PC-Compounds ::= { { id { id cid 70199123 }, 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 }, element { br, br, o, o, o, n, n, n, n, n, n, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 53, 54, 16, 25, 27, 26, 28, 12, 13, 16, 14, 15, 17, 17, 19, 17, 22, 20, 43, 44, 22, 45, 46, 14, 33, 34, 15, 35, 36, 29, 30, 31, 32, 18, 20, 37, 38, 21, 23, 39, 40, 22, 24, 25, 41, 26, 42, 26, 47, 48, 49, 50, 51, 52 }, order { single, single, double, 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, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 57007, 10, -4 }, { 57007, 10, -4 }, { 92663, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 84003, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 118644, 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 }, { 40702, 10, -4 }, { 109984, 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 }, { 64562, 10, -4 }, { 60577, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 86124, 10, -4 }, { 90109, 10, -4 }, { 97338, 10, -4 }, { 105309, 10, -4 }, { 113969, 10, -4 }, { 105998, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 124013, 10, -4 }, { 118644, 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 }, { 67007, 10, -4 }, { 67007, 10, -4 } }, y { { 0, 10, 0 }, { 25186, 10, -4 }, { 108472, 10, -4 }, { 83713, 10, -4 }, { 6323, 10, -3 }, { 93472, 10, -4 }, { 83472, 10, -4 }, { 83472, 10, -4 }, { 68472, 10, -4 }, { 93472, 10, -4 }, { 53472, 10, -4 }, { 98472, 10, -4 }, { 83472, 10, -4 }, { 93472, 10, -4 }, { 78472, 10, -4 }, { 98472, 10, -4 }, { 78472, 10, -4 }, { 93472, 10, -4 }, { 78472, 10, -4 }, { 98472, 10, -4 }, { 68472, 10, -4 }, { 63472, 10, -4 }, { 83818, 10, -4 }, { 63125, 10, -4 }, { 7868, 10, -3 }, { 68264, 10, -4 }, { 93713, 10, -4 }, { 68197, 10, -4 }, { 99298, 10, -4 }, { 92395, 10, -4 }, { 73722, 10, -4 }, { 73722, 10, -4 }, { 103221, 10, -4 }, { 103221, 10, -4 }, { 77646, 10, -4 }, { 84548, 10, -4 }, { 88722, 10, -4 }, { 88722, 10, -4 }, { 103221, 10, -4 }, { 103221, 10, -4 }, { 90018, 10, -4 }, { 56926, 10, -4 }, { 96572, 10, -4 }, { 87272, 10, -4 }, { 50372, 10, -4 }, { 50372, 10, -4 }, { 93689, 10, -4 }, { 99913, 10, -4 }, { 93737, 10, -4 }, { 73578, 10, -4 }, { 71276, 10, -4 }, { 62816, 10, -4 }, { 0, 10, 0 }, { 25186, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 19, 19, 21, 21, 23, 24, 25 }, aid2 { 17, 19, 17, 22, 21, 23, 22, 24, 25, 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 { 473, 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 5 }, { 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 '00000371E07BB0000018000000000000000000000000000000003C58 80000000000000B1F000001E00100000000C0CC19E0633F6F7481400A803277274008288292122 A00198A13EEC988D6EAAC4F8DB94342A6ED61BCAE827B0D0130E20400102000240004080020400 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 "3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)pipera zin-1-yl]propan-1-one;dihydrobromide" }, { 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 "3-amino-1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-pipe razinyl]-1-propanone;dihydrobromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperaz in-1-yl]propan-1-one;dihydrobromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperaz in-1-yl]propan-1-one;dihydrobromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-azanyl-1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)pipe razin-1-yl]propan-1-one;dihydrobromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)pipera zino]propan-1-one;dihydrobromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H24N6O3.2BrH/c1-25-13-9-11-12(10-14(13)26-2)20 -17(21-16(11)19)23-7-5-22(6-8-23)15(24)3-4-18;;/h9-10H,3-8,18H2,1-2H3,(H2,19,2 0,21);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MLCPQRDUVWNXIU-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 "522.04126" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H26Br2N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "522.2" }, { 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)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br" }, { 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)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br" }, { 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 { 12, 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 "520.04331" } }, count { heavy-atom 28, 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 } } }