PC-Compounds ::= { { id { id cid 24933772 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, 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, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 16, 15, 19, 22, 21, 23, 8, 9, 13, 11, 16, 32, 15, 16, 33, 10, 24, 25, 11, 26, 27, 12, 28, 29, 12, 15, 14, 30, 31, 17, 18, 19, 34, 20, 35, 21, 21, 36, 37, 38, 39, 40, 41, 42 }, 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, double, 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 }, conformers { { x { { 115981, 10, -4 }, { 9866, 10, -3 }, { 45923, 10, -4 }, { 28641, 10, -4 }, { 72, 10, -1 }, { 9866, 10, -3 }, { 10732, 10, -3 }, { 72, 10, -1 }, { 8106, 10, -3 }, { 8106, 10, -3 }, { 9, 10, 0 }, { 9, 10, 0 }, { 63359, 10, -4 }, { 54679, 10, -4 }, { 9866, 10, -3 }, { 10732, 10, -3 }, { 54641, 10, -4 }, { 46038, 10, -4 }, { 45961, 10, -4 }, { 37359, 10, -4 }, { 3732, 10, -3 }, { 37243, 10, -4 }, { 2, 10, 0 }, { 69909, 10, -4 }, { 65891, 10, -4 }, { 77124, 10, -4 }, { 85106, 10, -4 }, { 85106, 10, -4 }, { 77124, 10, -4 }, { 59392, 10, -4 }, { 67362, 10, -4 }, { 9866, 10, -3 }, { 11269, 10, -3 }, { 59998, 10, -4 }, { 46062, 10, -4 }, { 32002, 10, -4 }, { 40323, 10, -4 }, { 31862, 10, -4 }, { 34164, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -14229, 10, -4 }, { 15771, 10, -4 }, { 15462, 10, -4 }, { 5396, 10, -4 }, { -9437, 10, -4 }, { -14229, 10, -4 }, { 771, 10, -4 }, { 979, 10, -4 }, { -14576, 10, -4 }, { 6118, 10, -4 }, { -9229, 10, -4 }, { 771, 10, -4 }, { -1447, 10, -3 }, { -9504, 10, -4 }, { 5771, 10, -4 }, { -9229, 10, -4 }, { 496, 10, -4 }, { -14537, 10, -4 }, { 5463, 10, -4 }, { -9571, 10, -4 }, { 429, 10, -4 }, { 20429, 10, -4 }, { 362, 10, -4 }, { 6816, 10, -4 }, { -82, 10, -4 }, { -19366, 10, -4 }, { -19274, 10, -4 }, { 10815, 10, -4 }, { 10908, 10, -4 }, { -19235, 10, -4 }, { -19205, 10, -4 }, { -20429, 10, -4 }, { 3871, 10, -4 }, { 3617, 10, -4 }, { -20737, 10, -4 }, { -12691, 10, -4 }, { 2581, 10, -3 }, { 23508, 10, -4 }, { 15048, 10, -4 }, { 572, 10, -3 }, { -2758, 10, -4 }, { -4995, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 11, 12, 14, 14, 17, 18, 19, 20 }, aid2 { 11, 16, 15, 16, 12, 15, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 523, 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 5 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000000000000003040 80000000000000B10000001E04100000000C0CC19806330683C004008C02255250008208002020 090888010E8CC88D663284B11B94302A6CD1138AA947B4D0120E20000100000040004000020000 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 "7-[(3,4-dimethoxyphenyl)methyl]-2-thioxo-1,5,6,8-tetrahydr opyrido[3,4-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 "7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-te trahydropyrido[3,4-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 "7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-te trahydropyrido[3,4-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 "7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-te trahydropyrido[3,4-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 "7-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-te trahydropyrido[3,4-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 "2-thioxo-7-veratryl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimid in-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/C16H19N3O3S/c1-21-13-4-3-10(7-14(13)22-2)8-19-6-5 -11-12(9-19)17-16(23)18-15(11)20/h3-4,7H,5-6,8-9H2,1-2H3,(H2,17,18,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QYRAPTVITWHXJL-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 { 1, 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 "333.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)CN2CCC3=C(C2)NC(=S)NC3=O)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 { 949, 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 "333.11471265" } }, count { heavy-atom 23, 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 } } }