PC-Compounds ::= { { id { id cid 69313870 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 20, 23, 8, 9, 8, 10, 9, 14, 29, 6, 7, 8, 24, 7, 25, 26, 27, 28, 11, 11, 12, 13, 15, 30, 17, 31, 16, 32, 33, 17, 34, 18, 19, 35, 20, 36, 21, 37, 22, 22, 38, 39, 40, 41, 42 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 73981, 10, -4 }, { 68981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 59597, 10, -4 }, { 75058, 10, -4 }, { 79807, 10, -4 }, { 7373, 10, -3 }, { 64231, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 41291, 10, -4 }, { 55321, 10, -4 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 } }, y { { -3183, 10, -3 }, { 1817, 10, -3 }, { 3317, 10, -3 }, { 317, 10, -3 }, { 3317, 10, -3 }, { 3317, 10, -3 }, { 4183, 10, -3 }, { 2817, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { 1817, 10, -3 }, { 33516, 10, -4 }, { 12823, 10, -4 }, { -183, 10, -3 }, { 28378, 10, -4 }, { -1183, 10, -3 }, { 17962, 10, -4 }, { -1683, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -2683, 10, -3 }, { -3183, 10, -3 }, { -4183, 10, -3 }, { 37554, 10, -4 }, { 27064, 10, -4 }, { 3529, 10, -3 }, { 45815, 10, -4 }, { 45815, 10, -4 }, { 7, 10, -3 }, { 39716, 10, -4 }, { 6624, 10, -4 }, { -2907, 10, -4 }, { 3996, 10, -4 }, { 31499, 10, -4 }, { 14841, 10, -4 }, { -1373, 10, -3 }, { -1373, 10, -3 }, { -2993, 10, -3 }, { -3803, 10, -3 }, { -4183, 10, -3 }, { -4803, 10, -3 }, { -4183, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 9, 10, 10, 11, 12, 13, 15, 16, 16, 18, 19, 20, 21 }, aid2 { 8, 9, 8, 10, 11, 11, 12, 13, 15, 17, 17, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 387, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B20000000000000000000000018000000000000003C60 80000000000000B1F400001E00100000000D0CC19F0633F6F6C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000 040000000000000000'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 "2-cyclopropyl-N-[(3-methoxyphenyl)methyl]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 "2021.05.07" }, value sval "2-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-quinazolinamine" }, { 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 "2-cyclopropyl-N-[(3-methoxyphenyl)methyl]quinazolin -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 "2-cyclopropyl-N-[(3-methoxyphenyl)methyl]quinazolin-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 "2-cyclopropyl-N-[(3-methoxyphenyl)methyl]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 "(2-cyclopropylquinazolin-4-yl)-m-anisyl-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/C19H19N3O/c1-23-15-6-4-5-13(11-15)12-20-19-16-7-2 -3-8-17(16)21-18(22-19)14-9-10-14/h2-8,11,14H,9-10,12H2,1H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KEAMOTYZYYSYAL-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 { 39, 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 "305.152812238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.4" }, { 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=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)C4CC4" }, { 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=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)C4CC4" }, { 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 { 47, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "305.152812238" } }, count { heavy-atom 23, 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 } } }