PC-Compounds ::= { { id { id cid 28596141 }, 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, 60 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 17, 28, 31, 30, 32, 9, 10, 11, 11, 13, 38, 13, 14, 18, 17, 18, 46, 12, 33, 34, 15, 16, 35, 36, 37, 13, 17, 19, 39, 40, 20, 21, 41, 42, 43, 22, 44, 45, 23, 47, 24, 48, 25, 26, 27, 49, 27, 50, 28, 51, 29, 52, 53, 30, 30, 54, 55, 56, 57, 58, 59, 60 }, 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, 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, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 16, bottom 15, below 35, parity counterclockwise, 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, 60 }, 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 }, { 89942, 10, -4 }, { 81301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 89904, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 107263, 10, -4 }, { 9866, 10, -3 }, { 45981, 10, -4 }, { 115942, 10, -4 }, { 10734, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 115981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 84561, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 72169, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 96104, 10, -4 }, { 8988, 10, -3 }, { 83704, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 10, -4 }, { 107239, 10, -4 }, { 93303, 10, -4 }, { 121299, 10, -4 }, { 107364, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 121362, 10, -4 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 14879, 10, -4 }, { 44879, 10, -4 }, { -30121, 10, -4 }, { -40121, 10, -4 }, { 30087, 10, -4 }, { 14533, 10, -4 }, { 14879, 10, -4 }, { 29879, 10, -4 }, { 35226, 10, -4 }, { 35121, 10, -4 }, { 19671, 10, -4 }, { 29879, 10, -4 }, { 19879, 10, -4 }, { 4879, 10, -4 }, { 30154, 10, -4 }, { 45121, 10, -4 }, { 34879, 10, -4 }, { 19879, 10, -4 }, { -121, 10, -4 }, { 35188, 10, -4 }, { 20154, 10, -4 }, { -10121, 10, -4 }, { 30221, 10, -4 }, { 15188, 10, -4 }, { -15121, 10, -4 }, { -15121, 10, -4 }, { 20221, 10, -4 }, { -25121, 10, -4 }, { -25121, 10, -4 }, { -30121, 10, -4 }, { -25121, 10, -4 }, { -45121, 10, -4 }, { 40016, 10, -4 }, { 39924, 10, -4 }, { 382, 10, -2 }, { 13834, 10, -4 }, { 20732, 10, -4 }, { 8333, 10, -4 }, { -947, 10, -4 }, { 5956, 10, -4 }, { 45145, 10, -4 }, { 51321, 10, -4 }, { 45097, 10, -4 }, { 5705, 10, -4 }, { -1197, 10, -4 }, { 32979, 10, -4 }, { 41388, 10, -4 }, { 17034, 10, -4 }, { 33342, 10, -4 }, { 8988, 10, -4 }, { -12021, 10, -4 }, { -12021, 10, -4 }, { 17142, 10, -4 }, { -28221, 10, -4 }, { -19751, 10, -4 }, { -22021, 10, -4 }, { -3049, 10, -3 }, { -5049, 10, -3 }, { -48221, 10, -4 }, { -39751, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 12, 12, 15, 15, 20, 21, 22, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 13, 18, 17, 18, 16, 13, 17, 20, 21, 23, 24, 25, 26, 27, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 724, 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 2 }, { 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 '00000371E07BB0004000000000000000000000000000000000003060 81000000000000B14000001E04100000000C2CC19806330683C004008C02215250008208002020 090888810E8CC88D262A84F11B84302A6CC1138AA84790D0B20E20000100000040004000020000 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-[(1S)-1-phenylethyl]-2- thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-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-[(1S)-1-phenylethyl]-2- sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-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-[(1S)-1-phenylet hyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-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-[(1S)-1-phenylethyl]-2- sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-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-[(1S)-1-phenylethyl]-2- sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-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-[(1S)-1-phenylethyl]-2-thioxo-7,8-dihydro -5H-pyrimido[4,5-d]pyrimidin-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/C24H28N4O3S/c1-16(18-7-5-4-6-8-18)27-14-19-22(25- 15-27)28(24(32)26-23(19)29)12-11-17-9-10-20(30-2)21(13-17)31-3/h4-10,13,16,25H ,11-12,14-15H2,1-3H3,(H,26,29,32)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNVRPQBSFZWGHF-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "452.18821194" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C= C4)OC)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 { 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 "452.18821194" } }, count { heavy-atom 32, 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 } } }