PC-Compounds ::= { { id { id cid 653297 }, 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 }, element { s, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 20, 12, 15, 6, 9, 11, 12, 15, 17, 13, 10, 13, 9, 15, 10, 12, 14, 21, 22, 16, 23, 24, 25, 18, 26, 27, 28, 19, 29, 20, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 73667, 10, -4 }, { 37817, 10, -4 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 2, 10, 0 }, { 81757, 10, -4 }, { 88448, 10, -4 }, { 83448, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 60862, 10, -4 }, { 69331, 10, -4 }, { 67062, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 83046, 10, -4 }, { 94615, 10, -4 }, { 8597, 10, -3 } }, y { { 21433, 10, -4 }, { 21834, 10, -4 }, { -8754, 10, -4 }, { -8512, 10, -4 }, { 6696, 10, -4 }, { -3512, 10, -4 }, { 11488, 10, -4 }, { -8859, 10, -4 }, { -3512, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { 11834, 10, -4 }, { 6488, 10, -4 }, { -23512, 10, -4 }, { -372, 10, -3 }, { 11488, 10, -4 }, { 11729, 10, -4 }, { 742, 10, -3 }, { 14852, 10, -4 }, { 23512, 10, -4 }, { -17436, 10, -4 }, { -24338, 10, -4 }, { -28882, 10, -4 }, { -26612, 10, -4 }, { -18143, 10, -4 }, { 17087, 10, -4 }, { 1485, 10, -3 }, { 6372, 10, -4 }, { 1356, 10, -4 }, { 14204, 10, -4 }, { 29176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 7, 7, 8, 8, 10, 16, 18, 19 }, aid2 { 16, 20, 6, 9, 12, 15, 13, 10, 13, 9, 15, 12, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 568, 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 4 }, { 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 0 }, { 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 2 }, { 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 '00000371C073B0004000000000000000000000000001200000002040 00000000000000818000001E04080000000808C5D004B30183000008AC01237234009300812008 105988192804988820AAA0D911840000608F22A888061000000000000000000000000000000000 000000000000000000'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-ethyl-6-methyl-3-(2-thienyl)pyrimido[5,4-e][1,2,4]triazi ne-5,7-dione" }, { 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-ethyl-6-methyl-3-thiophen-2-ylpyrimido[5,4-e][1,2,4]tria zine-5,7-dione" }, { 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-ethyl-6-methyl-3-thiophen-2-ylpyrimido[5,4-e][1,2,4]tria zine-5,7-dione" }, { 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-ethyl-6-methyl-3-thiophen-2-ylpyrimido[5,4-e][1,2,4]tria zine-5,7-dione" }, { 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-ethyl-6-methyl-3-thiophen-2-yl-pyrimido[5,4-e][1,2,4]tri azine-5,7-dione" }, { 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-ethyl-6-methyl-3-(2-thienyl)pyrimido[5,4-e][1,2,4]triazi ne-5,7-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)1 3-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMDNERFCUCYCGM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 14, 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 "289.06334578" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H11N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CS3)C" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.06334578" } }, count { heavy-atom 20, 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 } } }