PC-Compounds ::= { { id { id cid 25808905 }, 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, 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 }, 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, 11, 11, 12, 12, 12, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 14, 27, 30, 29, 31, 9, 10, 12, 32, 10, 13, 39, 13, 16, 17, 14, 17, 42, 11, 33, 34, 35, 36, 13, 14, 15, 37, 38, 19, 20, 18, 40, 41, 21, 43, 44, 22, 45, 23, 46, 24, 26, 25, 47, 25, 48, 27, 49, 51, 28, 50, 29, 29, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 63301, 10, -4 }, { 91301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 96268, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 106268, 10, -4 }, { 91234, 10, -4 }, { 45981, 10, -4 }, { 111234, 10, -4 }, { 96201, 10, -4 }, { 3732, 10, -3 }, { 106201, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 84381, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 90248, 10, -4 }, { 97136, 10, -4 }, { 72169, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 109388, 10, -4 }, { 85035, 10, -4 }, { 117434, 10, -4 }, { 9308, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 10928, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 9357, 10, -4 }, { 39358, 10, -4 }, { -35642, 10, -4 }, { -45642, 10, -4 }, { 24566, 10, -4 }, { 9011, 10, -4 }, { 9357, 10, -4 }, { 24358, 10, -4 }, { 29704, 10, -4 }, { 14149, 10, -4 }, { 24358, 10, -4 }, { 24604, 10, -4 }, { 14358, 10, -4 }, { 29358, 10, -4 }, { 33284, 10, -4 }, { -643, 10, -4 }, { 14358, 10, -4 }, { -5643, 10, -4 }, { 33322, 10, -4 }, { 41924, 10, -4 }, { -15642, 10, -4 }, { 42002, 10, -4 }, { 50604, 10, -4 }, { -20642, 10, -4 }, { 50642, 10, -4 }, { -20642, 10, -4 }, { -30642, 10, -4 }, { -30642, 10, -4 }, { -35642, 10, -4 }, { -30642, 10, -4 }, { -50642, 10, -4 }, { 29947, 10, -4 }, { 34494, 10, -4 }, { 34402, 10, -4 }, { 8312, 10, -4 }, { 1521, 10, -3 }, { 18494, 10, -4 }, { 22506, 10, -4 }, { 2811, 10, -4 }, { -6469, 10, -4 }, { 434, 10, -4 }, { 27458, 10, -4 }, { 184, 10, -4 }, { -6719, 10, -4 }, { 27965, 10, -4 }, { 41901, 10, -4 }, { 42025, 10, -4 }, { 55961, 10, -4 }, { -17542, 10, -4 }, { -17542, 10, -4 }, { 56024, 10, -4 }, { -33742, 10, -4 }, { -25273, 10, -4 }, { -27542, 10, -4 }, { -36012, 10, -4 }, { -56012, 10, -4 }, { -53742, 10, -4 }, { -45273, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 11, 15, 15, 19, 20, 21, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 13, 17, 14, 17, 13, 14, 19, 20, 22, 23, 24, 26, 25, 25, 27, 28, 29, 29 } } } } } }, charge 1, 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 { 694, 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 5 }, { 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 3 }, { 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 '00000371E07BB0004000000000000000000000000000000000003060 81000000000000B14000001E04100000000C04C19806330683C004008C02215250008208002020 090888810E8CC88D262A84F11B84302A6CC1138AA84790D0B20E20000100000040004000020000 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 "6-benzyl-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 "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(phenylmethyl)-2-sulfan ylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-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 "6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene- 5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-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 "6-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene- 5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-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-dimethoxyphenyl)ethyl]-6-(phenylmethyl)-2-sulfan ylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-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 "6-benzyl-1-homoveratryl-2-thioxo-5,6,7,8-tetrahydropyrimid o[4,5-d]pyrimidin-6-ium-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/C23H26N4O3S/c1-29-19-9-8-16(12-20(19)30-2)10-11-2 7-21-18(22(28)25-23(27)31)14-26(15-24-21)13-17-6-4-3-5-7-17/h3-9,12,24H,10-11, 13-15H2,1-2H3,(H,25,28,31)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MPGYLBUVNALILU-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "439.18038691" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H27N4O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.6" }, { 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=C(C=C1)CCN2C3=C(C[NH+](CN3)CC4=CC=CC=C4)C(=O)NC2= S)OC" }, { 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=C(C=C1)CCN2C3=C(C[NH+](CN3)CC4=CC=CC=C4)C(=O)NC2= S)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 { 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 "439.18038691" } }, count { heavy-atom 31, 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 } } }