PC-Compounds ::= { { id { id cid 40914529 }, 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 }, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 18, 25, 28, 27, 29, 9, 14, 15, 31, 15, 17, 44, 17, 19, 20, 18, 20, 47, 10, 11, 30, 12, 32, 33, 13, 34, 35, 13, 36, 37, 38, 39, 16, 40, 41, 42, 43, 17, 18, 21, 45, 46, 22, 48, 49, 23, 24, 25, 50, 26, 51, 27, 27, 52, 53, 54, 55, 56, 57, 58 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 8935, 10, -3 }, { 71533, 10, -4 }, { 62468, 10, -4 }, { 79672, 10, -4 }, { 45388, 10, -4 }, { 54049, 10, -4 }, { 71648, 10, -4 }, { 80709, 10, -4 }, { 35388, 10, -4 }, { 29511, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54049, 10, -4 }, { 45388, 10, -4 }, { 62709, 10, -4 }, { 62709, 10, -4 }, { 71648, 10, -4 }, { 71533, 10, -4 }, { 80709, 10, -4 }, { 80135, 10, -4 }, { 80019, 10, -4 }, { 71301, 10, -4 }, { 88621, 10, -4 }, { 71186, 10, -4 }, { 88505, 10, -4 }, { 79788, 10, -4 }, { 62353, 10, -4 }, { 88274, 10, -4 }, { 38203, 10, -4 }, { 42288, 10, -4 }, { 3488, 10, -3 }, { 26989, 10, -4 }, { 26989, 10, -4 }, { 3488, 10, -3 }, { 18711, 10, -4 }, { 13834, 10, -4 }, { 13834, 10, -4 }, { 18711, 10, -4 }, { 58034, 10, -4 }, { 50063, 10, -4 }, { 39283, 10, -4 }, { 43268, 10, -4 }, { 54049, 10, -4 }, { 6544, 10, -3 }, { 69345, 10, -4 }, { 86066, 10, -4 }, { 86228, 10, -4 }, { 82322, 10, -4 }, { 65968, 10, -4 }, { 94026, 10, -4 }, { 93838, 10, -4 }, { 56153, 10, -4 }, { 62281, 10, -4 }, { 68552, 10, -4 }, { 85112, 10, -4 }, { 93607, 10, -4 }, { 91436, 10, -4 } }, y { { 14857, 10, -4 }, { 45444, 10, -4 }, { -30145, 10, -4 }, { -40345, 10, -4 }, { 30098, 10, -4 }, { 15098, 10, -4 }, { 14752, 10, -4 }, { 30307, 10, -4 }, { 30098, 10, -4 }, { 38189, 10, -4 }, { 22008, 10, -4 }, { 35098, 10, -4 }, { 25098, 10, -4 }, { 35098, 10, -4 }, { 20098, 10, -4 }, { 30098, 10, -4 }, { 20098, 10, -4 }, { 35445, 10, -4 }, { 4753, 10, -4 }, { 1989, 10, -3 }, { -347, 10, -4 }, { -10347, 10, -4 }, { -15246, 10, -4 }, { -15446, 10, -4 }, { -25246, 10, -4 }, { -25446, 10, -4 }, { -30345, 10, -4 }, { -40144, 10, -4 }, { -45444, 10, -4 }, { 24574, 10, -4 }, { 35468, 10, -4 }, { 41289, 10, -4 }, { 43853, 10, -4 }, { 16344, 10, -4 }, { 18908, 10, -4 }, { 41163, 10, -4 }, { 3445, 10, -3 }, { 25746, 10, -4 }, { 19034, 10, -4 }, { 39848, 10, -4 }, { 39848, 10, -4 }, { 21175, 10, -4 }, { 14272, 10, -4 }, { 8898, 10, -4 }, { 59, 10, -2 }, { -1049, 10, -4 }, { 33427, 10, -4 }, { -1494, 10, -4 }, { 5454, 10, -4 }, { -12084, 10, -4 }, { -12409, 10, -4 }, { -28608, 10, -4 }, { -40073, 10, -4 }, { -46344, 10, -4 }, { -40216, 10, -4 }, { -50778, 10, -4 }, { -48606, 10, -4 }, { -40111, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 16, 22, 22, 23, 24, 25, 26 }, aid2 { 17, 20, 18, 20, 17, 18, 23, 24, 25, 26, 27, 27 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 664, 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 5 }, { 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 3 }, { 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 '00000371E07BB0004000000000000000000000000001800000003040 80000000000000B10000001E04100000000C2CC19806330683C004008C02215250008208002020 090888810E88C88D262A84F11B8430222CD1138AA84790D0B20E20000100000040004000020000 008000000000000000'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-cyclopentyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-5, 6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { 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-cyclopentyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyli dene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { 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-cyclopentyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyli dene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { 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-cyclopentyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyli dene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { 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-cyclopentyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanyli dene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { 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-cyclopentyl-1-homoveratryl-2-thioxo-5,6,7,8-tetrahydropy rimido[4,5-d]pyrimidin-6-ium-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28N4O3S/c1-27-17-8-7-14(11-18(17)28-2)9-10-25 -19-16(20(26)23-21(25)29)12-24(13-22-19)15-5-3-4-6-15/h7-8,11,15,22H,3-6,9-10, 12-13H2,1-2H3,(H,23,26,29)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUDVVVFOFHIGAU-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "417.19603697" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N4O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { 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=C(C=C1)CCN2C3=C(C[NH+](CN3)C4CCCC4)C(=O)NC2=S)OC" }, { 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=C(C=C1)CCN2C3=C(C[NH+](CN3)C4CCCC4)C(=O)NC2=S)OC" }, { 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 { 994, 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 "417.19603697" } }, 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 } } }