PC-Compounds ::= { { id { id cid 44246404 }, 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 }, element { o, o, o, o, n, n, n, n, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 18, 23, 26, 25, 27, 9, 12, 13, 10, 14, 18, 10, 12, 34, 15, 18, 41, 11, 28, 29, 11, 15, 30, 31, 16, 32, 33, 17, 35, 36, 20, 37, 38, 19, 39, 40, 21, 22, 42, 43, 44, 23, 45, 24, 46, 25, 25, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 81301, 10, -4 }, { 89942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 107263, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 93909, 10, -4 }, { 85939, 10, -4 }, { 72169, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 94655, 10, -4 }, { 102625, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 10, -4 }, { 110383, 10, -4 }, { 11262, 10, -3 }, { 104142, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 45, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { 30208, 10, -4 }, { 15, 10, -1 }, { 14653, 10, -4 }, { 3, 10, 0 }, { 35347, 10, -4 }, { 2, 10, 0 }, { 3, 10, 0 }, { 19792, 10, -4 }, { 35242, 10, -4 }, { 5, 10, -1 }, { 35, 10, -1 }, { 30275, 10, -4 }, { 0, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 35308, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { 40137, 10, -4 }, { 40044, 10, -4 }, { 13955, 10, -4 }, { 20853, 10, -4 }, { 40006, 10, -4 }, { 39976, 10, -4 }, { 8454, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 2551, 10, -3 }, { 25541, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { 331, 10, -2 }, { 29951, 10, -4 }, { 38429, 10, -4 }, { 40666, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 10, 11, 19, 19, 21, 22, 23, 24 }, aid2 { 10, 18, 15, 18, 11, 15, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 594, 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 6 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB8000000000000000000000000000000000000003040 80000000000000B10000001E00100000000C04C19806330683C004008802215250008208002020 000888810E88C88D262A84F11B8430222CC7338AA84790D0B20E20000100000040004000020000 008000000000000000'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-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5H-p yrimido[4,5-d]pyrimidine-2,4-dione" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5H-p yrimido[4,5-d]pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5 H-pyrimido[4,5-d]pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5H-p yrimido[4,5-d]pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-7,8-dihydro-5H-p yrimido[4,5-d]pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-homoveratryl-6-propyl-7,8-dihydro-5H-pyrimido[4,5-d]pyri midine-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H26N4O4/c1-4-8-22-11-14-17(20-12-22)23(19(25)2 1-18(14)24)9-7-13-5-6-15(26-2)16(10-13)27-3/h5-6,10,20H,4,7-9,11-12H2,1-3H3,(H ,21,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DEDJLQHOJRNWHF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.19540532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H26N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=O)NC2=O)CCC3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=O)NC2=O)CCC3=CC(=C(C=C3)OC)OC" }, { 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 { 831, 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 "374.19540532" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }