PC-Compounds ::= { { id { id cid 69994316 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { 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, 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, 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, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 14, 24, 30, 25, 31, 10, 12, 14, 11, 13, 15, 15, 18, 15, 20, 20, 63, 64, 10, 11, 44, 45, 46, 47, 48, 49, 13, 50, 51, 52, 53, 16, 17, 54, 55, 21, 56, 57, 19, 22, 20, 23, 58, 59, 60, 24, 61, 25, 62, 25, 27, 28, 33, 29, 32, 34, 35, 39, 40, 65, 66, 67, 69, 70, 71, 36, 68, 37, 72, 36, 73, 38, 74, 75, 38, 76, 77, 41, 78, 42, 79, 43, 80, 43, 81, 82 }, order { 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, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 103759, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 88154, 10, -4 }, { 66682, 10, -4 }, { 49362, 10, -4 }, { 58022, 10, -4 }, { 49362, 10, -4 }, { 73266, 10, -4 }, { 83154, 10, -4 }, { 65935, 10, -4 }, { 84501, 10, -4 }, { 74945, 10, -4 }, { 98126, 10, -4 }, { 58022, 10, -4 }, { 102465, 10, -4 }, { 112437, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 116776, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 60847, 10, -4 }, { 52187, 10, -4 }, { 60847, 10, -4 }, { 52187, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 43527, 10, -4 }, { 69786, 10, -4 }, { 52187, 10, -4 }, { 69786, 10, -4 }, { 43527, 10, -4 }, { 78847, 10, -4 }, { 78847, 10, -4 }, { 43527, 10, -4 }, { 60847, 10, -4 }, { 43527, 10, -4 }, { 60847, 10, -4 }, { 52187, 10, -4 }, { 75531, 10, -4 }, { 68143, 10, -4 }, { 89079, 10, -4 }, { 82691, 10, -4 }, { 62835, 10, -4 }, { 60011, 10, -4 }, { 84964, 10, -4 }, { 90631, 10, -4 }, { 704, 10, -2 }, { 78045, 10, -4 }, { 103082, 10, -4 }, { 96497, 10, -4 }, { 11182, 10, -3 }, { 118405, 10, -4 }, { 122362, 10, -4 }, { 119466, 10, -4 }, { 11119, 10, -3 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 38157, 10, -4 }, { 8461, 10, -4 }, { 0, 10, 0 }, { 2302, 10, -4 }, { 69715, 10, -4 }, { 52187, 10, -4 }, { 69715, 10, -4 }, { 38157, 10, -4 }, { 84204, 10, -4 }, { 84204, 10, -4 }, { 38157, 10, -4 }, { 66216, 10, -4 }, { 38157, 10, -4 }, { 66216, 10, -4 }, { 52187, 10, -4 } }, y { { 32208, 10, -4 }, { 33342, 10, -4 }, { 12858, 10, -4 }, { 39723, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 49874, 10, -4 }, { 48383, 10, -4 }, { 43072, 10, -4 }, { 30414, 10, -4 }, { 27467, 10, -4 }, { 4047, 10, -3 }, { 281, 10, -2 }, { 4948, 10, -3 }, { 50227, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 59237, 10, -4 }, { 33447, 10, -4 }, { 12753, 10, -4 }, { 28308, 10, -4 }, { 17892, 10, -4 }, { 1262, 10, -2 }, { 1212, 10, -2 }, { 1362, 10, -2 }, { 1112, 10, -2 }, { 43341, 10, -4 }, { 17825, 10, -4 }, { 1262, 10, -2 }, { 120854, 10, -4 }, { 1412, 10, -2 }, { 141547, 10, -4 }, { 1362, 10, -2 }, { 125992, 10, -4 }, { 136408, 10, -4 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 912, 10, -2 }, { 55645, 10, -4 }, { 53366, 10, -4 }, { 50211, 10, -4 }, { 54566, 10, -4 }, { 48441, 10, -4 }, { 41245, 10, -4 }, { 24232, 10, -4 }, { 2949, 10, -3 }, { 2325, 10, -3 }, { 22097, 10, -4 }, { 55649, 10, -4 }, { 51159, 10, -4 }, { 44058, 10, -4 }, { 48548, 10, -4 }, { 56547, 10, -4 }, { 64823, 10, -4 }, { 61927, 10, -4 }, { 39646, 10, -4 }, { 6554, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 43318, 10, -4 }, { 49541, 10, -4 }, { 43365, 10, -4 }, { 1231, 10, -2 }, { 23206, 10, -4 }, { 20904, 10, -4 }, { 12444, 10, -4 }, { 114654, 10, -4 }, { 1474, 10, -2 }, { 147746, 10, -4 }, { 1393, 10, -2 }, { 122871, 10, -4 }, { 139529, 10, -4 }, { 1093, 10, -2 }, { 1093, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 }, { 85, 10, -1 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 18, 18, 19, 19, 22, 23, 24, 26, 26, 26, 27, 28, 28, 29, 29, 32, 33, 34, 35, 37, 39, 40, 41, 42 }, aid2 { 15, 18, 15, 20, 19, 22, 20, 23, 24, 25, 25, 27, 28, 33, 32, 34, 35, 39, 40, 36, 37, 36, 38, 38, 41, 42, 43, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 708, 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 1 }, { 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 '00000371F07FB0000000000000000000000000000000000000003C60 C1820580000000F1F400001E00100000000C0CC19E0633F6F7481400A803277274008288292122 A00998213EEC988D6EB2C4F9DB94342A6EC61BCAE827B0D0D30EA0400302001240004080060400 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan- 1-yl]butan-1-one;1-phenylnaphthalene" }, { 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-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1,4-diazepan-1 -yl]-1-butanone;1-phenylnaphthalene" }, { 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-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1 -yl]butan-1-one;1-phenylnaphthalene" }, { 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-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1 -yl]butan-1-one;1-phenylnaphthalene" }, { 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-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan -1-yl]butan-1-one;1-phenylnaphthalene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan- 1-yl]butan-1-one;1-phenylnaphthalene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H27N5O3.C16H12/c1-4-6-17(25)23-7-5-8-24(10-9-2 3)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;1-2-7-13(8-3-1)16-12-6-10-1 4-9-4-5-11-15(14)16/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1-12H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PMQRXYKCSMYUHD-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 "577.30529012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C35H39N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "577.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.C1=CC=C( C=C1)C2=CC=CC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.C1=CC=C( C=C1)C2=CC=CC3=CC=CC=C32" }, { 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 { 938, 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 "577.30529012" } }, count { heavy-atom 43, 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 } } }