PC-Compounds ::= { { id { id cid 40943631 }, 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, 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 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 11, 18, 19, 26, 29, 28, 30, 10, 12, 13, 31, 13, 17, 43, 17, 20, 21, 19, 21, 48, 11, 32, 33, 14, 34, 15, 35, 36, 37, 38, 16, 39, 40, 17, 19, 18, 41, 42, 44, 45, 22, 46, 47, 23, 49, 50, 24, 25, 26, 51, 27, 52, 28, 28, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 10, bottom 14, below 34, parity clockwise, type tetrahedral } }, 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 { { 3732, 10, -3 }, { 106209, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 91301, 10, -4 }, { 96268, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 92165, 10, -4 }, { 63301, 10, -4 }, { 99571, 10, -4 }, { 63301, 10, -4 }, { 10825, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 84381, 10, -4 }, { 90248, 10, -4 }, { 97136, 10, -4 }, { 99665, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 88502, 10, -4 }, { 86808, 10, -4 }, { 103196, 10, -4 }, { 94948, 10, -4 }, { 72169, 10, -4 }, { 114154, 10, -4 }, { 11075, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 4386, 10, -3 }, { 39875, 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 { { 10117, 10, -4 }, { 35127, 10, -4 }, { 40117, 10, -4 }, { -34883, 10, -4 }, { -44883, 10, -4 }, { 25325, 10, -4 }, { 977, 10, -3 }, { 10117, 10, -4 }, { 25117, 10, -4 }, { 25364, 10, -4 }, { 34043, 10, -4 }, { 30464, 10, -4 }, { 14909, 10, -4 }, { 43163, 10, -4 }, { 25117, 10, -4 }, { 49883, 10, -4 }, { 15117, 10, -4 }, { 44916, 10, -4 }, { 30117, 10, -4 }, { 117, 10, -4 }, { 15117, 10, -4 }, { -4883, 10, -4 }, { -14883, 10, -4 }, { -19883, 10, -4 }, { -19883, 10, -4 }, { -29883, 10, -4 }, { -29883, 10, -4 }, { -34883, 10, -4 }, { -29883, 10, -4 }, { -49883, 10, -4 }, { 30706, 10, -4 }, { 19254, 10, -4 }, { 23266, 10, -4 }, { 28857, 10, -4 }, { 35254, 10, -4 }, { 35162, 10, -4 }, { 9072, 10, -4 }, { 1597, 10, -3 }, { 48165, 10, -4 }, { 40042, 10, -4 }, { 54913, 10, -4 }, { 54014, 10, -4 }, { 3571, 10, -4 }, { 43023, 10, -4 }, { 5059, 10, -3 }, { -5709, 10, -4 }, { 1194, 10, -4 }, { 28217, 10, -4 }, { 943, 10, -4 }, { -596, 10, -3 }, { -16783, 10, -4 }, { -16783, 10, -4 }, { -32983, 10, -4 }, { -24514, 10, -4 }, { -26783, 10, -4 }, { -35252, 10, -4 }, { -55252, 10, -4 }, { -52983, 10, -4 }, { -44514, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 15, 15, 23, 23, 24, 25, 26, 27 }, aid2 { 17, 21, 19, 21, 10, 17, 19, 24, 25, 26, 27, 28, 28 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 688, 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 6 }, { 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 7 }, { 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 '00000371E07BB8004000000000000000000000000001200000003040 80000000000000B10000001E04100000000C14E19806330683C004008C02215250008208002020 090888810E88C88F262A84F11B8730222CD1139AA84790D0B20E20000100000040004000020000 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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-tetrahydrofuran- 2-yl]methyl]-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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-2-oxolanyl]methy l]-2-sulfanylidene-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 "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-oxolan-2- yl]methyl]-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4- one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-oxolan-2-yl]meth yl]-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[[(2R)-oxolan-2-yl]meth yl]-2-sulfanylidene-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 "1-homoveratryl-6-[[(2R)-tetrahydrofuran-2-yl]methyl]-2-thi oxo-5,6,7,8-tetrahydropyrimido[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/C21H28N4O4S/c1-27-17-6-5-14(10-18(17)28-2)7-8-25- 19-16(20(26)23-21(25)30)12-24(13-22-19)11-15-4-3-9-29-15/h5-6,10,15,22H,3-4,7- 9,11-13H2,1-2H3,(H,23,26,30)/p+1/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PPCAGCKXXGXXAK-OAHLLOKOSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.19095159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N4O4S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.5" }, { 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)CC4CCCO4)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)C[C@H]4CCCO4)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 { 109, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.19095159" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }