PC-Compounds ::= { { id { id cid 70592794 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 45, 20, 22, 21, 23, 9, 11, 14, 12, 13, 34, 14, 15, 14, 17, 17, 37, 38, 10, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 16, 18, 17, 19, 20, 35, 21, 36, 21, 39, 40, 41, 42, 43, 44 }, order { 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, double, single, double, single, single, single, 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, 43, 44, 45 }, conformers { { x { { 42168, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66682, 10, -4 }, { 88154, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 65935, 10, -4 }, { 73266, 10, -4 }, { 74945, 10, -4 }, { 83154, 10, -4 }, { 84501, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 62835, 10, -4 }, { 60011, 10, -4 }, { 75531, 10, -4 }, { 68143, 10, -4 }, { 704, 10, -2 }, { 78045, 10, -4 }, { 89079, 10, -4 }, { 82691, 10, -4 }, { 84964, 10, -4 }, { 90631, 10, -4 }, { 94337, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 52168, 10, -4 } }, y { { 0, 10, 0 }, { 58558, 10, -4 }, { 38075, 10, -4 }, { 58317, 10, -4 }, { 6494, 10, -3 }, { 58317, 10, -4 }, { 43317, 10, -4 }, { 28317, 10, -4 }, { 68289, 10, -4 }, { 75091, 10, -4 }, { 52684, 10, -4 }, { 736, 10, -2 }, { 55631, 10, -4 }, { 53317, 10, -4 }, { 53317, 10, -4 }, { 43317, 10, -4 }, { 38317, 10, -4 }, { 58663, 10, -4 }, { 3797, 10, -3 }, { 53525, 10, -4 }, { 43109, 10, -4 }, { 68558, 10, -4 }, { 43042, 10, -4 }, { 73658, 10, -4 }, { 66461, 10, -4 }, { 80862, 10, -4 }, { 78583, 10, -4 }, { 48467, 10, -4 }, { 47314, 10, -4 }, { 75428, 10, -4 }, { 79783, 10, -4 }, { 49448, 10, -4 }, { 54707, 10, -4 }, { 65403, 10, -4 }, { 64863, 10, -4 }, { 31771, 10, -4 }, { 25217, 10, -4 }, { 25217, 10, -4 }, { 68534, 10, -4 }, { 74758, 10, -4 }, { 68582, 10, -4 }, { 48423, 10, -4 }, { 46121, 10, -4 }, { 37661, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 15, 15, 16, 16, 18, 19, 20 }, aid2 { 14, 15, 14, 17, 16, 18, 17, 19, 20, 21, 21 } } } } } }, 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 { 359, 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 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 3 }, { 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 3 }, { 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 '00000371E073B0000400000000000000000000000000000000003C40 00000580000000B1F000001E00100000000C0CC19E0633F6F7C81400A003266264008288292122 A00198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E20400102000240004080020400 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 "2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hyd rochloride" }, { 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 "2-(1,4-diazepan-1-yl)-6,7-dimethoxy-4-quinazolinamine;hydr ochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,4-diazepan-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydr ochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,4-diazepan-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydr ochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-amine;hyd rochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(1,4-diazepan-1-yl)-6,7-dimethoxy-quinazolin-4-yl]amine ;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/C15H21N5O2.ClH/c1-21-12-8-10-11(9-13(12)22-2)18-1 5(19-14(10)16)20-6-3-4-17-5-7-20;/h8-9,17H,3-7H2,1-2H3,(H2,16,18,19);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CRFUSWDMHCBBPU-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 "339.1462027" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H22ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.82" }, { 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)N3CCCNCC3)N)OC.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)N3CCCNCC3)N)OC.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 { 855, 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 "339.1462027" } }, 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 2, tautomers -1 } } }