PC-Compounds ::= { { id { id cid 3076909 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 56, 21, 28, 26, 29, 27, 30, 10, 11, 14, 12, 13, 15, 15, 18, 15, 20, 20, 45, 46, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 17, 21, 39, 22, 40, 19, 24, 20, 25, 23, 23, 41, 42, 26, 43, 27, 44, 27, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, 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, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 61337, 10, -4 }, { 118644, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 92663, 10, -4 }, { 58022, 10, -4 }, { 101324, 10, -4 }, { 92663, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 109984, 10, -4 }, { 101324, 10, -4 }, { 109984, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 101324, 10, -4 }, { 87294, 10, -4 }, { 101324, 10, -4 }, { 115353, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 130404, 10, -4 }, { 132674, 10, -4 }, { 124204, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 71337, 10, -4 } }, y { { 0, 10, 0 }, { 68263, 10, -4 }, { 58504, 10, -4 }, { 38021, 10, -4 }, { 68263, 10, -4 }, { 58263, 10, -4 }, { 58263, 10, -4 }, { 43263, 10, -4 }, { 28263, 10, -4 }, { 73263, 10, -4 }, { 58263, 10, -4 }, { 68263, 10, -4 }, { 53263, 10, -4 }, { 73263, 10, -4 }, { 53263, 10, -4 }, { 68263, 10, -4 }, { 83263, 10, -4 }, { 53263, 10, -4 }, { 43263, 10, -4 }, { 38263, 10, -4 }, { 73263, 10, -4 }, { 88263, 10, -4 }, { 83263, 10, -4 }, { 58609, 10, -4 }, { 37916, 10, -4 }, { 53471, 10, -4 }, { 43055, 10, -4 }, { 73263, 10, -4 }, { 68504, 10, -4 }, { 42988, 10, -4 }, { 78012, 10, -4 }, { 78012, 10, -4 }, { 52436, 10, -4 }, { 59339, 10, -4 }, { 74089, 10, -4 }, { 67186, 10, -4 }, { 48513, 10, -4 }, { 48513, 10, -4 }, { 62063, 10, -4 }, { 86363, 10, -4 }, { 94463, 10, -4 }, { 86363, 10, -4 }, { 64809, 10, -4 }, { 31716, 10, -4 }, { 25163, 10, -4 }, { 25163, 10, -4 }, { 67893, 10, -4 }, { 76363, 10, -4 }, { 78632, 10, -4 }, { 6848, 10, -3 }, { 74704, 10, -4 }, { 68528, 10, -4 }, { 48369, 10, -4 }, { 46067, 10, -4 }, { 37606, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 14, 14, 16, 17, 18, 18, 19, 19, 21, 22, 24, 25, 26 }, aid2 { 15, 18, 15, 20, 16, 17, 21, 22, 19, 24, 20, 25, 23, 23, 26, 27, 27 } } } } } }, 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 { 519, 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 8 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0633F6F7481400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'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 "6,7-dimethoxy-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinazo lin-4-amine;hydrochloride" }, { 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 "6,7-dimethoxy-2-[4-(3-methoxyphenyl)-1-piperazinyl]-4-quin azolinamine;hydrochloride" }, { 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 "6,7-dimethoxy-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinazo lin-4-amine;hydrochloride" }, { 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 "6,7-dimethoxy-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinazo lin-4-amine;hydrochloride" }, { 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 "6,7-dimethoxy-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinazo lin-4-amine;hydrochloride" }, { 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 "[6,7-dimethoxy-2-[4-(3-methoxyphenyl)piperazino]quinazolin -4-yl]amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25N5O3.ClH/c1-27-15-6-4-5-14(11-15)25-7-9-26( 10-8-25)21-23-17-13-19(29-3)18(28-2)12-16(17)20(22)24-21;/h4-6,11-13H,7-10H2,1 -3H3,(H2,22,23,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WZDPLGLQJKXVPQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.1724174" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H26ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC.Cl" }, { 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 { 86, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.1724174" } }, 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 2, tautomers 3 } } }