PC-Compounds ::= { { id { id cid 44246403 }, 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 }, 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, 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, 15, 15, 15, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 16, 22, 25, 24, 26, 9, 12, 13, 11, 12, 33, 11, 14, 17, 16, 17, 38, 10, 27, 28, 11, 16, 29, 30, 15, 31, 32, 18, 34, 35, 19, 36, 37, 20, 21, 39, 40, 41, 22, 42, 23, 43, 24, 24, 44, 45, 46, 47, 48, 49, 50 }, 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 } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89962, 10, -4 }, { 98602, 10, -4 }, { 63301, 10, -4 }, { 107282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 115923, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 84837, 10, -4 }, { 76855, 10, -4 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 102569, 10, -4 }, { 94599, 10, -4 }, { 80829, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 103315, 10, -4 }, { 111286, 10, -4 }, { 49272, 10, -4 }, { 119044, 10, -4 }, { 12128, 10, -3 }, { 112802, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 5, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 20208, 10, -4 }, { 4653, 10, -4 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25347, 10, -4 }, { 2, 10, 0 }, { 1, 10, 0 }, { 9792, 10, -4 }, { 25242, 10, -4 }, { -5, 10, -1 }, { 20275, 10, -4 }, { 25, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25308, 10, -4 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { 30137, 10, -4 }, { 30044, 10, -4 }, { 3955, 10, -4 }, { 10853, 10, -4 }, { 30006, 10, -4 }, { 29976, 10, -4 }, { -1546, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 1551, 10, -3 }, { 15541, 10, -4 }, { 231, 10, -2 }, { 19951, 10, -4 }, { 28429, 10, -4 }, { 30666, 10, -4 }, { 12, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { -4631, 10, -4 }, { -131, 10, -2 }, { -15369, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 } }, 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, 16, 17, 11, 16, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, 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 { 583, 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 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 80000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020 090888810E8CC88D262A84F11B84302A6CC1138AA847B0D0120E20000100000040004000020000 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-dimethoxyphenyl)methyl]-6-propyl-2-thioxo-7,8-dihy dro-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-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxyphenyl)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-dimethoxyphenyl)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 "6-propyl-2-thioxo-1-veratryl-7,8-dihydro-5H-pyrimido[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/C18H24N4O3S/c1-4-7-21-10-13-16(19-11-21)22(18(26) 20-17(13)23)9-12-5-6-14(24-2)15(8-12)25-3/h5-6,8,19H,4,7,9-11H2,1-3H3,(H,20,23 ,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FBESZLCTQRAXBF-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 { 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 "376.15691181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { 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)OC)OC" }, { 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)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 "376.15691181" } }, count { heavy-atom 26, 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 } } }