PC-Compounds ::= { { id { id cid 70682807 }, 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 }, element { cl, o, o, n, n, n, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 20, 11, 19, 12, 21, 9, 14, 28, 8, 18, 9, 18, 8, 9, 10, 13, 11, 26, 12, 13, 27, 15, 17, 16, 29, 20, 23, 22, 30, 31, 24, 32, 33, 22, 25, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 106532, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72125, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80727, 10, -4 }, { 80611, 10, -4 }, { 89213, 10, -4 }, { 89444, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 97931, 10, -4 }, { 3732, 10, -3 }, { 98046, 10, -4 }, { 89098, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6672, 10, -3 }, { 75206, 10, -4 }, { 89516, 10, -4 }, { 86659, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 103451, 10, -4 }, { 82898, 10, -4 }, { 89026, 10, -4 }, { 95297, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { -27973, 10, -4 }, { 2772, 10, -4 }, { 22772, 10, -4 }, { -7574, 10, -4 }, { 23119, 10, -4 }, { 7564, 10, -4 }, { 7772, 10, -4 }, { 17772, 10, -4 }, { 2426, 10, -4 }, { 2772, 10, -4 }, { 7772, 10, -4 }, { 17772, 10, -4 }, { 22772, 10, -4 }, { -12674, 10, -4 }, { -22673, 10, -4 }, { -27773, 10, -4 }, { -7774, 10, -4 }, { 1798, 10, -3 }, { 7772, 10, -4 }, { -22873, 10, -4 }, { 32772, 10, -4 }, { -12874, 10, -4 }, { -37772, 10, -4 }, { 2772, 10, -4 }, { 37772, 10, -4 }, { -3428, 10, -4 }, { 28972, 10, -4 }, { -10612, 10, -4 }, { -25711, 10, -4 }, { -1575, 10, -4 }, { 21101, 10, -4 }, { 12522, 10, -4 }, { 12522, 10, -4 }, { 31696, 10, -4 }, { 38598, 10, -4 }, { -9836, 10, -4 }, { -377, 10, -2 }, { -43972, 10, -4 }, { -37844, 10, -4 }, { 8141, 10, -4 }, { -328, 10, -4 }, { -2597, 10, -4 }, { 43142, 10, -4 }, { 40872, 10, -4 }, { 32403, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 12, 14, 14, 15, 16, 17, 20 }, aid2 { 8, 18, 9, 18, 8, 9, 10, 13, 11, 12, 13, 15, 17, 16, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 414, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0EA19E2637F6F6C81400A003266364008288293127 A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404142000340004080828400 068000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-methyl-phenyl)-6,7-diethoxy-quinazolin-4-ami ne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-methylphenyl)-6,7-diethoxy-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-methylphenyl)-6,7-diethoxyquinazolin- 4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloro-3-methylphenyl)-6,7-diethoxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-chloranyl-3-methyl-phenyl)-6,7-diethoxy-quinazolin-4- amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-chloro-3-methyl-phenyl)-(6,7-diethoxyquinazolin-4-yl)am ine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H20ClN3O2/c1-4-24-17-9-14-16(10-18(17)25-5-2)2 1-11-22-19(14)23-13-6-7-15(20)12(3)8-13/h6-11H,4-5H2,1-3H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FTVNPAIKBAHGAF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 51, 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 "357.1244046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H20ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 563, 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 "357.1244046" } }, count { heavy-atom 25, 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 } } }