PC-Compounds ::= { { id { id cid 68205110 }, 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 }, element { 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, 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, 5, 6, 6, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 7, 11, 31, 7, 13, 8, 13, 25, 30, 6, 7, 8, 9, 10, 12, 16, 17, 14, 32, 15, 33, 34, 14, 35, 18, 36, 19, 20, 21, 37, 22, 38, 24, 25, 26, 39, 27, 40, 23, 41, 23, 42, 43, 29, 44, 45, 28, 46, 28, 47, 48, 30, 49, 50 }, order { single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 62398, 10, -4 }, { 66058, 10, -4 }, { 57398, 10, -4 }, { 83378, 10, -4 }, { 48737, 10, -4 }, { 39798, 10, -4 }, { 57398, 10, -4 }, { 48737, 10, -4 }, { 34898, 10, -4 }, { 30737, 10, -4 }, { 72398, 10, -4 }, { 39798, 10, -4 }, { 66058, 10, -4 }, { 30737, 10, -4 }, { 77398, 10, -4 }, { 39998, 10, -4 }, { 24899, 10, -4 }, { 74718, 10, -4 }, { 72398, 10, -4 }, { 87398, 10, -4 }, { 35099, 10, -4 }, { 2, 10, 0 }, { 25099, 10, -4 }, { 83378, 10, -4 }, { 74718, 10, -4 }, { 77398, 10, -4 }, { 92398, 10, -4 }, { 87398, 10, -4 }, { 92039, 10, -4 }, { 92039, 10, -4 }, { 59298, 10, -4 }, { 2538, 10, -3 }, { 78224, 10, -4 }, { 71321, 10, -4 }, { 3987, 10, -3 }, { 2538, 10, -3 }, { 46198, 10, -4 }, { 21737, 10, -4 }, { 66198, 10, -4 }, { 90498, 10, -4 }, { 38261, 10, -4 }, { 138, 10, -2 }, { 22062, 10, -4 }, { 83378, 10, -4 }, { 69349, 10, -4 }, { 74298, 10, -4 }, { 98598, 10, -4 }, { 90498, 10, -4 }, { 97408, 10, -4 }, { 97408, 10, -4 } }, y { { -8839, 10, -4 }, { 4821, 10, -4 }, { 1982, 10, -3 }, { 3482, 10, -3 }, { 4821, 10, -4 }, { -526, 10, -4 }, { -179, 10, -4 }, { 1482, 10, -3 }, { -9244, 10, -4 }, { 4612, 10, -4 }, { -884, 10, -3 }, { 20167, 10, -4 }, { 1482, 10, -3 }, { 15029, 10, -4 }, { -175, 10, -2 }, { -17846, 10, -4 }, { -936, 10, -3 }, { 1982, 10, -3 }, { -2616, 10, -3 }, { -175, 10, -2 }, { -26563, 10, -4 }, { -18077, 10, -4 }, { -26679, 10, -4 }, { 1482, 10, -3 }, { 2982, 10, -3 }, { -3482, 10, -3 }, { -2616, 10, -3 }, { -3482, 10, -3 }, { 1982, 10, -3 }, { 2982, 10, -3 }, { -14209, 10, -4 }, { 1492, 10, -4 }, { -6719, 10, -4 }, { -2734, 10, -4 }, { 26367, 10, -4 }, { 18149, 10, -4 }, { -17774, 10, -4 }, { -4026, 10, -4 }, { -2616, 10, -3 }, { -12131, 10, -4 }, { -31896, 10, -4 }, { -18149, 10, -4 }, { -32083, 10, -4 }, { 8621, 10, -4 }, { 3292, 10, -3 }, { -40189, 10, -4 }, { -2616, 10, -3 }, { -4019, 10, -3 }, { 1672, 10, -3 }, { 3292, 10, -3 } }, 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, 5, 6, 8, 9, 9, 10, 12, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 24, 26, 27, 29 }, aid2 { 7, 13, 8, 13, 25, 30, 6, 7, 8, 10, 12, 16, 17, 14, 14, 19, 20, 21, 22, 24, 25, 26, 27, 23, 23, 29, 28, 28, 30 } } } } } }, 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 { 513, 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 4 }, { 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 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 C1020000000000B1FC00001C00100000000C08C11F043DF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00E80000040001200000000008000 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 "N-benzyl-5-phenyl-2-(3-pyridyl)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 "2021.10.14" }, value sval "5-phenyl-N-(phenylmethyl)-2-(3-pyridinyl)-4-quinazolinamine" }, { 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 "N-benzyl-5-phenyl-2-pyridin-3-ylquinazolin-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 "N-benzyl-5-phenyl-2-pyridin-3-ylquinazolin-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 "5-phenyl-N-(phenylmethyl)-2-pyridin-3-yl-quinazolin-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 "benzyl-[5-phenyl-2-(3-pyridyl)quinazolin-4-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/C26H20N4/c1-3-9-19(10-4-1)17-28-26-24-22(20-11-5- 2-6-12-20)14-7-15-23(24)29-25(30-26)21-13-8-16-27-18-21/h1-16,18H,17H2,(H,28,2 9,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IORICPVQMBZJEL-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 { 56, 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 "388.16879665" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H20N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "388.5" }, { 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)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CC= C5" }, { 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)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=CC=C4)C5=CN=CC= C5" }, { 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 { 507, 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 "388.16879665" } }, count { heavy-atom 30, 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 } } }