PC-Compounds ::= { { id { id cid 70454721 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, n, n, n, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 25, 27, 26, 28, 12, 13, 14, 15, 16, 17, 8, 12, 18, 12, 19, 12, 37, 38, 19, 39, 17, 20, 17, 22, 22, 46, 47, 15, 29, 30, 16, 31, 32, 33, 34, 35, 36, 40, 41, 42, 43, 21, 23, 22, 24, 25, 44, 26, 45, 26, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 5, bottom 6, below 7, parity any, type tetrahedral } }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 108384, 10, -4 }, { 93602, 10, -4 }, { 100682, 10, -4 }, { 109429, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 115815, 10, -4 }, { 100294, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 106578, 10, -4 }, { 96074, 10, -4 }, { 114799, 10, -4 }, { 111667, 10, -4 }, { 120423, 10, -4 }, { 119964, 10, -4 }, { 99005, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 1246, 10, -4 }, { -19237, 10, -4 }, { 11004, 10, -4 }, { 1004, 10, -4 }, { 18083, 10, -4 }, { 24664, 10, -4 }, { 6223, 10, -4 }, { 28028, 10, -4 }, { 1004, 10, -4 }, { -13996, 10, -4 }, { -28996, 10, -4 }, { 16004, 10, -4 }, { 16004, 10, -4 }, { 1004, 10, -4 }, { 11004, 10, -4 }, { -3996, 10, -4 }, { -3996, 10, -4 }, { 11392, 10, -4 }, { 32096, 10, -4 }, { -3996, 10, -4 }, { -13996, 10, -4 }, { -18996, 10, -4 }, { 1351, 10, -4 }, { -19342, 10, -4 }, { -3788, 10, -4 }, { -14204, 10, -4 }, { 11246, 10, -4 }, { -29237, 10, -4 }, { 20754, 10, -4 }, { 20754, 10, -4 }, { -4822, 10, -4 }, { 2081, 10, -4 }, { 1683, 10, -3 }, { 9928, 10, -4 }, { -8745, 10, -4 }, { -8745, 10, -4 }, { 4307, 10, -4 }, { 2074, 10, -4 }, { 31128, 10, -4 }, { 6784, 10, -4 }, { 7243, 10, -4 }, { 16, 10, -1 }, { 3816, 10, -3 }, { 755, 10, -3 }, { -25542, 10, -4 }, { -32096, 10, -4 }, { -32096, 10, -4 }, { 11222, 10, -4 }, { 17446, 10, -4 }, { 11269, 10, -4 }, { -29261, 10, -4 }, { -35437, 10, -4 }, { -29213, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 20, 20, 21, 21, 23, 24, 25 }, aid2 { 17, 20, 17, 22, 7, 21, 23, 22, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 573, 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 "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BF0000000000000000000000000000001000000003C58 80000000000000B1F000001E00180000000C0CC19E0633F6F76A1400A003266364008288292122 A005B8A03EEC988D6EA2C4F8DB94342A7EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-y l]-6,7-dimethoxy-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)-1-piperaziny l]-6,7-dimethoxy-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)pipera zin-1-yl]-6,7-dimethoxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3-amino-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1-y l]-6,7-dimethoxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-(3-azanyl-2-methyl-1H-1,2,4-triazol-3-yl)piperazin-1- yl]-6,7-dimethoxy-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2 -methyl-1H-1,2,4-triazol-3-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H25N9O2/c1-24-17(19,20-10-21-24)26-6-4-25(5-7- 26)16-22-12-9-14(28-3)13(27-2)8-11(12)15(18)23-16/h8-10H,4-7,19H2,1-3H3,(H,20, 21)(H2,18,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOEBCWITLIXAKA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.21312107" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H25N9O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(N=CN1)(N)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(N=CN1)(N)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.21312107" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }