PC-Compounds ::= { { id { id cid 70134007 }, 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 { cl, o, o, o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 20, 11, 16, 13, 28, 21, 30, 10, 15, 33, 9, 19, 10, 19, 9, 10, 12, 14, 13, 14, 13, 31, 32, 18, 20, 17, 34, 35, 22, 23, 21, 36, 37, 24, 25, 26, 38, 27, 39, 25, 40, 41, 29, 42, 29, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 80554, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 115424, 10, -4 }, { 80785, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89387, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 98105, 10, -4 }, { 89962, 10, -4 }, { 89271, 10, -4 }, { 106707, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97873, 10, -4 }, { 106591, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 124026, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 7538, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 98176, 10, -4 }, { 95319, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 97802, 10, -4 }, { 111924, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 14631, 10, -4 }, { 120864, 10, -4 }, { 129359, 10, -4 }, { 127188, 10, -4 } }, y { { -40072, 10, -4 }, { 10272, 10, -4 }, { -9728, 10, -4 }, { -20474, 10, -4 }, { -20074, 10, -4 }, { 10619, 10, -4 }, { -4936, 10, -4 }, { -4728, 10, -4 }, { 5272, 10, -4 }, { -10074, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { -4728, 10, -4 }, { 10272, 10, -4 }, { -25173, 10, -4 }, { 20272, 10, -4 }, { 25272, 10, -4 }, { -20274, 10, -4 }, { 5481, 10, -4 }, { -35173, 10, -4 }, { -25374, 10, -4 }, { 20272, 10, -4 }, { 35272, 10, -4 }, { -40272, 10, -4 }, { -35373, 10, -4 }, { 25272, 10, -4 }, { 40272, 10, -4 }, { -19728, 10, -4 }, { 35272, 10, -4 }, { -25574, 10, -4 }, { -15928, 10, -4 }, { 16472, 10, -4 }, { -23111, 10, -4 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { -14074, 10, -4 }, { 8601, 10, -4 }, { 14072, 10, -4 }, { 38372, 10, -4 }, { -46472, 10, -4 }, { -38535, 10, -4 }, { 22172, 10, -4 }, { 46472, 10, -4 }, { -19728, 10, -4 }, { -25928, 10, -4 }, { -19728, 10, -4 }, { 38372, 10, -4 }, { -30907, 10, -4 }, { -28736, 10, -4 }, { -20241, 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, 11, 11, 12, 15, 15, 17, 17, 18, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 9, 19, 10, 19, 9, 10, 12, 14, 13, 14, 13, 18, 20, 22, 23, 21, 24, 25, 26, 27, 25, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 522, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 C1000000000000B1F400001E02100000000C0EA19E2637F6F6C81400A003266364008288293127 A009D8203EEE988D2EE2C5FBDBC63C2AEED01BCAE827B0D0330E206001020002401040C0020400 048020000000000000'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 "7-benzyloxy-N-(2-chloro-5-methoxy-phenyl)-6-methoxy-quinaz olin-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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-phenylmethoxy-4-q uinazolinamine" }, { 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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-phenylmeth oxyquinazolin-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 "N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-phenylmethoxyquin azolin-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 "N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-phenylmethoxy -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 "(7-benzoxy-6-methoxy-quinazolin-4-yl)-(2-chloro-5-methoxy- phenyl)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/C23H20ClN3O3/c1-28-16-8-9-18(24)20(10-16)27-23-17 -11-21(29-2)22(12-19(17)25-14-26-23)30-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3 ,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVOCWZYBTQUVLK-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 { 55, 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 "421.1193192" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4=CC=CC=C4" }, { 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 { 655, 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 "421.1193192" } }, 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 } } }