PC-Compounds ::= { { id { id cid 69016737 }, 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, 56, 57, 58, 59 }, element { o, n, 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, h, h, h, h, h, h, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 30 }, aid2 { 21, 22, 7, 13, 42, 15, 16, 19, 13, 26, 17, 26, 26, 58, 59, 8, 9, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 14, 17, 18, 21, 43, 44, 22, 45, 46, 24, 20, 47, 27, 28, 23, 25, 48, 49, 50, 51, 29, 30, 25, 52, 53, 29, 54, 30, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 56, 57, 58, 59 }, conformers { { x { { 20038, 10, -4 }, { 98544, 10, -4 }, { 3732, 10, -3 }, { 107205, 10, -4 }, { 98544, 10, -4 }, { 115865, 10, -4 }, { 107205, 10, -4 }, { 107205, 10, -4 }, { 115865, 10, -4 }, { 115865, 10, -4 }, { 124525, 10, -4 }, { 124525, 10, -4 }, { 98544, 10, -4 }, { 89884, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 89884, 10, -4 }, { 80945, 10, -4 }, { 45961, 10, -4 }, { 71884, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 63243, 10, -4 }, { 80945, 10, -4 }, { 71884, 10, -4 }, { 107205, 10, -4 }, { 54641, 10, -4 }, { 45923, 10, -4 }, { 63282, 10, -4 }, { 54564, 10, -4 }, { 107205, 10, -4 }, { 101099, 10, -4 }, { 105084, 10, -4 }, { 11985, 10, -3 }, { 11188, 10, -3 }, { 11188, 10, -3 }, { 11985, 10, -3 }, { 130631, 10, -4 }, { 126646, 10, -4 }, { 126646, 10, -4 }, { 130631, 10, -4 }, { 93175, 10, -4 }, { 39502, 10, -4 }, { 4346, 10, -3 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 81016, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 81016, 10, -4 }, { 66527, 10, -4 }, { 54665, 10, -4 }, { 40542, 10, -4 }, { 68663, 10, -4 }, { 5454, 10, -3 }, { 115865, 10, -4 }, { 121234, 10, -4 } }, y { { -23321, 10, -4 }, { -7913, 10, -4 }, { -13254, 10, -4 }, { 7087, 10, -4 }, { 22087, 10, -4 }, { 22087, 10, -4 }, { -12913, 10, -4 }, { -22913, 10, -4 }, { -7913, 10, -4 }, { -27913, 10, -4 }, { -12913, 10, -4 }, { -22913, 10, -4 }, { 2087, 10, -4 }, { 7087, 10, -4 }, { -23254, 10, -4 }, { -8288, 10, -4 }, { 17087, 10, -4 }, { 1741, 10, -4 }, { -8221, 10, -4 }, { 6879, 10, -4 }, { -28287, 10, -4 }, { -13321, 10, -4 }, { 1846, 10, -4 }, { 22434, 10, -4 }, { 17296, 10, -4 }, { 17087, 10, -4 }, { -13187, 10, -4 }, { 1779, 10, -4 }, { -8154, 10, -4 }, { 6812, 10, -4 }, { -6713, 10, -4 }, { -21836, 10, -4 }, { -28739, 10, -4 }, { -3163, 10, -4 }, { -3163, 10, -4 }, { -32662, 10, -4 }, { -32662, 10, -4 }, { -13989, 10, -4 }, { -7087, 10, -4 }, { -28739, 10, -4 }, { -21836, 10, -4 }, { -11013, 10, -4 }, { -29072, 10, -4 }, { -22154, 10, -4 }, { -3523, 10, -4 }, { -3553, 10, -4 }, { -4459, 10, -4 }, { -33052, 10, -4 }, { -33022, 10, -4 }, { -7503, 10, -4 }, { -14421, 10, -4 }, { 28634, 10, -4 }, { 20416, 10, -4 }, { -19387, 10, -4 }, { 4858, 10, -4 }, { -11233, 10, -4 }, { 13012, 10, -4 }, { 28287, 10, -4 }, { 18987, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 14, 14, 17, 18, 19, 19, 20, 23, 23, 24, 27, 28 }, aid2 { 13, 26, 17, 26, 14, 17, 18, 24, 20, 27, 28, 25, 29, 30, 25, 29, 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 { 528, 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 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 2 }, { 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 4 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000C28E19E0631F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408689002D8C8271080C00E88000200000200001000040000 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 "N4-cyclohexyl-6-(4-morpholinophenyl)quinazoline-2,4-diamine" }, { 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 "N4-cyclohexyl-6-[4-(4-morpholinyl)phenyl]quinazoline-2,4-d iamine" }, { 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-N-cyclohexyl-6-(4-morpholin-4-ylphenyl)quinazolin e-2,4-diamine" }, { 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-N-cyclohexyl-6-(4-morpholin-4-ylphenyl)quinazoline-2,4-d iamine" }, { 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 "N4-cyclohexyl-6-(4-morpholin-4-ylphenyl)quinazoline-2,4-di 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 "[2-amino-6-(4-morpholinophenyl)quinazolin-4-yl]-cyclohexyl -amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H29N5O/c25-24-27-22-11-8-18(16-21(22)23(28-24) 26-19-4-2-1-3-5-19)17-6-9-20(10-7-17)29-12-14-30-15-13-29/h6-11,16,19H,1-5,12- 15H2,(H3,25,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MAWVUFUHEJXJAQ-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 { 47, 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 "403.23721057" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H29N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC=C(C=C4)N5CCOCC5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC=C(C=C4)N5CCOCC5)N" }, { 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 { 763, 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 "403.23721057" } }, 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 } } }