PC-Compounds ::= { { id { id cid 69884521 }, 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, 60, 61, 62, 63, 64, 65 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 31, 31, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 18, 19, 30, 34, 32, 35, 11, 12, 13, 21, 26, 53, 26, 33, 28, 33, 9, 10, 36, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 14, 15, 16, 46, 17, 47, 18, 48, 18, 49, 20, 22, 23, 27, 23, 25, 25, 50, 51, 26, 28, 29, 52, 54, 55, 56, 31, 30, 57, 32, 32, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 97872, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 132742, 10, -4 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 150177, 10, -4 }, { 150062, 10, -4 }, { 141575, 10, -4 }, { 141344, 10, -4 }, { 132858, 10, -4 }, { 124025, 10, -4 }, { 123909, 10, -4 }, { 115423, 10, -4 }, { 115192, 10, -4 }, { 106705, 10, -4 }, { 10659, 10, -3 }, { 8927, 10, -3 }, { 80553, 10, -4 }, { 72067, 10, -4 }, { 89386, 10, -4 }, { 71951, 10, -4 }, { 54641, 10, -4 }, { 80784, 10, -4 }, { 6358, 10, -3 }, { 80437, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 15627, 10, -3 }, { 152365, 10, -4 }, { 152115, 10, -4 }, { 156179, 10, -4 }, { 145615, 10, -4 }, { 137645, 10, -4 }, { 137304, 10, -4 }, { 145274, 10, -4 }, { 130805, 10, -4 }, { 12674, 10, -3 }, { 129242, 10, -4 }, { 115495, 10, -4 }, { 11512, 10, -3 }, { 101372, 10, -4 }, { 94791, 10, -4 }, { 66546, 10, -4 }, { 80856, 10, -4 }, { 5806, 10, -3 }, { 74238, 10, -4 }, { 80366, 10, -4 }, { 86637, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -25473, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { -5875, 10, -4 }, { -5074, 10, -4 }, { 10064, 10, -4 }, { 25619, 10, -4 }, { 3924, 10, -4 }, { -6075, 10, -4 }, { 9024, 10, -4 }, { -10975, 10, -4 }, { 4124, 10, -4 }, { -10774, 10, -4 }, { -20774, 10, -4 }, { -5675, 10, -4 }, { -25673, 10, -4 }, { -10574, 10, -4 }, { -20574, 10, -4 }, { -20373, 10, -4 }, { -25273, 10, -4 }, { -10174, 10, -4 }, { -10374, 10, -4 }, { -20173, 10, -4 }, { 10272, 10, -4 }, { -5274, 10, -4 }, { 4926, 10, -4 }, { -35272, 10, -4 }, { 20272, 10, -4 }, { 5272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 2048, 10, -3 }, { 10272, 10, -4 }, { 35272, 10, -4 }, { 2777, 10, -4 }, { 9725, 10, -4 }, { -11926, 10, -4 }, { -5069, 10, -4 }, { 13727, 10, -4 }, { 13819, 10, -4 }, { -15678, 10, -4 }, { -1577, 10, -3 }, { 9975, 10, -4 }, { 3118, 10, -4 }, { -23936, 10, -4 }, { 525, 10, -4 }, { -31873, 10, -4 }, { -7412, 10, -4 }, { -7336, 10, -4 }, { -23211, 10, -4 }, { 925, 10, -4 }, { -8112, 10, -4 }, { -352, 10, -2 }, { -41472, 10, -4 }, { -35344, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { 23601, 10, -4 }, { 15642, 10, -4 }, { 13372, 10, -4 }, { 4903, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 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, 13, 13, 14, 15, 16, 17, 19, 19, 20, 21, 21, 22, 24, 24, 24, 28, 29, 30, 31 }, aid2 { 26, 33, 28, 33, 14, 15, 16, 17, 18, 18, 20, 22, 23, 23, 25, 25, 26, 28, 29, 31, 30, 32, 32 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 64, 10, 1 } }, { 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 7 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000C0CC19E0637F6F7C81400A003266364008288293122 A009D8203EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0330E20400142000A40004080028400 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-N-[3-methyl-4-[4-(1-piperidyl)phenoxy]phenyl ]quinazolin-4-amine" }, { 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 "6,7-dimethoxy-N-[3-methyl-4-[4-(1-piperidinyl)phenoxy]phen yl]-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 "6,7-dimethoxy-N-[3-methyl-4-(4-piperidin-1-ylphenox y)phenyl]quinazolin-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 "6,7-dimethoxy-N-[3-methyl-4-(4-piperidin-1-ylphenoxy)pheny l]quinazolin-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 "6,7-dimethoxy-N-[3-methyl-4-(4-piperidin-1-ylphenoxy)pheny l]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 "(6,7-dimethoxyquinazolin-4-yl)-[3-methyl-4-(4-piperidinoph enoxy)phenyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H30N4O3/c1-19-15-20(31-28-23-16-26(33-2)27(34- 3)17-24(23)29-18-30-28)7-12-25(19)35-22-10-8-21(9-11-22)32-13-5-4-6-14-32/h7-1 2,15-18H,4-6,13-14H2,1-3H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SLPQBBSMTQIOBP-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 { 62, 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 "470.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC)OC4=CC=C(C=C4) N5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC)OC4=CC=C(C=C4) N5CCCCC5" }, { 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 { 687, 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 "470.23179083" } }, count { heavy-atom 35, 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 } } }