PC-Compounds ::= { { id { id cid 44246386 }, 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 }, 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, 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, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 15, 23, 26, 25, 27, 9, 10, 11, 11, 13, 33, 13, 14, 18, 15, 18, 44, 12, 28, 29, 16, 17, 30, 31, 32, 13, 15, 19, 34, 35, 36, 37, 38, 39, 40, 41, 20, 42, 43, 21, 22, 23, 45, 24, 46, 25, 25, 47, 48, 49, 50, 51, 52, 53 }, 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, single, single, 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 }, 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 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 89904, 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 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 89966, 10, -4 }, { 83392, 10, -4 }, { 8741, 10, -3 }, { 72169, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 95542, 10, -4 }, { 104003, 10, -4 }, { 101701, 10, -4 }, { 96104, 10, -4 }, { 8988, 10, -3 }, { 83704, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 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 { { 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 }, { 34879, 10, -4 }, { 30154, 10, -4 }, { 45121, 10, -4 }, { 19879, 10, -4 }, { -121, 10, -4 }, { -10121, 10, -4 }, { -15121, 10, -4 }, { -15121, 10, -4 }, { -25121, 10, -4 }, { -25121, 10, -4 }, { -30121, 10, -4 }, { -25121, 10, -4 }, { -45121, 10, -4 }, { 40016, 10, -4 }, { 39924, 10, -4 }, { 28921, 10, -4 }, { 13834, 10, -4 }, { 20732, 10, -4 }, { 8333, 10, -4 }, { -947, 10, -4 }, { 5956, 10, -4 }, { 24773, 10, -4 }, { 27075, 10, -4 }, { 35536, 10, -4 }, { 45145, 10, -4 }, { 51321, 10, -4 }, { 45097, 10, -4 }, { 5705, 10, -4 }, { -1197, 10, -4 }, { 32979, 10, -4 }, { -12021, 10, -4 }, { -12021, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 12, 12, 20, 20, 21, 22, 23, 24 }, aid2 { 13, 18, 15, 18, 13, 15, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 61, 10, 1 } }, { 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 6 }, { 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 80000000000000B10000001E04100000000C2CC19806330683C004008C02215250008208002020 090888810E88C88D262A84F11B8430222CC1138AA84790D0B20E20000100000040004000020000 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-dimethoxyphenyl)ethyl]-6-isopropyl-2-thioxo-7,8- dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanyli dene-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-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanyli dene-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-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanyli dene-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-dimethoxyphenyl)ethyl]-6-propan-2-yl-2-sulfanyli dene-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-homoveratryl-6-isopropyl-2-thioxo-7,8-dihydro-5H-pyrimid o[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/C19H26N4O3S/c1-12(2)22-10-14-17(20-11-22)23(19(27 )21-18(14)24)8-7-13-5-6-15(25-3)16(9-13)26-4/h5-6,9,12,20H,7-8,10-11H2,1-4H3,( H,21,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RPFKIFDEHDLJIO-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 { 24, 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 "390.17256188" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H26N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)N1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)N1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)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 { 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 "390.17256188" } }, count { heavy-atom 27, 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 } } }