PC-Compounds ::= { { id { id cid 59361926 }, 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, 54, 55 }, element { cl, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 10, 20, 18, 21, 12, 28, 25, 32, 9, 14, 14, 16, 9, 11, 16, 13, 11, 12, 33, 13, 34, 15, 17, 19, 18, 35, 22, 23, 36, 25, 37, 38, 24, 39, 40, 23, 41, 42, 26, 27, 43, 44, 29, 45, 30, 46, 47, 48, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 72506, 10, -4 }, { 37205, 10, -4 }, { 115807, 10, -4 }, { 37205, 10, -4 }, { 28641, 10, -4 }, { 72506, 10, -4 }, { 81166, 10, -4 }, { 63846, 10, -4 }, { 63846, 10, -4 }, { 45846, 10, -4 }, { 54906, 10, -4 }, { 45846, 10, -4 }, { 54906, 10, -4 }, { 81166, 10, -4 }, { 89826, 10, -4 }, { 72506, 10, -4 }, { 98487, 10, -4 }, { 107147, 10, -4 }, { 89826, 10, -4 }, { 37243, 10, -4 }, { 124468, 10, -4 }, { 107147, 10, -4 }, { 98487, 10, -4 }, { 133128, 10, -4 }, { 28602, 10, -4 }, { 133128, 10, -4 }, { 141788, 10, -4 }, { 37243, 10, -4 }, { 141788, 10, -4 }, { 150448, 10, -4 }, { 150448, 10, -4 }, { 2, 10, 0 }, { 54978, 10, -4 }, { 54978, 10, -4 }, { 98487, 10, -4 }, { 84457, 10, -4 }, { 39386, 10, -4 }, { 43345, 10, -4 }, { 128453, 10, -4 }, { 120482, 10, -4 }, { 112516, 10, -4 }, { 98487, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 127758, 10, -4 }, { 141788, 10, -4 }, { 43443, 10, -4 }, { 37267, 10, -4 }, { 31043, 10, -4 }, { 141788, 10, -4 }, { 155818, 10, -4 }, { 155818, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -12346, 10, -4 }, { -2587, 10, -4 }, { 12654, 10, -4 }, { 17896, 10, -4 }, { -27621, 10, -4 }, { 17654, 10, -4 }, { 2654, 10, -4 }, { 2654, 10, -4 }, { 12654, 10, -4 }, { 2446, 10, -4 }, { -2693, 10, -4 }, { 12862, 10, -4 }, { 18001, 10, -4 }, { 12654, 10, -4 }, { 17654, 10, -4 }, { -2346, 10, -4 }, { 12654, 10, -4 }, { 17654, 10, -4 }, { 27654, 10, -4 }, { -12587, 10, -4 }, { 17654, 10, -4 }, { 27654, 10, -4 }, { 32654, 10, -4 }, { 12654, 10, -4 }, { -17621, 10, -4 }, { 2654, 10, -4 }, { 17654, 10, -4 }, { 27895, 10, -4 }, { -2346, 10, -4 }, { 12654, 10, -4 }, { 2654, 10, -4 }, { -32654, 10, -4 }, { -8892, 10, -4 }, { 242, 10, -2 }, { 6454, 10, -4 }, { 30754, 10, -4 }, { -18405, 10, -4 }, { -11487, 10, -4 }, { 22404, 10, -4 }, { 22404, 10, -4 }, { 30754, 10, -4 }, { 38854, 10, -4 }, { -11803, 10, -4 }, { -18721, 10, -4 }, { -446, 10, -4 }, { 23854, 10, -4 }, { 27872, 10, -4 }, { 34095, 10, -4 }, { 27919, 10, -4 }, { -8546, 10, -4 }, { 15754, 10, -4 }, { -446, 10, -4 }, { -27297, 10, -4 }, { -35775, 10, -4 }, { -38011, 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 }, aid1 { 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 15, 15, 17, 18, 19, 22, 24, 24, 26, 27, 29, 30 }, aid2 { 9, 14, 14, 16, 9, 11, 16, 13, 11, 12, 13, 17, 19, 18, 22, 23, 23, 26, 27, 29, 30, 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 { 55, 10, 1 } }, { 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 0 }, { 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 9 }, { 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 '00000371E07B38000400000000000000000000000000000000003C60 C1000000000000B1F400001E02000000000C0EA19F2233D6F6081400A003266264008288292126 A009982036EE988D2EA2C5FBDB863C2AEEC01BCAE827B0D0330E20400102000240004080020400 048000000000000000'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-(3-benzyloxyphenyl)-4-chloro-7-methoxy-6-(2-methoxyethox y)quinazoline" }, { 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-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyp henyl)quinazoline" }, { 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-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyp henyl)quinazoline" }, { 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-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyp henyl)quinazoline" }, { 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-chloranyl-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmetho xyphenyl)quinazoline" }, { 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-(3-benzoxyphenyl)-4-chloro-7-methoxy-6-(2-methoxyethoxy) quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23ClN2O4/c1-29-11-12-31-23-14-20-21(15-22(23) 30-2)27-25(28-24(20)26)18-9-6-10-19(13-18)32-16-17-7-4-3-5-8-17/h3-10,13-15H,1 1-12,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZJCZDZCANWGPDD-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 { 54, 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 "450.1346349" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23ClN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)OCC4=CC=CC=C4)C l)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COCCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)OCC4=CC=CC=C4)C l)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 627, 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 "450.1346349" } }, count { heavy-atom 32, 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 } } }