PC-Compounds ::= { { id { id cid 70554351 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 26, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 25, 28, 26, 29, 27, 30, 61, 62, 12, 13, 16, 14, 15, 17, 16, 19, 16, 21, 17, 25, 21, 48, 49, 24, 25, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 18, 24, 44, 20, 22, 21, 23, 26, 45, 27, 46, 47, 27, 31, 32, 50, 51, 52, 53, 54, 55, 33, 56, 34, 57, 35, 58, 35, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 118644, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 74997, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 101324, 10, -4 }, { 49362, 10, -4 }, { 109984, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 92663, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 101324, 10, -4 }, { 109984, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 127304, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 127304, 10, -4 }, { 135965, 10, -4 }, { 135965, 10, -4 }, { 144625, 10, -4 }, { 144625, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 87294, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 101324, 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 }, { 121935, 10, -4 }, { 135965, 10, -4 }, { 135965, 10, -4 }, { 149994, 10, -4 }, { 149994, 10, -4 }, { 80366, 10, -4 }, { 69628, 10, -4 } }, y { { 431, 10, -2 }, { 33342, 10, -4 }, { 12858, 10, -4 }, { 8941, 10, -3 }, { 331, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { 431, 10, -2 }, { 31, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 281, 10, -2 }, { 481, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 33447, 10, -4 }, { 12753, 10, -4 }, { 631, 10, -2 }, { 481, 10, -2 }, { 28308, 10, -4 }, { 17892, 10, -4 }, { 481, 10, -2 }, { 43341, 10, -4 }, { 17825, 10, -4 }, { 581, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 481, 10, -2 }, { 581, 10, -2 }, { 2335, 10, -3 }, { 2335, 10, -3 }, { 48926, 10, -4 }, { 42023, 10, -4 }, { 27274, 10, -4 }, { 34177, 10, -4 }, { 5285, 10, -3 }, { 5285, 10, -3 }, { 612, 10, -2 }, { 39646, 10, -4 }, { 6554, 10, -4 }, { 693, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 43318, 10, -4 }, { 49541, 10, -4 }, { 43365, 10, -4 }, { 23206, 10, -4 }, { 20904, 10, -4 }, { 12444, 10, -4 }, { 612, 10, -2 }, { 369, 10, -2 }, { 693, 10, -2 }, { 45, 10, -1 }, { 612, 10, -2 }, { 9251, 10, -3 }, { 9251, 10, -3 } }, 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 { 7, 7, 8, 8, 9, 9, 11, 11, 17, 18, 19, 19, 20, 20, 22, 23, 26, 28, 28, 31, 32, 33, 34 }, aid2 { 16, 19, 16, 21, 17, 25, 24, 25, 18, 24, 20, 22, 21, 23, 26, 27, 27, 31, 32, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 632, 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 "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07BB8000000000000000000000000000000000000003C78 B1020000000000B1FC00001E00100800000C0CC19E063FF6F7481400A003366764008288293122 A009D8203EEC988D6EA2C4F9DB9C342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl)piperazin-1-yl ]quinazolin-4-amine;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6,7-dimethoxy-2-[4-(2-phenoxy-4-pyrimidinyl)-1-piperazinyl ]-4-quinazolinamine;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl)piperazin-1-yl ]quinazolin-4-amine;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl)piperazin-1-yl ]quinazolin-4-amine;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl)piperazin-1-yl ]quinazolin-4-amine;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[6,7-dimethoxy-2-[4-(2-phenoxypyrimidin-4-yl)piperazino]qu inazolin-4-yl]amine;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N7O3.H2O/c1-32-19-14-17-18(15-20(19)33-2)27 -23(29-22(17)25)31-12-10-30(11-13-31)21-8-9-26-24(28-21)34-16-6-4-3-5-7-16;/h3 -9,14-15H,10-13H2,1-2H3,(H2,25,27,29);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ISSIXRRFPZYWKL-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 "477.21245237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=NC(=NC=C4)OC5=CC=C C=C5)N)OC.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=NC(=NC=C4)OC5=CC=C C=C5)N)OC.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 113, 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 "477.21245237" } }, 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 2, tautomers -1 } } }