162 50 0 ADAARN O[C@H]1CO[C@@H](c2ccccc2)C1 87471315 351660119 /nfs/dbraw/zinc/66/01/19/351660119.db2.gz CLLMDDBRVJALNV-NXEZZACHSA-N 0 0 164.204 1.509 50 0 in-vitro ADAARN O[C@@H]1CO[C@H](c2ccccc2)C1 87471313 351660171 /nfs/dbraw/zinc/66/01/71/351660171.db2.gz CLLMDDBRVJALNV-UWVGGRQHSA-N 0 0 164.204 1.509 50 0 in-vitro ADAARN CCOc1nc(C)ccc1N 88035735 351660515 /nfs/dbraw/zinc/66/05/15/351660515.db2.gz SBAHVTBLSJFESH-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 in-vitro ADAARN O=c1[nH]ccn1-c1ccccc1Cl 87665579 351660911 /nfs/dbraw/zinc/66/09/11/351660911.db2.gz IUCRDQIAOPYLCI-UHFFFAOYSA-N 0 0 194.621 1.819 50 0 ADAARN CC(C)COc1cncc(N)n1 87725194 351661246 /nfs/dbraw/zinc/66/12/46/351661246.db2.gz VFAGARHXGQPEKA-UHFFFAOYSA-N 0 0 167.212 1.094 50 0 in-vitro ADAARN C[C@@H]1CC(=O)[C@@H]1C 88177398 351661770 /nfs/dbraw/zinc/66/17/70/351661770.db2.gz GLVGZXHESDAIMP-RFZPGFLSSA-N 0 0 98.145 1.231 50 0 ADAARN OCc1ccc2c(c1)NCC2 88611641 351661787 /nfs/dbraw/zinc/66/17/87/351661787.db2.gz ASGMIPKABNEUSU-UHFFFAOYSA-N 0 0 149.193 1.147 50 0 in-vitro ADAARN C[C@@H](O)c1cccc2c1OCO2 88189882 351661884 /nfs/dbraw/zinc/66/18/84/351661884.db2.gz DGOCRYHPEUOUCO-ZCFIWIBFSA-N 0 0 166.176 1.469 50 0 in-vitro ADAARN O=Cc1c[nH]c(Br)c1 88189911 351661967 /nfs/dbraw/zinc/66/19/67/351661967.db2.gz XTLHTMDWLYWDEO-UHFFFAOYSA-N 0 0 173.997 1.590 50 0 ADAARN C[C@@H]1CNc2cc(F)ccc2C(=O)N1 88613742 351662163 /nfs/dbraw/zinc/66/21/63/351662163.db2.gz LTKLSCXWRDJWQH-ZCFIWIBFSA-N 0 0 194.209 1.370 50 0 in-vitro ADAARN OCc1cc2c[nH]nc2cc1F 89197066 351663106 /nfs/dbraw/zinc/66/31/06/351663106.db2.gz NFTUQEUJXOSUKJ-UHFFFAOYSA-N 0 0 166.155 1.194 50 0 in-vitro ADAARN Oc1cc2c[nH]nc2cc1F 89197074 351663165 /nfs/dbraw/zinc/66/31/65/351663165.db2.gz XDJJDOKXCSVOFZ-UHFFFAOYSA-N 0 0 152.128 1.408 50 0 in-vitro ADAARN O[C@@H]1CC[C@H]1OCc1ccccc1 90225714 351663884 /nfs/dbraw/zinc/66/38/84/351663884.db2.gz CGOHFDBJVNRTHG-GHMZBOCLSA-N 0 0 178.231 1.727 50 0 ADAARN c1nc(C2CC2)c2cc[nH]c2n1 89223806 351663888 /nfs/dbraw/zinc/66/38/88/351663888.db2.gz SXSRWLKVTNRHNT-UHFFFAOYSA-N 0 0 159.192 1.835 50 0 ADAARN CC[C@@H](C)CS(=O)(=O)N(C)CC 89942232 351664042 /nfs/dbraw/zinc/66/40/42/351664042.db2.gz VDBHARPAZSMHOM-MRVPVSSYSA-N 0 0 193.312 1.314 50 0 ADAARN O[C@@H]1CCC=CCCC1 89224606 351664062 /nfs/dbraw/zinc/66/40/62/351664062.db2.gz UCPDHOTYYDHPEN-MRVPVSSYSA-N 0 0 126.199 1.868 50 0 in-vitro ADAARN CC(C)CC(=O)OCCc1cn[nH]c1 89802206 351664080 /nfs/dbraw/zinc/66/40/80/351664080.db2.gz MJVAZMXIFFACKI-UHFFFAOYSA-N 0 0 196.250 1.542 50 0 ADAARN C[C@@H](ON)c1ccccn1 89263343 351664219 /nfs/dbraw/zinc/66/42/19/351664219.db2.gz RUAFWDAKPHVDLN-ZCFIWIBFSA-N 0 0 138.170 1.033 50 0 ADAARN CCOc1ccc2n[nH]cc2n1 89219734 351664307 /nfs/dbraw/zinc/66/43/07/351664307.db2.gz DPPJPYYEMILXBB-UHFFFAOYSA-N 0 0 163.180 1.357 50 0 ADAARN O=c1cccc2[nH]ccnc1-2 89221436 351664366 /nfs/dbraw/zinc/66/43/66/351664366.db2.gz ZUQDDQFXSNXEOD-UHFFFAOYSA-N 0 0 146.149 1.335 50 0 in-vitro ADAARN O[C@H]1CCC=CCCC1 89224602 351664376 /nfs/dbraw/zinc/66/43/76/351664376.db2.gz UCPDHOTYYDHPEN-QMMMGPOBSA-N 0 0 126.199 1.868 50 0 in-vitro ADAARN OC[C@@H]1Cc2ccccc2CO1 90394386 351664840 /nfs/dbraw/zinc/66/48/40/351664840.db2.gz FCNRRGSWSVZQKB-JTQLQIEISA-N 0 0 164.204 1.120 50 0 ADAARN OCc1ccc(Cl)c(O)c1 90411493 351665185 /nfs/dbraw/zinc/66/51/85/351665185.db2.gz ITKUBFQRQGBYTB-UHFFFAOYSA-N 0 0 158.584 1.538 50 0 in-vitro ADAARN OC[C@H]1Cc2ccccc2CO1 90394384 351665302 /nfs/dbraw/zinc/66/53/02/351665302.db2.gz FCNRRGSWSVZQKB-SNVBAGLBSA-N 0 0 164.204 1.120 50 0 ADAARN OCc1cc(O)cc(Cl)c1 90727683 351665498 /nfs/dbraw/zinc/66/54/98/351665498.db2.gz VSRUFSDOVHICLI-UHFFFAOYSA-N 0 0 158.584 1.538 50 0 in-vitro ADAARN C[C@@H](O)c1ncc(Cl)cc1F 91692949 351666184 /nfs/dbraw/zinc/66/61/84/351666184.db2.gz YGCRMEIXUOTDNH-SCSAIBSYSA-N 0 0 175.590 1.927 50 0 in-vitro ADAARN CCOc1c(O)cccc1F 91364297 351666196 /nfs/dbraw/zinc/66/61/96/351666196.db2.gz CKUCAJXBWZNSLS-UHFFFAOYSA-N 0 0 156.156 1.930 50 0 ADAARN c1cc(OCC2CC2)ncn1 91365915 351666225 /nfs/dbraw/zinc/66/62/25/351666225.db2.gz IOWCCCQBRKLVJI-UHFFFAOYSA-N 0 0 150.181 1.265 50 0 ADAARN O=Cc1ncc(Cl)cc1F 91692943 351666278 /nfs/dbraw/zinc/66/62/78/351666278.db2.gz GWQJFCXJMHRJMN-UHFFFAOYSA-N 0 0 159.547 1.687 50 0 in-vitro ADAARN Oc1cnc(C(F)(F)F)nc1 91689897 351666280 /nfs/dbraw/zinc/66/62/80/351666280.db2.gz QPAXXIOBBIIATH-UHFFFAOYSA-N 0 0 164.086 1.201 50 0 in-vitro ADAARN OCc1ncc(Cl)cc1F 91692942 351666366 /nfs/dbraw/zinc/66/63/66/351666366.db2.gz YAQXGUYPYJOOJC-UHFFFAOYSA-N 0 0 161.563 1.366 50 0 in-vitro ADAARN CCOc1cnnc(Cl)c1 91365469 351666470 /nfs/dbraw/zinc/66/64/70/351666470.db2.gz XVEYZNWQMUVCHG-UHFFFAOYSA-N 0 0 158.588 1.529 50 0 ADAARN O=Cc1c(Cl)cnc(F)c1F 91366408 351666493 /nfs/dbraw/zinc/66/64/93/351666493.db2.gz ICVYISQHWWFVEA-UHFFFAOYSA-N 0 0 177.537 1.826 50 0 in-vitro ADAARN O=Cc1cncc(N2CCSC2)c1 95081431 351667799 /nfs/dbraw/zinc/66/77/99/351667799.db2.gz WPMJIWOWGKLSMJ-UHFFFAOYSA-N 0 0 194.259 1.405 50 0 ADAARN Oc1cc(O)cc(N2CCSC2)c1 95081430 351667812 /nfs/dbraw/zinc/66/78/12/351667812.db2.gz AZAFNHAUELKXGJ-UHFFFAOYSA-N 0 0 197.259 1.609 50 0 ADAARN Oc1cc(O)cc(N2CCCC2)c1 95081428 351667911 /nfs/dbraw/zinc/66/79/11/351667911.db2.gz PRTQGVHMQKLEEY-UHFFFAOYSA-N 0 0 179.219 1.698 50 0 ADAARN O=c1[nH]c2ccc(Cl)cc2o1 95080696 351667955 /nfs/dbraw/zinc/66/79/55/351667955.db2.gz MATCZHXABVLZIE-UHFFFAOYSA-N 0 0 169.567 1.775 50 0 in-vitro ADAARN O=Cc1ccncc1N1CCCC1 95081173 351668204 /nfs/dbraw/zinc/66/82/04/351668204.db2.gz CIZOPDXGVUCSRV-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 ADAARN O=Cc1cncc(N2CCCC2)c1 95081429 351668320 /nfs/dbraw/zinc/66/83/20/351668320.db2.gz DWVWXSJFRUFSIV-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 ADAARN O=Cc1cccnc1N1CCSC1 95081017 351668362 /nfs/dbraw/zinc/66/83/62/351668362.db2.gz OGKGOEYYZYNWKK-UHFFFAOYSA-N 0 0 194.259 1.405 50 0 ADAARN O=Cc1ncccc1N1CCCC1 95081174 351668396 /nfs/dbraw/zinc/66/83/96/351668396.db2.gz MLURBQLDKQBLJH-UHFFFAOYSA-N 0 0 176.219 1.494 50 0 ADAARN CCO[C@H](C)n1nccc1C=O 95098468 351668816 /nfs/dbraw/zinc/66/88/16/351668816.db2.gz RGRZSQDKSBLNIT-SSDOTTSWSA-N 0 0 168.196 1.251 50 0 ADAARN O=Cc1cnn2ccc(Cl)nc12 95093386 351668875 /nfs/dbraw/zinc/66/88/75/351668875.db2.gz NYWPUMGVBDABLA-UHFFFAOYSA-N 0 0 181.582 1.195 50 0 in-vitro ADAARN OC[C@@H]1Cc2cccc(Cl)c2O1 95093094 351669135 /nfs/dbraw/zinc/66/91/35/351669135.db2.gz HDILUVUJBIHXQV-ZETCQYMHSA-N 0 0 184.622 1.636 50 0 in-vitro ADAARN O=Cc1nc(Cl)cnc1Cl 95093431 351669023 /nfs/dbraw/zinc/66/90/23/351669023.db2.gz HEGCEYZLDWHQMS-UHFFFAOYSA-N 0 0 176.990 1.596 50 0 in-vitro ADAARN CCOc1ccnc(C=O)c1 95093356 351669059 /nfs/dbraw/zinc/66/90/59/351669059.db2.gz FMFBEEIRFLOPAW-UHFFFAOYSA-N 0 0 151.165 1.293 50 0 ADAARN O=Cc1cc(C(F)(F)F)c[nH]c1=O 95097499 351669270 /nfs/dbraw/zinc/66/92/70/351669270.db2.gz RFGNOPWHPRCTPY-UHFFFAOYSA-N 0 0 191.108 1.206 50 0 in-vitro ADAARN CCO[C@H](C)n1cc(C=O)cn1 95098466 351669367 /nfs/dbraw/zinc/66/93/67/351669367.db2.gz WBBPERAEPVBGMS-SSDOTTSWSA-N 0 0 168.196 1.251 50 0 ADAARN CCO[C@@H](C)n1cc(C=O)cn1 95098465 351669381 /nfs/dbraw/zinc/66/93/81/351669381.db2.gz WBBPERAEPVBGMS-ZETCQYMHSA-N 0 0 168.196 1.251 50 0 ADAARN S=c1[nH]c(=S)[nH]c(=S)[nH]1 95099944 351669408 /nfs/dbraw/zinc/66/94/08/351669408.db2.gz WZRRRFSJFQTGGB-UHFFFAOYSA-N 0 0 177.279 1.112 50 0 in-vitro ADAARN CC(C)C1=N[C@@H](C(F)(F)F)OC1=O 95347782 351669630 /nfs/dbraw/zinc/66/96/30/351669630.db2.gz TWLWBYBADKQLEE-ZCFIWIBFSA-N 0 0 195.140 1.529 50 0 in-vitro ADAARN C[C@@H]1CCNCC1(F)F 95348220 351669824 /nfs/dbraw/zinc/66/98/24/351669824.db2.gz MVQKDOYPBRWCRW-RXMQYKEDSA-N 0 0 135.157 1.251 50 0 in-vitro ADAARN OCc1ccc(-c2nnco2)cc1 95215874 351670040 /nfs/dbraw/zinc/67/00/40/351670040.db2.gz LWXQSCCPTSHPQZ-UHFFFAOYSA-N 0 0 176.175 1.229 50 0 ADAARN OC[C@H](O)c1ccc(Cl)c(F)c1 95532637 351670124 /nfs/dbraw/zinc/67/01/24/351670124.db2.gz ZNGGAPYUQROFJC-QMMMGPOBSA-N 0 0 190.601 1.505 50 0 in-vitro ADAARN OC[C@@H](O)c1ccc(Cl)c(F)c1 95532636 351670137 /nfs/dbraw/zinc/67/01/37/351670137.db2.gz ZNGGAPYUQROFJC-MRVPVSSYSA-N 0 0 190.601 1.505 50 0 ADAARN c1nc([C@@H]2CCCCCN2)no1 95348271 351670210 /nfs/dbraw/zinc/67/02/10/351670210.db2.gz PARYBDOLVNBMAW-ZETCQYMHSA-N 0 0 167.212 1.274 50 0 in-vitro ADAARN OCc1cc(Cl)cc2c1OCC2 95348135 351670266 /nfs/dbraw/zinc/67/02/66/351670266.db2.gz ROOKXKYVLQHALV-UHFFFAOYSA-N 0 0 184.622 1.767 50 0 in-vitro ADAARN CC(C)C1=N[C@H](C(F)(F)F)OC1=O 95347781 351670280 /nfs/dbraw/zinc/67/02/80/351670280.db2.gz TWLWBYBADKQLEE-LURJTMIESA-N 0 0 195.140 1.529 50 0 in-vitro ADAARN C[C@@H]1CC(=O)NCC12CCC2 95347877 351670363 /nfs/dbraw/zinc/67/03/63/351670363.db2.gz ZXQXNFJKRXEACV-SSDOTTSWSA-N 0 0 153.225 1.313 50 0 in-vitro ADAARN c1nc([C@H]2CCCCCN2)no1 95348272 351670473 /nfs/dbraw/zinc/67/04/73/351670473.db2.gz PARYBDOLVNBMAW-SSDOTTSWSA-N 0 0 167.212 1.274 50 0 in-vitro ADAARN O[C@@H](c1ccncc1)c1ccc[nH]1 95616324 351670960 /nfs/dbraw/zinc/67/09/60/351670960.db2.gz VJAUFSZVCZIUBM-JTQLQIEISA-N 0 0 174.203 1.491 50 0 in-vitro ADAARN C[C@@H](O)c1ncc(F)cc1F 95630924 351670998 /nfs/dbraw/zinc/67/09/98/351670998.db2.gz NMGPUCUNYDZMBE-SCSAIBSYSA-N 0 0 159.135 1.413 50 0 ADAARN O=c1[nH]ccc2cc(Cl)ncc12 95635296 351671068 /nfs/dbraw/zinc/67/10/68/351671068.db2.gz ALJYDCYFBWNNLH-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 in-vitro ADAARN O=Cc1cc(F)c(Cl)cc1O 95635198 351671117 /nfs/dbraw/zinc/67/11/17/351671117.db2.gz IDTOALDXDPGKRJ-UHFFFAOYSA-N 0 0 174.558 1.997 50 0 ADAARN OCC1CCC2(CC1)COC2 95630858 351671235 /nfs/dbraw/zinc/67/12/35/351671235.db2.gz ZZXZJRYFNGVOKW-UHFFFAOYSA-N 0 0 156.225 1.186 50 0 in-vitro ADAARN Oc1cccc(-c2ncc[nH]2)c1 95635493 351671284 /nfs/dbraw/zinc/67/12/84/351671284.db2.gz OLIGOFWIQBLZFC-UHFFFAOYSA-N 0 0 160.176 1.782 50 0 ADAARN O=c1[nH]ccc(C(F)(F)F)c1F 95627767 351671301 /nfs/dbraw/zinc/67/13/01/351671301.db2.gz CUVQCPUTFJFSFU-UHFFFAOYSA-N 0 0 181.088 1.533 50 0 in-vitro ADAARN O=Cc1ccc(O)c(OC(F)F)c1 95642833 351671313 /nfs/dbraw/zinc/67/13/13/351671313.db2.gz BQWJKJOZIXNRID-UHFFFAOYSA-N 0 0 188.129 1.806 50 0 in-vitro ADAARN OC[C@@H]1CCC(F)(F)C1 95708231 351671756 /nfs/dbraw/zinc/67/17/56/351671756.db2.gz 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101309801 351704895 /nfs/dbraw/zinc/70/48/95/351704895.db2.gz MLOBZWDEVQJGKJ-RKDXNWHRSA-N 0 0 185.267 1.582 50 0 ADAARN O=C1CCCC1 101195794 351704918 /nfs/dbraw/zinc/70/49/18/351704918.db2.gz NWZXFAYYQNFDCA-UHFFFAOYSA-N 0 0 84.118 1.612 50 0 ADAARN O=C1CNNc2ccccc21 101521626 351705299 /nfs/dbraw/zinc/70/52/99/351705299.db2.gz WHFNWXVLGXZPMW-UHFFFAOYSA-N 0 0 148.165 1.473 50 0 ADAARN C[C@@H]1C(=O)NN=C1c1ccccc1 101370080 351705324 /nfs/dbraw/zinc/70/53/24/351705324.db2.gz LGTHDEQOOGHEIX-ZETCQYMHSA-N 0 0 174.203 1.157 50 0 ADAARN C[C@@H]1C(=O)Nc2ncccc21 103581309 351708260 /nfs/dbraw/zinc/70/82/60/351708260.db2.gz CBWBAYHNXLTJPQ-YFKPBYRVSA-N 0 0 148.165 1.137 50 0 in-vitro ADAARN CN1C(=O)[C@@H]2CCC=CCC[C@H]21 104278273 351711402 /nfs/dbraw/zinc/71/14/02/351711402.db2.gz KMMWDBIELHXQQH-RKDXNWHRSA-N 0 0 165.236 1.573 50 0 ADAARN O[C@@H]1C=C[C@@H]2C[C@@H]2CCC1 104289851 351712000 /nfs/dbraw/zinc/71/20/00/351712000.db2.gz CJQSZWUWXGXLIW-YIZRAAEISA-N 0 0 138.210 1.724 50 0 ADAARN O[C@@H]1C=C[C@@H]2C[C@H]2CCC1 104289859 351712007 /nfs/dbraw/zinc/71/20/07/351712007.db2.gz CJQSZWUWXGXLIW-HLTSFMKQSA-N 0 0 138.210 1.724 50 0 ADAARN Nc1c(F)ccc(F)c1N 104392763 351712974 /nfs/dbraw/zinc/71/29/74/351712974.db2.gz IYJMVKAOSXBHBG-UHFFFAOYSA-N 0 0 144.124 1.129 50 0 in-vitro ADAARN CCCc1nccnc1N 104582423 351713886 /nfs/dbraw/zinc/71/38/86/351713886.db2.gz OCMKFCVEMJCTLD-UHFFFAOYSA-N 0 0 137.186 1.011 50 0 ADAARN CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1O 104465660 351713891 /nfs/dbraw/zinc/71/38/91/351713891.db2.gz FVUJIZNXJAXEJU-RNFRBKRXSA-N 0 0 187.239 1.034 50 0 ADAARN C[C@@H](O)c1cccc(NN)c1 104560151 351713910 /nfs/dbraw/zinc/71/39/10/351713910.db2.gz VEPKMNAQTQZLTN-ZCFIWIBFSA-N 0 0 152.197 1.026 50 0 ADAARN O[C@H]1C=C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21 105027226 351715830 /nfs/dbraw/zinc/71/58/30/351715830.db2.gz TVFFAGPEAJNUND-QVWMKHDWSA-N 0 0 136.194 1.189 50 0 ADAARN C[C@@H]1C(=O)Nc2c(F)cccc21 105901307 351716770 /nfs/dbraw/zinc/71/67/70/351716770.db2.gz 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/nfs/dbraw/zinc/72/00/55/351720055.db2.gz RUAMLEDOUZLLGY-YFKPBYRVSA-N 0 0 136.141 1.414 50 0 ADAARN OC[C@H]1CCCCC1(F)F 108282004 351720087 /nfs/dbraw/zinc/72/00/87/351720087.db2.gz RFIXBKDDBRTKOX-ZCFIWIBFSA-N 0 0 150.168 1.804 50 0 ADAARN OC[C@H]1CCCC(F)(F)C1 108281997 351720089 /nfs/dbraw/zinc/72/00/89/351720089.db2.gz BVOAPBKICTZRNM-LURJTMIESA-N 0 0 150.168 1.804 50 0 in-vitro ADAARN OCC1CCC(F)CC1 108280500 351720132 /nfs/dbraw/zinc/72/01/32/351720132.db2.gz VVXSTEREIVGSPX-UHFFFAOYSA-N 0 0 132.178 1.507 50 0 ADAARN O=C([O-])[C@@H]1CC[C@@H]2CCCC[N@@H+]21 108348201 351720893 /nfs/dbraw/zinc/72/08/93/351720893.db2.gz AMIOMOLVGNISHY-YUMQZZPRSA-N 0 0 169.224 1.088 50 0 in-vitro ADAARN O=C([O-])[C@@H]1CC[C@H]2CCCC[N@H+]12 108348196 351720992 /nfs/dbraw/zinc/72/09/92/351720992.db2.gz AMIOMOLVGNISHY-SFYZADRCSA-N 0 0 169.224 1.088 50 0 in-vitro ADAARN O=Cc1ccn(-c2cccnc2)c1 111495718 351722341 /nfs/dbraw/zinc/72/23/41/351722341.db2.gz QPJCJYNRNBFCKF-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 ADAARN c1nc(-c2cn[nH]c2)c2cc[nH]c2n1 113247654 351722956 /nfs/dbraw/zinc/72/29/56/351722956.db2.gz FKZDJXVOWLWXHB-UHFFFAOYSA-N 0 0 185.190 1.348 50 0 in-vitro ADAARN C[C@@H](O)c1ccccc1[C@@H](C)O 113701295 351723539 /nfs/dbraw/zinc/72/35/39/351723539.db2.gz WNQZLDLHFMYGFB-HTQZYQBOSA-N 0 0 166.220 1.793 50 0 ADAARN O=C1CCc2c(F)ccnc2N1 113630924 351723565 /nfs/dbraw/zinc/72/35/65/351723565.db2.gz NOGFPJHXTCXVDA-UHFFFAOYSA-N 0 0 166.155 1.105 50 0 in-vitro ADAARN O=c1cnc2ccc(F)c(F)c2[nH]1 114429511 351723580 /nfs/dbraw/zinc/72/35/80/351723580.db2.gz CZWCIWWHQLOLLI-UHFFFAOYSA-N 0 0 182.129 1.201 50 0 in-vitro ADAARN O=C1CCc2sc(Cl)nc2C1 114493449 351724388 /nfs/dbraw/zinc/72/43/88/351724388.db2.gz KABPPULZQIJSOL-UHFFFAOYSA-N 0 0 187.651 1.854 50 0 ADAARN C[C@@H]1Cc2nc[nH]c2C[C@H]1C 116320344 351724840 /nfs/dbraw/zinc/72/48/40/351724840.db2.gz DGMYJUWVCRQEJV-RNFRBKRXSA-N 0 0 150.225 1.781 50 0 ADAARN CCOc1cccc(O)c1F 115154093 351725012 /nfs/dbraw/zinc/72/50/12/351725012.db2.gz XNKRJOQMAPBYQY-UHFFFAOYSA-N 0 0 156.156 1.930 50 0 ADAARN CC(C)(O)c1ccc(Cl)nn1 115001729 351725057 /nfs/dbraw/zinc/72/50/57/351725057.db2.gz XIYLFAZRGGRFKD-UHFFFAOYSA-N 0 0 172.615 1.357 50 0 ADAARN Oc1cccc2cnc(Cl)nc12 116727868 351725588 /nfs/dbraw/zinc/72/55/88/351725588.db2.gz NFLGXMBUPVURGA-UHFFFAOYSA-N 0 0 180.594 1.989 50 0 ADAARN C[C@@H]1CC(=O)Nc2ncnc(Cl)c21 116800212 351725604 /nfs/dbraw/zinc/72/56/04/351725604.db2.gz HGBDGFXWZDTFEB-SCSAIBSYSA-N 0 0 197.625 1.576 50 0 in-vitro ADAARN CCC(CC)NO 116838555 351725624 /nfs/dbraw/zinc/72/56/24/351725624.db2.gz NVEFQYHCCMKEOO-UHFFFAOYSA-N 0 0 103.165 1.154 50 0 ADAARN c1c[nH]c(C2CCOCC2)n1 116936461 351725717 /nfs/dbraw/zinc/72/57/17/351725717.db2.gz TVMWYYYSKTWBPB-UHFFFAOYSA-N 0 0 152.197 1.304 50 0 in-vitro ADAARN C[C@@H]1C(=O)Nc2ncnc(Cl)c21 117922616 351725784 /nfs/dbraw/zinc/72/57/84/351725784.db2.gz FRTZJZDPQWFPAL-VKHMYHEASA-N 0 0 183.598 1.186 50 0 in-vitro ADAARN OCc1ccc(F)c(O)c1 117630688 351725869 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123075473 351727453 /nfs/dbraw/zinc/72/74/53/351727453.db2.gz FQTFLLOYAFRENP-UHFFFAOYSA-N 0 0 152.197 1.371 50 0 ADAARN NC1=NC(=O)c2cc(Cl)ccc21 136955503 351741268 /nfs/dbraw/zinc/74/12/68/351741268.db2.gz KLICXIFDRLZSGO-UHFFFAOYSA-N 0 0 180.594 1.199 50 0 ADAARN Cc1cc2nsnc2cc1N 138301391 351742774 /nfs/dbraw/zinc/74/27/74/351742774.db2.gz HVYGXYVHTCFYPM-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 in-vitro ADAARN COc1cccc2c1CC[C@@H](O)C2 139450279 351743303 /nfs/dbraw/zinc/74/33/03/351743303.db2.gz CQLUQVLUGVECGE-SECBINFHSA-N 0 0 178.231 1.545 50 0 ADAARN COc1cccc2c1CC[C@H](O)C2 139450411 351743625 /nfs/dbraw/zinc/74/36/25/351743625.db2.gz CQLUQVLUGVECGE-VIFPVBQESA-N 0 0 178.231 1.545 50 0 ADAARN O[C@H](CF)COc1ccccc1 138797181 351743696 /nfs/dbraw/zinc/74/36/96/351743696.db2.gz SXNKJLLKDWVVLG-MRVPVSSYSA-N 0 0 170.183 1.396 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H]([C@@H]([NH3+])C(=O)[O-])C1 140537797 351744122 /nfs/dbraw/zinc/74/41/22/351744122.db2.gz JXKLPTPNYNKUDP-GJMOJQLCSA-N 0 0 171.240 1.225 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/nfs/dbraw/zinc/74/68/63/351746863.db2.gz JGNHJDIXNUPEFZ-UHFFFAOYSA-N 0 0 126.199 1.702 50 0 in-vitro ADAARN OCc1cc(O)ccc1F 142666519 351746889 /nfs/dbraw/zinc/74/68/89/351746889.db2.gz MDGNKMOOSLLPBM-UHFFFAOYSA-N 0 0 142.129 1.024 50 0 ADAARN CCOC(=O)c1cn(C(C)C)cn1 142899867 351746909 /nfs/dbraw/zinc/74/69/09/351746909.db2.gz CSGPLBRMRXBYOR-UHFFFAOYSA-N 0 0 182.223 1.641 50 0 ADAARN CCO[PH](=O)OCC 150339148 351750006 /nfs/dbraw/zinc/75/00/06/351750006.db2.gz MJUJXFBTEFXVKU-UHFFFAOYSA-N 0 0 138.103 1.449 50 0 in-vivo ADAARN OC[C@H]1C[C@@H](OCc2ccccc2)C1 150325856 351750169 /nfs/dbraw/zinc/75/01/69/351750169.db2.gz GUMINBOCIUCMJL-HAQNSBGRSA-N 0 0 192.258 1.974 50 0 ADAARN OCc1cccc(F)c1OC(F)F 157590175 351750639 /nfs/dbraw/zinc/75/06/39/351750639.db2.gz CFXNCMYRLWLBGU-UHFFFAOYSA-N 0 0 192.136 1.919 50 0 in-vitro ADAARN O=c1[nH]c(Cl)nc2ccc(O)cc12 162767869 351761563 /nfs/dbraw/zinc/76/15/63/351761563.db2.gz VFLRMJSHSQGSFS-UHFFFAOYSA-N 0 0 196.593 1.694 50 0 ADAARN Nc1ncccc1C1CCC1 163084809 351761660 /nfs/dbraw/zinc/76/16/60/351761660.db2.gz IAEJSRLSOROORZ-UHFFFAOYSA-N 0 0 148.209 1.931 50 0 ADAARN OCCCc1cn(CCC2CC2)nn1 163594425 351762539 /nfs/dbraw/zinc/76/25/39/351762539.db2.gz UFOOAGLEOOLSOI-UHFFFAOYSA-N 0 0 195.266 1.003 50 0 ADAARN C[C@@H](c1cc(N)on1)C1CC1 163679937 351763262 /nfs/dbraw/zinc/76/32/62/351763262.db2.gz RULFBUJWNSVRSE-RXMQYKEDSA-N 0 0 152.197 1.770 50 0 in-vitro ADAARN O[C@H]1CCC[C@H](O)CCC1 168310331 351769184 /nfs/dbraw/zinc/76/91/84/351769184.db2.gz BDNXUVOJBGHQFD-OCAPTIKFSA-N 0 0 144.214 1.062 50 0 ADAARN CC(C)(C)OC(=O)N[C@H]1CC[C@H]1O 169186752 351769395 /nfs/dbraw/zinc/76/93/95/351769395.db2.gz FVUJIZNXJAXEJU-NKWVEPMBSA-N 0 0 187.239 1.034 50 0 ADAARN COc1cc(C(C)=O)c(C)cc1O 169044503 351769536 /nfs/dbraw/zinc/76/95/36/351769536.db2.gz UPNIEPOAEOTDBC-UHFFFAOYSA-N 0 0 180.203 1.912 50 0 ADAARN CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1O 169186660 351769557 /nfs/dbraw/zinc/76/95/57/351769557.db2.gz FVUJIZNXJAXEJU-BQBZGAKWSA-N 0 0 187.239 1.034 50 0 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UJFUHLSLKCNGOZ-UHFFFAOYSA-N 0 0 194.259 1.405 50 0 ADAARN O=Cc1ncccc1N1CCSC1 169725610 351770540 /nfs/dbraw/zinc/77/05/40/351770540.db2.gz FVHAXMIWQSKEDK-UHFFFAOYSA-N 0 0 194.259 1.405 50 0 ADAARN O=Cc1ccncc1N1CC(F)(F)C1 169725592 351770544 /nfs/dbraw/zinc/77/05/44/351770544.db2.gz OGZOMLORHIROKN-UHFFFAOYSA-N 0 0 198.172 1.349 50 0 ADAARN O=Cc1cncc(N2CC(F)(F)C2)c1 169725601 351770548 /nfs/dbraw/zinc/77/05/48/351770548.db2.gz KZNFZKUVECXYBK-UHFFFAOYSA-N 0 0 198.172 1.349 50 0 ADAARN O[C@@]12CCC[C@@H](C1)c1ncccc1N2 170620388 351773458 /nfs/dbraw/zinc/77/34/58/351773458.db2.gz WMGORFRVDLNHDH-KWQFWETISA-N 0 0 190.246 1.853 50 0 ADAARN CC(=O)N1CCCSC1=S 196103015 351774598 /nfs/dbraw/zinc/77/45/98/351774598.db2.gz ANLNRCZHGALMDI-UHFFFAOYSA-N 0 0 175.278 1.257 50 0 ADAARN O=c1nc2c(Cl)cccc2c[nH]1 196304752 351775452 /nfs/dbraw/zinc/77/54/52/351775452.db2.gz MSANDOGHHPTVFK-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN Cc1cn(C)c2c1C(=O)CCC2 196309309 351775563 /nfs/dbraw/zinc/77/55/63/351775563.db2.gz JDGYEXNYVFNDIZ-UHFFFAOYSA-N 0 0 163.220 1.853 50 0 ADAARN Nc1ccc(C(F)(F)F)nc1F 196314915 351775590 /nfs/dbraw/zinc/77/55/90/351775590.db2.gz YJYRAMDDFFLVDP-UHFFFAOYSA-N 0 0 180.104 1.822 50 0 ADAARN CC1(C)C(=O)N[C@H]1c1ccco1 196627122 351777064 /nfs/dbraw/zinc/77/70/64/351777064.db2.gz DVSFTYIXEWUMDE-ZETCQYMHSA-N 0 0 165.192 1.477 50 0 ADAARN CC1(C)C(=O)N[C@@H]1c1ccco1 196627133 351777068 /nfs/dbraw/zinc/77/70/68/351777068.db2.gz DVSFTYIXEWUMDE-SSDOTTSWSA-N 0 0 165.192 1.477 50 0 ADAARN Cc1ccc([C@H]2OC(=[NH2+])N[C@H]2C)cc1 197221736 351778152 /nfs/dbraw/zinc/77/81/52/351778152.db2.gz NPILLHMQNMXXTL-WPRPVWTQSA-N 0 0 190.246 1.770 50 0 in-vitro ADAARN Cc1ccc([C@H]2OC(=[NH2+])N[C@@H]2C)cc1 197221758 351778191 /nfs/dbraw/zinc/77/81/91/351778191.db2.gz NPILLHMQNMXXTL-SCZZXKLOSA-N 0 0 190.246 1.770 50 0 in-vitro ADAARN Cc1ccc([C@@H]2OC(=[NH2+])N[C@@H]2C)cc1 197221768 351778203 /nfs/dbraw/zinc/77/82/03/351778203.db2.gz NPILLHMQNMXXTL-PSASIEDQSA-N 0 0 190.246 1.770 50 0 in-vitro ADAARN Cc1ccc([C@@H]2OC(=[NH2+])N[C@H]2C)cc1 197221748 351778217 /nfs/dbraw/zinc/77/82/17/351778217.db2.gz NPILLHMQNMXXTL-WCBMZHEXSA-N 0 0 190.246 1.770 50 0 in-vitro ADAARN OCc1ccc2oncc2c1 202412553 351782303 /nfs/dbraw/zinc/78/23/03/351782303.db2.gz WPONVXNCBOROQC-UHFFFAOYSA-N 0 0 149.149 1.320 50 0 ADAARN CCC(=O)c1cc(OC)ccn1 203240246 351783008 /nfs/dbraw/zinc/78/30/08/351783008.db2.gz MFNVRADVCCPJSH-UHFFFAOYSA-N 0 0 165.192 1.683 50 0 ADAARN OCc1ccc2sccc2n1 204255587 351783723 /nfs/dbraw/zinc/78/37/23/351783723.db2.gz NVMGNRVWJFZPKT-UHFFFAOYSA-N 0 0 165.217 1.789 50 0 ADAARN COCc1ccc(O)cc1F 211988872 351785726 /nfs/dbraw/zinc/78/57/26/351785726.db2.gz NROJABZJXLJJJC-UHFFFAOYSA-N 0 0 156.156 1.678 50 0 ADAARN O=Cc1sncc1Br 215590923 351786676 /nfs/dbraw/zinc/78/66/76/351786676.db2.gz MNNUROHOKPDRKM-UHFFFAOYSA-N 0 0 192.037 1.718 50 0 ADAARN C[C@@H]1C[C@@H](C)C[NH+]([C@H](C)C(=O)[O-])C1 216077612 351787535 /nfs/dbraw/zinc/78/75/35/351787535.db2.gz 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351792910 /nfs/dbraw/zinc/79/29/10/351792910.db2.gz GAGXLACYLGNPEZ-LLVKDONJSA-N 0 0 178.168 1.910 50 0 ADAARN Cn1ncc(C(F)(F)F)c1C=O 221276076 351793312 /nfs/dbraw/zinc/79/33/12/351793312.db2.gz ATRPJWRNBBALOG-UHFFFAOYSA-N 0 0 178.113 1.251 50 0 ADAARN OCc1ccc(F)nc1C(F)(F)F 221480500 351793405 /nfs/dbraw/zinc/79/34/05/351793405.db2.gz VMQPVJADWIMNQB-UHFFFAOYSA-N 0 0 195.115 1.732 50 0 ADAARN O=c1[nH]c2ccc(F)nc2s1 221289065 351793562 /nfs/dbraw/zinc/79/35/62/351793562.db2.gz HZHPJDZKQNIXBL-UHFFFAOYSA-N 0 0 170.168 1.124 50 0 ADAARN O=Cc1ccnc2[nH]nc(Cl)c12 225523910 351797602 /nfs/dbraw/zinc/79/76/02/351797602.db2.gz GSIPKHRVJKFDGW-UHFFFAOYSA-N 0 0 181.582 1.424 50 0 ADAARN c1cc2n(c1)CC[NH2+]C21CCC1 225792714 351799670 /nfs/dbraw/zinc/79/96/70/351799670.db2.gz LPDKRUARQIWXHH-UHFFFAOYSA-N 0 0 162.236 1.471 50 0 in-vitro ADAARN OC[C@@H]1[C@H]2CCC=CCC[C@H]21 228897153 351806390 /nfs/dbraw/zinc/80/63/90/351806390.db2.gz NXQRWDARQUYASW-MYJAWHEDSA-N 0 0 152.237 1.971 50 0 ADAARN OCC1(c2ccc(F)cc2)COC1 230504174 351810750 /nfs/dbraw/zinc/81/07/50/351810750.db2.gz AGXZYGBMYKVDES-UHFFFAOYSA-N 0 0 182.194 1.086 50 0 in-vitro ADAARN OC[C@@]1(c2ccccc2)C[C@H]1F 231202000 351811340 /nfs/dbraw/zinc/81/13/40/351811340.db2.gz QMCPVKXHJADEGK-NXEZZACHSA-N 0 0 166.195 1.659 50 0 ADAARN OCc1[nH]nc2c1CCCCC2 230982262 351811475 /nfs/dbraw/zinc/81/14/75/351811475.db2.gz LXGOMNGSBWXZRF-UHFFFAOYSA-N 0 0 166.224 1.171 50 0 ADAARN OC[C@@]1(c2ccccc2)C[C@@H]1F 231201987 351811509 /nfs/dbraw/zinc/81/15/09/351811509.db2.gz QMCPVKXHJADEGK-VHSXEESVSA-N 0 0 166.195 1.659 50 0 ADAARN CCOc1cc(Br)[nH]n1 231473990 351812506 /nfs/dbraw/zinc/81/25/06/351812506.db2.gz ZAZSNSBUOSORRZ-UHFFFAOYSA-N 0 0 191.028 1.571 50 0 ADAARN CCOc1ccc(OC)cc1O 231548282 351812516 /nfs/dbraw/zinc/81/25/16/351812516.db2.gz UVXLCJVOKUZISA-UHFFFAOYSA-N 0 0 168.192 1.800 50 0 ADAARN Cc1cn[nH]c(=S)c1 235809596 351817512 /nfs/dbraw/zinc/81/75/12/351817512.db2.gz LGWVBZQUWMXRRY-UHFFFAOYSA-N 0 0 126.184 1.074 50 0 ADAARN c1ccc(N2CCOC23COC3)cc1 238007895 351817759 /nfs/dbraw/zinc/81/77/59/351817759.db2.gz AAHVEWJFDYIBBM-UHFFFAOYSA-N 0 0 191.230 1.250 50 0 ADAARN O=Cc1cccnc1-n1cccn1 236409600 351817818 /nfs/dbraw/zinc/81/78/18/351817818.db2.gz LNRLHJDIQASPMB-UHFFFAOYSA-N 0 0 173.175 1.080 50 0 ADAARN CC(C)(C)OC(=O)n1ccc(CO)n1 238106218 351818524 /nfs/dbraw/zinc/81/85/24/351818524.db2.gz IVSAARZGKHAONE-UHFFFAOYSA-N 0 0 198.222 1.159 50 0 ADAARN CCN(CC)c1cnc(Cl)cn1 238263455 351819543 /nfs/dbraw/zinc/81/95/43/351819543.db2.gz HCNIBTVDHNLFTR-UHFFFAOYSA-N 0 0 185.658 1.976 50 0 ADAARN Cc1cc(N(C)C)no1 238308992 351820125 /nfs/dbraw/zinc/82/01/25/351820125.db2.gz KRUDDTPYFKELQW-UHFFFAOYSA-N 0 0 126.159 1.049 50 0 ADAARN C[C@@H]1C(=O)Nc2nc(Cl)ncc21 238392905 351820839 /nfs/dbraw/zinc/82/08/39/351820839.db2.gz RCLGDKWRHABMQT-VKHMYHEASA-N 0 0 183.598 1.186 50 0 in-vitro ADAARN CO[C@@]1(C)OC(=O)c2ccccc21 238388828 351820844 /nfs/dbraw/zinc/82/08/44/351820844.db2.gz XMFFLDGJAGGWEU-JTQLQIEISA-N 0 0 178.187 1.676 50 0 in-vitro ADAARN COc1cc(N)c(C=O)c(OC)c1 238372263 351820874 /nfs/dbraw/zinc/82/08/74/351820874.db2.gz COAXIOJDOLFZBM-UHFFFAOYSA-N 0 0 181.191 1.099 50 0 ADAARN COC(=O)c1oc(C=O)cc1C 238367739 351820955 /nfs/dbraw/zinc/82/09/55/351820955.db2.gz VSHLJULDZYIMKE-UHFFFAOYSA-N 0 0 168.148 1.187 50 0 ADAARN C[C@@H]1CCC[C@@H](F)C1=O 238408742 351821397 /nfs/dbraw/zinc/82/13/97/351821397.db2.gz CHVWRYSWQOSJAR-PHDIDXHHSA-N 0 0 130.162 1.714 50 0 ADAARN Nc1cncc(OC(F)(F)F)c1 238606405 351822715 /nfs/dbraw/zinc/82/27/15/351822715.db2.gz FQQZMLNHZGOAKN-UHFFFAOYSA-N 0 0 178.113 1.562 50 0 ADAARN O=C1CCC[C@]12CCCCO2 238589127 351822750 /nfs/dbraw/zinc/82/27/50/351822750.db2.gz ZRWPOLCEDHTCBJ-SECBINFHSA-N 0 0 154.209 1.679 50 0 ADAARN O=C1CCC[C@@]12CCCCO2 238586761 351822765 /nfs/dbraw/zinc/82/27/65/351822765.db2.gz ZRWPOLCEDHTCBJ-VIFPVBQESA-N 0 0 154.209 1.679 50 0 ADAARN Nc1ccnc(C(F)F)c1F 238657145 351823192 /nfs/dbraw/zinc/82/31/92/351823192.db2.gz TZRDAGMWZZUJFO-UHFFFAOYSA-N 0 0 162.114 1.741 50 0 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in-vitro ADAARN O=Cc1nc(C(F)(F)F)ccc1O 238713434 351824324 /nfs/dbraw/zinc/82/43/24/351824324.db2.gz UOXVIYIDCPTIMW-UHFFFAOYSA-N 0 0 191.108 1.619 50 0 ADAARN O[C@@H]1COC2(CCCC2)C1 238716369 351824433 /nfs/dbraw/zinc/82/44/33/351824433.db2.gz IJYLVXISVKDBSA-ZETCQYMHSA-N 0 0 142.198 1.080 50 0 in-vitro ADAARN OC[C@@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2 238809669 351824458 /nfs/dbraw/zinc/82/44/58/351824458.db2.gz ZADKVFUSYUBUOM-XKMIEYFTSA-N 0 0 182.263 1.166 50 0 ADAARN Oc1ccc(OC(F)(F)F)c(O)c1 238721086 351824550 /nfs/dbraw/zinc/82/45/50/351824550.db2.gz WQDAONGFOJASSW-UHFFFAOYSA-N 0 0 194.108 1.996 50 0 ADAARN Oc1cccnc1OC(F)(F)F 238728433 351824555 /nfs/dbraw/zinc/82/45/55/351824555.db2.gz VQJOEVOBWJDUBE-UHFFFAOYSA-N 0 0 179.097 1.686 50 0 ADAARN OCc1nc(C(F)(F)F)ccc1O 238729954 351824574 /nfs/dbraw/zinc/82/45/74/351824574.db2.gz JOWSTKIFQFFOOG-UHFFFAOYSA-N 0 0 193.124 1.298 50 0 ADAARN CC[C@@H](C)[C@H](CO)OC 238852416 351825048 /nfs/dbraw/zinc/82/50/48/351825048.db2.gz FWBDMHGUNVQYON-RQJHMYQMSA-N 0 0 132.203 1.040 50 0 ADAARN CC[C@@H](C)[C@@H](CO)OC 238852415 351825136 /nfs/dbraw/zinc/82/51/36/351825136.db2.gz FWBDMHGUNVQYON-RNFRBKRXSA-N 0 0 132.203 1.040 50 0 ADAARN O[C@@H]1[C@H]2CCO[C@H]2C12CCCC2 238853356 351825140 /nfs/dbraw/zinc/82/51/40/351825140.db2.gz JGZUJPCFJQYINE-IWSPIJDZSA-N 0 0 168.236 1.326 50 0 ADAARN OCc1cnc(C(F)(F)F)o1 238855253 351825646 /nfs/dbraw/zinc/82/56/46/351825646.db2.gz QZRLHBNUDXHETP-UHFFFAOYSA-N 0 0 167.086 1.186 50 0 in-vitro ADAARN O=Cc1c[nH]c(C(F)(F)F)c1 238856888 351826534 /nfs/dbraw/zinc/82/65/34/351826534.db2.gz XNOHUEUZMHMZKO-UHFFFAOYSA-N 0 0 163.098 1.846 50 0 in-vitro ADAARN C[C@H]1[C@H](C)CCC[C@H]1NC(N)=O 238856688 351826603 /nfs/dbraw/zinc/82/66/03/351826603.db2.gz WVDAOVXMPOTUJD-GJMOJQLCSA-N 0 0 170.256 1.479 50 0 ADAARN C[C@@H]1CCCC[N@H+]1[C@H](C)CC(=O)[O-] 242548288 351828126 /nfs/dbraw/zinc/82/81/26/351828126.db2.gz LICCVDJZFCJLHJ-RKDXNWHRSA-N 0 0 185.267 1.724 50 0 ADAARN C[C@@H]1CCCC[N@H+]1[C@H](C)C(=O)[O-] 242722748 351828936 /nfs/dbraw/zinc/82/89/36/351828936.db2.gz XTWLLIPDGZRPDD-HTQZYQBOSA-N 0 0 171.240 1.334 50 0 in-vitro ADAARN c1cc([C@H]2CCCO2)n[nH]1 242723166 351829344 /nfs/dbraw/zinc/82/93/44/351829344.db2.gz YFEXGHZLWGJCQF-SSDOTTSWSA-N 0 0 138.170 1.261 50 0 ADAARN O[C@H]1C=C[C@@H]2C[C@@H]2[C@H]2C[C@@H]12 247750078 351829936 /nfs/dbraw/zinc/82/99/36/351829936.db2.gz TVFFAGPEAJNUND-WUNNTHRKSA-N 0 0 136.194 1.189 50 0 ADAARN O[C@H]1CC[C@@H]2CC[C@@H](O)C[C@@H]2C1 247787993 351829939 /nfs/dbraw/zinc/82/99/39/351829939.db2.gz ALMLVUGGLRJZPE-FIRGSJFUSA-N 0 0 170.252 1.308 50 0 in-vitro ADAARN O[C@H]1C[C@@H]2C[C@@H]2C[C@H]2C[C@@H]12 247721528 351829963 /nfs/dbraw/zinc/82/99/63/351829963.db2.gz AWJFVRNBKGISEO-NXRLNHOXSA-N 0 0 138.210 1.413 50 0 ADAARN CO[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@H]21 247964832 351830402 /nfs/dbraw/zinc/83/04/02/351830402.db2.gz RZERIWZAQKEWNM-ORWYPTJLSA-N 0 0 164.248 1.923 50 0 ADAARN CO[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12 247964838 351830452 /nfs/dbraw/zinc/83/04/52/351830452.db2.gz RZERIWZAQKEWNM-SKMMDHMHSA-N 0 0 164.248 1.923 50 0 ADAARN O=C1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 248004597 351830516 /nfs/dbraw/zinc/83/05/16/351830516.db2.gz SKHIOVIFOWQDMT-IBCQBUCCSA-N 0 0 146.189 1.564 50 0 ADAARN O[C@@H]1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 248071355 351830657 /nfs/dbraw/zinc/83/06/57/351830657.db2.gz YCNFZNZETPWUPW-JDDHQFAOSA-N 0 0 148.205 1.355 50 0 ADAARN C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 248376632 351830947 /nfs/dbraw/zinc/83/09/47/351830947.db2.gz DCTAOWVAPKXFEG-KUNJHIDRSA-N 0 0 174.243 1.912 50 0 ADAARN Nc1nc(Cl)c2ccc(=O)cc-2[nH]1 250036931 351831463 /nfs/dbraw/zinc/83/14/63/351831463.db2.gz VCFCLSNRSYWMKN-UHFFFAOYSA-N 0 0 195.609 1.571 50 0 ADAARN C[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21 253054652 351844451 /nfs/dbraw/zinc/84/44/51/351844451.db2.gz YEZCKLBQWBGJHB-NGJRWZKOSA-N 0 0 126.199 1.413 50 0 ADAARN C[C@H](O)[C@@H]1[C@H]2CCC[C@H]21 253054653 351844458 /nfs/dbraw/zinc/84/44/58/351844458.db2.gz YEZCKLBQWBGJHB-RULNZFCNSA-N 0 0 126.199 1.413 50 0 ADAARN OC1CC(C(F)(F)F)C1 253496216 351845995 /nfs/dbraw/zinc/84/59/95/351845995.db2.gz XGAGIAQWWXHRJN-UHFFFAOYSA-N 0 0 140.104 1.320 50 0 in-vitro ADAARN COC(=O)N1[C@H]2[C@@H](C)C=C[C@@H](C)[C@H]21 254507370 351847088 /nfs/dbraw/zinc/84/70/88/351847088.db2.gz NFPXPVFVDZYKEQ-GSYHAUMWSA-N 0 0 181.235 1.648 50 0 ADAARN C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@@H](C1)[C@]23O 256458627 351848579 /nfs/dbraw/zinc/84/85/79/351848579.db2.gz SOIISBQQYAGDKM-NKDUMWKVSA-N 0 0 194.230 1.019 50 0 biogenic ADAARN CC(C)c1cnn(C)c1C=O 257839984 351852941 /nfs/dbraw/zinc/85/29/41/351852941.db2.gz NIPYLEUOTYBHJN-UHFFFAOYSA-N 0 0 152.197 1.356 50 0 ADAARN COC(=O)[C@H]1CCCc2c[nH]nc21 257910165 351854733 /nfs/dbraw/zinc/85/47/33/351854733.db2.gz ARGCTXHUFFXPDE-ZETCQYMHSA-N 0 0 180.207 1.003 50 0 ADAARN COC(=O)[C@@H]1CCCc2c[nH]nc21 257910157 351854857 /nfs/dbraw/zinc/85/48/57/351854857.db2.gz ARGCTXHUFFXPDE-SSDOTTSWSA-N 0 0 180.207 1.003 50 0 ADAARN OCc1cnc(C2CC2)o1 257932439 351855480 /nfs/dbraw/zinc/85/54/80/351855480.db2.gz FANJGSPWMTWYNY-UHFFFAOYSA-N 0 0 139.154 1.044 50 0 in-vitro ADAARN OCc1cc2ccc(O)cc2[nH]1 257967365 351855929 /nfs/dbraw/zinc/85/59/29/351855929.db2.gz IKABJVAXPXIDGN-UHFFFAOYSA-N 0 0 163.176 1.366 50 0 ADAARN COc1cc(Cl)cc(CCO)c1 258045112 351858114 /nfs/dbraw/zinc/85/81/14/351858114.db2.gz KBCIJRREKSYIMM-UHFFFAOYSA-N 0 0 186.638 1.883 50 0 ADAARN CO[C@H](CO)C1CCCC1 258460256 351862599 /nfs/dbraw/zinc/86/25/99/351862599.db2.gz GXZCXEDTELVBAG-MRVPVSSYSA-N 0 0 144.214 1.184 50 0 ADAARN CO[C@@H](CO)C1CCCCC1 258512649 351863238 /nfs/dbraw/zinc/86/32/38/351863238.db2.gz LNALEAXSEZHKAD-VIFPVBQESA-N 0 0 158.241 1.574 50 0 ADAARN C[C@H](O)C1CC(F)(F)C1 258522908 351863854 /nfs/dbraw/zinc/86/38/54/351863854.db2.gz MOJVSYLIEDZMHB-BYPYZUCNSA-N 0 0 136.141 1.413 50 0 in-vitro ADAARN C[C@@H](O)C1CC(F)(F)C1 258522910 351863902 /nfs/dbraw/zinc/86/39/02/351863902.db2.gz MOJVSYLIEDZMHB-SCSAIBSYSA-N 0 0 136.141 1.413 50 0 in-vitro ADAARN CO[C@H](CO)c1ccc(F)cc1 258656884 351865628 /nfs/dbraw/zinc/86/56/28/351865628.db2.gz ZYRUZABXGYQLBP-SECBINFHSA-N 0 0 170.183 1.506 50 0 ADAARN CO[C@@H](CO)c1ccc(F)cc1 258656907 351865856 /nfs/dbraw/zinc/86/58/56/351865856.db2.gz ZYRUZABXGYQLBP-VIFPVBQESA-N 0 0 170.183 1.506 50 0 ADAARN O=c1cc(Cc2cccs2)[nH][nH]1 258839858 351867404 /nfs/dbraw/zinc/86/74/04/351867404.db2.gz WTNCSYYFVKOBDK-UHFFFAOYSA-N 0 0 180.232 1.768 50 0 ADAARN O=C([O-])C1CC([NH2+]C2CCCCC2)C1 259168296 351870524 /nfs/dbraw/zinc/87/05/24/351870524.db2.gz GNLNGRSABRJLQZ-UHFFFAOYSA-N 0 0 197.278 1.772 50 0 ADAARN Cc1sc(N)nc1[C@@H]1CCOC1 259623064 351876660 /nfs/dbraw/zinc/87/66/60/351876660.db2.gz FKPVWBVAIIXHBY-ZCFIWIBFSA-N 0 0 184.264 1.538 50 0 ADAARN [NH3+][C@H](c1ccncc1)C1(CO)CCC1 259585528 351876667 /nfs/dbraw/zinc/87/66/67/351876667.db2.gz WHUXJAGHBHOAPU-SNVBAGLBSA-N 0 0 192.262 1.244 50 0 ADAARN Cc1sc(N)nc1[C@H]1CCOC1 259623061 351876745 /nfs/dbraw/zinc/87/67/45/351876745.db2.gz FKPVWBVAIIXHBY-LURJTMIESA-N 0 0 184.264 1.538 50 0 ADAARN [NH3+][C@@H](c1ccncc1)C1(CO)CCC1 259585526 351876895 /nfs/dbraw/zinc/87/68/95/351876895.db2.gz WHUXJAGHBHOAPU-JTQLQIEISA-N 0 0 192.262 1.244 50 0 ADAARN O=Cc1cnc(C2CCOCC2)o1 259598885 351877013 /nfs/dbraw/zinc/87/70/13/351877013.db2.gz CZFRADFGWXLNLF-UHFFFAOYSA-N 0 0 181.191 1.381 50 0 ADAARN Nc1ncc([C@@H]2CCCCO2)s1 259680715 351877987 /nfs/dbraw/zinc/87/79/87/351877987.db2.gz JDMNCRZZDDUUSY-LURJTMIESA-N 0 0 184.264 1.967 50 0 ADAARN Nc1ncc([C@H]2CCCCO2)s1 259680728 351878113 /nfs/dbraw/zinc/87/81/13/351878113.db2.gz JDMNCRZZDDUUSY-ZCFIWIBFSA-N 0 0 184.264 1.967 50 0 ADAARN COC(=O)c1cc(C2CCCC2)[nH]n1 259839403 351880240 /nfs/dbraw/zinc/88/02/40/351880240.db2.gz PLAIUWNUQMXZMC-UHFFFAOYSA-N 0 0 194.234 1.854 50 0 ADAARN CCOC(=O)[C@@H]1NCCc2occc21 259861267 351881298 /nfs/dbraw/zinc/88/12/98/351881298.db2.gz SGGMHYHMJWTUHJ-SECBINFHSA-N 0 0 195.218 1.030 50 0 ADAARN COC(=O)c1cnc(C(F)F)cn1 261002239 351887736 /nfs/dbraw/zinc/88/77/36/351887736.db2.gz SYGUENFPBZOVOQ-UHFFFAOYSA-N 0 0 188.133 1.201 50 0 ADAARN CCOC(=O)c1oc(N)nc1C1CC1 260920886 351887741 /nfs/dbraw/zinc/88/77/41/351887741.db2.gz VFPOHNANYSGORS-UHFFFAOYSA-N 0 0 196.206 1.311 50 0 ADAARN CCOC(=O)c1ccc(C=O)c(F)c1 261036814 351888310 /nfs/dbraw/zinc/88/83/10/351888310.db2.gz CAIWTFXQTNXSOY-UHFFFAOYSA-N 0 0 196.177 1.815 50 0 ADAARN COC(=O)[C@@H](OC)C1CCCC1 261110306 351889187 /nfs/dbraw/zinc/88/91/87/351889187.db2.gz DFMKBOQRQGFCBQ-QMMMGPOBSA-N 0 0 172.224 1.365 50 0 ADAARN COC(=O)[C@H](OC)C1CCCC1 261110305 351889223 /nfs/dbraw/zinc/88/92/23/351889223.db2.gz DFMKBOQRQGFCBQ-MRVPVSSYSA-N 0 0 172.224 1.365 50 0 ADAARN CCOC(=O)C[C@H]1CC[C@H](O)CC1 261177944 351890158 /nfs/dbraw/zinc/89/01/58/351890158.db2.gz BPAISSGMOOLICG-KYZUINATSA-N 0 0 186.251 1.491 50 0 ADAARN CCOC1(C(=O)OC)CCC1 261335516 351891543 /nfs/dbraw/zinc/89/15/43/351891543.db2.gz ZZRBXQCIHJNXKF-UHFFFAOYSA-N 0 0 158.197 1.119 50 0 ADAARN C[C@]1(CF)CC(F)(F)CN1 261508049 351891959 /nfs/dbraw/zinc/89/19/59/351891959.db2.gz PGBJUIRTRUHETO-RXMQYKEDSA-N 0 0 153.147 1.343 50 0 ADAARN Cc1cc(Cl)nc2c1nnn2C 261507747 351892016 /nfs/dbraw/zinc/89/20/16/351892016.db2.gz LXRISZILPVLLDJ-UHFFFAOYSA-N 0 0 182.614 1.325 50 0 ADAARN C[C@@]1(CF)CC(F)(F)CN1 261508050 351892091 /nfs/dbraw/zinc/89/20/91/351892091.db2.gz PGBJUIRTRUHETO-YFKPBYRVSA-N 0 0 153.147 1.343 50 0 ADAARN O=Cc1nccc(OC(F)F)c1F 263624261 351892335 /nfs/dbraw/zinc/89/23/35/351892335.db2.gz OUJHNRIIDCTLRJ-UHFFFAOYSA-N 0 0 191.108 1.635 50 0 ADAARN O=Cc1cc(F)nc(OC(F)F)c1 263624288 351892339 /nfs/dbraw/zinc/89/23/39/351892339.db2.gz OZRQWALLMHQXTK-UHFFFAOYSA-N 0 0 191.108 1.635 50 0 ADAARN O=Cc1ncc(OC(F)F)cc1F 263624011 351892345 /nfs/dbraw/zinc/89/23/45/351892345.db2.gz MPAOCIWNXGXYTE-UHFFFAOYSA-N 0 0 191.108 1.635 50 0 ADAARN CC(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C)[NH2+]1 299805537 351892701 /nfs/dbraw/zinc/89/27/01/351892701.db2.gz SPNZXSUREKFZGT-VGMNWLOBSA-N 0 0 185.267 1.484 50 0 ADAARN C[C@@H]1C[NH2+]CC[C@H]1CCC(=O)[O-] 299805632 351892704 /nfs/dbraw/zinc/89/27/04/351892704.db2.gz YMVSWRONJXOQPB-HTQZYQBOSA-N 0 0 171.240 1.097 50 0 ADAARN C[C@H]1C[NH2+]CC[C@H]1CCC(=O)[O-] 299805633 351892711 /nfs/dbraw/zinc/89/27/11/351892711.db2.gz YMVSWRONJXOQPB-JGVFFNPUSA-N 0 0 171.240 1.097 50 0 ADAARN CC(C)[C@@H]1CC[C@H](C(=O)[O-])[C@H](C)[NH2+]1 299805535 351892729 /nfs/dbraw/zinc/89/27/29/351892729.db2.gz SPNZXSUREKFZGT-CIUDSAMLSA-N 0 0 185.267 1.484 50 0 ADAARN Cc1cc([C@@H](O)C2CC2)nn1C 299805546 351892731 /nfs/dbraw/zinc/89/27/31/351892731.db2.gz UCORZGCQBJDLBZ-VIFPVBQESA-N 0 0 166.224 1.172 50 0 ADAARN C[C@@H]1C[NH2+]CC[C@@H]1CCC(=O)[O-] 299805634 351892753 /nfs/dbraw/zinc/89/27/53/351892753.db2.gz YMVSWRONJXOQPB-SFYZADRCSA-N 0 0 171.240 1.097 50 0 ADAARN FC1(F)CNCC[C@@H]1N1CCCC1 306876995 351971097 /nfs/dbraw/zinc/97/10/97/351971097.db2.gz DFUZOBULEGIJLU-QMMMGPOBSA-N 0 0 190.237 1.079 50 0 ADAARN FC1(F)CNCC[C@H]1N1CCCC1 306876994 351971159 /nfs/dbraw/zinc/97/11/59/351971159.db2.gz DFUZOBULEGIJLU-MRVPVSSYSA-N 0 0 190.237 1.079 50 0 ADAARN CC(C)Cn1cnc(Cl)n1 307003290 351980321 /nfs/dbraw/zinc/98/03/21/351980321.db2.gz CPYFNZHQOZGRHI-UHFFFAOYSA-N 0 0 159.620 1.588 50 0 ADAARN O=C([O-])[C@@H]1CCC[C@@H]2CCC[N@H+]12 307200318 351993762 /nfs/dbraw/zinc/99/37/62/351993762.db2.gz BRUFDUWNUGXYNA-SFYZADRCSA-N 0 0 169.224 1.088 50 0 ADAARN O=C([O-])[C@@H]1CCC[C@H]2CCC[N@@H+]21 307200319 351993908 /nfs/dbraw/zinc/99/39/08/351993908.db2.gz BRUFDUWNUGXYNA-YUMQZZPRSA-N 0 0 169.224 1.088 50 0 ADAARN O=C([O-])[C@H]1CCC[C@@H]2CCC[N@@H+]21 307200315 351993941 /nfs/dbraw/zinc/99/39/41/351993941.db2.gz BRUFDUWNUGXYNA-HTQZYQBOSA-N 0 0 169.224 1.088 50 0 ADAARN O=C([O-])[C@H]1CCC[C@H]2CCC[N@@H+]21 307200317 351993957 /nfs/dbraw/zinc/99/39/57/351993957.db2.gz BRUFDUWNUGXYNA-JGVFFNPUSA-N 0 0 169.224 1.088 50 0 ADAARN C[C@@H]1CCc2n[nH]c(CO)c2C1 307431036 352012952 /nfs/dbraw/zinc/01/29/52/352012952.db2.gz WYENQVIMGHPOFA-ZCFIWIBFSA-N 0 0 166.224 1.027 50 0 ADAARN COCC1CC=CC1 307597330 352024258 /nfs/dbraw/zinc/02/42/58/352024258.db2.gz NKXUKUPJOIOBRW-UHFFFAOYSA-N 0 0 112.172 1.599 50 0 in-vitro ADAARN CC[C@H]1CC[C@H](C)NC1=O 307601219 352025123 /nfs/dbraw/zinc/02/51/23/352025123.db2.gz RXTOBTRQQPIIFE-BQBZGAKWSA-N 0 0 141.214 1.311 50 0 ADAARN C[C@@H]1CC[C@H](c2nn(C)cc2CO)O1 334163811 352057875 /nfs/dbraw/zinc/05/78/75/352057875.db2.gz IKPYXAOZQZSOAU-VXNVDRBHSA-N 0 0 196.250 1.152 50 0 ADAARN O[C@H]1C[C@H](Oc2ccccc2)C1 390822188 352153697 /nfs/dbraw/zinc/15/36/97/352153697.db2.gz OYYBVSIQKPPMFB-CZMCAQCFSA-N 0 0 164.204 1.589 50 0 ADAARN CCn1cc(Cl)c(C(=O)OC)n1 408716226 352158584 /nfs/dbraw/zinc/15/85/84/352158584.db2.gz KDWFBBWZVYBHCF-UHFFFAOYSA-N 0 0 188.614 1.343 50 0 ADAARN CC(C)(CO)C(F)F 409434569 352162005 /nfs/dbraw/zinc/16/20/05/352162005.db2.gz XZAFPDPMGJXCKK-UHFFFAOYSA-N 0 0 124.130 1.270 50 0 ADAARN C[C@H](O)c1cnc(Cl)nc1 498050816 352162553 /nfs/dbraw/zinc/16/25/53/352162553.db2.gz FOCGRSGPIGTELP-BYPYZUCNSA-N 0 0 158.588 1.183 50 0 in-vitro ADAARN O=c1cc2[nH]cnc(Cl)c-2[nH]1 498050805 352162636 /nfs/dbraw/zinc/16/26/36/352162636.db2.gz DDZKDZKZCGDKFI-UHFFFAOYSA-N 0 0 169.571 1.317 50 0 ADAARN C[C@@H](O)c1cnc(Cl)nc1 498050817 352162673 /nfs/dbraw/zinc/16/26/73/352162673.db2.gz FOCGRSGPIGTELP-SCSAIBSYSA-N 0 0 158.588 1.183 50 0 in-vitro ADAARN CC(C)(C)[S@@](=O)Nc1ccccn1 498049486 352162677 /nfs/dbraw/zinc/16/26/77/352162677.db2.gz WECKNIUBIRJDCX-CYBMUJFWSA-N 0 0 198.291 1.956 50 0 ADAARN Cn1cc2c(Cl)nccc2n1 498050907 352162680 /nfs/dbraw/zinc/16/26/80/352162680.db2.gz MNUIIOWSEYNHSB-UHFFFAOYSA-N 0 0 167.599 1.622 50 0 in-vitro ADAARN O=C([O-])c1ccc(F)c2c1C[NH2+]CC2 521398565 352163064 /nfs/dbraw/zinc/16/30/64/352163064.db2.gz PHPUKMOMHABFFK-UHFFFAOYSA-N 0 0 195.193 1.170 50 0 ADAARN COC(=O)c1noc2c(F)cccc12 536948624 352188953 /nfs/dbraw/zinc/18/89/53/352188953.db2.gz ADHFMDRKPXGAJV-UHFFFAOYSA-N 0 0 195.149 1.754 50 0 in-vitro ADAARN FC(F)(Br)c1cc[nH]n1 536948638 352188965 /nfs/dbraw/zinc/18/89/65/352188965.db2.gz FFTUQWMJMICUBW-UHFFFAOYSA-N 0 0 196.982 1.854 50 0 ADAARN CN(C)c1ccc([S@@](C)(=N)=O)cc1 536948621 352188968 /nfs/dbraw/zinc/18/89/68/352188968.db2.gz QNLKOBPMWNOTLE-ZDUSSCGKSA-N 0 0 198.291 1.788 50 0 in-vitro ADAARN C1C[C@H]2O[C@H]2CC[C@@H]2C[C@H]12 536949677 352189709 /nfs/dbraw/zinc/18/97/09/352189709.db2.gz JXZWFEFBDGBUGO-OJOKCITNSA-N 0 0 138.210 1.964 50 0 ADAARN C[C@H]1C[C@@H](C)C[C@@H](F)C1=O 536952415 352190627 /nfs/dbraw/zinc/19/06/27/352190627.db2.gz CCGMKEVAJMELJF-DSYKOEDSSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@H]1C[C@H](F)C(=O)[C@H](C)C1 536952436 352190633 /nfs/dbraw/zinc/19/06/33/352190633.db2.gz CCGMKEVAJMELJF-QYNIQEEDSA-N 0 0 144.189 1.960 50 0 ADAARN CS(C)(=O)=Nc1ccc(F)nc1 536951001 352190674 /nfs/dbraw/zinc/19/06/74/352190674.db2.gz NMXQCWMVAIAMIR-UHFFFAOYSA-N 0 0 188.227 1.580 50 0 ADAARN C[C@H]1C[C@@H](C)C[C@H](F)C1=O 536952437 352190821 /nfs/dbraw/zinc/19/08/21/352190821.db2.gz CCGMKEVAJMELJF-VQVTYTSYSA-N 0 0 144.189 1.960 50 0 ADAARN CSC1CC(=O)C1 536953020 352191321 /nfs/dbraw/zinc/19/13/21/352191321.db2.gz GOFXGJOFKPLZAF-UHFFFAOYSA-N 0 0 116.185 1.081 50 0 in-vitro ADAARN Cc1cnn(C(C)C)c(=O)c1 536952726 352191487 /nfs/dbraw/zinc/19/14/87/352191487.db2.gz DNRNTCHZLJEUMU-UHFFFAOYSA-N 0 0 152.197 1.133 50 0 ADAARN C[C@H]1CC[C@@H](C)C(=O)[C@H]1F 536954832 352192662 /nfs/dbraw/zinc/19/26/62/352192662.db2.gz MIZUIBGPNDRZIO-XVMARJQXSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@@H]1CC[C@@H](C)[C@@H](F)C1=O 536954541 352192716 /nfs/dbraw/zinc/19/27/16/352192716.db2.gz MIZUIBGPNDRZIO-FSDSQADBSA-N 0 0 144.189 1.960 50 0 ADAARN C[C@H]1CC[C@@H](C)C(=O)[C@@H]1F 536954830 352192719 /nfs/dbraw/zinc/19/27/19/352192719.db2.gz MIZUIBGPNDRZIO-RRKCRQDMSA-N 0 0 144.189 1.960 50 0 ADAARN O=C1CCC(F)(F)C[C@@H]1F 536955214 352192773 /nfs/dbraw/zinc/19/27/73/352192773.db2.gz OJBFFBILNCCTEQ-BYPYZUCNSA-N 0 0 152.115 1.713 50 0 ADAARN Cc1cnn(C(C)(C)C)c(=O)c1 536955473 352193281 /nfs/dbraw/zinc/19/32/81/352193281.db2.gz WPDMUPNEAUSGIO-UHFFFAOYSA-N 0 0 166.224 1.307 50 0 ADAARN C[S@](=O)(=NC#N)C1CCCCC1 536957754 352193700 /nfs/dbraw/zinc/19/37/00/352193700.db2.gz PMNOLNOAOUCWMO-GFCCVEGCSA-N 0 0 186.280 1.898 50 0 in-vitro ADAARN C[S@@](=O)(=NC#N)C1CCCCC1 536957766 352193670 /nfs/dbraw/zinc/19/36/70/352193670.db2.gz PMNOLNOAOUCWMO-LBPRGKRZSA-N 0 0 186.280 1.898 50 0 in-vitro ADAARN C[C@]1(CO)CNc2ccccc2O1 536958262 352194319 /nfs/dbraw/zinc/19/43/19/352194319.db2.gz XWWGNSDZLQIBQZ-SNVBAGLBSA-N 0 0 179.219 1.242 50 0 in-vitro ADAARN OC[C@H]1CC2(CCCC2)CO1 536959089 352194927 /nfs/dbraw/zinc/19/49/27/352194927.db2.gz XDXPWCOLRNYNOS-MRVPVSSYSA-N 0 0 156.225 1.328 50 0 ADAARN CC1=NC=S=C1C 575096261 352195509 /nfs/dbraw/zinc/19/55/09/352195509.db2.gz PDIMGWGYJLGZPT-UHFFFAOYSA-N 0 0 113.185 1.491 50 0 ADAARN FC(F)(F)c1ccccn1 575112166 352195597 /nfs/dbraw/zinc/19/55/97/352195597.db2.gz KEKXYEFWLOAZCT-UHFFFAOYSA-N 0 0 147.099 1.705 50 0 in-vitro ADAARN Cc1noc(-c2cncnc2Cl)n1 575415166 352198314 /nfs/dbraw/zinc/19/83/14/352198314.db2.gz PTBIQGQCEUPLRR-UHFFFAOYSA-N 0 0 196.597 1.488 50 0 ADAARN O=C(c1ccccc1)c1cocn1 575433822 352201511 /nfs/dbraw/zinc/20/15/11/352201511.db2.gz LVSZVEDQGDOCBQ-UHFFFAOYSA-N 0 0 173.171 1.906 50 0 ADAARN CC1(C)CCC(C(O)O)CC1 575440649 352204925 /nfs/dbraw/zinc/20/49/25/352204925.db2.gz BKYARZUZUNFSHI-UHFFFAOYSA-N 0 0 158.241 1.514 50 0 ADAARN CCOC(=O)/C=C/c1ncccc1F 575442704 352205781 /nfs/dbraw/zinc/20/57/81/352205781.db2.gz KEUSREIRCXGIRL-AATRIKPKSA-N 0 0 195.193 1.797 50 0 ADAARN CCN(CC)C(=O)[C@H]1CC[C@H](O)CC1 575442773 352205901 /nfs/dbraw/zinc/20/59/01/352205901.db2.gz ZLWGAEHPNXCESM-MGCOHNPYSA-N 0 0 199.294 1.406 50 0 ADAARN Clc1cn2ncnc2c(Cl)n1 575442237 352206077 /nfs/dbraw/zinc/20/60/77/352206077.db2.gz OCSYMVSTAPNMIF-UHFFFAOYSA-N 0 0 189.005 1.431 50 0 ADAARN CC(=O)c1c(C2CC2)cnn1C 575462073 352250210 /nfs/dbraw/zinc/25/02/10/352250210.db2.gz XXQKCENMKMYVBZ-UHFFFAOYSA-N 0 0 164.208 1.500 50 0 ADAARN CC1(C)C[C@H]1[C@H](N)C(F)(F)F 575476475 352293666 /nfs/dbraw/zinc/29/36/66/352293666.db2.gz RXWQHDXXCVZOTO-WHFBIAKZSA-N 0 0 167.174 1.922 50 0 ADAARN CC1(C)C[C@@H]1[C@H](N)C(F)(F)F 575476474 352293716 /nfs/dbraw/zinc/29/37/16/352293716.db2.gz RXWQHDXXCVZOTO-UHNVWZDZSA-N 0 0 167.174 1.922 50 0 ADAARN CC1(C)C[C@H]1[C@@H](N)C(F)(F)F 575476472 352293902 /nfs/dbraw/zinc/29/39/02/352293902.db2.gz RXWQHDXXCVZOTO-CRCLSJGQSA-N 0 0 167.174 1.922 50 0 ADAARN CC1(C)C[C@@H]1[C@@H](N)C(F)(F)F 575476473 352294143 /nfs/dbraw/zinc/29/41/43/352294143.db2.gz RXWQHDXXCVZOTO-RFZPGFLSSA-N 0 0 167.174 1.922 50 0 ADAARN COC(=O)C1=C(O)CCC2(CC2)C1 575511129 352463597 /nfs/dbraw/zinc/46/35/97/352463597.db2.gz BFCRZRFICHHRGV-SSDOTTSWSA-N 0 0 182.219 1.309 50 0 ADAARN COC(=O)C1=C(O)CCC2(CC2)C1 575511130 352464596 /nfs/dbraw/zinc/46/45/96/352464596.db2.gz BFCRZRFICHHRGV-ZETCQYMHSA-N 0 0 182.219 1.309 50 0 ADAARN Cc1c(N)cnn1CC(F)F 575512440 352472584 /nfs/dbraw/zinc/47/25/84/352472584.db2.gz NXYUNDYUMQKKNU-UHFFFAOYSA-N 0 0 161.155 1.039 50 0 ADAARN Cn1cncc1-c1ccncc1 575604395 352866892 /nfs/dbraw/zinc/86/68/92/352866892.db2.gz ZWLBMRNNVPKPCN-UHFFFAOYSA-N 0 0 159.192 1.482 50 0 ADAARN COC(=O)c1ccc(F)c(OC)c1N 575639621 352869800 /nfs/dbraw/zinc/86/98/00/352869800.db2.gz CXOYDTVFPXNLDB-UHFFFAOYSA-N 0 0 199.181 1.203 50 0 ADAARN CCOc1c(C=O)cccc1OC 1698495 371615465 /nfs/dbraw/zinc/61/54/65/371615465.db2.gz DMPUNCUVRGJYGL-UHFFFAOYSA-N 0 0 180.203 1.906 50 0 biogenic,in-vitro ADAARN CCOc1ccccc1CCO 1696966 371615532 /nfs/dbraw/zinc/61/55/32/371615532.db2.gz UYWQRBZEOLFRRI-UHFFFAOYSA-N 0 0 166.220 1.620 50 0 ADAARN CCCCOC[C@H]1CCCO1 3070160 371616819 /nfs/dbraw/zinc/61/68/19/371616819.db2.gz PGZISVXTYZWYPK-SECBINFHSA-N 0 0 158.241 1.982 50 0 ADAARN CC(C)c1ccc([C@@H]([NH3+])C(=O)[O-])cc1 3050413 371616942 /nfs/dbraw/zinc/61/69/42/371616942.db2.gz UTHDNBNSZXJSDC-SNVBAGLBSA-N 0 0 193.246 1.894 50 0 in-vitro ADAARN CCCCOC[C@@H]1CCCO1 3070161 371617183 /nfs/dbraw/zinc/61/71/83/371617183.db2.gz PGZISVXTYZWYPK-VIFPVBQESA-N 0 0 158.241 1.982 50 0 ADAARN O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@@H]12 3070049 371617221 /nfs/dbraw/zinc/61/72/21/371617221.db2.gz LDUKQFUHJZHLRC-VVULQXIFSA-N 0 0 150.221 1.579 50 0 in-vitro ADAARN CCOc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 3050415 371617243 /nfs/dbraw/zinc/61/72/43/371617243.db2.gz YUWLNORTZKHHKI-SECBINFHSA-N 0 0 195.218 1.170 50 0 in-vitro ADAARN CC(C)COCCCO 5759367 371618735 /nfs/dbraw/zinc/61/87/35/371618735.db2.gz BUIXEGYUDCDLCD-UHFFFAOYSA-N 0 0 132.203 1.041 50 0 in-vitro ADAARN CC(C)C[C@@H](C[NH3+])CC(=O)[O-] 5760031 371619234 /nfs/dbraw/zinc/61/92/34/371619234.db2.gz AYXYPKUFHZROOJ-SSDOTTSWSA-N 0 0 159.229 1.082 50 0 biogenic,in-man ADAARN OCCOc1cccc(Cl)c1 5785094 371619753 /nfs/dbraw/zinc/61/97/53/371619753.db2.gz GARMQVNIPCKVOJ-UHFFFAOYSA-N 0 0 172.611 1.711 50 0 in-vitro ADAARN CC(C)(O)c1cccc(O)c1 5962411 371620800 /nfs/dbraw/zinc/62/08/00/371620800.db2.gz KNCICOZTHWGRMY-UHFFFAOYSA-N 0 0 152.193 1.620 50 0 ADAARN CCCCNC(=O)Nc1cnccn1 5951504 371620902 /nfs/dbraw/zinc/62/09/02/371620902.db2.gz CRNRLYCJVLKNIU-UHFFFAOYSA-N 0 0 194.238 1.398 50 0 ADAARN c1ccc(-c2nnn3ccccc23)nc1 16125091 371622214 /nfs/dbraw/zinc/62/22/14/371622214.db2.gz UOTWLIQIOIIOSS-UHFFFAOYSA-N 0 0 196.213 1.791 50 0 in-vitro ADAARN O=Cc1cccc(-c2c[nH]cn2)c1 16124490 371622286 /nfs/dbraw/zinc/62/22/86/371622286.db2.gz NQJNBQWWBXJVPN-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN O=c1[nH]cnc2cccc(F)c12 16159494 371622323 /nfs/dbraw/zinc/62/23/23/371622323.db2.gz UXEZULVIMJVIFB-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN Cc1ccnc(C)c1N 16124884 371622367 /nfs/dbraw/zinc/62/23/67/371622367.db2.gz FSYHJEBPLDNXAM-UHFFFAOYSA-N 0 0 122.171 1.281 50 0 in-vitro ADAARN O=Cc1ccc(-c2c[nH]cn2)cc1 16124487 371622392 /nfs/dbraw/zinc/62/23/92/371622392.db2.gz PXECRQWEELXIAG-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN O=Cc1cccnc1C(F)(F)F 16158965 371622409 /nfs/dbraw/zinc/62/24/09/371622409.db2.gz COMFXXABDQGVSV-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 in-vitro ADAARN O=Cc1cnccc1C(F)(F)F 16159600 371622420 /nfs/dbraw/zinc/62/24/20/371622420.db2.gz LNHXJOJOYYLHIW-UHFFFAOYSA-N 0 0 175.109 1.913 50 0 in-vitro ADAARN CC(=O)C1Cc2ccccc2C1 16124989 371622424 /nfs/dbraw/zinc/62/24/24/371622424.db2.gz TYYCRMLBQARGGU-UHFFFAOYSA-N 0 0 160.216 1.990 50 0 ADAARN O=Cc1ccc(-c2cn[nH]c2)cc1 16124481 371622427 /nfs/dbraw/zinc/62/24/27/371622427.db2.gz ULWUAGMJLPHDGD-UHFFFAOYSA-N 0 0 172.187 1.889 50 0 ADAARN S=c1nc(-c2ccccc2)nc[nH]1 16124896 371622520 /nfs/dbraw/zinc/62/25/20/371622520.db2.gz HZDDITRJLSQBSK-UHFFFAOYSA-N 0 0 189.243 1.827 50 0 in-vitro ADAARN C[C@@H](CO)COCc1ccccc1 16124973 371622558 /nfs/dbraw/zinc/62/25/58/371622558.db2.gz NGRZOWQXYGMVQS-JTQLQIEISA-N 0 0 180.247 1.832 50 0 in-vitro ADAARN O=Cc1cnc2n1CCCCC2 16124513 371622561 /nfs/dbraw/zinc/62/25/61/371622561.db2.gz OSYKOLZHMZYEHJ-UHFFFAOYSA-N 0 0 164.208 1.422 50 0 ADAARN CN1CCN(C)C1c1cccs1 19324213 371625404 /nfs/dbraw/zinc/62/54/04/371625404.db2.gz HIHONCXGFIYIJX-UHFFFAOYSA-N 0 0 182.292 1.624 50 0 in-vitro ADAARN O=Cc1cn(-c2ccccc2)cn1 19436663 371626386 /nfs/dbraw/zinc/62/63/86/371626386.db2.gz RLNYMPCRDXBYPJ-UHFFFAOYSA-N 0 0 172.187 1.685 50 0 in-vitro ADAARN O=c1ccc2ccc(F)cc2[nH]1 19615816 371628171 /nfs/dbraw/zinc/62/81/71/371628171.db2.gz IPFWGOPYTUCFDC-UHFFFAOYSA-N 0 0 163.151 1.667 50 0 in-vitro ADAARN Oc1cnccc1C(F)(F)F 19616318 371629309 /nfs/dbraw/zinc/62/93/09/371629309.db2.gz WKCPGVBFXQBORW-UHFFFAOYSA-N 0 0 163.098 1.806 50 0 in-vitro ADAARN Cc1csc(N2CCC(=O)CC2)n1 19518731 371629419 /nfs/dbraw/zinc/62/94/19/371629419.db2.gz UPWQKQOOWMHNHK-UHFFFAOYSA-N 0 0 196.275 1.621 50 0 ADAARN O=c1cc(O)[nH]c2ccccc12 100009415 371659137 /nfs/dbraw/zinc/65/91/37/371659137.db2.gz HDHQZCHIXUUSMK-UHFFFAOYSA-N 0 0 161.160 1.646 50 0 biogenic,in-vitro ADAARN O=c1cccccc1Br 32224381 371630706 /nfs/dbraw/zinc/63/07/06/371630706.db2.gz OKEBJOWOKYAJRA-UHFFFAOYSA-N 0 0 185.020 1.809 50 0 ADAARN 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126.199 1.557 50 0 ADAARN COC(=O)c1cc[nH]c1Cl 32303103 371631889 /nfs/dbraw/zinc/63/18/89/371631889.db2.gz JJYROUBBPPVBNV-UHFFFAOYSA-N 0 0 159.572 1.455 50 0 in-vitro ADAARN O=Cc1cc2ncccc2o1 32302486 371631935 /nfs/dbraw/zinc/63/19/35/371631935.db2.gz NRWGQISVIQMPPG-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN O=Cc1cc2cccnc2o1 32302484 371631991 /nfs/dbraw/zinc/63/19/91/371631991.db2.gz LSMDPNNOISGCOJ-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN O=Cc1cc2cnccc2o1 32302490 371631994 /nfs/dbraw/zinc/63/19/94/371631994.db2.gz YAJAVMZSXDDNSR-UHFFFAOYSA-N 0 0 147.133 1.640 50 0 in-vitro ADAARN OCCCCc1ccc2c(c1)OCO2 36156915 371633068 /nfs/dbraw/zinc/63/30/68/371633068.db2.gz KFJKMUYYBNBSMT-UHFFFAOYSA-N 0 0 194.230 1.730 50 0 ADAARN COc1ccnc([C@@H](C)O)c1 59306576 371636848 /nfs/dbraw/zinc/63/68/48/371636848.db2.gz OVCBUNMKJZUZSX-ZCFIWIBFSA-N 0 0 153.181 1.144 50 0 ADAARN CCS(=O)(=O)c1ccc(O)cc1 59463673 371637520 /nfs/dbraw/zinc/63/75/20/371637520.db2.gz 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583652217 371834858 /nfs/dbraw/zinc/83/48/58/371834858.db2.gz JQMKCZGWDNSAIA-SECBINFHSA-N 0 0 195.266 1.030 50 0 ADAARN Cc1n[nH]c(C)c1[C@@H]1COCCN1C 583652218 371834978 /nfs/dbraw/zinc/83/49/78/371834978.db2.gz JQMKCZGWDNSAIA-VIFPVBQESA-N 0 0 195.266 1.030 50 0 ADAARN NNc1cc(Cl)nc2ncccc12 616582100 371870250 /nfs/dbraw/zinc/87/02/50/371870250.db2.gz CKBSHWDTUUOFHA-UHFFFAOYSA-N 0 0 194.625 1.569 50 0 ADAARN c1ccc(CN2CCO[C@@H]3C[C@@H]32)cc1 644716324 371902448 /nfs/dbraw/zinc/90/24/48/371902448.db2.gz ZXWXTSGSEFYJIQ-NWDGAFQWSA-N 0 0 189.258 1.660 50 0 ADAARN c1ccc(CN2CCO[C@H]3C[C@H]32)cc1 644716322 371902902 /nfs/dbraw/zinc/90/29/02/371902902.db2.gz ZXWXTSGSEFYJIQ-NEPJUHHUSA-N 0 0 189.258 1.660 50 0 ADAARN OCc1c(Cl)nc2ccccn12 3885717 375287739 /nfs/dbraw/zinc/28/77/39/375287739.db2.gz BHDSODDUAWUGBC-UHFFFAOYSA-N 0 0 182.610 1.480 50 0 ADAARN CCCCCC[C@@H](O)CO 1696956 375284651 /nfs/dbraw/zinc/28/46/51/375284651.db2.gz AEIJTFQOBWATKX-MRVPVSSYSA-N 0 0 146.230 1.310 50 0 in-vitro ADAARN O=C1Cc2ccccc21 1728837 375284682 /nfs/dbraw/zinc/28/46/82/375284682.db2.gz XOGFXHMYHKGOGP-UHFFFAOYSA-N 0 0 118.135 1.425 50 0 in-vivo ADAARN Cc1cc[n+](CCCCC(=O)[O-])cc1 1792319 375285597 /nfs/dbraw/zinc/28/55/97/375285597.db2.gz VMSJTPSAYNLYMB-UHFFFAOYSA-O 0 0 194.254 1.537 50 0 ADAARN CC[C@H](C)NC(=O)c1cnsn1 1790896 375285609 /nfs/dbraw/zinc/28/56/09/375285609.db2.gz MBFOPPSBHIVDSD-YFKPBYRVSA-N 0 0 185.252 1.066 50 0 ADAARN CC[C@@H](C)NC(=O)c1cnsn1 1790894 375285709 /nfs/dbraw/zinc/28/57/09/375285709.db2.gz MBFOPPSBHIVDSD-RXMQYKEDSA-N 0 0 185.252 1.066 50 0 ADAARN C[C@H]1CC(C)(C)NC(=S)O1 1820901 375285758 /nfs/dbraw/zinc/28/57/58/375285758.db2.gz JYHGFCBHXIDYOU-YFKPBYRVSA-N 0 0 159.254 1.448 50 0 ADAARN CCCCCNC(=O)c1cnsn1 1790889 375285783 /nfs/dbraw/zinc/28/57/83/375285783.db2.gz YCBWHSFGLFMYTP-UHFFFAOYSA-N 0 0 199.279 1.458 50 0 ADAARN CN(C)c1ccccc1N 1840993 375285788 /nfs/dbraw/zinc/28/57/88/375285788.db2.gz HJXIRCMNJLIHQR-UHFFFAOYSA-N 0 0 136.198 1.335 50 0 in-vitro ADAARN CCc1ccccc1CO 2506781 375286482 /nfs/dbraw/zinc/28/64/82/375286482.db2.gz SBUIQTMDIOLKAL-UHFFFAOYSA-N 0 0 136.194 1.741 50 0 biogenic,in-vitro ADAARN CN(C)c1ncc(C=O)s1 2518231 375286538 /nfs/dbraw/zinc/28/65/38/375286538.db2.gz ZOPJEHPVWLTDJW-UHFFFAOYSA-N 0 0 156.210 1.022 50 0 in-vitro ADAARN OCc1cncc(Br)c1 2507201 375286570 /nfs/dbraw/zinc/28/65/70/375286570.db2.gz WDVDHJLKXYCOFS-UHFFFAOYSA-N 0 0 188.024 1.336 50 0 in-vitro ADAARN O=Cc1cncc(Br)c1 2507202 375286620 /nfs/dbraw/zinc/28/66/20/375286620.db2.gz NGUVGKAEOFPLDT-UHFFFAOYSA-N 0 0 186.008 1.657 50 0 in-vitro ADAARN S=C1N=NC(Cc2ccccc2)N1 2507537 375286709 /nfs/dbraw/zinc/28/67/09/375286709.db2.gz MAGFPLALYSZUTR-UHFFFAOYSA-N 0 0 191.259 1.684 50 0 in-vitro ADAARN Cc1ccc2c(c1)CCN2 2506663 375286730 /nfs/dbraw/zinc/28/67/30/375286730.db2.gz JFUAVVHABJWSFX-UHFFFAOYSA-N 0 0 133.194 1.963 50 0 in-vitro ADAARN CCOc1ccc(O)c(C=O)c1 3887940 375287405 /nfs/dbraw/zinc/28/74/05/375287405.db2.gz HXCVPMBZBRPZLX-UHFFFAOYSA-N 0 0 166.176 1.603 50 0 in-vitro ADAARN CC(C)CNC(=O)c1ccccc1N 3887781 375287481 /nfs/dbraw/zinc/28/74/81/375287481.db2.gz YQEQUCLTEZBFFG-UHFFFAOYSA-N 0 0 192.262 1.655 50 0 in-vitro ADAARN C[C@@H](O)C(F)(F)[C@@H](F)C(F)(F)F 4265984 375287508 /nfs/dbraw/zinc/28/75/08/375287508.db2.gz BBNMWXDGNGRANP-PWNYCUMCSA-N 0 0 196.090 1.903 50 0 ADAARN C[C@@H]1CCC[C@@H](NC(N)=O)[C@@H]1C 3887902 375287529 /nfs/dbraw/zinc/28/75/29/375287529.db2.gz WVDAOVXMPOTUJD-BWZBUEFSSA-N 0 0 170.256 1.479 50 0 ADAARN OC[C@H]1CC(F)(F)C1(F)F 3886877 375287574 /nfs/dbraw/zinc/28/75/74/375287574.db2.gz DIXNZPIYNXRZEQ-GSVOUGTGSA-N 0 0 158.094 1.269 50 0 ADAARN Cc1cc(C)nc(SCCO)n1 3900931 375287587 /nfs/dbraw/zinc/28/75/87/375287587.db2.gz DSRGZRHOYJEVPF-UHFFFAOYSA-N 0 0 184.264 1.178 50 0 in-vitro ADAARN Cc1nc(CN2CCOCC2)cs1 20445364 375290739 /nfs/dbraw/zinc/29/07/39/375290739.db2.gz CDOSGNCKLTWOGE-UHFFFAOYSA-N 0 0 198.291 1.284 50 0 ADAARN O=Cc1cc(-c2ccncc2)[nH]n1 20443914 375290911 /nfs/dbraw/zinc/29/09/11/375290911.db2.gz JVZCCANJMRRJHG-UHFFFAOYSA-N 0 0 173.175 1.284 50 0 ADAARN O=Cc1ccn(C(F)F)n1 20443954 375291401 /nfs/dbraw/zinc/29/14/01/375291401.db2.gz ATWIFXNYFADQFA-UHFFFAOYSA-N 0 0 146.096 1.091 50 0 in-vitro ADAARN O=Cc1cnc(C(F)(F)F)s1 20445797 375291426 /nfs/dbraw/zinc/29/14/26/375291426.db2.gz SDTOCBWWASQPSN-UHFFFAOYSA-N 0 0 181.138 1.974 50 0 in-vitro ADAARN O=Cc1nc(C2CC2)cs1 20445151 375291509 /nfs/dbraw/zinc/29/15/09/375291509.db2.gz LLLVTDUXRVXBOA-UHFFFAOYSA-N 0 0 153.206 1.833 50 0 ADAARN O=Cc1cc(-c2ccccn2)[nH]n1 20443928 375291708 /nfs/dbraw/zinc/29/17/08/375291708.db2.gz BWGGGEBEZJGPHF-UHFFFAOYSA-N 0 0 173.175 1.284 50 0 in-vitro ADAARN C[C@H]1C[C@@H]1C(=O)N1CCC[C@@H](C)C1 33023569 375293764 /nfs/dbraw/zinc/29/37/64/375293764.db2.gz UQXAGOWEKWNTDN-UTLUCORTSA-N 0 0 181.279 1.901 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)NCc1ccco1 33018839 375293836 /nfs/dbraw/zinc/29/38/36/375293836.db2.gz HACALXXGDVLJAU-CBAPKCEASA-N 0 0 179.219 1.552 50 0 ADAARN C[C@H]1C[C@H]1C(=O)N(C)Cc1ccco1 33028189 375294043 /nfs/dbraw/zinc/29/40/43/375294043.db2.gz XWMPFBUNHYRLGF-WCBMZHEXSA-N 0 0 193.246 1.894 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccco1 33028187 375294258 /nfs/dbraw/zinc/29/42/58/375294258.db2.gz XWMPFBUNHYRLGF-WPRPVWTQSA-N 0 0 193.246 1.894 50 0 ADAARN C[C@H]1C[C@H]1C(=O)N1C[C@@H](C)O[C@H](C)C1 33019151 375294323 /nfs/dbraw/zinc/29/43/23/375294323.db2.gz TVJLQNRFAUBPDP-SGIHWFKDSA-N 0 0 197.278 1.278 50 0 ADAARN COC(=O)C(=O)/C=C/c1ccccc1 33844892 375294400 /nfs/dbraw/zinc/29/44/00/375294400.db2.gz ZWDYRZGSCHGREX-BQYQJAHWSA-N 0 0 190.198 1.442 50 0 in-vitro ADAARN C[C@H]1C[C@H]1C(=O)NCc1ccco1 33018844 375294424 /nfs/dbraw/zinc/29/44/24/375294424.db2.gz HACALXXGDVLJAU-IONNQARKSA-N 0 0 179.219 1.552 50 0 ADAARN C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C)C[C@@H](C)O1 33019155 375294492 /nfs/dbraw/zinc/29/44/92/375294492.db2.gz TVJLQNRFAUBPDP-AXTSPUMRSA-N 0 0 197.278 1.278 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)N(C)Cc1ccco1 33028186 375294513 /nfs/dbraw/zinc/29/45/13/375294513.db2.gz 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375296145 /nfs/dbraw/zinc/29/61/45/375296145.db2.gz WZOKMILQIPCVQJ-LURJTMIESA-N 0 0 183.232 1.040 50 0 in-vitro ADAARN O=c1ccc2c(Cl)ccnc2[nH]1 39074690 375297745 /nfs/dbraw/zinc/29/77/45/375297745.db2.gz DIHDSAINCRHSHA-UHFFFAOYSA-N 0 0 180.594 1.577 50 0 ADAARN NC(=O)N1CC[C@H](c2ccccc2)C1 50266809 375299471 /nfs/dbraw/zinc/29/94/71/375299471.db2.gz FICMSFWWLMBEST-JTQLQIEISA-N 0 0 190.246 1.555 50 0 ADAARN NC(=O)NCc1ccc(F)cc1F 50227597 375299953 /nfs/dbraw/zinc/29/99/53/375299953.db2.gz UCWDZVXJSJPZKX-UHFFFAOYSA-N 0 0 186.161 1.133 50 0 ADAARN COCC(=O)CC1CCOCC1 53779290 375304026 /nfs/dbraw/zinc/30/40/26/375304026.db2.gz RGTCRSDDNXJPDR-UHFFFAOYSA-N 0 0 172.224 1.019 50 0 ADAARN CCOC(=N)CSC 54496906 375304148 /nfs/dbraw/zinc/30/41/48/375304148.db2.gz GUTOZQAJWAALDO-UHFFFAOYSA-N 0 0 133.216 1.363 50 0 ADAARN Cn1ncc2c1CCCCC2=O 59190875 375305405 /nfs/dbraw/zinc/30/54/05/375305405.db2.gz LYACBVBQXCVCOK-UHFFFAOYSA-N 0 0 164.208 1.329 50 0 ADAARN Cc1nccn1C[C@H]1CCOC1 70162757 375322321 /nfs/dbraw/zinc/32/23/21/375322321.db2.gz CAUQMRMOVYZAPO-SECBINFHSA-N 0 0 166.224 1.228 50 0 ADAARN CNC(=O)c1c(F)cccc1Cl 70187184 375322541 /nfs/dbraw/zinc/32/25/41/375322541.db2.gz GVJAXHKPAIGQEM-UHFFFAOYSA-N 0 0 187.601 1.839 50 0 ADAARN Cc1cc(C)n(CC2CC2)n1 70162764 375322627 /nfs/dbraw/zinc/32/26/27/375322627.db2.gz SLPMXDZYMQVUBD-UHFFFAOYSA-N 0 0 150.225 1.910 50 0 ADAARN CCC(=O)Nc1nc(C(C)=O)cs1 70225402 375324731 /nfs/dbraw/zinc/32/47/31/375324731.db2.gz XYZBARKENZJQHE-UHFFFAOYSA-N 0 0 198.247 1.694 50 0 ADAARN CN(C)C(=O)c1cn2ccccc2n1 70225148 375324749 /nfs/dbraw/zinc/32/47/49/375324749.db2.gz ZOAVZSRYRDBAQE-UHFFFAOYSA-N 0 0 189.218 1.036 50 0 ADAARN CC(=O)Nc1nc(C(C)=O)cs1 70225401 375324759 /nfs/dbraw/zinc/32/47/59/375324759.db2.gz SBYHBPURQORCFO-UHFFFAOYSA-N 0 0 184.220 1.304 50 0 ADAARN CC(=O)NCc1ccc(F)cc1F 70225865 375326509 /nfs/dbraw/zinc/32/65/09/375326509.db2.gz NJVNSKAXUISGSQ-UHFFFAOYSA-N 0 0 185.173 1.601 50 0 ADAARN COCC(=O)N(C)c1ccc(F)cc1 70227279 375329659 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/nfs/dbraw/zinc/34/99/95/375349995.db2.gz SFRBRCGHCPIOKB-UHFFFAOYSA-N 0 0 110.103 1.022 50 0 ADAARN Nc1ccc2c(c1)[C@H](O)CC2 78920867 375350722 /nfs/dbraw/zinc/35/07/22/375350722.db2.gz JNHXSWSVDTZYQX-SECBINFHSA-N 0 0 149.193 1.248 50 0 in-vitro ADAARN COC(=O)c1ncn2ccccc12 80448911 375351067 /nfs/dbraw/zinc/35/10/67/375351067.db2.gz JAHBFRLRXFGDFD-UHFFFAOYSA-N 0 0 176.175 1.121 50 0 ADAARN Nc1ccc2c(c1)[C@@H](O)CC2 78920868 375351243 /nfs/dbraw/zinc/35/12/43/375351243.db2.gz JNHXSWSVDTZYQX-VIFPVBQESA-N 0 0 149.193 1.248 50 0 in-vitro ADAARN NC(=O)NC1(c2ccccc2F)CC1 82274120 375351918 /nfs/dbraw/zinc/35/19/18/375351918.db2.gz BWVSGKLRTQPXJV-UHFFFAOYSA-N 0 0 194.209 1.483 50 0 ADAARN CCC(=O)Nc1cc(C)nn1C 82274816 375352140 /nfs/dbraw/zinc/35/21/40/375352140.db2.gz HEIVMRKEARFNNK-UHFFFAOYSA-N 0 0 167.212 1.077 50 0 ADAARN NC(=O)NC1(c2ccc(F)cc2)CC1 82274095 375352203 /nfs/dbraw/zinc/35/22/03/375352203.db2.gz NLGUAALZDLACLC-UHFFFAOYSA-N 0 0 194.209 1.483 50 0 ADAARN CC(=O)Nc1n[nH]c2ccc(F)cc12 82274750 375352439 /nfs/dbraw/zinc/35/24/39/375352439.db2.gz FDLVUNKKKOMRMB-UHFFFAOYSA-N 0 0 193.181 1.660 50 0 ADAARN O=C(NC1CC1)c1cncs1 82298955 375355485 /nfs/dbraw/zinc/35/54/85/375355485.db2.gz DNGKKEZMJFHEIV-UHFFFAOYSA-N 0 0 168.221 1.035 50 0 ADAARN CC(=O)Nc1cncc(F)c1 82356039 375357928 /nfs/dbraw/zinc/35/79/28/375357928.db2.gz DHAGTFNOSBKTRG-UHFFFAOYSA-N 0 0 154.144 1.179 50 0 ADAARN CC(C)COc1cc(N)ncn1 82482398 375363397 /nfs/dbraw/zinc/36/33/97/375363397.db2.gz KOHANRWITFLUEL-UHFFFAOYSA-N 0 0 167.212 1.094 50 0 ADAARN CCc1nccn1C[C@H]1CCOC1 82615378 375365940 /nfs/dbraw/zinc/36/59/40/375365940.db2.gz LEWLOBZKCPTYKS-SECBINFHSA-N 0 0 180.251 1.482 50 0 ADAARN Fc1ccc(F)c(Cn2cncn2)c1 82615518 375365955 /nfs/dbraw/zinc/36/59/55/375365955.db2.gz VWHHLGZUQUDWGX-UHFFFAOYSA-N 0 0 195.172 1.605 50 0 ADAARN CCc1nccn1C[C@@H]1CCOC1 82615377 375366156 /nfs/dbraw/zinc/36/61/56/375366156.db2.gz LEWLOBZKCPTYKS-VIFPVBQESA-N 0 0 180.251 1.482 50 0 ADAARN Cc1cc(Cn2nc(C)cc2C)on1 82615117 375366890 /nfs/dbraw/zinc/36/68/90/375366890.db2.gz UMTWQUVOXOURCW-UHFFFAOYSA-N 0 0 191.234 1.845 50 0 ADAARN CCNC(=O)[C@@H]1Cc2ccccc21 82941047 375372539 /nfs/dbraw/zinc/37/25/39/375372539.db2.gz OOZLFIQOMSRKKM-SNVBAGLBSA-N 0 0 175.231 1.462 50 0 ADAARN CCNC(=O)[C@H]1Cc2ccccc21 82941049 375372890 /nfs/dbraw/zinc/37/28/90/375372890.db2.gz OOZLFIQOMSRKKM-JTQLQIEISA-N 0 0 175.231 1.462 50 0 ADAARN Cc1nsc(-n2ccnc2)n1 83650241 375378179 /nfs/dbraw/zinc/37/81/79/375378179.db2.gz IVYRCLZYCPKGTQ-UHFFFAOYSA-N 0 0 166.209 1.032 50 0 ADAARN CN(C)c1noc(-c2ccco2)n1 83855423 375385026 /nfs/dbraw/zinc/38/50/26/375385026.db2.gz JJNCLMUARDYOOU-UHFFFAOYSA-N 0 0 179.179 1.396 50 0 ADAARN CC[C@H]1CC[C@H](O)CC1 100011522 375388617 /nfs/dbraw/zinc/38/86/17/375388617.db2.gz RVTKUJWGFBADIN-OCAPTIKFSA-N 0 0 128.215 1.948 50 0 ADAARN C[C@@H]1C(=O)Nc2ccccc21 100011232 375388644 /nfs/dbraw/zinc/38/86/44/375388644.db2.gz BBZCPUCZKLTAJQ-LURJTMIESA-N 0 0 147.177 1.742 50 0 endogenous,in-vitro ADAARN Cc1csc(N)c1 100011375 375388692 /nfs/dbraw/zinc/38/86/92/375388692.db2.gz HIJCUWLXJWHXCN-UHFFFAOYSA-N 0 0 113.185 1.639 50 0 in-vitro ADAARN O=C1C=C([O-])CC2(CCC2)C1 100038407 375389246 /nfs/dbraw/zinc/38/92/46/375389246.db2.gz UIGXEVGBZZHZJY-UHFFFAOYSA-N 0 0 152.193 1.479 50 0 ADAARN O=c1[nH]cc(O)c2ccccc12 100038324 375389260 /nfs/dbraw/zinc/38/92/60/375389260.db2.gz KOJRWXLHYKLCFJ-UHFFFAOYSA-N 0 0 161.160 1.234 50 0 ADAARN OCc1cc(O)cc(F)c1 125906488 375393295 /nfs/dbraw/zinc/39/32/95/375393295.db2.gz GSCWZZPSUZGTMV-UHFFFAOYSA-N 0 0 142.129 1.024 50 0 in-vitro ADAARN C[C@@H]1CCC[C@H](C(=O)OC(C)(C)C)N1 207215224 375414690 /nfs/dbraw/zinc/41/46/90/375414690.db2.gz QFMGSKFYXCMEEY-RKDXNWHRSA-N 0 0 199.294 1.859 50 0 ADAARN COC(=O)c1sc(N)cc1C1CC1 215979213 375416829 /nfs/dbraw/zinc/41/68/29/375416829.db2.gz BFANQMDXOAIVJI-UHFFFAOYSA-N 0 0 197.259 1.994 50 0 ADAARN CNC(=O)c1cc(F)cc(Cl)c1 217683161 375418867 /nfs/dbraw/zinc/41/88/67/375418867.db2.gz VZNZGFVVNHMYET-UHFFFAOYSA-N 0 0 187.601 1.839 50 0 ADAARN COc1cnc(Cl)c(C=O)c1 238407005 375427781 /nfs/dbraw/zinc/42/77/81/375427781.db2.gz WJFOYDBBNLSXIA-UHFFFAOYSA-N 0 0 171.583 1.556 50 0 ADAARN Cc1cc(O)cc2c1C(=O)OC2 238480595 375428606 /nfs/dbraw/zinc/42/86/06/375428606.db2.gz NONNFGDZTFJDTM-UHFFFAOYSA-N 0 0 164.160 1.371 50 0 ADAARN Cc1c(F)c(N)cc(N)c1F 238482662 375428864 /nfs/dbraw/zinc/42/88/64/375428864.db2.gz UPAUYRQZWOOPOE-UHFFFAOYSA-N 0 0 158.151 1.438 50 0 ADAARN O=Cc1ccncc1OC(F)(F)F 238544343 375429398 /nfs/dbraw/zinc/42/93/98/375429398.db2.gz COFPUWBBAHFINV-UHFFFAOYSA-N 0 0 191.108 1.793 50 0 ADAARN O=C1CCC[C@H]2[C@H]3CCCC(=O)[C@H]3[C@H]12 248004347 375431863 /nfs/dbraw/zinc/43/18/63/375431863.db2.gz SGOZBXHUXCABFM-VVJJBPBLSA-N 0 0 192.258 1.971 50 0 ADAARN O=Cc1cnc(OC(F)F)c(F)c1 263623870 375437961 /nfs/dbraw/zinc/43/79/61/375437961.db2.gz LLAZJPCHRRRZSQ-UHFFFAOYSA-N 0 0 191.108 1.635 50 0 ADAARN OCC12CCCC(CO)(CC1)CC2 306145745 375438984 /nfs/dbraw/zinc/43/89/84/375438984.db2.gz OZFXLWYQSHNCIQ-UHFFFAOYSA-N 0 0 184.279 1.702 50 0 ADAARN OCCc1cc(O)cc(Cl)c1 306846355 375460617 /nfs/dbraw/zinc/46/06/17/375460617.db2.gz JVCKWVWRCASNPN-UHFFFAOYSA-N 0 0 172.611 1.580 50 0 in-vitro ADAARN Nc1nc(Br)ccc1F 307578031 375471441 /nfs/dbraw/zinc/47/14/41/375471441.db2.gz NBALYPYUMLGQIW-UHFFFAOYSA-N 0 0 191.003 1.565 50 0 ADAARN Cc1ccc(N[C@H]2CO[C@H](C)C2)cn1 401911628 375519452 /nfs/dbraw/zinc/51/94/52/375519452.db2.gz LRKWBVIVKVXYNO-MWLCHTKSSA-N 0 0 192.262 1.979 50 0 ADAARN Cc1ccc(N[C@@H]2CO[C@H](C)C2)cn1 401911627 375519461 /nfs/dbraw/zinc/51/94/61/375519461.db2.gz LRKWBVIVKVXYNO-KOLCDFICSA-N 0 0 192.262 1.979 50 0 ADAARN Cc1ccc(N[C@H]2CO[C@@H](C)C2)cn1 401911625 375519904 /nfs/dbraw/zinc/51/99/04/375519904.db2.gz LRKWBVIVKVXYNO-GXSJLCMTSA-N 0 0 192.262 1.979 50 0 ADAARN Cc1ccc(N[C@@H]2CO[C@@H](C)C2)cn1 401911631 375520050 /nfs/dbraw/zinc/52/00/50/375520050.db2.gz LRKWBVIVKVXYNO-ONGXEEELSA-N 0 0 192.262 1.979 50 0 ADAARN [NH3+]C1(C(=O)[O-])CCC(C(F)F)CC1 407985934 375537708 /nfs/dbraw/zinc/53/77/08/375537708.db2.gz RFFBTRJCJIMMRO-UHFFFAOYSA-N 0 0 193.193 1.224 50 0 ADAARN c1cc(NC[C@H]2CCCO2)cnn1 521399216 375538926 /nfs/dbraw/zinc/53/89/26/375538926.db2.gz VACRFNXVJJFRBU-SECBINFHSA-N 0 0 179.223 1.068 50 0 ADAARN CN(C)c1c(C=O)ccc(F)c1F 521399246 375539333 /nfs/dbraw/zinc/53/93/33/375539333.db2.gz HFFAYSLTRYEWHV-UHFFFAOYSA-N 0 0 185.173 1.843 50 0 ADAARN CC(C)(C)OC(=O)N1CC=CCN1 521399048 375539339 /nfs/dbraw/zinc/53/93/39/375539339.db2.gz JTADKDUYBUICAG-UHFFFAOYSA-N 0 0 184.239 1.298 50 0 ADAARN COC(=O)CCc1nnc(C2CC2)o1 521399238 375539497 /nfs/dbraw/zinc/53/94/97/375539497.db2.gz ADZAPAIVCYVUSF-UHFFFAOYSA-N 0 0 196.206 1.053 50 0 ADAARN COc1cccc([S@](C)(=N)=O)c1 521399400 375540070 /nfs/dbraw/zinc/54/00/70/375540070.db2.gz MWKKHJXJLJJQNF-GFCCVEGCSA-N 0 0 185.248 1.731 50 0 ADAARN Cc1occc1[S@@](C)(=N)=O 521399670 375540107 /nfs/dbraw/zinc/54/01/07/375540107.db2.gz DOCNAESLZRGJHL-JTQLQIEISA-N 0 0 159.210 1.623 50 0 ADAARN COc1cccc([S@@](C)(=N)=O)c1 521399401 375540783 /nfs/dbraw/zinc/54/07/83/375540783.db2.gz MWKKHJXJLJJQNF-LBPRGKRZSA-N 0 0 185.248 1.731 50 0 ADAARN C[S@@](=N)(=O)C1CCCC1 536958687 375545609 /nfs/dbraw/zinc/54/56/09/375545609.db2.gz SDVNYRDRAZCLCC-SECBINFHSA-N 0 0 147.243 1.606 50 0 ADAARN CC[S@@](=N)(=O)C(C)C 536959057 375546522 /nfs/dbraw/zinc/54/65/22/375546522.db2.gz WOPSMXKFEWHMCM-MRVPVSSYSA-N 0 0 135.232 1.461 50 0 ADAARN CCOc1ccc(C=O)nc1Cl 585672414 375557950 /nfs/dbraw/zinc/55/79/50/375557950.db2.gz BYBPNUJGWAUTPR-UHFFFAOYSA-N 0 0 185.610 1.946 50 0 ADAARN CCOc1ccc(CO)nc1Cl 585672496 375558004 /nfs/dbraw/zinc/55/80/04/375558004.db2.gz PWGRTCKQYNPCKY-UHFFFAOYSA-N 0 0 187.626 1.626 50 0 ADAARN O=C1CS[C@@H](c2ccccc2O)O1 585145633 375558226 /nfs/dbraw/zinc/55/82/26/375558226.db2.gz JYSOPIDZSZGAIN-VIFPVBQESA-N 0 0 196.227 1.681 50 0 ADAARN CC(F)(F)c1cc(=O)[nH]cn1 585672427 375558334 /nfs/dbraw/zinc/55/83/34/375558334.db2.gz UDQKDEUXBUBWFP-UHFFFAOYSA-N 0 0 160.123 1.294 50 0 ADAARN O=C1CS[C@H](c2ccccc2O)O1 585145632 375558384 /nfs/dbraw/zinc/55/83/84/375558384.db2.gz JYSOPIDZSZGAIN-SECBINFHSA-N 0 0 196.227 1.681 50 0 ADAARN Cc1nnc(NC(=O)C2CCC2)s1 12407473 409314330 /nfs/dbraw/zinc/31/43/30/409314330.db2.gz QWRKROCTJLWVJO-UHFFFAOYSA-N 0 0 197.263 1.585 50 0 ADAARN CC(=O)Nc1nc(=S)ss1 12407666 409314433 /nfs/dbraw/zinc/31/44/33/409314433.db2.gz MOFKZGWCLBNHNS-UHFFFAOYSA-N 0 0 192.290 1.892 50 0 in-vitro ADAARN Cc1cc(=O)c2c(C)noc2[nH]1 15869337 409314595 /nfs/dbraw/zinc/31/45/95/409314595.db2.gz IVRLAZKRKFPZLL-UHFFFAOYSA-N 0 0 164.164 1.133 50 0 ADAARN COc1ccc2nc(N)sc2c1 8210149 409314624 /nfs/dbraw/zinc/31/46/24/409314624.db2.gz KZHGPDSVHSDCMX-UHFFFAOYSA-N 0 0 180.232 1.887 50 0 in-vitro ADAARN O=c1[nH]cnc2ccc(F)cc12 16082604 409314760 /nfs/dbraw/zinc/31/47/60/409314760.db2.gz WCSMZAHKVXOYLH-UHFFFAOYSA-N 0 0 164.139 1.062 50 0 in-vitro ADAARN C[N@H+](CCC(=O)[O-])CCC(C)(C)C 37933257 409340279 /nfs/dbraw/zinc/34/02/79/409340279.db2.gz WELWNMPSMBGXFE-UHFFFAOYSA-N 0 0 187.283 1.829 50 0 in-vitro ADAARN C[C@@H]1C[C@H]1C(=O)NCc1ccncc1 40160343 409343752 /nfs/dbraw/zinc/34/37/52/409343752.db2.gz SWRJDNAAHKGRGU-PSASIEDQSA-N 0 0 190.246 1.354 50 0 ADAARN C[C@H]1C[C@@H]1C(=O)NCc1ccncc1 40160342 409343807 /nfs/dbraw/zinc/34/38/07/409343807.db2.gz SWRJDNAAHKGRGU-WPRPVWTQSA-N 0 0 190.246 1.354 50 0 ADAARN C[C@@H]1C[C@@H]1C(=O)NCc1ccncc1 40160341 409343932 /nfs/dbraw/zinc/34/39/32/409343932.db2.gz SWRJDNAAHKGRGU-SCZZXKLOSA-N 0 0 190.246 1.354 50 0 ADAARN C[C@H]1C[C@H]1C(=O)NCc1ccncc1 40160344 409344287 /nfs/dbraw/zinc/34/42/87/409344287.db2.gz SWRJDNAAHKGRGU-WCBMZHEXSA-N 0 0 190.246 1.354 50 0 ADAARN Cc1cc(NC(=O)C2CCC2)n(C)n1 40030728 409344396 /nfs/dbraw/zinc/34/43/96/409344396.db2.gz GYNUQWHTQZNFPB-UHFFFAOYSA-N 0 0 193.250 1.467 50 0 ADAARN CC(C)CO[C@@H](C)C(=O)N1CCCC1 48366663 409368137 /nfs/dbraw/zinc/36/81/37/409368137.db2.gz DVRCLAXZOPFZSG-JTQLQIEISA-N 0 0 199.294 1.670 50 0 ADAARN O=C(NCc1ccco1)NCC1CC1 48286090 409368622 /nfs/dbraw/zinc/36/86/22/409368622.db2.gz RDPIULFRGGOPFW-UHFFFAOYSA-N 0 0 194.234 1.489 50 0 ADAARN CONC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 48325878 409369333 /nfs/dbraw/zinc/36/93/33/409369333.db2.gz HDBZZVMQIKIOMW-DTWKUNHWSA-N 0 0 197.278 1.902 50 0 ADAARN Cc1nc(CC(=O)NC(C)C)cs1 48325564 409369544 /nfs/dbraw/zinc/36/95/44/409369544.db2.gz NRNIHFKSQQIXKO-UHFFFAOYSA-N 0 0 198.291 1.519 50 0 ADAARN CC(C)CO[C@H](C)C(=O)N1CCCC1 48366665 409369605 /nfs/dbraw/zinc/36/96/05/409369605.db2.gz DVRCLAXZOPFZSG-SNVBAGLBSA-N 0 0 199.294 1.670 50 0 ADAARN CC(C)CCC(=O)Nc1cnn(C)c1 48325574 409370093 /nfs/dbraw/zinc/37/00/93/409370093.db2.gz DLSMXMRAEXYCCV-UHFFFAOYSA-N 0 0 195.266 1.795 50 0 ADAARN CCONC(=O)CCc1ccco1 48333300 409370318 /nfs/dbraw/zinc/37/03/18/409370318.db2.gz RSYKNWFIEHONEQ-UHFFFAOYSA-N 0 0 183.207 1.280 50 0 ADAARN CONC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 48325879 409370494 /nfs/dbraw/zinc/37/04/94/409370494.db2.gz HDBZZVMQIKIOMW-BDAKNGLRSA-N 0 0 197.278 1.902 50 0 ADAARN CONC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 48325880 409370606 /nfs/dbraw/zinc/37/06/06/409370606.db2.gz HDBZZVMQIKIOMW-IUCAKERBSA-N 0 0 197.278 1.902 50 0 ADAARN CONC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 48325877 409370667 /nfs/dbraw/zinc/37/06/67/409370667.db2.gz HDBZZVMQIKIOMW-RKDXNWHRSA-N 0 0 197.278 1.902 50 0 ADAARN COCc1cccc(CNC(C)=O)c1 70226893 409425303 /nfs/dbraw/zinc/42/53/03/409425303.db2.gz UPBRLBAGCPULCD-UHFFFAOYSA-N 0 0 193.246 1.469 50 0 ADAARN CC1(c2cc[nH]n2)CC1 87366966 409440067 /nfs/dbraw/zinc/44/00/67/409440067.db2.gz RGQQTRKDYZKYMP-UHFFFAOYSA-N 0 0 122.171 1.461 50 0 in-vitro ADAARN OCCSCc1nccs1 87393458 409439889 /nfs/dbraw/zinc/43/98/89/409439889.db2.gz WJSPVQPYVCEFON-UHFFFAOYSA-N 0 0 175.278 1.369 50 0 in-vitro ADAARN CC(C)C1CC(=O)CC(=O)C1 100011223 409441020 /nfs/dbraw/zinc/44/10/20/409441020.db2.gz DUKZQEYDAFUJMK-UHFFFAOYSA-N 0 0 154.209 1.581 50 0 in-vitro ADAARN O=C1COc2ccc(O)cc21 100206069 409442536 /nfs/dbraw/zinc/44/25/36/409442536.db2.gz RQBJGMJKFANFSM-UHFFFAOYSA-N 0 0 150.133 1.844 50 0 in-vitro ADAARN c1cnc2cc[nH]c2c1 100304491 409443268 /nfs/dbraw/zinc/44/32/68/409443268.db2.gz QUYZZTTYATWSRY-UHFFFAOYSA-N 0 0 118.139 1.515 50 0 ADAARN CC[C@H]1CCCC[N@@H+]1[C@H](C)C(=O)[O-] 101029240 409446162 /nfs/dbraw/zinc/44/61/62/409446162.db2.gz XMCZWDMTMFJNEP-BDAKNGLRSA-N 0 0 185.267 1.724 50 0 ADAARN CC[C@@H]1CCCC[N@@H+]1[C@H](C)C(=O)[O-] 101029238 409446179 /nfs/dbraw/zinc/44/61/79/409446179.db2.gz XMCZWDMTMFJNEP-RKDXNWHRSA-N 0 0 185.267 1.724 50 0 ADAARN Cc1nc(-c2ccccc2N)no1 102567615 409448957 /nfs/dbraw/zinc/44/89/57/409448957.db2.gz KXQOTPGRDKHBNV-FWMMZFIKSA-N 0 0 175.191 1.297 50 0 ADAARN Cc1noc(N)c1Br 102754968 409449097 /nfs/dbraw/zinc/44/90/97/409449097.db2.gz LUMZRCWHOPHWDP-UHFFFAOYSA-N 0 0 177.001 1.158 50 0 ADAARN Cc1ccccc1-n1nccc1N 103214121 409449982 /nfs/dbraw/zinc/44/99/82/409449982.db2.gz GSEPBRWVDFPTMM-UHFFFAOYSA-N 0 0 173.219 1.593 50 0 ADAARN O=c1cc(Nc2ccccc2)[nH][nH]1 103539324 409450021 /nfs/dbraw/zinc/45/00/21/409450021.db2.gz LDMAOUXUQBLNTH-UHFFFAOYSA-N 0 0 175.191 1.447 50 0 ADAARN Cn1[nH]c(CC(C)(C)C)cc1=N 105148239 409455858 /nfs/dbraw/zinc/45/58/58/409455858.db2.gz PYRHCIHSTBYIRX-UHFFFAOYSA-N 0 0 167.256 1.421 50 0 ADAARN Cc1nc(Cn2ccnc2C)co1 657255703 409462831 /nfs/dbraw/zinc/46/28/31/409462831.db2.gz QCLDHVYOMUKENC-UHFFFAOYSA-N 0 0 177.207 1.536 50 0 ADAARN O=c1cc[nH]n2cccc12 167868490 409504488 /nfs/dbraw/zinc/50/44/88/409504488.db2.gz XIAMDUYOECNLIE-UHFFFAOYSA-N 0 0 134.138 1.040 50 0 ADAARN S=C1NCCc2sccc21 196432436 409506977 /nfs/dbraw/zinc/50/69/77/409506977.db2.gz KNZZPOCBQJOFMU-UHFFFAOYSA-N 0 0 169.274 1.569 50 0 ADAARN CC1(C)Cc2cccc(N)c2NC1=O 203821538 409510388 /nfs/dbraw/zinc/51/03/88/409510388.db2.gz SOVWSLRCVABBAD-UHFFFAOYSA-N 0 0 190.246 1.790 50 0 ADAARN CC1(C)Cc2c(N)cccc2NC1=O 203823323 409510531 /nfs/dbraw/zinc/51/05/31/409510531.db2.gz WYHHNUROCABGIY-UHFFFAOYSA-N 0 0 190.246 1.790 50 0 ADAARN O=Cc1ccnn1CC1CCC1 212189870 409511857 /nfs/dbraw/zinc/51/18/57/409511857.db2.gz BKFPTUPSKBJQLT-UHFFFAOYSA-N 0 0 164.208 1.496 50 0 in-vitro ADAARN Cc1ccn2ncc(N)c2c1 238541234 409524651 /nfs/dbraw/zinc/52/46/51/409524651.db2.gz LWFVYUULSRDDTF-UHFFFAOYSA-N 0 0 147.181 1.225 50 0 ADAARN Cc1n[nH]c2c(CO)cccc12 261506889 409528665 /nfs/dbraw/zinc/52/86/65/409528665.db2.gz CCEPUFWUPQMKHX-UHFFFAOYSA-N 0 0 162.192 1.364 50 0 ADAARN Oc1ccc(OCC2CC2)nc1F 261494159 409528792 /nfs/dbraw/zinc/52/87/92/409528792.db2.gz RGPMTQWAIVWWGU-UHFFFAOYSA-N 0 0 183.182 1.715 50 0 ADAARN CC(C)COc1ccc(O)c(F)n1 261494354 409528824 /nfs/dbraw/zinc/52/88/24/409528824.db2.gz VPVJKQUKEQVXSY-UHFFFAOYSA-N 0 0 185.198 1.961 50 0 ADAARN CCCCn1ccc(C)nc1=O 300775374 409535989 /nfs/dbraw/zinc/53/59/89/409535989.db2.gz SELRKLDHIQYPTI-UHFFFAOYSA-N 0 0 166.224 1.352 50 0 ADAARN Cn1ncc(Cl)c1C1CC1 664152123 409819081 /nfs/dbraw/zinc/81/90/81/409819081.db2.gz VGWXZTVNAJXOQN-UHFFFAOYSA-N 0 0 156.616 1.951 50 0 ADAARN CCC(=O)NCCc1ncccc1C 405049540 410042196 /nfs/dbraw/zinc/04/21/96/410042196.db2.gz WJWBNRPKPAGUKE-UHFFFAOYSA-N 0 0 192.262 1.459 50 0 ADAARN CCCCn1ncc(N=O)c1N 514250990 410047602 /nfs/dbraw/zinc/04/76/02/410047602.db2.gz BHVLFYJARPCUDP-UHFFFAOYSA-N 0 0 168.200 1.663 50 0 ADAARN Nc1ncc(C[C@H]2CCCOC2)s1 575462530 410057841 /nfs/dbraw/zinc/05/78/41/410057841.db2.gz HVSRXPPJQQRJJV-SSDOTTSWSA-N 0 0 198.291 1.694 50 0 ADAARN Nc1ncc(C[C@@H]2CCCOC2)s1 575462531 410058338 /nfs/dbraw/zinc/05/83/38/410058338.db2.gz HVSRXPPJQQRJJV-ZETCQYMHSA-N 0 0 198.291 1.694 50 0 ADAARN Cc1cnsc1N 82835590 573225787 /nfs/dbraw/zinc/22/57/87/573225787.db2.gz GAESTZKQSOXSNU-UHFFFAOYSA-N 0 0 114.173 1.034 50 0 ADAARN COc1cccc2c1O[C@H](C)C2=O 105285065 573247611 /nfs/dbraw/zinc/24/76/11/573247611.db2.gz KKAQANLUERRIRW-ZCFIWIBFSA-N 0 0 178.187 1.659 50 0 ADAARN O=Cc1c(F)cccc1-n1cccn1 236151888 573313813 /nfs/dbraw/zinc/31/38/13/573313813.db2.gz ZGCINAZFPYHCLW-UHFFFAOYSA-N 0 0 190.177 1.824 50 0 ADAARN CNC(=O)c1cc(F)c(C=O)c(F)c1 117188866 573325513 /nfs/dbraw/zinc/32/55/13/573325513.db2.gz MZHDMPFPVYDUQZ-UHFFFAOYSA-N 0 0 199.156 1.137 50 0 ADAARN CC(C)(C)c1ocnc1C=O 74343179 573328587 /nfs/dbraw/zinc/32/85/87/573328587.db2.gz YTKKFBPSQPEMOP-UHFFFAOYSA-N 0 0 153.181 1.785 50 0 ADAARN C=CC(=O)NCC1C(C)(C)C1(C)C 86240036 573329768 /nfs/dbraw/zinc/32/97/68/573329768.db2.gz LBMGGIGFQOZJSG-UHFFFAOYSA-N 0 0 181.279 1.971 50 0 ADAARN Cc1ccc2nc(Cl)nn2c1 107121469 573361595 /nfs/dbraw/zinc/36/15/95/573361595.db2.gz LNSVXKSHTYXFJT-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN Cc1cccn2nc(Cl)nc12 107121463 573362035 /nfs/dbraw/zinc/36/20/35/573362035.db2.gz LFQBNDYAHLOJKZ-UHFFFAOYSA-N 0 0 167.599 1.691 50 0 ADAARN O=C([O-])C1(CC(F)F)CC[NH2+]CC1 86341295 573371504 /nfs/dbraw/zinc/37/15/04/573371504.db2.gz BLLRLKTWXDJPFX-UHFFFAOYSA-N 0 0 193.193 1.096 50 0 ADAARN C[C@@H]([NH3+])c1cnc2n1CCCC2 107160955 573388973 /nfs/dbraw/zinc/38/89/73/573388973.db2.gz WWXMOZKAIUCAJK-SSDOTTSWSA-N 0 0 165.240 1.239 50 0 ADAARN [NH3+][C@@H](CC(=O)[O-])C1CCCCCC1 83119378 573412507 /nfs/dbraw/zinc/41/25/07/573412507.db2.gz RIQGUMREMIWEEJ-VIFPVBQESA-N 0 0 185.267 1.759 50 0 ADAARN O=Cc1c[nH]c(C2CCC2)n1 83137452 573424931 /nfs/dbraw/zinc/42/49/31/573424931.db2.gz FOAPJFGZCBFZGS-UHFFFAOYSA-N 0 0 150.181 1.490 50 0 ADAARN COC(=O)c1ccc(F)cc1NC=O 83145350 573427156 /nfs/dbraw/zinc/42/71/56/573427156.db2.gz IATVHNQZKJRAQT-UHFFFAOYSA-N 0 0 197.165 1.181 50 0 ADAARN CC[C@@H](C)[C@@](C)([NH3+])CC(=O)[O-] 83312379 573469255 /nfs/dbraw/zinc/46/92/55/573469255.db2.gz JMLQXKJAKFYGIV-SVRRBLITSA-N 0 0 159.229 1.225 50 0 ADAARN O=C([O-])C1(CC[NH+]2CCCCC2)CC1 214905836 573509329 /nfs/dbraw/zinc/50/93/29/573509329.db2.gz GXYQIOKKUJGSLY-UHFFFAOYSA-N 0 0 197.278 1.727 50 0 ADAARN Cc1onc(C=O)c1Br 82390708 573584095 /nfs/dbraw/zinc/58/40/95/573584095.db2.gz UUHMROGRPOLRFB-UHFFFAOYSA-N 0 0 189.996 1.558 50 0 ADAARN c1cnn(-c2nc(C3CC3)ns2)c1 83675964 573586407 /nfs/dbraw/zinc/58/64/07/573586407.db2.gz UKJKQTXHDWVMTQ-UHFFFAOYSA-N 0 0 192.247 1.601 50 0 ADAARN OC[C@]1(c2ccccc2)CCCO1 224379981 573590674 /nfs/dbraw/zinc/59/06/74/573590674.db2.gz OQECMZVGOYNIPE-NSHDSACASA-N 0 0 178.231 1.685 50 0 ADAARN OC[C@@]1(c2ccccc2)CCCO1 224379938 573592170 /nfs/dbraw/zinc/59/21/70/573592170.db2.gz OQECMZVGOYNIPE-LLVKDONJSA-N 0 0 178.231 1.685 50 0 ADAARN CC[C@@H](C)[NH2+]C1CC(C(=O)[O-])C1 259123368 573602223 /nfs/dbraw/zinc/60/22/23/573602223.db2.gz CJXAXSYGMYVZAW-JECWYVHBSA-N 0 0 171.240 1.238 50 0 ADAARN O=Cc1cnc(C2CCOCC2)nc1 83719879 573607056 /nfs/dbraw/zinc/60/70/56/573607056.db2.gz CEUVQYYMZMISFL-UHFFFAOYSA-N 0 0 192.218 1.183 50 0 ADAARN Nc1cncc2c1CCC2 107454653 573610363 /nfs/dbraw/zinc/61/03/63/573610363.db2.gz YMKKBNKNXOHRDA-UHFFFAOYSA-N 0 0 134.182 1.153 50 0 ADAARN CCOC(=O)C1=C(O)CC[C@@H](CC)C1 43651386 573632236 /nfs/dbraw/zinc/63/22/36/573632236.db2.gz UQCWMCVHLWXKLU-BDAKNGLRSA-N 0 0 198.262 1.945 50 0 ADAARN CC1(C)CCC[C@@H]1CO 86869422 573663535 /nfs/dbraw/zinc/66/35/35/573663535.db2.gz PVZMTBODRMFVQJ-SSDOTTSWSA-N 0 0 128.215 1.805 50 0 ADAARN CC(C)(C)[NH2+]C1CC(C(=O)[O-])C1 259166102 573698148 /nfs/dbraw/zinc/69/81/48/573698148.db2.gz GIWNLGZLKIYSRY-UHFFFAOYSA-N 0 0 171.240 1.238 50 0 ADAARN Cc1noc2c1C(=O)CCC2 223490836 573744883 /nfs/dbraw/zinc/74/48/83/573744883.db2.gz DEZSTANIAZFVJI-UHFFFAOYSA-N 0 0 151.165 1.828 50 0 ADAARN C[C@@H]1Oc2c(ccc(F)c2F)C1=O 108810625 573807564 /nfs/dbraw/zinc/80/75/64/573807564.db2.gz PNTXTKMZVCYBLL-BYPYZUCNSA-N 0 0 184.141 1.928 50 0 ADAARN S=c1[nH]c2c([nH]1)COCC2 87200554 573830221 /nfs/dbraw/zinc/83/02/21/573830221.db2.gz UTPJWLLRJHLHGA-UHFFFAOYSA-N 0 0 156.210 1.145 50 0 ADAARN C=CC(=O)Nc1ccc(Cl)nc1 122846221 573830867 /nfs/dbraw/zinc/83/08/67/573830867.db2.gz HMYZCWXJOWWIQY-UHFFFAOYSA-N 0 0 182.610 1.860 50 0 ADAARN Nc1n[nH]cc1-c1ccc(F)cc1F 81018984 573927183 /nfs/dbraw/zinc/92/71/83/573927183.db2.gz YNHYVWKEFBJUAV-UHFFFAOYSA-N 0 0 195.172 1.937 50 0 ADAARN CCOC(=N)C(F)F 104470322 573995928 /nfs/dbraw/zinc/99/59/28/573995928.db2.gz HWLMPFHCNWKLLT-UHFFFAOYSA-N 0 0 123.102 1.265 50 0 ADAARN O=Cc1cn(C2CCCC2)nn1 85272112 574024049 /nfs/dbraw/zinc/02/40/49/574024049.db2.gz JGRGJCQERDSHFD-UHFFFAOYSA-N 0 0 165.196 1.206 50 0 ADAARN CC[C@@H]1CCC(=O)O1 4293904 517781649 /nfs/dbraw/zinc/78/16/49/517781649.db2.gz JBFHTYHTHYHCDJ-RXMQYKEDSA-N 0 0 114.144 1.102 50 0 endogenous,in-man ADAARN C[C@H](O)CCc1cccnc1 62153415 518183616 /nfs/dbraw/zinc/18/36/16/518183616.db2.gz HZECSUSPMAVEFQ-QMMMGPOBSA-N 0 0 151.209 1.395 50 0 ADAARN Cc1c(C=O)c(C=O)c(C)n1C 12172584 518185906 /nfs/dbraw/zinc/18/59/06/518185906.db2.gz OWBSCTATQQJLAP-UHFFFAOYSA-N 0 0 165.192 1.267 50 0 in-vitro ADAARN Cc1ccc(C[C@@H]([NH3+])CC(=O)[O-])cc1 2385825 518188919 /nfs/dbraw/zinc/18/89/19/518188919.db2.gz OCNPVFDANAYUCR-SNVBAGLBSA-N 0 0 193.246 1.340 50 0 ADAARN Cc1ccc(Cl)cc1-n1cnnn1 207927 518189004 /nfs/dbraw/zinc/18/90/04/518189004.db2.gz JEGWOORYNSFOPC-UHFFFAOYSA-N 0 0 194.625 1.624 50 0 ADAARN Cc1occc1[S@](C)(=N)=O 521399671 518194446 /nfs/dbraw/zinc/19/44/46/518194446.db2.gz DOCNAESLZRGJHL-SNVBAGLBSA-N 0 0 159.210 1.623 50 0 ADAARN O=Cc1cnc2cccnc2c1 66054279 518202667 /nfs/dbraw/zinc/20/26/67/518202667.db2.gz MAOABMVKXVXKFA-UHFFFAOYSA-N 0 0 158.160 1.442 50 0 in-vitro ADAARN Brc1cccn2nncc12 82384692 518226808 /nfs/dbraw/zinc/22/68/08/518226808.db2.gz UZDMZVBQKJGPKE-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN Brc1cnc2cncn2c1 237971905 518230405 /nfs/dbraw/zinc/23/04/05/518230405.db2.gz QNKITFQPFNXSLV-UHFFFAOYSA-N 0 0 198.023 1.492 50 0 ADAARN CC(=O)c1ccc(C=O)s1 2566479 518330511 /nfs/dbraw/zinc/33/05/11/518330511.db2.gz ISGDPVVLVWQENT-UHFFFAOYSA-N 0 0 154.190 1.763 50 0 in-vitro ADAARN C=CC(=O)NC[C@@H]1CCCS1 87668034 518680901 /nfs/dbraw/zinc/68/09/01/518680901.db2.gz WGZLQYFLZRYESC-ZETCQYMHSA-N 0 0 171.265 1.184 50 0 ADAARN C=CC(=O)NC[C@H]1CCCS1 87668035 518680912 /nfs/dbraw/zinc/68/09/12/518680912.db2.gz WGZLQYFLZRYESC-SSDOTTSWSA-N 0 0 171.265 1.184 50 0 ADAARN CC(C)(C)OC(=O)c1ccc(N)nc1 63216589 518858375 /nfs/dbraw/zinc/85/83/75/518858375.db2.gz HDKKGUCSENOBHD-UHFFFAOYSA-N 0 0 194.234 1.619 50 0 in-vitro ADAARN CC(C)(C)c1cc(C[NH3+])c(C(=O)[O-])o1 4475850 518996679 /nfs/dbraw/zinc/99/66/79/518996679.db2.gz KUFIAZNIYKWTCJ-UHFFFAOYSA-N 0 0 197.234 1.734 50 0 ADAARN CC(C)(C)n1cnc(-n2ccnn2)c1 407947212 519168130 /nfs/dbraw/zinc/16/81/30/519168130.db2.gz TYGNLDCFJWSIMJ-UHFFFAOYSA-N 0 0 191.238 1.219 50 0 ADAARN CC(=O)N1C[C@@H](C)Oc2ccccc21 71405240 519635056 /nfs/dbraw/zinc/63/50/56/519635056.db2.gz FJSMUNNRYXPDCA-MRVPVSSYSA-N 0 0 191.230 1.820 50 0 ADAARN CC(=O)N1C[C@H](C)Oc2ccccc21 71405241 519635789 /nfs/dbraw/zinc/63/57/89/519635789.db2.gz FJSMUNNRYXPDCA-QMMMGPOBSA-N 0 0 191.230 1.820 50 0 ADAARN CC(=O)N1Cc2ccccc2C[C@@H]1C 74910227 519637947 /nfs/dbraw/zinc/63/79/47/519637947.db2.gz NJYOZPPQGIEZKG-VIFPVBQESA-N 0 0 189.258 1.980 50 0 ADAARN CC(C)Oc1cc(Cl)nc(N)n1 40457262 519778057 /nfs/dbraw/zinc/77/80/57/519778057.db2.gz ARASNEQOASNLGD-UHFFFAOYSA-N 0 0 187.630 1.499 50 0 in-vitro ADAARN CC(C)[S@@](=O)c1cnns1 4434397 519830257 /nfs/dbraw/zinc/83/02/57/519830257.db2.gz KDHKIGQTVUINRZ-JTQLQIEISA-N 0 0 176.266 1.054 50 0 ADAARN CCCCCC(=O)CC1OCCO1 85652277 519922616 /nfs/dbraw/zinc/92/26/16/519922616.db2.gz IDYOSFSVYKVVLN-UHFFFAOYSA-N 0 0 186.251 1.899 50 0 ADAARN CC(C)n1cccc1C=O 4476162 520018585 /nfs/dbraw/zinc/01/85/85/520018585.db2.gz UOQYIUGOKYHBSM-UHFFFAOYSA-N 0 0 137.182 1.882 50 0 in-vitro ADAARN CC(CO)(CO)c1ccccc1F 86371381 520152552 /nfs/dbraw/zinc/15/25/52/520152552.db2.gz NKNGZRLGRDGRQF-UHFFFAOYSA-N 0 0 184.210 1.068 50 0 in-vitro ADAARN CCCS/C=C\C(=O)OC 166013747 520547229 /nfs/dbraw/zinc/54/72/29/520547229.db2.gz PFDBCMOLFGDPTM-XQRVVYSFSA-N 0 0 160.238 1.816 50 0 ADAARN CC1(C)[C@@H](CO)C1(F)F 238206471 520629595 /nfs/dbraw/zinc/62/95/95/520629595.db2.gz ATLLUQOQTZGXPK-SCSAIBSYSA-N 0 0 136.141 1.270 50 0 ADAARN Cc1ccccc1[C@H](C)c1nn[nH]n1 95214120 629711237 /nfs/dbraw/zinc/71/12/37/629711237.db2.gz VQDMROGSWYYPNK-QMMMGPOBSA-N 0 0 188.234 1.660 50 0 ADAARN Cc1ccc(Cc2nn[nH]n2)s1 95342584 629715636 /nfs/dbraw/zinc/71/56/36/629715636.db2.gz RJZHKZMENJCBGK-UHFFFAOYSA-N 0 0 180.236 1.160 50 0 ADAARN CCN(CC)Cc1csc(N)n1 9118008 520762993 /nfs/dbraw/zinc/76/29/93/520762993.db2.gz DKOQMAIYIUCEEJ-UHFFFAOYSA-N 0 0 185.296 1.567 50 0 ADAARN CCOC(=O)C=C(C)c1cc[nH]n1 757192628 629726959 /nfs/dbraw/zinc/72/69/59/629726959.db2.gz YBUOKTSAUYKQIV-SREVYHEPSA-N 0 0 180.207 1.376 50 0 ADAARN Nc1cc(OCCF)c(F)cc1F 307341852 629764403 /nfs/dbraw/zinc/76/44/03/629764403.db2.gz VMOYSEPCKDIZCX-UHFFFAOYSA-N 0 0 191.152 1.895 50 0 ADAARN OCC(F)=C1CCC1 196503795 629817896 /nfs/dbraw/zinc/81/78/96/629817896.db2.gz ADPFDKZICUCPOU-UHFFFAOYSA-N 0 0 116.135 1.386 50 0 ADAARN CCCCN(C)C#N 146461017 629879369 /nfs/dbraw/zinc/87/93/69/629879369.db2.gz VLRMFQDUMPBVOC-UHFFFAOYSA-N 0 0 112.176 1.199 50 0 ADAARN CCCC[C@@H]([NH3+])CCC(=O)[O-] 2896157 629891339 /nfs/dbraw/zinc/89/13/39/629891339.db2.gz BHHSNENRHJXQQX-SSDOTTSWSA-N 0 0 159.229 1.369 50 0 ADAARN Brc1cn(C2CC2)nn1 238036395 629893009 /nfs/dbraw/zinc/89/30/09/629893009.db2.gz SXOIDOPBRYHMQI-UHFFFAOYSA-N 0 0 188.028 1.376 50 0 ADAARN CC1=C(C)N2CCN=C2S1 3014802 629893023 /nfs/dbraw/zinc/89/30/23/629893023.db2.gz CXHXSOSIVOMQAA-UHFFFAOYSA-N 0 0 154.238 1.656 50 0 ADAARN CC(C)CO[P@](C)(=O)C(N)=O 3175834 629916982 /nfs/dbraw/zinc/91/69/82/629916982.db2.gz XCVYBEDGBAKJNH-NSHDSACASA-N 0 0 179.156 1.646 50 0 ADAARN COCP(=O)(COC)COC 3165251 629917267 /nfs/dbraw/zinc/91/72/67/629917267.db2.gz PUBHKHFGTDBCGY-UHFFFAOYSA-N 0 0 182.156 1.161 50 0 ADAARN CC(C)CO[P@@](C)(=O)C(N)=O 3175836 629917409 /nfs/dbraw/zinc/91/74/09/629917409.db2.gz XCVYBEDGBAKJNH-LLVKDONJSA-N 0 0 179.156 1.646 50 0 ADAARN O=Cc1ccn(C2CCCC2)n1 122513402 629956540 /nfs/dbraw/zinc/95/65/40/629956540.db2.gz AYTYPXNBKQOEFR-UHFFFAOYSA-N 0 0 164.208 1.811 50 0 ADAARN CCOC(=O)N=c1[nH]ccs1 1673403 520998306 /nfs/dbraw/zinc/99/83/06/520998306.db2.gz UGOCIZBVCIURJA-UHFFFAOYSA-N 0 0 172.209 1.712 50 0 ADAARN CC1CCN(c2cc(N)ncn2)CC1 72192626 521036978 /nfs/dbraw/zinc/03/69/78/521036978.db2.gz WHIMDZMLOFUDCF-UHFFFAOYSA-N 0 0 192.266 1.295 50 0 ADAARN CCC(=O)c1ccc(OC)cn1 156684321 521245294 /nfs/dbraw/zinc/24/52/94/521245294.db2.gz JRLHWZAIPCZJKU-UHFFFAOYSA-N 0 0 165.192 1.683 50 0 in-vitro ADAARN CCOC(=O)c1cc(F)ccc1O 15446181 521435104 /nfs/dbraw/zinc/43/51/04/521435104.db2.gz UBKHMRMAZCHHDV-UHFFFAOYSA-N 0 0 184.166 1.708 50 0 ADAARN CCOC(=O)c1cc2c([nH]1)CCOC2 168663169 521449156 /nfs/dbraw/zinc/44/91/56/521449156.db2.gz IAKGAUXLXMOGDP-UHFFFAOYSA-N 0 0 195.218 1.264 50 0 ADAARN CCOC(=O)c1nc([C@H]2C[C@H]2C)no1 83805861 521598945 /nfs/dbraw/zinc/59/89/45/521598945.db2.gz BHHUSDMKIWYJKU-RITPCOANSA-N 0 0 196.206 1.370 50 0 ADAARN CCOC(=O)c1nc([C@H]2C[C@@H]2C)no1 83805857 521599157 /nfs/dbraw/zinc/59/91/57/521599157.db2.gz BHHUSDMKIWYJKU-WDSKDSINSA-N 0 0 196.206 1.370 50 0 ADAARN CCOC(=O)c1nc([C@@H]2C[C@@H]2C)no1 83805855 521599186 /nfs/dbraw/zinc/59/91/86/521599186.db2.gz BHHUSDMKIWYJKU-NTSWFWBYSA-N 0 0 196.206 1.370 50 0 ADAARN CCOC(=O)c1nc([C@@H]2C[C@H]2C)no1 83805859 521599242 /nfs/dbraw/zinc/59/92/42/521599242.db2.gz BHHUSDMKIWYJKU-PHDIDXHHSA-N 0 0 196.206 1.370 50 0 ADAARN CCOC(CC(N)=S)OCC 228944242 521628628 /nfs/dbraw/zinc/62/86/28/521628628.db2.gz BZABVZOANCFYCQ-UHFFFAOYSA-N 0 0 177.269 1.062 50 0 ADAARN COc1c(F)cccc1NN 90515759 521862948 /nfs/dbraw/zinc/86/29/48/521862948.db2.gz DBHAOGYSIMIUDS-UHFFFAOYSA-N 0 0 156.160 1.120 50 0 ADAARN COC(=O)c1cc(F)ccc1OC 15446177 521869786 /nfs/dbraw/zinc/86/97/86/521869786.db2.gz WZYOZIRZLTZSNJ-UHFFFAOYSA-N 0 0 184.166 1.621 50 0 in-vitro ADAARN COC(=O)c1cc(NN)ccc1C 238370810 521895770 /nfs/dbraw/zinc/89/57/70/521895770.db2.gz VDNPPVXSDKMVEL-UHFFFAOYSA-N 0 0 180.207 1.067 50 0 ADAARN CC[C@@H](C)C(=O)N[C@]1(C)CCOC1 95440530 521921498 /nfs/dbraw/zinc/92/14/98/521921498.db2.gz MTTDNJLRZIXQPM-PSASIEDQSA-N 0 0 185.267 1.328 50 0 ADAARN COC(=O)c1cc2[nH]cccc-2n1 15446286 521924836 /nfs/dbraw/zinc/92/48/36/521924836.db2.gz BXBHZLHTTHMUTG-UHFFFAOYSA-N 0 0 176.175 1.350 50 0 ADAARN COC(=O)c1ccc(F)c(C)c1 15446204 522065987 /nfs/dbraw/zinc/06/59/87/522065987.db2.gz OCDIFIYFPFLAOU-UHFFFAOYSA-N 0 0 168.167 1.921 50 0 in-vitro ADAARN C[NH2+]Cc1cc(C(=O)[O-])c(C)o1 222258824 522103358 /nfs/dbraw/zinc/10/33/58/522103358.db2.gz UZYWELXQLGKQIR-UHFFFAOYSA-N 0 0 169.180 1.006 50 0 ADAARN COC(=O)c1ccc(=O)[nH]c1Cl 307302849 522138663 /nfs/dbraw/zinc/13/86/63/522138663.db2.gz NZQFWBKMHDTZNM-UHFFFAOYSA-N 0 0 187.582 1.227 50 0 ADAARN COC(=O)c1ccc2c(n1)CCCN2 306634379 522185373 /nfs/dbraw/zinc/18/53/73/522185373.db2.gz VLRDCSSYGUUCMF-UHFFFAOYSA-N 0 0 192.218 1.226 50 0 in-vitro ADAARN COC(=O)c1cn(C2CC2)cn1 228908500 522308908 /nfs/dbraw/zinc/30/89/08/522308908.db2.gz NRYPAFHGMRIZEL-UHFFFAOYSA-N 0 0 166.180 1.005 50 0 in-vitro ADAARN CNc1c(N)cccc1C(=O)OC 117987607 522546816 /nfs/dbraw/zinc/54/68/16/522546816.db2.gz DYEWVWBFGKVSRC-UHFFFAOYSA-N 0 0 180.207 1.097 50 0 in-vitro ADAARN COc1cc(Cl)nc(CO)c1 137979534 522560379 /nfs/dbraw/zinc/56/03/79/522560379.db2.gz HZMTYOPQFBAVBI-UHFFFAOYSA-N 0 0 173.599 1.236 50 0 in-vitro ADAARN COC1(C(C)=O)CCCCC1 84253412 522563109 /nfs/dbraw/zinc/56/31/09/522563109.db2.gz ISEJUKAXHIUTME-UHFFFAOYSA-N 0 0 156.225 1.925 50 0 in-vitro ADAARN COC1(C(C)=O)CCCC1 84253410 522563955 /nfs/dbraw/zinc/56/39/55/522563955.db2.gz PUSDRNOYYGEAPY-UHFFFAOYSA-N 0 0 142.198 1.535 50 0 ADAARN CNc1ccc(N2CCOCC2)cc1 34742762 522631191 /nfs/dbraw/zinc/63/11/91/522631191.db2.gz LCPCCZIHDCGBGU-UHFFFAOYSA-N 0 0 192.262 1.565 50 0 in-vitro ADAARN CNc1cnc(Cl)cn1 220207647 522675219 /nfs/dbraw/zinc/67/52/19/522675219.db2.gz YLBICWXKLMCCHS-UHFFFAOYSA-N 0 0 143.577 1.172 50 0 ADAARN COC(=O)/C=C/c1cccc(C)n1 216433663 522743346 /nfs/dbraw/zinc/74/33/46/522743346.db2.gz RERVJXIHGQMDCR-VOTSOKGWSA-N 0 0 177.203 1.576 50 0 in-vitro ADAARN COc1cc(O)c(F)cc1OC 149568903 522780727 /nfs/dbraw/zinc/78/07/27/522780727.db2.gz JDUSBXZLEPFCHK-UHFFFAOYSA-N 0 0 172.155 1.549 50 0 in-vitro ADAARN COC(=O)C1(C(C)(F)F)CC1 260440601 522817183 /nfs/dbraw/zinc/81/71/83/522817183.db2.gz DMWOQQQHODSPBW-UHFFFAOYSA-N 0 0 164.151 1.595 50 0 ADAARN COC(=O)C1=C(C)N(C(C)C)CC1 306622916 522865872 /nfs/dbraw/zinc/86/58/72/522865872.db2.gz BEHXBZVNQAYCKW-UHFFFAOYSA-N 0 0 183.251 1.548 50 0 ADAARN CCc1nsc(Br)n1 83141746 522960685 /nfs/dbraw/zinc/96/06/85/522960685.db2.gz BCJRSKLUHYJWCD-UHFFFAOYSA-N 0 0 193.069 1.863 50 0 ADAARN CCn1c(N)nc2cccnc21 82583534 523209799 /nfs/dbraw/zinc/20/97/99/523209799.db2.gz XJMMDEAXMWKQMW-UHFFFAOYSA-N 0 0 162.196 1.033 50 0 in-vitro ADAARN CON(C)C(=O)CCC(F)(F)F 84123916 523287599 /nfs/dbraw/zinc/28/75/99/523287599.db2.gz JEEVBVUBTKMYBT-UHFFFAOYSA-N 0 0 185.145 1.349 50 0 ADAARN COC(=O)C[C@@H]1Cc2ccccc2N1 34061149 523308204 /nfs/dbraw/zinc/30/82/04/523308204.db2.gz IAINXEYLEMFBPF-VIFPVBQESA-N 0 0 191.230 1.586 50 0 ADAARN CC[C@@H]1CC[C@@H](C)NC1=O 307601223 523354165 /nfs/dbraw/zinc/35/41/65/523354165.db2.gz RXTOBTRQQPIIFE-RNFRBKRXSA-N 0 0 141.214 1.311 50 0 ADAARN COC(=O)C[C@H]1Cc2ccccc2N1 34061150 523360813 /nfs/dbraw/zinc/36/08/13/523360813.db2.gz IAINXEYLEMFBPF-SECBINFHSA-N 0 0 191.230 1.586 50 0 ADAARN COC(=O)Cc1ccc(C)o1 34179381 523364509 /nfs/dbraw/zinc/36/45/09/523364509.db2.gz LTOMLWLBUMAZCH-UHFFFAOYSA-N 0 0 154.165 1.304 50 0 in-vitro ADAARN COC(=O)Cc1ccc(C=O)cc1 85210735 523365189 /nfs/dbraw/zinc/36/51/89/523365189.db2.gz YPJYQGMVBYQTTA-UHFFFAOYSA-N 0 0 178.187 1.215 50 0 in-vitro ADAARN CC[C@@H]1CC[C@H](C)NC1=O 307601221 523369307 /nfs/dbraw/zinc/36/93/07/523369307.db2.gz RXTOBTRQQPIIFE-NKWVEPMBSA-N 0 0 141.214 1.311 50 0 ADAARN CC[C@H]1Oc2ccccc2NC1=O 4475797 523422524 /nfs/dbraw/zinc/42/25/24/523422524.db2.gz YQXGFJCQBYVUCA-MRVPVSSYSA-N 0 0 177.203 1.796 50 0 in-vitro ADAARN COC(=O)[C@@H](CC(C)C)n1ccnc1 259911427 523569493 /nfs/dbraw/zinc/56/94/93/523569493.db2.gz ZBAXVWGOMYPZGG-SECBINFHSA-N 0 0 196.250 1.643 50 0 ADAARN CC[C@@H]1Oc2ccccc2NC1=O 4475798 523606877 /nfs/dbraw/zinc/60/68/77/523606877.db2.gz YQXGFJCQBYVUCA-QMMMGPOBSA-N 0 0 177.203 1.796 50 0 in-vitro ADAARN CCn1ncc(-c2cc(N)n[nH]2)c1C 9096245 523688297 /nfs/dbraw/zinc/68/82/97/523688297.db2.gz DLTSMRXZVGQMCC-UHFFFAOYSA-N 0 0 191.238 1.184 50 0 in-vitro ADAARN CN1C(=O)CNc2cc(Cl)ccc21 76890391 523694219 /nfs/dbraw/zinc/69/42/19/523694219.db2.gz KCCDAWOBCMZDBX-UHFFFAOYSA-N 0 0 196.637 1.728 50 0 ADAARN CN1C(=O)COc2cc(Cl)ccc21 84769873 523695869 /nfs/dbraw/zinc/69/58/69/523695869.db2.gz MWJQKDMTYNAQDK-UHFFFAOYSA-N 0 0 197.621 1.695 50 0 ADAARN CN1C(=O)COc2ccc(F)cc21 62520097 523695960 /nfs/dbraw/zinc/69/59/60/523695960.db2.gz RUJLVTDBNLWGNZ-UHFFFAOYSA-N 0 0 181.166 1.181 50 0 ADAARN CN1CC(=O)Nc2cc(F)ccc21 71790332 523744738 /nfs/dbraw/zinc/74/47/38/523744738.db2.gz JLHJQEALGKKBER-UHFFFAOYSA-N 0 0 180.182 1.214 50 0 in-vitro ADAARN CN1CC(=O)Nc2ccc(Cl)nc21 82164404 523744834 /nfs/dbraw/zinc/74/48/34/523744834.db2.gz XWNWOOKEOAQUGP-UHFFFAOYSA-N 0 0 197.625 1.123 50 0 ADAARN CN1CC(=O)Nc2ccc(Cl)cc21 149465380 523744928 /nfs/dbraw/zinc/74/49/28/523744928.db2.gz HGXFHMPBEFCECY-UHFFFAOYSA-N 0 0 196.637 1.728 50 0 ADAARN CN1CC(=O)Nc2cc(Cl)ccc21 72266581 523745479 /nfs/dbraw/zinc/74/54/79/523745479.db2.gz XTCKGSDBRKNEIS-UHFFFAOYSA-N 0 0 196.637 1.728 50 0 in-vitro ADAARN CN1CC(=O)Oc2ccccc21 140922411 523745651 /nfs/dbraw/zinc/74/56/51/523745651.db2.gz QUCLYAXKXXTPSY-UHFFFAOYSA-N 0 0 163.176 1.042 50 0 ADAARN COC(=O)[C@@H]1Cc2ccccc2CO1 138843868 523808442 /nfs/dbraw/zinc/80/84/42/523808442.db2.gz IUKJDSZBRPJUGP-JTQLQIEISA-N 0 0 192.214 1.301 50 0 in-vitro ADAARN CC(C)c1c[nH]ccc1=O 95710478 630020033 /nfs/dbraw/zinc/02/00/33/630020033.db2.gz COXRUNMERNYQGB-UHFFFAOYSA-N 0 0 137.182 1.498 50 0 ADAARN C[NH+]1CCC(C2(C(=O)[O-])CC2)CC1 82393904 630038140 /nfs/dbraw/zinc/03/81/40/630038140.db2.gz NQWIWCHTGXETKI-UHFFFAOYSA-N 0 0 183.251 1.193 50 0 ADAARN CCCCSC[C@H](O)COCC 2875089 630039035 /nfs/dbraw/zinc/03/90/35/630039035.db2.gz JJFVINIJIFAVCI-SECBINFHSA-N 0 0 192.324 1.917 50 0 ADAARN O=Cc1cc(C(F)F)on1 211824132 630050882 /nfs/dbraw/zinc/05/08/82/630050882.db2.gz RYNLNHNNTSWGTC-UHFFFAOYSA-N 0 0 147.080 1.425 50 0 ADAARN O=C1OCC[C@@H]1C[C@@H]1CCCC[C@H]1O 286622 630052883 /nfs/dbraw/zinc/05/28/83/630052883.db2.gz WRGWBULJICLLIS-IVZWLZJFSA-N 0 0 198.262 1.491 50 0 ADAARN O=C1OCC[C@@H]1C[C@H]1CCCC[C@H]1O 12379038 630053954 /nfs/dbraw/zinc/05/39/54/630053954.db2.gz WRGWBULJICLLIS-OPRDCNLKSA-N 0 0 198.262 1.491 50 0 ADAARN CCC[N@H+](C)C1CC(C(=O)[O-])C1 260275310 630055262 /nfs/dbraw/zinc/05/52/62/630055262.db2.gz XQSYWPFNVHXUSC-UHFFFAOYSA-N 0 0 171.240 1.191 50 0 ADAARN Cc1ccc([C@H](C)c2nn[nH]n2)cc1 95212357 630058384 /nfs/dbraw/zinc/05/83/84/630058384.db2.gz CCGWSBIUDOKMIK-QMMMGPOBSA-N 0 0 188.234 1.660 50 0 ADAARN COCc1cccc(-c2nn[nH]n2)c1 95190842 630058899 /nfs/dbraw/zinc/05/88/99/630058899.db2.gz DBAQMGLAPPPOPP-UHFFFAOYSA-N 0 0 190.206 1.013 50 0 ADAARN C[C@H](c1nn[nH]n1)c1cccs1 95135333 630059092 /nfs/dbraw/zinc/05/90/92/630059092.db2.gz PCNXHAODAXHAAT-YFKPBYRVSA-N 0 0 180.236 1.413 50 0 ADAARN Cc1ccc([C@@H](C)c2nn[nH]n2)cc1 95212356 630059391 /nfs/dbraw/zinc/05/93/91/630059391.db2.gz CCGWSBIUDOKMIK-MRVPVSSYSA-N 0 0 188.234 1.660 50 0 ADAARN Cc1ccccc1[C@@H](C)c1nn[nH]n1 95214119 630059687 /nfs/dbraw/zinc/05/96/87/630059687.db2.gz VQDMROGSWYYPNK-MRVPVSSYSA-N 0 0 188.234 1.660 50 0 ADAARN C[C@@H](c1nn[nH]n1)c1cccs1 95135336 630059709 /nfs/dbraw/zinc/05/97/09/630059709.db2.gz PCNXHAODAXHAAT-RXMQYKEDSA-N 0 0 180.236 1.413 50 0 ADAARN CC1=CC=CC(c2nnn[n-]2)C1=[NH2+] 95213925 630059938 /nfs/dbraw/zinc/05/99/38/630059938.db2.gz PHOHLVYWEDSLIR-UHFFFAOYSA-N 0 0 175.195 1.209 50 0 ADAARN CCc1nc(C(F)F)cc(=O)[nH]1 958528740 630064842 /nfs/dbraw/zinc/06/48/42/630064842.db2.gz UAFFRPMPYASYEU-UHFFFAOYSA-N 0 0 174.150 1.682 50 0 ADAARN CCc1ccc(COC(C)=O)nc1 34276341 630076375 /nfs/dbraw/zinc/07/63/75/630076375.db2.gz RRIYNYAKRPUOBF-UHFFFAOYSA-N 0 0 179.219 1.707 50 0 ADAARN CN1CCNc2c(F)cccc21 82403054 523932590 /nfs/dbraw/zinc/93/25/90/523932590.db2.gz PKPYNOOUWCCRRP-UHFFFAOYSA-N 0 0 166.199 1.687 50 0 ADAARN CN1CCNc2ccc(F)cc21 71790750 523932691 /nfs/dbraw/zinc/93/26/91/523932691.db2.gz OKDVTYCZSDCCHA-UHFFFAOYSA-N 0 0 166.199 1.687 50 0 in-vitro ADAARN CN1CCNc2ccc(O)cc21 82404292 523932977 /nfs/dbraw/zinc/93/29/77/523932977.db2.gz ZSVZBBOYCJOHDR-UHFFFAOYSA-N 0 0 164.208 1.254 50 0 ADAARN CN1CCNc2cc(F)ccc21 71790367 523933223 /nfs/dbraw/zinc/93/32/23/523933223.db2.gz DXIZWPSUAKANDM-UHFFFAOYSA-N 0 0 166.199 1.687 50 0 in-vitro ADAARN O=C(NC1=NCCS1)C1CCC1 306443846 630111575 /nfs/dbraw/zinc/11/15/75/630111575.db2.gz NUMCMLMVPGUITI-UHFFFAOYSA-N 0 0 184.264 1.006 50 0 ADAARN CN1CCOc2c(N)cccc21 62498534 523953484 /nfs/dbraw/zinc/95/34/84/523953484.db2.gz QNXQBHHHKHBBKT-UHFFFAOYSA-N 0 0 164.208 1.097 50 0 ADAARN CN1CCOc2ccc(F)cc21 62498547 523954184 /nfs/dbraw/zinc/95/41/84/523954184.db2.gz YWVQRAMUUJKKBA-UHFFFAOYSA-N 0 0 167.183 1.654 50 0 ADAARN CN1CCOc2cccc(N)c21 71477291 523956061 /nfs/dbraw/zinc/95/60/61/523956061.db2.gz XPAGSUWRLQZFMD-UHFFFAOYSA-N 0 0 164.208 1.097 50 0 ADAARN Cc1ccc(CO)nc1F 306816670 630134201 /nfs/dbraw/zinc/13/42/01/630134201.db2.gz CBVUOEPYGTZBPO-UHFFFAOYSA-N 0 0 141.145 1.021 50 0 ADAARN CCc1ccc(O)c(C(=O)OC)c1 38856457 523999452 /nfs/dbraw/zinc/99/94/52/523999452.db2.gz UYQRNNVMBJNSFD-UHFFFAOYSA-N 0 0 180.203 1.741 50 0 in-vitro ADAARN CN1Cc2cc(N)ccc2N(C)C1=O 20439633 524027513 /nfs/dbraw/zinc/02/75/13/524027513.db2.gz PLAPIGUFVSEGFT-UHFFFAOYSA-N 0 0 191.234 1.270 50 0 in-vitro ADAARN CCNC(=O)c1ccccc1C=O 165824036 630206575 /nfs/dbraw/zinc/20/65/75/630206575.db2.gz QIMQVEPRFJJEJN-UHFFFAOYSA-N 0 0 177.203 1.249 50 0 ADAARN O=C(Oc1ccccc1)[C@@H]1CCCO1 232584322 630206780 /nfs/dbraw/zinc/20/67/80/630206780.db2.gz FFACSENHYLWWQR-JTQLQIEISA-N 0 0 192.214 1.771 50 0 ADAARN CN(C)C(=O)c1cccc(F)c1F 54189034 524028532 /nfs/dbraw/zinc/02/85/32/524028532.db2.gz OKKUWTBMQNBGKH-UHFFFAOYSA-N 0 0 185.173 1.667 50 0 ADAARN CC1(C)CC[C@H](F)C1=O 950757418 630210224 /nfs/dbraw/zinc/21/02/24/630210224.db2.gz APSXXQAHSABFPB-YFKPBYRVSA-N 0 0 130.162 1.714 50 0 ADAARN COC(=O)[C@H]1CCC[C@H](C(C)(C)C)N1 950757405 630211028 /nfs/dbraw/zinc/21/10/28/630211028.db2.gz ZIJLSAZUBWLKRL-RKDXNWHRSA-N 0 0 199.294 1.716 50 0 ADAARN COC(=O)[C@H]1CCC[C@@H](C(C)(C)C)N1 950757402 630211277 /nfs/dbraw/zinc/21/12/77/630211277.db2.gz ZIJLSAZUBWLKRL-BDAKNGLRSA-N 0 0 199.294 1.716 50 0 ADAARN COC(=O)[C@@H]1CCC[C@H](C(C)(C)C)N1 950757403 630212022 /nfs/dbraw/zinc/21/20/22/630212022.db2.gz ZIJLSAZUBWLKRL-DTWKUNHWSA-N 0 0 199.294 1.716 50 0 ADAARN CC1(C)CC[C@@H](F)C1=O 950757417 630212222 /nfs/dbraw/zinc/21/22/22/630212222.db2.gz APSXXQAHSABFPB-RXMQYKEDSA-N 0 0 130.162 1.714 50 0 ADAARN COC(=O)[C@@H]1CCC[C@@H](C(C)(C)C)N1 950757404 630212346 /nfs/dbraw/zinc/21/23/46/630212346.db2.gz ZIJLSAZUBWLKRL-IUCAKERBSA-N 0 0 199.294 1.716 50 0 ADAARN CN1C(=O)CCc2ccc(F)cc21 81217923 524032144 /nfs/dbraw/zinc/03/21/44/524032144.db2.gz ZHZRLOXSTPINQH-UHFFFAOYSA-N 0 0 179.194 1.735 50 0 ADAARN CN1C(=O)CCc2cc(C=O)ccc21 69803393 524032301 /nfs/dbraw/zinc/03/23/01/524032301.db2.gz CWISRZZNBDVBIW-UHFFFAOYSA-N 0 0 189.214 1.408 50 0 in-vitro ADAARN CN1C(=O)CCc2cc(O)ccc21 82587840 524032508 /nfs/dbraw/zinc/03/25/08/524032508.db2.gz XCXDDKNPUFGHKD-UHFFFAOYSA-N 0 0 177.203 1.301 50 0 ADAARN C[NH+](C)C12CCC(C(=O)[O-])(CC1)CC2 238321456 524038053 /nfs/dbraw/zinc/03/80/53/524038053.db2.gz BZUQEBLDGGPFQE-UHFFFAOYSA-N 0 0 197.278 1.726 50 0 ADAARN COc1ccc(CNC(=O)S)cc1 258645051 524062154 /nfs/dbraw/zinc/06/21/54/524062154.db2.gz GLORBUUFOZCLKC-UHFFFAOYSA-N 0 0 197.259 1.835 50 0 ADAARN CNC(=O)Oc1noc(C)c1C 238302642 524080316 /nfs/dbraw/zinc/08/03/16/524080316.db2.gz QXLHLIHPXLVPDA-UHFFFAOYSA-N 0 0 170.168 1.010 50 0 ADAARN Cc1cccc(-n2cnc(=O)[nH]2)c1 2523428 524145199 /nfs/dbraw/zinc/14/51/99/524145199.db2.gz MJVPLBYZTYTZRZ-UHFFFAOYSA-N 0 0 175.191 1.281 50 0 ADAARN COc1ccc(Cl)c2c1NC(=O)C2 83138059 524189545 /nfs/dbraw/zinc/18/95/45/524189545.db2.gz CWZZAEACOXJXFW-UHFFFAOYSA-N 0 0 197.621 1.843 50 0 ADAARN Cc1cc(C(=O)[O-])cc(NC2CC2)[nH+]1 84453285 524191145 /nfs/dbraw/zinc/19/11/45/524191145.db2.gz HIXCGWMBQNSEKG-UHFFFAOYSA-N 0 0 192.218 1.663 50 0 ADAARN Cc1cc(C(F)(F)F)cc(CO)n1 149443055 524200555 /nfs/dbraw/zinc/20/05/55/524200555.db2.gz IXQXKVJAILGPRQ-UHFFFAOYSA-N 0 0 191.152 1.901 50 0 ADAARN O=C(Oc1ccccc1)[C@H]1CCCO1 232584349 630749057 /nfs/dbraw/zinc/74/90/57/630749057.db2.gz FFACSENHYLWWQR-SNVBAGLBSA-N 0 0 192.214 1.771 50 0 ADAARN CCC(=O)CCCn1cccn1 232912332 630805894 /nfs/dbraw/zinc/80/58/94/630805894.db2.gz MIIKFQJLYVRPMT-UHFFFAOYSA-N 0 0 166.224 1.642 50 0 ADAARN CCn1nc(Br)nc1C 238305277 630831575 /nfs/dbraw/zinc/83/15/75/630831575.db2.gz ZPZHZSALQRZLJF-UHFFFAOYSA-N 0 0 190.044 1.369 50 0 ADAARN COCC/C=C\C1CC1 222339952 630836426 /nfs/dbraw/zinc/83/64/26/630836426.db2.gz FMSYZLUJNXUPFW-RQOWECAXSA-N 0 0 126.199 1.989 50 0 ADAARN CCOC(=O)[C@@H]1O[C@@]12CCC[C@@H](C)C2 227528801 630837415 /nfs/dbraw/zinc/83/74/15/630837415.db2.gz HSSYKKITNXXOMP-WCABBAIRSA-N 0 0 198.262 1.897 50 0 ADAARN CSCc1cccnc1 33865204 630858462 /nfs/dbraw/zinc/85/84/62/630858462.db2.gz DMBKVOYJOGETRJ-UHFFFAOYSA-N 0 0 139.223 1.945 50 0 ADAARN COCCC1(CO)CCC1 85036928 630858536 /nfs/dbraw/zinc/85/85/36/630858536.db2.gz CMGPXEZWLKYKLN-UHFFFAOYSA-N 0 0 144.214 1.186 50 0 ADAARN CCn1[nH]c(=O)cc1C(F)(F)F 34060873 630863752 /nfs/dbraw/zinc/86/37/52/630863752.db2.gz QHNIUVWBTUJMQQ-UHFFFAOYSA-N 0 0 180.129 1.215 50 0 ADAARN CC(C)n1[nH]c(=O)cc1C(F)(F)F 34061231 630863870 /nfs/dbraw/zinc/86/38/70/630863870.db2.gz UXOMZDGMOMAQRD-UHFFFAOYSA-N 0 0 194.156 1.776 50 0 ADAARN O=C1CS[C@H]2CCCC[C@H]2O1 12343541 630876417 /nfs/dbraw/zinc/87/64/17/630876417.db2.gz UBVZSANIIDEPCE-RQJHMYQMSA-N 0 0 172.249 1.588 50 0 ADAARN O=C1CS[C@@H]2CCCC[C@@H]2O1 12343542 630877018 /nfs/dbraw/zinc/87/70/18/630877018.db2.gz UBVZSANIIDEPCE-NKWVEPMBSA-N 0 0 172.249 1.588 50 0 ADAARN O=C1CS[C@@H]2CCCC[C@H]2O1 12343540 630877497 /nfs/dbraw/zinc/87/74/97/630877497.db2.gz UBVZSANIIDEPCE-RNFRBKRXSA-N 0 0 172.249 1.588 50 0 ADAARN O=C1CS[C@H]2CCCC[C@@H]2O1 12343543 630877967 /nfs/dbraw/zinc/87/79/67/630877967.db2.gz UBVZSANIIDEPCE-BQBZGAKWSA-N 0 0 172.249 1.588 50 0 ADAARN OC[C@H](O)CSc1ccccc1 396254 630878570 /nfs/dbraw/zinc/87/85/70/630878570.db2.gz ANJROQCDRGDKMV-QMMMGPOBSA-N 0 0 184.260 1.132 50 0 ADAARN Cc1n[nH]c(C)c1-c1ccn(C)n1 844233415 630951423 /nfs/dbraw/zinc/95/14/23/630951423.db2.gz BKCQKLDWBGUQOD-UHFFFAOYSA-N 0 0 176.223 1.427 50 0 ADAARN NC(=O)c1c[nH]nc1C1CCCCC1 20863963 631009471 /nfs/dbraw/zinc/00/94/71/631009471.db2.gz CLCMCJQNYAGBGX-UHFFFAOYSA-N 0 0 193.250 1.556 50 0 ADAARN CCSC(SCC)C(=O)NC 3016029 631013623 /nfs/dbraw/zinc/01/36/23/631013623.db2.gz LCUFENXJEPQBMQ-UHFFFAOYSA-N 0 0 193.337 1.565 50 0 ADAARN Cc1cccc(NN)c1F 84929593 524689901 /nfs/dbraw/zinc/68/99/01/524689901.db2.gz GYHMKJMKSFLHOF-UHFFFAOYSA-N 0 0 140.161 1.420 50 0 ADAARN c1ccc(-c2ccnc3ccnn23)nc1 39282182 631149384 /nfs/dbraw/zinc/14/93/84/631149384.db2.gz XAXYIGKKYRDUES-UHFFFAOYSA-N 0 0 196.213 1.791 50 0 ADAARN c1nc2c(n1C1CC1)CCOC2 950757550 631156038 /nfs/dbraw/zinc/15/60/38/631156038.db2.gz SDIKQILKSNDESE-UHFFFAOYSA-N 0 0 164.208 1.291 50 0 ADAARN Nc1cnn([C@@H]2CC2(F)F)c1 950757540 631155823 /nfs/dbraw/zinc/15/58/23/631155823.db2.gz RHLZMATYLDITGM-RXMQYKEDSA-N 0 0 159.139 1.045 50 0 ADAARN CC(C)(CCO)C(F)(F)F 950757537 631155842 /nfs/dbraw/zinc/15/58/42/631155842.db2.gz QXWRYXWCZNJREB-UHFFFAOYSA-N 0 0 156.147 1.957 50 0 ADAARN O=C1NC2(CC2)CC12CCC2 950757297 631155857 /nfs/dbraw/zinc/15/58/57/631155857.db2.gz QKOAEGJEFXFIQV-UHFFFAOYSA-N 0 0 151.209 1.209 50 0 ADAARN CC(C)(C)c1ccc2n[nH]c(=O)n2n1 950757177 631155999 /nfs/dbraw/zinc/15/59/99/631155999.db2.gz DTRDOHUKSBBGAB-UHFFFAOYSA-N 0 0 192.222 1.127 50 0 ADAARN N=[S@@]1(=O)CCOc2ccccc21 950757255 631156022 /nfs/dbraw/zinc/15/60/22/631156022.db2.gz MKEGRCVSFNEBPW-GFCCVEGCSA-N 0 0 183.232 1.485 50 0 ADAARN Brc1nncn1C1CC1 950757146 631156070 /nfs/dbraw/zinc/15/60/70/631156070.db2.gz ANKACBOIJFKKGP-UHFFFAOYSA-N 0 0 188.028 1.376 50 0 ADAARN N=[S@]1(=O)CCOc2ccccc21 950757256 631156140 /nfs/dbraw/zinc/15/61/40/631156140.db2.gz MKEGRCVSFNEBPW-LBPRGKRZSA-N 0 0 183.232 1.485 50 0 ADAARN Cn1cc(C2CC2)cn1 950757484 631156186 /nfs/dbraw/zinc/15/61/86/631156186.db2.gz JLJCSGGXDCQAQH-UHFFFAOYSA-N 0 0 122.171 1.298 50 0 ADAARN Nc1cnn([C@H]2CC2(F)F)c1 950757541 631156320 /nfs/dbraw/zinc/15/63/20/631156320.db2.gz RHLZMATYLDITGM-YFKPBYRVSA-N 0 0 159.139 1.045 50 0 ADAARN CC(=O)c1cn(C)nc1C1CCC1 950757296 631156352 /nfs/dbraw/zinc/15/63/52/631156352.db2.gz QKISNTUTNIQYHF-UHFFFAOYSA-N 0 0 178.235 1.890 50 0 ADAARN OC[C@@H]1C(F)(F)C12CCC2 950757366 631156456 /nfs/dbraw/zinc/15/64/56/631156456.db2.gz XEGCZBLOXHMPGL-YFKPBYRVSA-N 0 0 148.152 1.414 50 0 ADAARN NC(=S)c1ccc(C(F)(F)F)o1 950757150 631156496 /nfs/dbraw/zinc/15/64/96/631156496.db2.gz BMILMYCMFDBYLW-UHFFFAOYSA-N 0 0 195.165 1.933 50 0 ADAARN Cn1cnc2c3c(ccc21)NCCC3 950756088 631156587 /nfs/dbraw/zinc/15/65/87/631156587.db2.gz MDDIMBZVGAIKSB-UHFFFAOYSA-N 0 0 187.246 1.931 50 0 ADAARN OC[C@H]1C(F)(F)C12CCC2 950757365 631156604 /nfs/dbraw/zinc/15/66/04/631156604.db2.gz XEGCZBLOXHMPGL-RXMQYKEDSA-N 0 0 148.152 1.414 50 0 ADAARN O=C1CCOCC12CCCCC2 82401959 631157619 /nfs/dbraw/zinc/15/76/19/631157619.db2.gz QSERSPURUBLYJP-UHFFFAOYSA-N 0 0 168.236 1.926 50 0 ADAARN COc1ccc(O[C@@H]2CC[C@H]2O)cc1 196320307 631158231 /nfs/dbraw/zinc/15/82/31/631158231.db2.gz VZUHXCOWDHUVSS-GHMZBOCLSA-N 0 0 194.230 1.597 50 0 ADAARN Clc1ncnc2c1nnn2C1CC1 84325961 631158354 /nfs/dbraw/zinc/15/83/54/631158354.db2.gz DOVWOFOGFMANAT-UHFFFAOYSA-N 0 0 195.613 1.210 50 0 ADAARN CC[C@H](C)[C@@](C)([NH3+])CC(=O)[O-] 83312381 631158402 /nfs/dbraw/zinc/15/84/02/631158402.db2.gz JMLQXKJAKFYGIV-XPUUQOCRSA-N 0 0 159.229 1.225 50 0 ADAARN CC[C@@H](C)[C@](C)([NH3+])CC(=O)[O-] 83312376 631158563 /nfs/dbraw/zinc/15/85/63/631158563.db2.gz JMLQXKJAKFYGIV-HTRCEHHLSA-N 0 0 159.229 1.225 50 0 ADAARN CC[C@H](C)[C@](C)([NH3+])CC(=O)[O-] 83312377 631158885 /nfs/dbraw/zinc/15/88/85/631158885.db2.gz JMLQXKJAKFYGIV-POYBYMJQSA-N 0 0 159.229 1.225 50 0 ADAARN CC/C=C/COC(=O)c1ncccn1 84668061 631159317 /nfs/dbraw/zinc/15/93/17/631159317.db2.gz NWFLOMTUVKNQSO-ONEGZZNKSA-N 0 0 192.218 1.600 50 0 ADAARN [NH3+][C@H](c1ccns1)C1(O)CCCC1 958527770 631163528 /nfs/dbraw/zinc/16/35/28/631163528.db2.gz HWHOBCAFCKARBN-MRVPVSSYSA-N 0 0 198.291 1.448 50 0 ADAARN [NH3+][C@H](c1nccs1)C1(O)CCCC1 958527522 631163600 /nfs/dbraw/zinc/16/36/00/631163600.db2.gz BNANZWPKJOQNBC-SSDOTTSWSA-N 0 0 198.291 1.448 50 0 ADAARN CCc1nc(C)[n-]c(=O)c1F 958527800 631163841 /nfs/dbraw/zinc/16/38/41/631163841.db2.gz DSZOPDVNPNFCDQ-UHFFFAOYSA-N 0 0 156.160 1.192 50 0 ADAARN NC(=S)Cc1ccc(Cl)nc1 958528059 631163861 /nfs/dbraw/zinc/16/38/61/631163861.db2.gz RXFPODQLKUXKAI-UHFFFAOYSA-N 0 0 186.667 1.564 50 0 ADAARN Cc1ccc(C(N)=S)c(Cl)n1 958527931 631164057 /nfs/dbraw/zinc/16/40/57/631164057.db2.gz HHWVIKNPJDRSJM-UHFFFAOYSA-N 0 0 186.667 1.678 50 0 ADAARN [NH3+][C@@H](c1nccs1)C1(O)CCCC1 958527523 631164116 /nfs/dbraw/zinc/16/41/16/631164116.db2.gz BNANZWPKJOQNBC-ZETCQYMHSA-N 0 0 198.291 1.448 50 0 ADAARN [NH3+][C@@H](c1ccns1)C1(O)CCCC1 958527771 631164123 /nfs/dbraw/zinc/16/41/23/631164123.db2.gz HWHOBCAFCKARBN-QMMMGPOBSA-N 0 0 198.291 1.448 50 0 ADAARN C[C@@H]1Oc2ccccc2C1=O 96319935 631164690 /nfs/dbraw/zinc/16/46/90/631164690.db2.gz MYTWWWDXTTVMIE-LURJTMIESA-N 0 0 148.161 1.650 50 0 ADAARN Cc1nc(C)nc(NC2CC2)n1 958528816 631164692 /nfs/dbraw/zinc/16/46/92/631164692.db2.gz IICGJPGZOOIQRF-UHFFFAOYSA-N 0 0 164.212 1.063 50 0 ADAARN C[C@H](Nc1ccccn1)n1cncn1 19299971 631172127 /nfs/dbraw/zinc/17/21/27/631172127.db2.gz CJABRFCSZLHNCB-MRVPVSSYSA-N 0 0 189.222 1.304 50 0 ADAARN C[C@@H](Nc1ccccn1)n1cncn1 19299969 631172549 /nfs/dbraw/zinc/17/25/49/631172549.db2.gz CJABRFCSZLHNCB-QMMMGPOBSA-N 0 0 189.222 1.304 50 0 ADAARN C[C@H]1C[C@@H](O)CC(C)(C)C1=O 34273451 524815636 /nfs/dbraw/zinc/81/56/36/524815636.db2.gz CSPVUHYZUZZRGF-NKWVEPMBSA-N 0 0 156.225 1.373 50 0 ADAARN Cc1cccc([C@@H](C)O)n1 5579697 524831057 /nfs/dbraw/zinc/83/10/57/524831057.db2.gz CHPLROKJXHCPLY-SSDOTTSWSA-N 0 0 137.182 1.443 50 0 in-vitro ADAARN COc1ccc(OC)c(NCCO)c1 15446228 524869646 /nfs/dbraw/zinc/86/96/46/524869646.db2.gz HXVDGJWIQNKTFN-UHFFFAOYSA-N 0 0 197.234 1.108 50 0 ADAARN C[C@H]1C[C@H](O)CC(C)(C)C1=O 34273449 524932627 /nfs/dbraw/zinc/93/26/27/524932627.db2.gz CSPVUHYZUZZRGF-BQBZGAKWSA-N 0 0 156.225 1.373 50 0 ADAARN COc1nccc(N2CCCCC2)n1 85477272 525028842 /nfs/dbraw/zinc/02/88/42/525028842.db2.gz HSGYLFMVLVKMSI-UHFFFAOYSA-N 0 0 193.250 1.476 50 0 in-vitro ADAARN COc1ccc([C@@H](C)O)c(OC)n1 306547794 525168159 /nfs/dbraw/zinc/16/81/59/525168159.db2.gz GCUBJWFVFSZDJR-ZCFIWIBFSA-N 0 0 183.207 1.152 50 0 ADAARN COc1ccc([C@@H]2C[C@H]2CO)cc1 88158535 525266031 /nfs/dbraw/zinc/26/60/31/525266031.db2.gz ZKFNRNDXRRPTBZ-ONGXEEELSA-N 0 0 178.231 1.791 50 0 ADAARN C[C@]1(CO)C[C@]1(F)Cl 238480466 525274705 /nfs/dbraw/zinc/27/47/05/525274705.db2.gz BBPYRAIMVSRRHS-RFZPGFLSSA-N 0 0 138.569 1.293 50 0 ADAARN C[C@]1(CO)C[C@@]1(F)Cl 238480292 525274915 /nfs/dbraw/zinc/27/49/15/525274915.db2.gz BBPYRAIMVSRRHS-UHNVWZDZSA-N 0 0 138.569 1.293 50 0 ADAARN C[C@@H]1C[C@@H](O)CC(C)(C)C1=O 34273450 525276186 /nfs/dbraw/zinc/27/61/86/525276186.db2.gz CSPVUHYZUZZRGF-RNFRBKRXSA-N 0 0 156.225 1.373 50 0 in-vitro ADAARN COc1ccc([C@H](C)O)c(OC)n1 306547786 525340815 /nfs/dbraw/zinc/34/08/15/525340815.db2.gz GCUBJWFVFSZDJR-LURJTMIESA-N 0 0 183.207 1.152 50 0 ADAARN C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)NC2=O 238495174 525391212 /nfs/dbraw/zinc/39/12/12/525391212.db2.gz YYLYCNHLXYNSSJ-LYIWLLOFSA-N 0 0 196.250 1.021 50 0 ADAARN C[C@@H]1C[C@H](O)CC(C)(C)C1=O 34273448 525449079 /nfs/dbraw/zinc/44/90/79/525449079.db2.gz CSPVUHYZUZZRGF-RQJHMYQMSA-N 0 0 156.225 1.373 50 0 ADAARN CC(C)CN(C)N=O 5759221 1224162163 /nfs/dbraw/zinc/16/21/63/1224162163.db2.gz PYVGSNLVXVKDEU-UHFFFAOYSA-N 0 0 116.164 1.256 50 0 ADAARN CCCCOCCOC 5514115 1224162246 /nfs/dbraw/zinc/16/22/46/1224162246.db2.gz XDFQEFFBRPGSMC-UHFFFAOYSA-N 0 0 132.203 1.450 50 0 ADAARN COC(CCSC)OC 5701043 1224162492 /nfs/dbraw/zinc/16/24/92/1224162492.db2.gz BNYOSIKNPOOYIQ-UHFFFAOYSA-N 0 0 150.243 1.358 50 0 ADAARN C=CC(=O)N(C[C@H]1CCOC1)C1CC1 37834609 1224167584 /nfs/dbraw/zinc/16/75/84/1224167584.db2.gz BMQBLWBCCSXFJV-SECBINFHSA-N 0 0 195.262 1.200 50 0 ADAARN C=CC(=O)N(C)Cc1c(C)noc1C 37832961 1224167601 /nfs/dbraw/zinc/16/76/01/1224167601.db2.gz PFZLVIRQLCEBJW-UHFFFAOYSA-N 0 0 194.234 1.436 50 0 ADAARN C=CC(=O)NCCc1nc(C)cs1 63134319 1224173870 /nfs/dbraw/zinc/17/38/70/1224173870.db2.gz SYARHYBENQGMKU-UHFFFAOYSA-N 0 0 196.275 1.296 50 0 ADAARN O=Cc1n[nH]c(-c2ccccc2F)n1 95756779 1224181485 /nfs/dbraw/zinc/18/14/85/1224181485.db2.gz GYXJUVKOAMPPLZ-UHFFFAOYSA-N 0 0 191.165 1.423 50 0 ADAARN CC(=O)N(C)C1CCC1 126342054 1224183613 /nfs/dbraw/zinc/18/36/13/1224183613.db2.gz VYQCQPYUIFTOOB-UHFFFAOYSA-N 0 0 127.187 1.017 50 0 ADAARN COc1ccc2c(c1)N(C)CC(=O)N2 87544622 525546791 /nfs/dbraw/zinc/54/67/91/525546791.db2.gz UMJOZWXIWOTXIQ-UHFFFAOYSA-N 0 0 192.218 1.084 50 0 ADAARN OCc1ccccc1-c1cnccn1 164297489 1224194042 /nfs/dbraw/zinc/19/40/42/1224194042.db2.gz ZCDGYDMUPLMDOQ-UHFFFAOYSA-N 0 0 186.214 1.636 50 0 ADAARN C[C@H](O)c1cccc(CO)c1 165736359 1224196134 /nfs/dbraw/zinc/19/61/34/1224196134.db2.gz DSSWHCHVXBFCOZ-ZETCQYMHSA-N 0 0 152.193 1.232 50 0 ADAARN C[C@@H](O)c1cccc(CO)c1 165736484 1224196152 /nfs/dbraw/zinc/19/61/52/1224196152.db2.gz DSSWHCHVXBFCOZ-SSDOTTSWSA-N 0 0 152.193 1.232 50 0 ADAARN COc1ccc2c(c1)N[C@H](C)C(=O)N2 76887632 525553954 /nfs/dbraw/zinc/55/39/54/525553954.db2.gz ZYPJNBCYPADVAV-ZCFIWIBFSA-N 0 0 192.218 1.448 50 0 in-vitro ADAARN Cc1ccc(O[C@@H]2CC[C@H]2O)cc1 196320236 1224203367 /nfs/dbraw/zinc/20/33/67/1224203367.db2.gz QXODELCGLQTQDE-GHMZBOCLSA-N 0 0 178.231 1.897 50 0 ADAARN O[C@@H]1CC[C@H]1Oc1ccccc1F 196320484 1224203679 /nfs/dbraw/zinc/20/36/79/1224203679.db2.gz CJTJCAJXUNGUDI-PSASIEDQSA-N 0 0 182.194 1.728 50 0 ADAARN COP(=O)(OC)N1C[C@@H]1C 197124325 1224205658 /nfs/dbraw/zinc/20/56/58/1224205658.db2.gz UILSPYZYUOXRPW-ZBHICJROSA-N 0 0 165.129 1.091 50 0 ADAARN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2O1 199910013 1224208810 /nfs/dbraw/zinc/20/88/10/1224208810.db2.gz DEAGVEWALCJWNK-HLTSFMKQSA-N 0 0 184.235 1.507 50 0 ADAARN COc1cc(OC)c(C)cn1 199923410 1224209545 /nfs/dbraw/zinc/20/95/45/1224209545.db2.gz BICURXLPGZOSEE-UHFFFAOYSA-N 0 0 153.181 1.407 50 0 ADAARN CC(C)/C=C/C=C\CO 201544948 1224212446 /nfs/dbraw/zinc/21/24/46/1224212446.db2.gz YRNFKLLSHCOTBF-CIIODKQPSA-N 0 0 126.199 1.747 50 0 ADAARN CC(F)(F)C1([NH3+])CCOCC1 213870249 1224215922 /nfs/dbraw/zinc/21/59/22/1224215922.db2.gz BSUNWDBVTSYDIK-UHFFFAOYSA-N 0 0 165.183 1.150 50 0 ADAARN CC(F)(F)C1(CO)CCOCC1 214232790 1224217862 /nfs/dbraw/zinc/21/78/62/1224217862.db2.gz YIMCEQSLFGFHDZ-UHFFFAOYSA-N 0 0 180.194 1.431 50 0 ADAARN F[C@@H]1CN[C@H](C(F)(F)F)C1 219237976 1224220221 /nfs/dbraw/zinc/22/02/21/1224220221.db2.gz QDDKINDDOJXIML-IMJSIDKUSA-N 0 0 157.110 1.249 50 0 ADAARN CS(=O)(=O)c1sccc1C#N 220344366 1224223694 /nfs/dbraw/zinc/22/36/94/1224223694.db2.gz YWYFGYOMOPVLKH-UHFFFAOYSA-N 0 0 187.245 1.023 50 0 ADAARN Cc1nc(C)nc(NC(C)C)n1 220591660 1224224841 /nfs/dbraw/zinc/22/48/41/1224224841.db2.gz HAQHCFZWYCRCJE-UHFFFAOYSA-N 0 0 166.228 1.309 50 0 ADAARN O=C1CCC2(CC2)C(=O)C1 238583912 1224237588 /nfs/dbraw/zinc/23/75/88/1224237588.db2.gz XVSNPBIXAFEBRJ-UHFFFAOYSA-N 0 0 138.166 1.089 50 0 ADAARN O=C1CCc2cc(F)cc(O)c21 238698523 1224238131 /nfs/dbraw/zinc/23/81/31/1224238131.db2.gz XDVHRLGAPOXZHP-UHFFFAOYSA-N 0 0 166.151 1.660 50 0 ADAARN CN(C)c1ncnc2c1CCC2 306173048 1224244972 /nfs/dbraw/zinc/24/49/72/1224244972.db2.gz LHEHKHSVHGXTFF-UHFFFAOYSA-N 0 0 163.224 1.031 50 0 ADAARN C[NH+](C)[C@H]1CC[C@H](C(=O)[O-])CC1 263623358 1224243287 /nfs/dbraw/zinc/24/32/87/1224243287.db2.gz GTUZTWPXWNPFPX-ZKCHVHJHSA-N 0 0 171.240 1.191 50 0 ADAARN Cc1cc2c(cc1F)NC(=O)CN2C 63110922 525605427 /nfs/dbraw/zinc/60/54/27/525605427.db2.gz UVGXTYHYRQMILI-UHFFFAOYSA-N 0 0 194.209 1.522 50 0 ADAARN COc1ccc2c[nH]nc2c1F 238377259 525655003 /nfs/dbraw/zinc/65/50/03/525655003.db2.gz VYLHMSYWXQQDIP-UHFFFAOYSA-N 0 0 166.155 1.711 50 0 ADAARN Cc1ccnc(N2CCOCC2)c1 114666150 525672429 /nfs/dbraw/zinc/67/24/29/525672429.db2.gz ZYFMSVSPGODTCZ-UHFFFAOYSA-N 0 0 178.235 1.227 50 0 ADAARN C[C@H](O)CC1CC1 81914984 525708546 /nfs/dbraw/zinc/70/85/46/525708546.db2.gz KNQQUHYWTTUEQJ-YFKPBYRVSA-N 0 0 100.161 1.167 50 0 in-vitro ADAARN Cc1ccc(-c2cc[nH]c(=NN)n2)o1 81947196 525760550 /nfs/dbraw/zinc/76/05/50/525760550.db2.gz GTZDLRYHECMOKK-UHFFFAOYSA-N 0 0 190.206 1.331 50 0 ADAARN Cc1ccsc1CCO 59847720 525834171 /nfs/dbraw/zinc/83/41/71/525834171.db2.gz XUDJPAANMBCCAC-UHFFFAOYSA-N 0 0 142.223 1.591 50 0 ADAARN C[C@H](O)c1cc2c(cc1N)OCO2 107994783 525851588 /nfs/dbraw/zinc/85/15/88/525851588.db2.gz NPEOSFRVQFDRHM-YFKPBYRVSA-N 0 0 181.191 1.051 50 0 ADAARN C[C@@]1(CO)C[C@]1(F)Cl 238494523 525855853 /nfs/dbraw/zinc/85/58/53/525855853.db2.gz BBPYRAIMVSRRHS-CRCLSJGQSA-N 0 0 138.569 1.293 50 0 ADAARN C=CC(=O)Nc1cc(C)nn1CC 1772718323 1224517957 /nfs/dbraw/zinc/51/79/57/1224517957.db2.gz MWLAGJMVXUGGEI-UHFFFAOYSA-N 0 0 179.223 1.336 50 0 ADAARN C=CC(=O)Nc1ccc2ocnc2c1 1772718344 1224518117 /nfs/dbraw/zinc/51/81/17/1224518117.db2.gz BCNKHPYLNUOBMD-UHFFFAOYSA-N 0 0 188.186 1.952 50 0 ADAARN Nc1cc2c(cc1Cl)COC2 1772769173 1224518492 /nfs/dbraw/zinc/51/84/92/1224518492.db2.gz FBJUJHYEOWBXCV-UHFFFAOYSA-N 0 0 169.611 1.952 50 0 ADAARN C[C@@H](O)c1cc2c(cc1N)OCO2 107994786 525864165 /nfs/dbraw/zinc/86/41/65/525864165.db2.gz NPEOSFRVQFDRHM-RXMQYKEDSA-N 0 0 181.191 1.051 50 0 ADAARN Cc1c[nH]cc1C 2585418 526014405 /nfs/dbraw/zinc/01/44/05/526014405.db2.gz OJFOWGWQOFZNNJ-UHFFFAOYSA-N 0 0 95.145 1.632 50 0 in-vitro ADAARN C[C@@H]1CC[C@@H](C)[NH+]1[C@H](C)C(=O)[O-] 238852629 526183448 /nfs/dbraw/zinc/18/34/48/526183448.db2.gz GQOWMXZFHLFMGN-BWZBUEFSSA-N 0 0 171.240 1.332 50 0 in-vitro ADAARN CSc1n[nH]c(Br)n1 40457279 526207701 /nfs/dbraw/zinc/20/77/01/526207701.db2.gz VPIIPESHRNBIQT-UHFFFAOYSA-N 0 0 194.057 1.289 50 0 in-vitro ADAARN C[C@H]1C(=O)N[C@@]2(C)C(Cl)=C[C@H]12 71785289 526208542 /nfs/dbraw/zinc/20/85/42/526208542.db2.gz BHGQEWXOETYWBS-OKMMGKLZSA-N 0 0 171.627 1.264 50 0 ADAARN C[C@H]1CC(=O)N(C)c2ccc(N)cc21 71476996 526213041 /nfs/dbraw/zinc/21/30/41/526213041.db2.gz IJMMJXKUTITXRE-ZETCQYMHSA-N 0 0 190.246 1.739 50 0 ADAARN C[C@@H]1CC(=O)N(C)c2ccc(N)cc21 71476993 526213743 /nfs/dbraw/zinc/21/37/43/526213743.db2.gz IJMMJXKUTITXRE-SSDOTTSWSA-N 0 0 190.246 1.739 50 0 ADAARN Cc1ccc2nc(N)sc2n1 88189880 526251270 /nfs/dbraw/zinc/25/12/70/526251270.db2.gz XRVMRBLTLLQGKG-UHFFFAOYSA-N 0 0 165.221 1.582 50 0 ADAARN O[C@H](c1ccncc1)C(F)F 83119840 526301455 /nfs/dbraw/zinc/30/14/55/526301455.db2.gz OSOBVVANSKWZSS-ZCFIWIBFSA-N 0 0 159.135 1.380 50 0 ADAARN Fc1cc(F)c2nc[nH]c2c1 4430748 526310487 /nfs/dbraw/zinc/31/04/87/526310487.db2.gz WJXRBDCSUGXMOZ-UHFFFAOYSA-N 0 0 154.119 1.841 50 0 in-vitro ADAARN O[C@H]1c2ccccc2C[C@H]1F 138985758 526318748 /nfs/dbraw/zinc/31/87/48/526318748.db2.gz JIXFNDYGBLPPOR-BDAKNGLRSA-N 0 0 152.168 1.614 50 0 ADAARN Fc1ccc(F)c2c1NCCO2 238639621 526350667 /nfs/dbraw/zinc/35/06/67/526350667.db2.gz MQBJHAGPRWLVGT-UHFFFAOYSA-N 0 0 171.146 1.769 50 0 ADAARN Fc1ccc(N2CCOCC2)nc1 67802385 526351842 /nfs/dbraw/zinc/35/18/42/526351842.db2.gz HLBKOFJFVMVGBL-UHFFFAOYSA-N 0 0 182.198 1.057 50 0 in-vitro ADAARN O=c1cc[nH]c(N2CCCCC2)c1F 261494066 526375856 /nfs/dbraw/zinc/37/58/56/526375856.db2.gz PAABTDSMFOJSDH-UHFFFAOYSA-N 0 0 196.225 1.917 50 0 ADAARN Oc1cnc(N2CCCCC2)nc1 96515778 526375805 /nfs/dbraw/zinc/37/58/05/526375805.db2.gz PFPMTZAQGLNJCB-UHFFFAOYSA-N 0 0 179.223 1.173 50 0 ADAARN O=c1cc[nH]n1C1CCCC1 157078101 526375836 /nfs/dbraw/zinc/37/58/36/526375836.db2.gz IKPIGXKTVCMHTL-UHFFFAOYSA-N 0 0 152.197 1.704 50 0 ADAARN Fc1cccc(F)c1Cn1cncn1 163471384 526394458 /nfs/dbraw/zinc/39/44/58/526394458.db2.gz JJWGGQBZLGVMER-UHFFFAOYSA-N 0 0 195.172 1.605 50 0 ADAARN Fc1cncc(N2CCOCC2)c1 95081286 526424640 /nfs/dbraw/zinc/42/46/40/526424640.db2.gz SWIVIXFCNOIXIO-UHFFFAOYSA-N 0 0 182.198 1.057 50 0 ADAARN c1nnc(C2CCC2)[nH]1 40457281 526593091 /nfs/dbraw/zinc/59/30/91/526593091.db2.gz GUXDCSDPNPVZOS-UHFFFAOYSA-N 0 0 123.159 1.072 50 0 in-vitro ADAARN CC(=O)Nc1cc(F)ccc1F 398779 526916503 /nfs/dbraw/zinc/91/65/03/526916503.db2.gz XDZRBPCZRHRSAE-UHFFFAOYSA-N 0 0 171.146 1.923 50 0 ADAARN NC(=O)N1CCCc2c(N)cccc21 98210194 526919114 /nfs/dbraw/zinc/91/91/14/526919114.db2.gz QHPNYZWNBDYWOF-UHFFFAOYSA-N 0 0 191.234 1.100 50 0 in-vitro ADAARN NC(=O)N1CCCc2ccccc21 397629 526919429 /nfs/dbraw/zinc/91/94/29/526919429.db2.gz ZAFBGRNWOGKKSP-UHFFFAOYSA-N 0 0 176.219 1.518 50 0 ADAARN NC(=O)N1CC[C@@H](c2ccccc2)C1 50266808 526919451 /nfs/dbraw/zinc/91/94/51/526919451.db2.gz FICMSFWWLMBEST-SNVBAGLBSA-N 0 0 190.246 1.555 50 0 ADAARN Clc1cc(N2CCOCC2)ccn1 65337523 526929167 /nfs/dbraw/zinc/92/91/67/526929167.db2.gz LKPBISFDAYGQHF-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 in-vitro ADAARN CC(=O)Nc1ccc(=S)[nH]n1 61966009 526938463 /nfs/dbraw/zinc/93/84/63/526938463.db2.gz GISPVUDCHXIGDN-UHFFFAOYSA-N 0 0 169.209 1.098 50 0 ADAARN Clc1ccc(N2CCOCC2)nc1 85316308 526955697 /nfs/dbraw/zinc/95/56/97/526955697.db2.gz YRMQAIZYTSLWPS-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 ADAARN Clc1ccc(N2CCOCC2)cn1 62465366 526955841 /nfs/dbraw/zinc/95/58/41/526955841.db2.gz DAZFZIJYMKWDRY-UHFFFAOYSA-N 0 0 198.653 1.572 50 0 in-vitro ADAARN NC(=O)[C@@H](c1ccccc1)C1CC1 95451601 526959108 /nfs/dbraw/zinc/95/91/08/526959108.db2.gz PLTSWODMYZEUQL-JTQLQIEISA-N 0 0 175.231 1.666 50 0 ADAARN O=C1C=C(c2ccccc2)CN1 137834413 526960375 /nfs/dbraw/zinc/96/03/75/526960375.db2.gz VFSVLYUMPJSASL-UHFFFAOYSA-N 0 0 159.188 1.200 50 0 ADAARN O=C1CCC(=O)N1SC(F)(F)F 390822434 526963470 /nfs/dbraw/zinc/96/34/70/526963470.db2.gz XXLNEWKWTZRGKM-UHFFFAOYSA-N 0 0 199.153 1.303 50 0 ADAARN O=C1CCNc2ccc(O)cc21 148668588 526990146 /nfs/dbraw/zinc/99/01/46/526990146.db2.gz BEKIRMKVOPTZKU-UHFFFAOYSA-N 0 0 163.176 1.391 50 0 ADAARN O=C1C[C@@H]2C[C@@H]3CC(=O)[C@@H]4[C@@H]1[C@@H]2[C@H]43 247853300 527035336 /nfs/dbraw/zinc/03/53/36/527035336.db2.gz IFDAAQVTZNVJIS-ICWXIHQDSA-N 0 0 176.215 1.047 50 0 ADAARN O=C1NCCN[C@@H]1CC1CCCCC1 87474131 527070978 /nfs/dbraw/zinc/07/09/78/527070978.db2.gz MWAZDIXAEWBVMS-SNVBAGLBSA-N 0 0 196.294 1.045 50 0 ADAARN O=C1NCCN[C@H]1CC1CCCCC1 87474133 527071316 /nfs/dbraw/zinc/07/13/16/527071316.db2.gz MWAZDIXAEWBVMS-JTQLQIEISA-N 0 0 196.294 1.045 50 0 ADAARN NC(=O)c1ccnc(C(F)(F)F)c1 139684288 527094432 /nfs/dbraw/zinc/09/44/32/527094432.db2.gz HVCLPIFLKCTDAB-UHFFFAOYSA-N 0 0 190.124 1.199 50 0 ADAARN O=C1OC[C@@H](O)CN1c1ccccc1 71773783 527097443 /nfs/dbraw/zinc/09/74/43/527097443.db2.gz UNKKRAOTXFZVTP-VIFPVBQESA-N 0 0 193.202 1.004 50 0 ADAARN O=C1OC[C@H](O)CN1c1ccccc1 71773784 527097947 /nfs/dbraw/zinc/09/79/47/527097947.db2.gz UNKKRAOTXFZVTP-SECBINFHSA-N 0 0 193.202 1.004 50 0 ADAARN Cc1nc2c(C=O)cccc2o1 76593863 527097974 /nfs/dbraw/zinc/09/79/74/527097974.db2.gz GGURWNPQQILNHC-UHFFFAOYSA-N 0 0 161.160 1.949 50 0 ADAARN O=C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@@H]35 238856831 527119468 /nfs/dbraw/zinc/11/94/68/527119468.db2.gz XGWUKTZSTPLHEO-IJNKSVJISA-N 0 0 160.216 1.333 50 0 in-vitro ADAARN O=COC/C=C/c1ccccc1 1583796 527142420 /nfs/dbraw/zinc/14/24/20/527142420.db2.gz LBHJXKYRYCUGPD-QPJJXVBHSA-N 0 0 162.188 1.873 50 0 in-vitro ADAARN O=Cc1ccnc2c1OCCC2 77011157 527154707 /nfs/dbraw/zinc/15/47/07/527154707.db2.gz DMVKFCOQJURWJS-UHFFFAOYSA-N 0 0 163.176 1.219 50 0 in-vitro ADAARN Cc1nc2ncccn2c1C 107875454 527202504 /nfs/dbraw/zinc/20/25/04/527202504.db2.gz ICAGBVAZYDIBBF-UHFFFAOYSA-N 0 0 147.181 1.346 50 0 ADAARN NN1CCC(C(F)(F)F)CC1 87100924 527269378 /nfs/dbraw/zinc/26/93/78/527269378.db2.gz KJRMCAKVXUCFRC-UHFFFAOYSA-N 0 0 168.162 1.134 50 0 ADAARN Cc1ncc(CO)cc1F 88315006 527281439 /nfs/dbraw/zinc/28/14/39/527281439.db2.gz HHPKJDBTWYAHDH-UHFFFAOYSA-N 0 0 141.145 1.021 50 0 in-vitro ADAARN Cn1ccnc1-c1ccc(C=O)cc1 20441318 527422138 /nfs/dbraw/zinc/42/21/38/527422138.db2.gz PWHSGPFPXBETQD-UHFFFAOYSA-N 0 0 186.214 1.900 50 0 ADAARN O=c1[nH]c(=O)c2ccc(Cl)cc2o1 115162761 527434983 /nfs/dbraw/zinc/43/49/83/527434983.db2.gz KJWJQOMPJKFLKL-UHFFFAOYSA-N 0 0 197.577 1.135 50 0 ADAARN Cc1nccn1C[C@@H]1CCOC1 70162756 527443865 /nfs/dbraw/zinc/44/38/65/527443865.db2.gz CAUQMRMOVYZAPO-VIFPVBQESA-N 0 0 166.224 1.228 50 0 ADAARN Nc1cc(Cl)ccc1CO 6862918 527451829 /nfs/dbraw/zinc/45/18/29/527451829.db2.gz MUDGPJDWJIFUDB-UHFFFAOYSA-N 0 0 157.600 1.415 50 0 ADAARN OC1(C2CCCC2)CC1 54346767 527506183 /nfs/dbraw/zinc/50/61/83/527506183.db2.gz DESHFVVHORICQT-UHFFFAOYSA-N 0 0 126.199 1.702 50 0 ADAARN OC1(c2cccnc2)CCC1 84328083 527513942 /nfs/dbraw/zinc/51/39/42/527513942.db2.gz JCKAICPLJWIPJC-UHFFFAOYSA-N 0 0 149.193 1.453 50 0 ADAARN OC1CC2(CCC2)C1 87440025 527514519 /nfs/dbraw/zinc/51/45/19/527514519.db2.gz SLBGAAXUJGPVSV-UHFFFAOYSA-N 0 0 112.172 1.311 50 0 in-vitro ADAARN Nc1cccc(F)c1N1CCOCC1 67800697 527518123 /nfs/dbraw/zinc/51/81/23/527518123.db2.gz ZUAQRABPYFPGML-UHFFFAOYSA-N 0 0 196.225 1.245 50 0 ADAARN Nc1cccc2c1OCCO2 15446108 527523483 /nfs/dbraw/zinc/52/34/83/527523483.db2.gz DMLRSJNZORFCBD-UHFFFAOYSA-N 0 0 151.165 1.040 50 0 in-vitro ADAARN OCC1CCN(c2cccnc2)CC1 95830319 527529739 /nfs/dbraw/zinc/52/97/39/527529739.db2.gz BFPMCGAGLJMXLS-UHFFFAOYSA-N 0 0 192.262 1.290 50 0 ADAARN OCC=C(Cl)Cl 1634330 527530356 /nfs/dbraw/zinc/53/03/56/527530356.db2.gz KJEGVVJINLACNZ-UHFFFAOYSA-N 0 0 126.970 1.298 50 0 ADAARN Nc1ccnc2c(F)cccc12 2524456 527535458 /nfs/dbraw/zinc/53/54/58/527535458.db2.gz PFULPFXDXVNQCQ-UHFFFAOYSA-N 0 0 162.167 1.956 50 0 in-vitro ADAARN Nc1cncc(N2CCCCC2)c1 72192828 527536597 /nfs/dbraw/zinc/53/65/97/527536597.db2.gz QTGQOWKLRVTVNS-UHFFFAOYSA-N 0 0 177.251 1.654 50 0 ADAARN Nc1nc(-c2c(F)cccc2F)no1 84932094 527539783 /nfs/dbraw/zinc/53/97/83/527539783.db2.gz NTYPFXODRZUBMB-UHFFFAOYSA-N 0 0 197.144 1.597 50 0 ADAARN OCCN1CCOc2cc(F)ccc21 84885326 527552748 /nfs/dbraw/zinc/55/27/48/527552748.db2.gz SNKPMRYXVADNCM-UHFFFAOYSA-N 0 0 197.209 1.017 50 0 ADAARN Nc1nc(Cl)cc(NC2CC2)n1 40457263 527553125 /nfs/dbraw/zinc/55/31/25/527553125.db2.gz AGDMMBNYUDVARJ-UHFFFAOYSA-N 0 0 184.630 1.287 50 0 in-vitro ADAARN OCCOCCOCc1ccccc1 1602787 527558062 /nfs/dbraw/zinc/55/80/62/527558062.db2.gz LJVNVNLFZQFJHU-UHFFFAOYSA-N 0 0 196.246 1.212 50 0 in-vitro ADAARN OCCSc1ncccc1F 54700983 527560385 /nfs/dbraw/zinc/56/03/85/527560385.db2.gz VOXSKQFEDPWAHA-UHFFFAOYSA-N 0 0 173.212 1.305 50 0 ADAARN Nc1nc2ccc(F)nc2s1 59895669 527561339 /nfs/dbraw/zinc/56/13/39/527561339.db2.gz JBWXDFVOMBJLLP-UHFFFAOYSA-N 0 0 169.184 1.413 50 0 in-vitro ADAARN OCC[C@@H]1CCc2ccccc2N1 225394403 527564725 /nfs/dbraw/zinc/56/47/25/527564725.db2.gz XYKHXADEXVAGSF-JTQLQIEISA-N 0 0 177.247 1.796 50 0 ADAARN Nc1nccc(C(F)(F)F)c1O 148265604 527566856 /nfs/dbraw/zinc/56/68/56/527566856.db2.gz PBNWOTSQTJJQPH-UHFFFAOYSA-N 0 0 178.113 1.388 50 0 ADAARN Nc1ncccc1N1CCCCC1 95348344 527570282 /nfs/dbraw/zinc/57/02/82/527570282.db2.gz XOGBXNJMGNHPDP-UHFFFAOYSA-N 0 0 177.251 1.654 50 0 in-vitro ADAARN OCCc1ccc2cccnc2c1 82703782 527574726 /nfs/dbraw/zinc/57/47/26/527574726.db2.gz QSQLGWHAPKFCOG-UHFFFAOYSA-N 0 0 173.215 1.770 50 0 ADAARN OCCc1nsc2ccccc12 84284282 527575637 /nfs/dbraw/zinc/57/56/37/527575637.db2.gz PARSHSQJFSFMNJ-UHFFFAOYSA-N 0 0 179.244 1.831 50 0 ADAARN Cn1nccc1-c1ccc(Cl)nn1 84025995 527589981 /nfs/dbraw/zinc/58/99/81/527589981.db2.gz HAKCPZPODQWDBJ-UHFFFAOYSA-N 0 0 194.625 1.531 50 0 ADAARN Cn1nccc1-c1ccc(F)cc1O 156744321 527589996 /nfs/dbraw/zinc/58/99/96/527589996.db2.gz JWJCMLOOMFCAME-UHFFFAOYSA-N 0 0 192.193 1.932 50 0 ADAARN OC[C@@H]1CCNc2cc(F)ccc21 84767795 527591939 /nfs/dbraw/zinc/59/19/39/527591939.db2.gz GXRLAXOTOHSNQU-ZETCQYMHSA-N 0 0 181.210 1.717 50 0 ADAARN O=C(NCC1CC1)Nc1cccnc1 72261281 527594629 /nfs/dbraw/zinc/59/46/29/527594629.db2.gz MYUDTYCKENAXFG-UHFFFAOYSA-N 0 0 191.234 1.613 50 0 ADAARN OC[C@H]1CCCN1c1ncccc1F 54701135 527617426 /nfs/dbraw/zinc/61/74/26/527617426.db2.gz NTRHFUJEEOHDJQ-MRVPVSSYSA-N 0 0 196.225 1.182 50 0 ADAARN OC[C@H]1CCNc2cc(F)ccc21 84767793 527617981 /nfs/dbraw/zinc/61/79/81/527617981.db2.gz GXRLAXOTOHSNQU-SSDOTTSWSA-N 0 0 181.210 1.717 50 0 ADAARN Cn1nccc1[C@@H]1CCC(=O)C1 70738504 527623604 /nfs/dbraw/zinc/62/36/04/527623604.db2.gz CHLJFPQWWZRSPD-SSDOTTSWSA-N 0 0 164.208 1.257 50 0 ADAARN OCc1ccccc1Cc1c[nH]cn1 104398939 527637309 /nfs/dbraw/zinc/63/73/09/527637309.db2.gz GDBBXSOLAGZMAS-UHFFFAOYSA-N 0 0 188.230 1.493 50 0 ADAARN OCc1ccnn1[C@@H]1CCCCO1 238728375 527638671 /nfs/dbraw/zinc/63/86/71/527638671.db2.gz NFFOXSJCFKDEPJ-VIFPVBQESA-N 0 0 182.223 1.075 50 0 ADAARN OCc1ccnn1[C@H]1CCCCO1 238728376 527638735 /nfs/dbraw/zinc/63/87/35/527638735.db2.gz NFFOXSJCFKDEPJ-SECBINFHSA-N 0 0 182.223 1.075 50 0 ADAARN OCc1ccsc1Cl 81915132 527638974 /nfs/dbraw/zinc/63/89/74/527638974.db2.gz FESBOVOYXJZFOX-UHFFFAOYSA-N 0 0 148.614 1.894 50 0 in-vitro ADAARN O[C@@H](c1ccncc1)C(F)F 83119839 527666869 /nfs/dbraw/zinc/66/68/69/527666869.db2.gz OSOBVVANSKWZSS-LURJTMIESA-N 0 0 159.135 1.380 50 0 ADAARN Cc1nc2c(cc1N)c(C)nn2C 82398691 527683657 /nfs/dbraw/zinc/68/36/57/527683657.db2.gz ZIYKNPOUKOWHFS-UHFFFAOYSA-N 0 0 176.223 1.167 50 0 ADAARN CCOC(=O)Cc1ccccc1N 20155656 528911840 /nfs/dbraw/zinc/91/18/40/528911840.db2.gz UELJXCRPLCATAK-UHFFFAOYSA-N 0 0 179.219 1.374 50 0 in-vitro ADAARN CC[C@@H](C)C(=N)OC 51690513 529298754 /nfs/dbraw/zinc/29/87/54/529298754.db2.gz PXBHHCIQWIFYSI-RXMQYKEDSA-N 0 0 115.176 1.656 50 0 ADAARN CCc1[nH]c(=S)[nH]c1C 20095047 529460704 /nfs/dbraw/zinc/46/07/04/529460704.db2.gz VPIVLKVQUPWGCS-UHFFFAOYSA-N 0 0 142.227 1.943 50 0 ADAARN CCc1nc(Cl)n(COC)n1 503600475 529742040 /nfs/dbraw/zinc/74/20/40/529742040.db2.gz FVKPEAPLAWDTTH-UHFFFAOYSA-N 0 0 175.619 1.098 50 0 ADAARN