PC-Compounds ::= { { id { id cid 5425466 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 17, 20, 12, 13, 15, 7, 12, 13, 13, 15, 30, 8, 9, 21, 10, 22, 23, 11, 24, 25, 11, 26, 27, 28, 29, 14, 15, 16, 17, 31, 18, 19, 32, 20, 33, 34 }, order { single, single, double, 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, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 12, lbottom 15, right 16, rtop 31, rbottom 17, parity opposite, 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, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 2, 10, 0 }, { 2809, 10, -3 }, { 62731, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 53501, 10, -4 }, { 40411, 10, -4 }, { 50411, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 39886, 10, -4 }, { 3422, 10, -3 }, { 31656, 10, -4 }, { 59165, 10, -4 }, { 56601, 10, -4 }, { 34346, 10, -4 }, { 41059, 10, -4 }, { 49763, 10, -4 }, { 56475, 10, -4 }, { 5944, 10, -3 }, { 22721, 10, -4 }, { 42077, 10, -4 }, { 36734, 10, -4 }, { 19446, 10, -4 } }, y { { 25878, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { -25878, 10, -4 }, { -25878, 10, -4 }, { -35388, 10, -4 }, { -35388, 10, -4 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 35388, 10, -4 }, { 35388, 10, -4 }, { -17185, 10, -4 }, { -20508, 10, -4 }, { -284, 10, -2 }, { -284, 10, -2 }, { -20508, 10, -4 }, { -36678, 10, -4 }, { -41554, 10, -4 }, { -41554, 10, -4 }, { -36678, 10, -4 }, { 81, 10, -2 }, { 69, 10, -2 }, { 23962, 10, -4 }, { 40404, 10, -4 }, { 40404, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 17, 18, 19 }, aid2 { 17, 20, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 483, 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 '00000371C07330004000000000000000000000000001A20000002C00 00000000000000018000001E04100000000C28C5D004B10183C000088C02215210008300802008 104888190800C888202AA8D110840000288722A889861000000000000000000000000000000000 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 "(5E)-1-cyclopentyl-5-(2-thienylmethylene)hexahydropyrimidi ne-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 "(5E)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3-diazin ane-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 "(5E)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3 -diazinane-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 "(5E)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3-diazin ane-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 "(5E)-1-cyclopentyl-5-(thiophen-2-ylmethylidene)-1,3-diazin ane-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 "(5E)-1-cyclopentyl-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/C14H14N2O3S/c17-12-11(8-10-6-3-7-20-10)13(18)16(1 4(19)15-12)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,15,17,19)/b11-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LZMWGBKYNHCFQU-DHZHZOJOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "290.07251349" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N2C(=O)C(=CC3=CC=CS3)C(=O)NC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N2C(=O)/C(=C/C3=CC=CS3)/C(=O)NC2=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 "290.07251349" } }, count { heavy-atom 20, 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 } } }