PC-Compounds ::= { { id { id cid 5425479 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 14, 17, 9, 10, 11, 7, 9, 10, 10, 11, 20, 13, 18, 19, 9, 11, 12, 14, 21, 22, 23, 24, 15, 16, 25, 17, 26, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 14, rbottom 21, parity same, type planar } }, 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 }, conformers { { x { { 34782, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 55702, 10, -4 }, { 59687, 10, -4 }, { 75837, 10, -4 }, { 44487, 10, -4 }, { 67368, 10, -4 }, { 75837, 10, -4 }, { 73568, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -2445, 10, -4 }, { -75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 11567, 10, -4 }, { 4136, 10, -4 }, { -4524, 10, -4 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { 106, 10, -2 }, { 187, 10, -2 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 }, { 17632, 10, -4 }, { 4784, 10, -4 }, { -10188, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 15, 16 }, aid2 { 14, 17, 15, 16, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 406, 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 1 }, { 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 '00000371C07330004000000000000000000000000001200000002C00 00000000000000018000001E04100000000C00C5D004B30183C000088C02215210008300802008 104888190800C888202AA85110840000288722A889860000000000000000000000000000000000 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 "(5Z)-1-ethyl-5-(2-thienylmethylene)hexahydropyrimidine-2,4 ,6-trione" }, { 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 "(5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2, 4,6-trione" }, { 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 "(5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazi nane-2,4,6-trione" }, { 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 "(5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2, 4,6-trione" }, { 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 "(5Z)-1-ethyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2, 4,6-trione" }, { 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 "(5Z)-1-ethyl-5-(2-thenylidene)barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H10N2O3S/c1-2-13-10(15)8(9(14)12-11(13)16)6-7- 4-3-5-17-7/h3-6H,2H2,1H3,(H,12,14,16)/b8-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMFGYGRELCXJCB-VURMDHGXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "250.04121336" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H10N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=O" }, { 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 { 947, 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 "250.04121336" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }