CNC[C@@H](O)c1ccc(O)cc1 ZINC000000000733 00/64/68/168006468 YRCWQPVGYLYSOX-SECBINFHSA-N 1 167.208 AC 0.645 0 Anodyne ref ACAARO C[NH2+]C[C@@H](O)c1ccc(O)cc1 world endogenous Nc1ccc(C(=O)O)cc1 ZINC000000000920 29/11/15/169291115 ALYNCZNDIQEVRV-UHFFFAOYSA-N -1 137.138 AC 0.967 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1 in-man endogenous O=C(O)c1cccnc1 ZINC000000001795 92/38/09/342923809 PVNIIMVLHYAWGP-UHFFFAOYSA-N -1 123.111 AC 0.78 0 Anodyne ref ACAARM O=C([O-])c1cccnc1 fda endogenous NC(=O)c1ccccc1F ZINC000000039562 92/44/61/342924461 KGGHWIKBOIQEAJ-UHFFFAOYSA-N 0 139.129 AC 0.925 0 Anodyne ref ACAARN NC(=O)c1ccccc1F Cc1n[nH]c(C)c1[N+](=O)[O-] ZINC000000049624 92/49/90/342924990 OFQCJVVJRNPSET-UHFFFAOYSA-N 0 141.13 AC 0.935 0 Bother ref ACBARN Cc1n[nH]c(C)c1[N+](=O)[O-] Nc1ccc(N)c(N)c1 ZINC000000053658 21/54/15/171215415 JSYBAZQQYCNZJE-UHFFFAOYSA-N 1 123.159 AC 0.433 2 Anodyne low ACAALO Nc1ccc([NH3+])cc1N in-vitro Nc1ccc(N)c(N)c1 ZINC000000053658 21/54/14/171215414 JSYBAZQQYCNZJE-UHFFFAOYSA-N 0 123.159 AC 0.433 0 Anodyne ref ACAARN Nc1ccc(N)c(N)c1 in-vitro O=C(O)[C@@H]1COc2ccccc2O1 ZINC000000054811 34/88/91/169348891 HMBHAQMOBKLWRX-QMMMGPOBSA-N -1 180.159 AC 0.911 0 Anodyne ref ACAARM O=C([O-])[C@@H]1COc2ccccc2O1 in-vitro O=C(O)[C@H]1COc2ccccc2O1 ZINC000000054812 35/36/40/169353640 HMBHAQMOBKLWRX-MRVPVSSYSA-N -1 180.159 AC 0.911 0 Anodyne ref ACAARM O=C([O-])[C@H]1COc2ccccc2O1 in-vitro CCOC(=O)[C@H]1CCCNC1 ZINC000000057098 36/13/30/167361330 XIWBSOUNZWSFKU-ZETCQYMHSA-N 1 157.213 AC 0.549 0 Anodyne ref ACAARO CCOC(=O)[C@H]1CCC[NH2+]C1 CCOC(=O)[C@@H]1CCCNC1 ZINC000000057099 35/23/85/167352385 XIWBSOUNZWSFKU-SSDOTTSWSA-N 1 157.213 AC 0.549 0 Anodyne ref ACAARO CCOC(=O)[C@@H]1CCC[NH2+]C1 in-vitro NC[C@H](O)c1ccc(O)c(O)c1 ZINC000000057624 21/42/26/169214226 SFLSHLFXELFNJZ-QMMMGPOBSA-N 1 169.18 AC 0.09 0 Clean ref ACCARO [NH3+]C[C@H](O)c1ccc(O)c(O)c1 fda endogenous CC(=O)Nc1nc(O)c2[nH]cnc2n1 ZINC000000058129 28/59/77/166285977 MXSMRDDXWJSGMC-UHFFFAOYSA-N -1 193.166 AC 0.017 3 Anodyne high ACAAHM CC(=O)Nc1nc2ncnc-2c(O)[n-]1 in-vitro CC(=O)Nc1nc(O)c2[nH]cnc2n1 ZINC000000058129 28/59/75/166285975 MXSMRDDXWJSGMC-UHFFFAOYSA-N 0 193.166 AC 0.017 0 Anodyne ref ACAARN CC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 in-vitro O=C1C=CC(=O)N1c1ccc(O)cc1 ZINC000000059646 36/63/62/169366362 BLLFPKZTBLMEFG-UHFFFAOYSA-N -1 189.17 AC 0.822 3 Anodyne high ACAAHM O=C1C=CC(=O)N1c1ccc([O-])cc1 O=C1C=CC(=O)N1c1ccc(O)cc1 ZINC000000059646 36/63/61/169366361 BLLFPKZTBLMEFG-UHFFFAOYSA-N 0 189.17 AC 0.822 0 Anodyne ref ACAARN O=C1C=CC(=O)N1c1ccc(O)cc1 c1cnc(-c2ncccn2)nc1 ZINC000000085626 26/91/48/351269148 HKOAFLAGUQUJQG-UHFFFAOYSA-N 0 158.164 AC 0.934 0 Anodyne ref ACAARN c1cnc(-c2ncccn2)nc1 O=C(O)c1ccncc1C(=O)O ZINC000000105344 35/94/56/169359456 MUYSADWCWFFZKR-UHFFFAOYSA-N -2 167.12 AC 0.478 0 Anodyne ref ACAARL O=C([O-])c1ccncc1C(=O)[O-] in-vitro COC(=O)c1sc(N)nc1C ZINC000000107756 13/93/56/168139356 TYUGYIMCRDPMPJ-UHFFFAOYSA-N 0 172.209 AC 0.82 0 Anodyne ref ACAARN COC(=O)c1sc(N)nc1C CNC[C@H](O)c1cccc(O)c1 ZINC000000113355 01/30/31/168013031 SONNWYBIRXJNDC-VIFPVBQESA-N 1 167.208 AC 0.645 0 Anodyne ref ACAARO C[NH2+]C[C@H](O)c1cccc(O)c1 fda biogenic Nc1nnc(C2CC2)s1 ZINC000000115392 31/11/03/169311103 AVLUMBXGKFNNAS-UHFFFAOYSA-N 0 141.199 AC 0.998 0 Anodyne ref ACAARN Nc1nnc(C2CC2)s1 in-vitro NC[C@@H](O)c1cccc(O)c1 ZINC000000119283 20/47/92/169204792 LRCXRAABFLIVAI-MRVPVSSYSA-N 1 153.181 AC 0.384 0 Anodyne ref ACAARO [NH3+]C[C@@H](O)c1cccc(O)c1 in-man NC[C@H](O)c1cccc(O)c1 ZINC000000119286 21/41/32/169214132 LRCXRAABFLIVAI-QMMMGPOBSA-N 1 153.181 AC 0.384 0 Anodyne ref ACAARO [NH3+]C[C@H](O)c1cccc(O)c1 in-man Nc1ccc2c(c1)COC2=O ZINC000000122281 29/47/04/169294704 ISMUWQMUWFPFBZ-UHFFFAOYSA-N 0 149.149 AC 0.939 0 Anodyne ref ACAARN Nc1ccc2c(c1)COC2=O Nc1ccc2c(c1)C(=O)OC2 ZINC000000128638 29/51/13/169295113 ZIJZDNKZJZUROE-UHFFFAOYSA-N 0 149.149 AC 0.939 0 Anodyne ref ACAARN Nc1ccc2c(c1)C(=O)OC2 CN1C(=O)c2ccc(N)cc2C1=O ZINC000000135566 92/77/15/342927715 KMEBUNSLFRQSEM-UHFFFAOYSA-N 0 176.175 AC 0.495 0 Anodyne ref ACAARN CN1C(=O)c2ccc(N)cc2C1=O O=C(O)[C@@H]1CCC[C@H]1C(=O)O ZINC000000136656 34/72/95/169347295 ASJCSAKCMTWGAH-RFZPGFLSSA-N -2 158.153 AC 0.572 0 Anodyne ref ACAARL O=C([O-])[C@@H]1CCC[C@H]1C(=O)[O-] Cc1cc(C)nc(NN)n1 ZINC000000139160 92/76/86/342927686 PHTHKSNCQCCOHM-UHFFFAOYSA-N 1 138.174 AC 0.379 0 Anodyne ref ACAARO Cc1cc(C)[nH+]c(NN)n1 NC[C@@H]1CCCO1 ZINC000000151682 20/82/60/169208260 YNOGYQAEJGADFJ-YFKPBYRVSA-N 1 101.149 AC 0.124 0 Anodyne ref ACAARO [NH3+]C[C@@H]1CCCO1 in-vitro COc1ccc(N)c(N)c1 ZINC000000152529 25/50/30/168255030 AGAHETWGCFCMDK-UHFFFAOYSA-N 0 138.17 AC 0.86 0 Anodyne ref ACAARN COc1ccc(N)c(N)c1 in-vitro [O-][n+]1cccc(O)c1 ZINC000000152770 92/86/37/342928637 YMEZKRMAPQIBQH-UHFFFAOYSA-N 0 111.1 AC 0.026 2 Anodyne low ACAALN [O-][n+]1cccc(O)c1 [O-][n+]1cccc(O)c1 ZINC000000152770 92/86/34/342928634 YMEZKRMAPQIBQH-UHFFFAOYSA-N -1 111.1 AC 0.026 0 Anodyne ref ACAARM [O-]c1ccc[n+]([O-])c1 Cc1ccc(N)nn1 ZINC000000153000 92/86/03/342928603 KAZMCIGKULUUMR-UHFFFAOYSA-N 0 109.132 AC 0.367 0 Anodyne ref ACAARN Cc1ccc(N)nn1 CS(=O)(=O)c1ccc(O)cc1 ZINC000000153757 29/57/71/168295771 KECCFSZFXLAGJS-UHFFFAOYSA-N -1 172.205 AC 0.796 1 Anodyne mid ACAAMM CS(=O)(=O)c1ccc([O-])cc1 CS(=O)(=O)c1ccc(O)cc1 ZINC000000153757 29/57/68/168295768 KECCFSZFXLAGJS-UHFFFAOYSA-N 0 172.205 AC 0.796 0 Anodyne ref ACAARN CS(=O)(=O)c1ccc(O)cc1 CNCc1ccc(N)cc1 ZINC000000153939 01/81/47/168018147 FTAMTADBFJSWRE-UHFFFAOYSA-N 1 136.198 AC 0.988 0 Clean ref ACCARO C[NH2+]Cc1ccc(N)cc1 COC(=O)c1cccc(CN)c1 ZINC000000153955 13/49/74/168134974 OWBKDJSKHXGOJY-UHFFFAOYSA-N 1 165.192 AC 0.932 0 Anodyne ref ACAARO COC(=O)c1cccc(C[NH3+])c1 O=C(CCl)N1CCOCC1 ZINC000000154451 17/75/06/560177506 YMQRPXBBBOXHNZ-UHFFFAOYSA-N 0 163.604 AC 0.084 0 Reactive ref ACGARN O=C(CCl)N1CCOCC1 in-vitro N[C@@H]1c2ccccc2C[C@@H]1O ZINC000000154815 26/13/29/169261329 LOPKSXMQWBYUOI-DTWKUNHWSA-N 0 149.193 AC 0.603 3 Anodyne high ACAAHN N[C@@H]1c2ccccc2C[C@@H]1O N[C@@H]1c2ccccc2C[C@@H]1O ZINC000000154815 26/13/28/169261328 LOPKSXMQWBYUOI-DTWKUNHWSA-N 1 149.193 AC 0.603 0 Anodyne ref ACAARO [NH3+][C@@H]1c2ccccc2C[C@@H]1O NC(=S)c1ccncc1 ZINC000000154867 16/81/81/169168181 KPIIGXWUNXGGCP-UHFFFAOYSA-N 0 138.195 AC 0.716 2 Anodyne low ACAALN NC(=S)c1ccncc1 in-vitro Nc1nc(CC(=O)O)cs1 ZINC000000155667 30/42/98/169304298 DYCLHZPOADTVKK-UHFFFAOYSA-N -1 158.182 AC 0.352 0 Anodyne ref ACAARM Nc1nc(CC(=O)[O-])cs1 COC(=O)Cc1cccn1C ZINC000000156541 09/95/43/168099543 CGYVDYLHQYNGFC-UHFFFAOYSA-N 0 153.181 AC 0.741 0 Anodyne ref ACAARN COC(=O)Cc1cccn1C N=C(N)c1ccccn1 ZINC000000156702 14/16/84/169141684 KNXKVYCVGXFLES-UHFFFAOYSA-N 0 121.143 AC 0.366 3 Anodyne high ACAAHN N=C(N)c1ccccn1 N=C(N)c1ccccn1 ZINC000000156702 14/16/81/169141681 KNXKVYCVGXFLES-UHFFFAOYSA-N 1 121.143 AC 0.366 0 Anodyne ref ACAARO NC(=[NH2+])c1ccccn1 O=C(O)Cc1cccc(CC(=O)O)c1 ZINC000000157058 34/44/21/169344421 GDYYIJNDPMFMTB-UHFFFAOYSA-N -2 194.186 AC 0.941 0 Anodyne ref ACAARL O=C([O-])Cc1cccc(CC(=O)[O-])c1 NC(=O)c1ccc(O)cc1 ZINC000000157088 20/66/17/171206617 QXSAKPUBHTZHKW-UHFFFAOYSA-N -1 137.138 AC 0.491 3 Anodyne high ACAAHM NC(=O)c1ccc([O-])cc1 in-vitro NC(=O)c1ccc(O)cc1 ZINC000000157088 20/66/14/171206614 QXSAKPUBHTZHKW-UHFFFAOYSA-N 0 137.138 AC 0.491 0 Anodyne ref ACAARN NC(=O)c1ccc(O)cc1 in-vitro CC(C)S(=O)(=O)CC#N ZINC000000157096 56/40/93/166564093 FJZQCBCJTUWIOQ-UHFFFAOYSA-N 0 147.199 AC 0.333 0 Mild ref ACEARN CC(C)S(=O)(=O)CC#N O=C(O)c1ncccc1O ZINC000000157108 92/93/28/342929328 BRARRAHGNDUELT-UHFFFAOYSA-N 0 139.11 AC 0.485 2 Anodyne low ACAALN O=C([O-])c1[nH+]cccc1O in-man endogenous O=C(O)c1ncccc1O ZINC000000157108 92/93/26/342929326 BRARRAHGNDUELT-UHFFFAOYSA-N -1 139.11 AC 0.485 1 Anodyne mid ACAAMM O=C([O-])c1[nH+]cccc1[O-] in-man endogenous O=C(O)c1ncccc1O ZINC000000157108 92/93/25/342929325 BRARRAHGNDUELT-UHFFFAOYSA-N -1 139.11 AC 0.485 0 Anodyne ref ACAARM O=C([O-])c1ncccc1O in-man endogenous Nc1cc(C(=O)O)ccc1O ZINC000000157172 28/56/64/169285664 MRBKRZAPGUCWOS-UHFFFAOYSA-N -1 153.137 AC 0.673 0 Anodyne ref ACAARM Nc1cc(C(=O)[O-])ccc1O in-vitro NN1C(=O)c2ccccc2C1=O ZINC000000157180 23/40/58/169234058 KSILMCDYDAKOJD-UHFFFAOYSA-N 0 162.148 AC 0.156 0 Anodyne ref ACAARN NN1C(=O)c2ccccc2C1=O CN(C)CCCC(=O)O ZINC000000157327 83/26/76/167832676 OXOWTLDONRGYOT-UHFFFAOYSA-N 0 131.175 AC 0.413 0 Anodyne ref ACAARN C[NH+](C)CCCC(=O)[O-] Oc1ccccc1N1CCNCC1 ZINC000000157416 17/82/02/132178202 UORNTHBBLYBAJJ-UHFFFAOYSA-N 0 178.235 AC 0.802 3 Anodyne high ACAAHN Oc1ccccc1N1CCNCC1 in-vivo Oc1ccccc1N1CCNCC1 ZINC000000157416 17/81/98/132178198 UORNTHBBLYBAJJ-UHFFFAOYSA-N 1 178.235 AC 0.802 0 Anodyne ref ACAARO Oc1ccccc1N1CC[NH2+]CC1 in-vivo Nc1cccc(O)c1 ZINC000000157527 29/67/27/169296727 CWLKGDAVCFYWJK-UHFFFAOYSA-N 0 109.128 AC 0.974 0 Anodyne ref ACAARN Nc1cccc(O)c1 in-vitro biogenic Cc1cc(CO)c(O)c(CO)c1 ZINC000000157908 92/92/90/342929290 KUMMBDBTERQYCG-UHFFFAOYSA-N 0 168.192 AC 0.685 0 Anodyne ref ACAARN Cc1cc(CO)c(O)c(CO)c1 O=[N+]([O-])c1c(O)cc(O)cc1O ZINC000000157925 92/92/99/342929299 QSVQZFVXAUGEMT-UHFFFAOYSA-N -2 171.108 AC 0.712 3 Bother high ACBAHL O=[N+]([O-])c1c([O-])cc(O)cc1[O-] in-vitro O=[N+]([O-])c1c(O)cc(O)cc1O ZINC000000157925 92/92/98/342929298 QSVQZFVXAUGEMT-UHFFFAOYSA-N 0 171.108 AC 0.712 2 Bother low ACBALN O=[N+]([O-])c1c(O)cc(O)cc1O in-vitro O=[N+]([O-])c1c(O)cc(O)cc1O ZINC000000157925 92/92/96/342929296 QSVQZFVXAUGEMT-UHFFFAOYSA-N -1 171.108 AC 0.712 0 Bother ref ACBARM O=[N+]([O-])c1c([O-])cc(O)cc1O in-vitro O[C@@H]1CCCC[C@H]1O ZINC000000157937 27/15/15/351271515 PFURGBBHAOXLIO-PHDIDXHHSA-N 0 116.16 AC 0.282 0 Anodyne ref ACAARN O[C@@H]1CCCC[C@H]1O in-vitro O=C(O)c1ccco1 ZINC000000158555 99/20/91/170992091 SMNDYUVBFMFKNZ-UHFFFAOYSA-N -1 112.084 AC 0.978 0 Anodyne ref ACAARM O=C([O-])c1ccco1 in-man endogenous OCc1ccncc1 ZINC000000158595 27/14/80/351271480 PTMBWNZJOQBTBK-UHFFFAOYSA-N 0 109.128 AC 0.574 0 Anodyne ref ACAARN OCc1ccncc1 in-vitro NC(=S)c1ccco1 ZINC000000159594 92/97/52/342929752 OUZNHXMJEBIDSZ-UHFFFAOYSA-N 0 127.168 AC 0.914 0 Anodyne ref ACAARN NC(=S)c1ccco1 CCOC(=O)CC1(C)OCCO1 ZINC000000160855 33/07/28/167330728 XWEOGMYZFCHQNT-UHFFFAOYSA-N 0 174.196 AC 0.703 0 Anodyne ref ACAARN CCOC(=O)CC1(C)OCCO1 O=C1NC(=O)[C@H](c2ccccc2)N1 ZINC000000161829 93/01/37/342930137 NXQJDVBMMRCKQG-ZETCQYMHSA-N -1 176.175 AC 0.567 3 Anodyne high ACAAHM O=C1[N-]C(=O)[C@H](c2ccccc2)N1 in-vitro metabolite O=C1NC(=O)[C@H](c2ccccc2)N1 ZINC000000161829 93/01/35/342930135 NXQJDVBMMRCKQG-ZETCQYMHSA-N 0 176.175 AC 0.567 0 Anodyne ref ACAARN O=C1NC(=O)[C@H](c2ccccc2)N1 in-vitro metabolite O=C1NC(=O)[C@@H](c2ccccc2)N1 ZINC000000161833 93/02/12/342930212 NXQJDVBMMRCKQG-SSDOTTSWSA-N -1 176.175 AC 0.567 3 Anodyne high ACAAHM O=C1[N-]C(=O)[C@@H](c2ccccc2)N1 in-vitro metabolite O=C1NC(=O)[C@@H](c2ccccc2)N1 ZINC000000161833 93/02/11/342930211 NXQJDVBMMRCKQG-SSDOTTSWSA-N 0 176.175 AC 0.567 0 Anodyne ref ACAARN O=C1NC(=O)[C@@H](c2ccccc2)N1 in-vitro metabolite Cc1ncc(C#N)c(N)n1 ZINC000000165358 93/08/96/342930896 YBPNIILOUYAGIF-UHFFFAOYSA-N 0 134.142 AC 0.239 0 Mild ref ACEARN Cc1ncc(C#N)c(N)n1 in-vitro COC(=O)c1cncn1C ZINC000000167280 13/54/01/168135401 AKDPLDCXQNEMCL-UHFFFAOYSA-N 0 140.142 AC 0.207 0 Anodyne ref ACAARN COC(=O)c1cncn1C CCCc1nn(C)c(C(N)=O)c1N ZINC000000168940 93/08/07/342930807 PZMXDLWWQHYXGY-UHFFFAOYSA-N 0 182.227 AC 0.054 0 Anodyne ref ACAARN CCCc1nn(C)c(C(N)=O)c1N in-vitro COc1ccc(C(=O)CO)cc1 ZINC000000169340 24/49/16/168244916 YTOKFOPFITZGDM-UHFFFAOYSA-N 0 166.176 AC 0.87 0 Anodyne ref ACAARN COc1ccc(C(=O)CO)cc1 COC(=O)c1ccc[nH]c1=O ZINC000000169389 13/38/70/168133870 SILBTMNCGYLTOK-UHFFFAOYSA-N 0 153.137 AC 0.161 0 Anodyne ref ACAARN COC(=O)c1ccc[nH]c1=O O=C(CO)c1ccc([N+](=O)[O-])cc1 ZINC000000169831 32/19/08/169321908 DRGHCHSDUDQWHJ-UHFFFAOYSA-N 0 181.147 AC 0.77 0 Bother ref ACBARN O=C(CO)c1ccc([N+](=O)[O-])cc1 NOCc1ccc([N+](=O)[O-])cc1 ZINC000000169990 23/97/80/169239780 OJYSJFUYARGLPG-UHFFFAOYSA-N 0 168.152 AC 0.985 0 Bother ref ACBARN NOCc1ccc([N+](=O)[O-])cc1 in-vitro CC(C)C[C@H](N)CC(=O)O ZINC000000170350 49/50/94/166495094 MLYMSIKVLAPCAK-LURJTMIESA-N 0 145.202 AC 0.835 0 Anodyne ref ACAARN CC(C)C[C@H]([NH3+])CC(=O)[O-] in-vitro CC(C)C[C@@H](N)CC(=O)O ZINC000000170352 27/36/45/351273645 MLYMSIKVLAPCAK-ZCFIWIBFSA-N 0 145.202 AC 0.835 0 Anodyne ref ACAARN CC(C)C[C@@H]([NH3+])CC(=O)[O-] in-vitro O=C(c1ccco1)N1CCNCC1 ZINC000000236148 36/34/92/169363492 SADPINFEWFPMEA-UHFFFAOYSA-N 0 180.207 AC 0.325 1 Anodyne mid ACAAMN O=C(c1ccco1)N1CCNCC1 O=C(c1ccco1)N1CCNCC1 ZINC000000236148 36/34/91/169363491 SADPINFEWFPMEA-UHFFFAOYSA-N 1 180.207 AC 0.325 0 Anodyne ref ACAARO O=C(c1ccco1)N1CC[NH2+]CC1 O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1 ZINC000000236854 27/41/44/351274144 ZJLPIDVKNQXTKN-UHFFFAOYSA-N 0 193.162 AC 0.963 0 Bother ref ACBARN O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1 NCCc1ccc2c(c1)OCO2 ZINC000000259006 19/77/77/169197777 RRIRDPSOCUCGBV-UHFFFAOYSA-N 1 165.192 AC 0.916 0 Anodyne ref ACAARO [NH3+]CCc1ccc2c(c1)OCO2 in-vitro N[C@@H](Cc1ccc(O)cc1)C(=O)O ZINC000000266964 24/83/13/169248313 OUYCCCASQSFEME-QMMMGPOBSA-N 0 181.191 AC 0.347 0 Anodyne ref ACAARN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] fda endogenous CNC(=O)c1ccccc1N ZINC000000294877 97/53/28/167975328 KIMWOULVHFLJIU-UHFFFAOYSA-N 0 150.181 AC 0.628 0 Anodyne ref ACAARN CNC(=O)c1ccccc1N in-vitro CCc1cc(N)nc(N)n1 ZINC000000330466 93/32/91/342933291 FVSSMWRJBRKTOY-UHFFFAOYSA-N 0 138.174 AC 0.203 3 Anodyne high ACAAHN CCc1cc(N)nc(N)n1 CCc1cc(N)nc(N)n1 ZINC000000330466 93/32/90/342933290 FVSSMWRJBRKTOY-UHFFFAOYSA-N 1 138.174 AC 0.203 0 Anodyne ref ACAARO CCc1cc(N)nc(N)[nH+]1 COc1ccc[n+]([O-])c1 ZINC000000330857 26/62/79/168266279 CREDSSUYAKFWJO-UHFFFAOYSA-N 0 125.127 AC 0.329 0 Anodyne ref ACAARN COc1ccc[n+]([O-])c1 COc1ccc(N)nn1 ZINC000000331864 25/36/53/168253653 YPWBPONDYDVMLX-UHFFFAOYSA-N 0 125.131 AC 0.067 0 Anodyne ref ACAARN COc1ccc(N)nn1 Cc1nccc(N)n1 ZINC000000333686 93/39/59/342933959 GKVDLTTVBNOGNJ-UHFFFAOYSA-N 1 109.132 AC 0.367 2 Anodyne low ACAALO Cc1nc(N)cc[nH+]1 Cc1nccc(N)n1 ZINC000000333686 93/39/58/342933958 GKVDLTTVBNOGNJ-UHFFFAOYSA-N 0 109.132 AC 0.367 0 Anodyne ref ACAARN Cc1nccc(N)n1 Nc1cccc2nccn12 ZINC000000337657 29/73/39/169297339 XSNBOUDHWWROII-UHFFFAOYSA-N 1 133.154 AC 0.916 2 Anodyne low ACAALO Nc1cccc2[nH+]ccn12 in-vitro Nc1cccc2nccn12 ZINC000000337657 29/73/38/169297338 XSNBOUDHWWROII-UHFFFAOYSA-N 0 133.154 AC 0.916 0 Anodyne ref ACAARN Nc1cccc2nccn12 in-vitro Nc1ccc(Cn2cncn2)cc1 ZINC000000337935 93/43/04/342934304 ZGLQVRIVLWGDNA-UHFFFAOYSA-N 0 174.207 AC 0.909 0 Clean ref ACCARN Nc1ccc(Cn2cncn2)cc1 in-vitro Cc1ccc(S(N)(=O)=O)cc1 ZINC000000388056 93/55/39/342935539 LMYRWZFENFIFIT-UHFFFAOYSA-N 0 171.221 AC 0.642 0 Anodyne ref ACAARN Cc1ccc(S(N)(=O)=O)cc1 in-vivo NNc1ccccc1 ZINC000000388099 23/84/08/169238408 HKOOXMFOFWEVGF-UHFFFAOYSA-N 0 108.144 AC 0.972 0 Anodyne ref ACAARN NNc1ccccc1 in-vitro C[C@H]1CNC[C@@H](C)O1 ZINC000000388171 93/57/08/342935708 HNVIQLPOGUDBSU-OLQVQODUSA-N 0 115.176 AC 0.383 3 Anodyne high ACAAHN C[C@H]1CNC[C@@H](C)O1 C[C@H]1CNC[C@@H](C)O1 ZINC000000388171 93/57/06/342935706 HNVIQLPOGUDBSU-OLQVQODUSA-N 1 115.176 AC 0.383 0 Anodyne ref ACAARO C[C@H]1C[NH2+]C[C@@H](C)O1 C[C@@H]1CNC[C@@H](C)O1 ZINC000000388172 27/68/67/351276867 HNVIQLPOGUDBSU-PHDIDXHHSA-N 0 115.176 AC 0.383 3 Anodyne high ACAAHN C[C@@H]1CNC[C@@H](C)O1