PC-Compounds ::= { { id { id cid 70579361 }, 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 }, element { cl, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 57, 16, 24, 28, 26, 29, 55, 56, 14, 15, 17, 16, 19, 39, 17, 18, 17, 21, 21, 45, 46, 12, 13, 16, 30, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 20, 22, 25, 40, 41, 21, 23, 24, 42, 26, 43, 26, 27, 44, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, double, 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, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 61337, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66337, 10, -4 }, { 66682, 10, -4 }, { 101324, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 84003, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 92663, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 109984, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 118644, 10, -4 }, { 22702, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 89372, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 101324, 10, -4 }, { 113969, 10, -4 }, { 105998, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 118644, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 132674, 10, -4 }, { 127304, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 71706, 10, -4 }, { 60968, 10, -4 }, { 71337, 10, -4 } }, y { { 0, 10, 0 }, { 83279, 10, -4 }, { 58521, 10, -4 }, { 38038, 10, -4 }, { 103423, 10, -4 }, { 58279, 10, -4 }, { 68279, 10, -4 }, { 58279, 10, -4 }, { 43279, 10, -4 }, { 28279, 10, -4 }, { 68279, 10, -4 }, { 58279, 10, -4 }, { 73279, 10, -4 }, { 53279, 10, -4 }, { 68279, 10, -4 }, { 73279, 10, -4 }, { 53279, 10, -4 }, { 53279, 10, -4 }, { 73279, 10, -4 }, { 43279, 10, -4 }, { 38279, 10, -4 }, { 58626, 10, -4 }, { 37933, 10, -4 }, { 53488, 10, -4 }, { 68279, 10, -4 }, { 43071, 10, -4 }, { 73279, 10, -4 }, { 68521, 10, -4 }, { 43004, 10, -4 }, { 65179, 10, -4 }, { 52453, 10, -4 }, { 59356, 10, -4 }, { 78029, 10, -4 }, { 78029, 10, -4 }, { 4853, 10, -3 }, { 4853, 10, -3 }, { 74106, 10, -4 }, { 67203, 10, -4 }, { 62079, 10, -4 }, { 78029, 10, -4 }, { 78029, 10, -4 }, { 64826, 10, -4 }, { 31733, 10, -4 }, { 62079, 10, -4 }, { 25179, 10, -4 }, { 25179, 10, -4 }, { 70179, 10, -4 }, { 79479, 10, -4 }, { 68497, 10, -4 }, { 74721, 10, -4 }, { 68545, 10, -4 }, { 48386, 10, -4 }, { 46084, 10, -4 }, { 37623, 10, -4 }, { 106523, 10, -4 }, { 106523, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 18, 18, 20, 20, 22, 23, 24 }, aid2 { 17, 18, 17, 21, 20, 22, 21, 23, 24, 26, 26 } } } } } }, 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 { 512, 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 8 }, { 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 4 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C58 80000000000000B1F000001E00100800000D0CC19E0633F6F7C81400A803277274008288292122 A00998A13EEC988D2EB2C4F9DB84342A6ED61BCAE827B4D0130E20400102000240004080020400 048000000000000000'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-allyl-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperidin e-4-carboxamide;hydrate;hydrochloride" }, { 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 "1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-prop-2-enyl-4-p iperidinecarboxamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-prop-2-e nylpiperidine-4-carboxamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-prop-2-enylpipe ridine-4-carboxamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N-prop-2-enyl-p iperidine-4-carboxamide;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-allyl-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)isonipeco tamide;hydrate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H25N5O3.ClH.H2O/c1-4-7-21-18(25)12-5-8-24(9-6- 12)19-22-14-11-16(27-3)15(26-2)10-13(14)17(20)23-19;;/h4,10-12H,1,5-9H2,2-3H3, (H,21,25)(H2,20,22,23);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OBOHFFVSXKUEDE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.1829821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28ClN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(=O)NCC=C)N)OC.O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(=O)NCC=C)N)OC.O.Cl" }, { 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 { 104, 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 "425.1829821" } }, count { heavy-atom 29, 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 3, tautomers -1 } } }