1506381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 22 22 23 24 24 24 20 24 5 6 8 9 10 10 11 14 21 21 35 36 12 25 26 11 13 14 15 16 17 18 27 21 19 28 20 29 22 30 19 31 32 23 23 33 34 37 38 39 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.6678 8.7723 5.6499 5.6499 7.8213 8.7723 7.5123 5.9605 4.7037 6.2335 4.7037 5.2927 3.8376 7.2335 3.8376 4.3142 5.6034 2.9716 2.9716 3.6464 7.8213 4.9355 3.957 2 6.5075 6.3431 3.8376 3.8376 4.1216 6.21 2.4347 2.4347 5.1281 3.543 7.9271 6.9058 2.4615 1.5859 1.5385 1.8446 -0.4868 -0.182 -1.7915 -0.1778 -1.4868 -2.7468 0.7685 -0.4868 -0.9868 -1.4868 1.5128 0.0132 -0.9868 -1.9868 1.3066 2.4633 -0.4868 -1.4868 2.0509 -1.7958 3.2076 3.0014 2.5889 0.4765 1.2564 0.6332 -2.6068 0.7172 2.5912 -0.1768 -1.7968 3.7969 3.4628 -3.2076 -2.8758 3.003 3.0504 2.1749 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 9 9 11 12 12 13 14 15 16 17 18 20 22 5 6 9 10 10 11 14 21 11 13 15 16 17 18 21 19 20 22 19 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB000000000000000000000000000000162C0000030600000000000005801FC00001E00140000000C0CC19F0633F6B75C1400A1032662660082882D2132A029D8203E7C9A8C6EA2C4F99B9430286CC093C8E827B0C0100E00000100000000200000020000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(3-methoxyphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(1-m-anisylbenzimidazol-2-yl)furazan-3-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H15N5O2/c1-23-12-6-4-5-11(9-12)10-22-14-8-3-2-7-13(14)19-17(22)15-16(18)21-24-20-15/h2-9H,10H2,1H3,(H2,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTQIQQGRCNJUPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.12257474 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H15N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.12257474 24 0 0 0 0 0 0 0 1 -1