PC-Compounds ::= { { id { id cid 57415502 }, 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 { 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, c, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 6, 8, 34, 8, 24, 9, 24, 26, 29, 8, 9, 13, 7, 32, 33, 14, 15, 12, 12, 16, 17, 18, 19, 20, 35, 16, 36, 18, 37, 19, 38, 39, 22, 23, 40, 41, 21, 25, 26, 42, 27, 43, 28, 44, 45, 29, 46, 31, 30, 47, 30, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, 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, 51, 52, 53 }, conformers { { x { { 72125, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 80033, 10, -4 }, { 63301, 10, -4 }, { 80727, 10, -4 }, { 80611, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 8038, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71894, 10, -4 }, { 89213, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71778, 10, -4 }, { 89098, 10, -4 }, { 80264, 10, -4 }, { 88866, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 71547, 10, -4 }, { 88751, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71431, 10, -4 }, { 2, 10, 0 }, { 97352, 10, -4 }, { 8682, 10, -3 }, { 82915, 10, -4 }, { 6672, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 66561, 10, -4 }, { 94618, 10, -4 }, { 40611, 10, -4 }, { 66373, 10, -4 }, { 94431, 10, -4 }, { 94271, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 86659, 10, -4 }, { 66214, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 66026, 10, -4 }, { 14631, 10, -4 }, { 94191, 10, -4 }, { 102686, 10, -4 }, { 100514, 10, -4 } }, y { { 9975, 10, -4 }, { 25113, 10, -4 }, { 40668, 10, -4 }, { -55121, 10, -4 }, { 25321, 10, -4 }, { 4875, 10, -4 }, { -5124, 10, -4 }, { 19974, 10, -4 }, { 35321, 10, -4 }, { 35321, 10, -4 }, { -25123, 10, -4 }, { 40321, 10, -4 }, { 20321, 10, -4 }, { -10024, 10, -4 }, { -10224, 10, -4 }, { 25321, 10, -4 }, { 40321, 10, -4 }, { -20023, 10, -4 }, { -20223, 10, -4 }, { -35122, 10, -4 }, { -40222, 10, -4 }, { 50321, 10, -4 }, { 35321, 10, -4 }, { 35529, 10, -4 }, { -40022, 10, -4 }, { -50221, 10, -4 }, { 55321, 10, -4 }, { 40321, 10, -4 }, { -50021, 10, -4 }, { 50321, 10, -4 }, { -55321, 10, -4 }, { 3728, 10, -4 }, { 10676, 10, -4 }, { 6937, 10, -4 }, { 46521, 10, -4 }, { 14121, 10, -4 }, { -6862, 10, -4 }, { -7186, 10, -4 }, { 22221, 10, -4 }, { -23061, 10, -4 }, { -23385, 10, -4 }, { -37184, 10, -4 }, { 53421, 10, -4 }, { 29121, 10, -4 }, { 3865, 10, -3 }, { -3686, 10, -3 }, { 61521, 10, -4 }, { 37221, 10, -4 }, { -53059, 10, -4 }, { 53421, 10, -4 }, { -60654, 10, -4 }, { -58483, 10, -4 }, { -49988, 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, 5, 7, 7, 9, 10, 10, 11, 11, 13, 14, 15, 17, 17, 20, 20, 21, 22, 23, 25, 27, 28 }, aid2 { 8, 24, 9, 24, 26, 29, 8, 9, 13, 14, 15, 12, 12, 16, 18, 19, 16, 18, 19, 22, 23, 21, 25, 26, 27, 28, 29, 30, 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 { 539, 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 C1020000000000B1FC00001C00100000000C08C11E043FF0F6C81000A003366764008280293102 A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000 040000000000000000'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-[[4-(2-methyl-4-pyridyl)phenyl]methyl]-7-phenyl-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 "N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-7-phenyl-4-quin azolinamine" }, { 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-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenyl 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 "N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenylquinazo lin-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 "N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenyl-quinaz olin-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 "[4-(2-methyl-4-pyridyl)benzyl]-(7-phenylquinazolin-4-yl)am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H22N4/c1-19-15-24(13-14-28-19)22-9-7-20(8-10-2 2)17-29-27-25-12-11-23(16-26(25)30-18-31-27)21-5-3-2-4-6-21/h2-16,18H,17H2,1H3 ,(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 "NNERTDPGKUHQDV-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 { 59, 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 "402.18444672" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H22N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=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 "CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=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 "402.18444672" } }, 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 } } }