PC-Compounds ::= { { id { id cid 51030832 }, 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 }, element { n, n, n, n, n, n, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 16, 33, 9, 14, 10, 14, 20, 30, 25, 28, 27, 50, 51, 8, 9, 10, 11, 12, 13, 18, 19, 15, 32, 15, 34, 17, 37, 20, 35, 36, 23, 25, 21, 38, 22, 39, 26, 24, 40, 24, 41, 27, 42, 43, 44, 29, 45, 28, 46, 31, 47, 31, 48, 49 }, order { single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 62398, 10, -4 }, { 66058, 10, -4 }, { 57398, 10, -4 }, { 87398, 10, -4 }, { 83378, 10, -4 }, { 100699, 10, -4 }, { 48737, 10, -4 }, { 39798, 10, -4 }, { 57398, 10, -4 }, { 48737, 10, -4 }, { 34898, 10, -4 }, { 30737, 10, -4 }, { 39798, 10, -4 }, { 66058, 10, -4 }, { 30737, 10, -4 }, { 72398, 10, -4 }, { 74718, 10, -4 }, { 24899, 10, -4 }, { 39998, 10, -4 }, { 77398, 10, -4 }, { 2, 10, 0 }, { 35099, 10, -4 }, { 83378, 10, -4 }, { 25099, 10, -4 }, { 74718, 10, -4 }, { 72398, 10, -4 }, { 92039, 10, -4 }, { 92039, 10, -4 }, { 77398, 10, -4 }, { 92398, 10, -4 }, { 87398, 10, -4 }, { 2538, 10, -3 }, { 59298, 10, -4 }, { 3987, 10, -3 }, { 78224, 10, -4 }, { 71321, 10, -4 }, { 2538, 10, -3 }, { 21737, 10, -4 }, { 46198, 10, -4 }, { 138, 10, -2 }, { 38261, 10, -4 }, { 83378, 10, -4 }, { 22062, 10, -4 }, { 69349, 10, -4 }, { 66198, 10, -4 }, { 97408, 10, -4 }, { 74298, 10, -4 }, { 98598, 10, -4 }, { 90498, 10, -4 }, { 106068, 10, -4 }, { 100699, 10, -4 } }, y { { -8839, 10, -4 }, { 4821, 10, -4 }, { 1982, 10, -3 }, { -175, 10, -2 }, { 3482, 10, -3 }, { 1482, 10, -3 }, { 4821, 10, -4 }, { -526, 10, -4 }, { -179, 10, -4 }, { 1482, 10, -3 }, { -9244, 10, -4 }, { 4612, 10, -4 }, { 20167, 10, -4 }, { 1482, 10, -3 }, { 15029, 10, -4 }, { -884, 10, -3 }, { 1982, 10, -3 }, { -936, 10, -3 }, { -17846, 10, -4 }, { -175, 10, -2 }, { -18077, 10, -4 }, { -26563, 10, -4 }, { 1482, 10, -3 }, { -26679, 10, -4 }, { 2982, 10, -3 }, { -2616, 10, -3 }, { 1982, 10, -3 }, { 2982, 10, -3 }, { -3482, 10, -3 }, { -2616, 10, -3 }, { -3482, 10, -3 }, { 1492, 10, -4 }, { -14209, 10, -4 }, { 26367, 10, -4 }, { -6719, 10, -4 }, { -2734, 10, -4 }, { 18149, 10, -4 }, { -4026, 10, -4 }, { -17774, 10, -4 }, { -18149, 10, -4 }, { -31896, 10, -4 }, { 8621, 10, -4 }, { -32083, 10, -4 }, { 3292, 10, -3 }, { -2616, 10, -3 }, { 3292, 10, -3 }, { -40189, 10, -4 }, { -2616, 10, -3 }, { -4019, 10, -3 }, { 1792, 10, -3 }, { 8621, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 7, 8, 10, 11, 11, 12, 13, 17, 17, 18, 19, 20, 21, 22, 23, 26, 27, 29, 30 }, aid2 { 9, 14, 10, 14, 20, 30, 25, 28, 8, 9, 10, 12, 13, 18, 19, 15, 15, 23, 25, 21, 22, 26, 24, 24, 27, 29, 28, 31, 31 } } } } } }, 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 { 552, 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 2 }, { 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 5 }, { 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 '00000371E07B80000000000000000000000000000000000000003C78 B1020000000000B1FE00001C00100000000C08C11F043DF0F6C81000A003366764008280293112 A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000040001200000000008000 240000000000000000'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 "2-(5-amino-3-pyridyl)-5-phenyl-N-(2-pyridylmethyl)quinazol in-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(5-amino-3-pyridinyl)-5-phenyl-N-(2-pyridinylmethyl)-4-q uinazolinamine" }, { 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 "2-(5-aminopyridin-3-yl)-5-phenyl-N-(pyridin-2-ylmet hyl)quinazolin-4-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 "2-(5-aminopyridin-3-yl)-5-phenyl-N-(pyridin-2-ylmethyl)qui nazolin-4-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 "2-(5-azanylpyridin-3-yl)-5-phenyl-N-(pyridin-2-ylmethyl)qu inazolin-4-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 "[2-(5-amino-3-pyridyl)-5-phenyl-quinazolin-4-yl]-(2-pyridy lmethyl)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/C25H20N6/c26-19-13-18(14-27-15-19)24-30-22-11-6-1 0-21(17-7-2-1-3-8-17)23(22)25(31-24)29-16-20-9-4-5-12-28-20/h1-15H,16,26H2,(H, 29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QHIYHJYIEGGUOX-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 { 39, 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 "404.17494466" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C3C(=CC=C2)N=C(N=C3NCC4=CC=CC=N4)C5=CC(=CN =C5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C3C(=CC=C2)N=C(N=C3NCC4=CC=CC=N4)C5=CC(=CN =C5)N" }, { 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 { 896, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.17494466" } }, count { heavy-atom 31, 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 } } }