PC-Compounds ::= { { id { id cid 46889088 }, 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 }, 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, 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, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 15, 22, 25, 24, 26, 9, 12, 13, 11, 12, 35, 11, 14, 17, 15, 17, 40, 10, 29, 30, 11, 15, 31, 32, 16, 33, 34, 18, 36, 37, 19, 38, 39, 20, 21, 41, 42, 43, 22, 44, 23, 45, 24, 24, 46, 27, 47, 48, 28, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 98622, 10, -4 }, { 107263, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 115942, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 124583, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 93497, 10, -4 }, { 85515, 10, -4 }, { 100712, 10, -4 }, { 10473, 10, -3 }, { 11123, 10, -3 }, { 103259, 10, -4 }, { 8949, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 111975, 10, -4 }, { 119946, 10, -4 }, { 57932, 10, -4 }, { 127704, 10, -4 }, { 129941, 10, -4 }, { 121462, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { 75, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 22708, 10, -4 }, { 7153, 10, -4 }, { 75, 10, -2 }, { 225, 10, -2 }, { 27847, 10, -4 }, { 225, 10, -2 }, { 125, 10, -2 }, { 12292, 10, -4 }, { 27742, 10, -4 }, { -25, 10, -2 }, { 275, 10, -2 }, { 22775, 10, -4 }, { 125, 10, -2 }, { -75, 10, -2 }, { 27808, 10, -4 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { 32637, 10, -4 }, { 32544, 10, -4 }, { 6455, 10, -4 }, { 13353, 10, -4 }, { 32506, 10, -4 }, { 32476, 10, -4 }, { 954, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 1801, 10, -3 }, { 18041, 10, -4 }, { 256, 10, -2 }, { 22451, 10, -4 }, { 30929, 10, -4 }, { 33166, 10, -4 }, { 37, 10, -2 }, { -206, 10, -2 }, { -287, 10, -2 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 18, 18, 20, 21, 22, 23 }, aid2 { 11, 17, 15, 17, 11, 15, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.10" }, 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 { 612, 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 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 8 }, { 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 80000000000000B10000001E04100000000C04E19806330683C004008C02215250008208002020 090888810E8CC88D262A84F11B86382AECC1138AA847B0D0120E20000100000040004000020000 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-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-thioxo-7,8-dihyd ro-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-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-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-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-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-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-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-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-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-(3,4-diethoxybenzyl)-6-propyl-2-thioxo-7,8-dihydro-5H-py rimido[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/C20H28N4O3S/c1-4-9-23-12-15-18(21-13-23)24(20(28) 22-19(15)25)11-14-7-8-16(26-5-2)17(10-14)27-6-3/h7-8,10,21H,4-6,9,11-13H2,1-3H 3,(H,22,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OGJGBMJTYZNTDD-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 { 28, 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 "404.18821194" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OCC)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OCC)OCC" }, { 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 "404.18821194" } }, count { heavy-atom 28, 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 } } }