PC-Compounds ::= { { id { id cid 44246375 }, 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 }, element { s, 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, 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 } }, 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, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 15, 23, 26, 25, 27, 9, 12, 13, 10, 14, 18, 10, 12, 36, 15, 18, 43, 11, 30, 31, 11, 15, 32, 33, 16, 34, 35, 17, 37, 38, 20, 39, 40, 19, 41, 42, 21, 22, 44, 45, 46, 23, 47, 24, 48, 25, 25, 49, 28, 50, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59 }, 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, 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, 57, 58, 59 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89962, 10, -4 }, { 98602, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 115923, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 84837, 10, -4 }, { 76855, 10, -4 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 102569, 10, -4 }, { 94599, 10, -4 }, { 80829, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 103315, 10, -4 }, { 111286, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 49272, 10, -4 }, { 119044, 10, -4 }, { 12128, 10, -3 }, { 112802, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 2, 10, 0 }, { 5, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 35208, 10, -4 }, { 2, 10, 0 }, { 19653, 10, -4 }, { 35, 10, -1 }, { 40347, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 24792, 10, -4 }, { 40242, 10, -4 }, { 1, 10, 0 }, { 4, 10, 0 }, { 35275, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 40308, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -5, 10, 0 }, { 45137, 10, -4 }, { 45044, 10, -4 }, { 18955, 10, -4 }, { 25853, 10, -4 }, { 45006, 10, -4 }, { 44976, 10, -4 }, { 13454, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 3051, 10, -3 }, { 30541, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 381, 10, -2 }, { 34951, 10, -4 }, { 43429, 10, -4 }, { 45666, 10, -4 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 } }, 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 { 627, 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 9 }, { 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 '00000371E07BB0004000000000000000000000000000000000003040 80000000000000B10000001E04100000000C04E19806330683C004008C02215250008208002020 090888810E88C88D262A84F11B863822ACC1138AA84790D0B20E20000100000040004000020000 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-diethoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihy dro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { 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-diethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7 ,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { 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-diethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7 ,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { 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-diethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7 ,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { 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-diethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7 ,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-diethoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihy dro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H30N4O3S/c1-4-10-24-13-16-19(22-14-24)25(21(29 )23-20(16)26)11-9-15-7-8-17(27-5-2)18(12-15)28-6-3/h7-8,12,22H,4-6,9-11,13-14H 2,1-3H3,(H,23,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JCOPZSBXWIKDIH-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 { 32, 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 "418.20386201" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H30N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.6" }, { 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(=S)NC2=O)CCC3=CC(=C(C=C3)OCC)OCC" }, { 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(=S)NC2=O)CCC3=CC(=C(C=C3)OCC)OCC" }, { 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 { 982, 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 "418.20386201" } }, count { heavy-atom 29, 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 } } }