PC-Compounds ::= { { id { id cid 1506381 }, atoms { aid { 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 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 26678, 10, -4 }, { 87723, 10, -4 }, { 56499, 10, -4 }, { 56499, 10, -4 }, { 78213, 10, -4 }, { 87723, 10, -4 }, { 75123, 10, -4 }, { 59605, 10, -4 }, { 47037, 10, -4 }, { 62335, 10, -4 }, { 47037, 10, -4 }, { 52927, 10, -4 }, { 38376, 10, -4 }, { 72335, 10, -4 }, { 38376, 10, -4 }, { 43142, 10, -4 }, { 56034, 10, -4 }, { 29716, 10, -4 }, { 29716, 10, -4 }, { 36464, 10, -4 }, { 78213, 10, -4 }, { 49355, 10, -4 }, { 3957, 10, -3 }, { 2, 10, 0 }, { 65075, 10, -4 }, { 63431, 10, -4 }, { 38376, 10, -4 }, { 38376, 10, -4 }, { 41216, 10, -4 }, { 621, 10, -2 }, { 24347, 10, -4 }, { 24347, 10, -4 }, { 51281, 10, -4 }, { 3543, 10, -3 }, { 79271, 10, -4 }, { 69058, 10, -4 }, { 24615, 10, -4 }, { 15859, 10, -4 }, { 15385, 10, -4 } }, y { { 18446, 10, -4 }, { -4868, 10, -4 }, { -182, 10, -3 }, { -17915, 10, -4 }, { -1778, 10, -4 }, { -14868, 10, -4 }, { -27468, 10, -4 }, { 7685, 10, -4 }, { -4868, 10, -4 }, { -9868, 10, -4 }, { -14868, 10, -4 }, { 15128, 10, -4 }, { 132, 10, -4 }, { -9868, 10, -4 }, { -19868, 10, -4 }, { 13066, 10, -4 }, { 24633, 10, -4 }, { -4868, 10, -4 }, { -14868, 10, -4 }, { 20509, 10, -4 }, { -17958, 10, -4 }, { 32076, 10, -4 }, { 30014, 10, -4 }, { 25889, 10, -4 }, { 4765, 10, -4 }, { 12564, 10, -4 }, { 6332, 10, -4 }, { -26068, 10, -4 }, { 7172, 10, -4 }, { 25912, 10, -4 }, { -1768, 10, -4 }, { -17968, 10, -4 }, { 37969, 10, -4 }, { 34628, 10, -4 }, { -32076, 10, -4 }, { -28758, 10, -4 }, { 3003, 10, -3 }, { 30504, 10, -4 }, { 21749, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 11, 12, 12, 13, 14, 15, 16, 17, 18, 20, 22 }, aid2 { 5, 6, 9, 10, 10, 11, 14, 21, 11, 13, 15, 16, 17, 18, 21, 19, 20, 22, 19, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 426, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07BB000000000000000000000000000000162C000003060 0000000000005801FC00001E00140000000C0CC19F0633F6B75C1400A1032662660082882D2132 A029D8203E7C9A8C6EA2C4F99B9430286CC093C8E827B0C0100E00000100000000200000020000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxa diazol-3-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(3-methoxyphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxa diazol-3-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxa diazol-3-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxa diazol-3-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-1,2,5-oxa diazol-3-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(1-m-anisylbenzimidazol-2-yl)furazan-3-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZTQIQQGRCNJUPF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "321.12257474" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "321.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 92, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "321.12257474" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }