PC-Compounds ::= { { id { id cid 4419296 }, 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 }, element { br, s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 18, 14, 18, 11, 9, 12, 9, 10, 11, 11, 12, 23, 9, 12, 13, 15, 20, 21, 14, 22, 16, 19, 24, 17, 25, 18, 26, 27, 28 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 13, rtop 14, rbottom 22, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 36636, 10, -4 }, { 89073, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 71753, 10, -4 }, { 54432, 10, -4 }, { 45772, 10, -4 }, { 80413, 10, -4 }, { 44727, 10, -4 }, { 34945, 10, -4 }, { 29945, 10, -4 }, { 80413, 10, -4 }, { 65647, 10, -4 }, { 69632, 10, -4 }, { 54432, 10, -4 }, { 85782, 10, -4 }, { 85782, 10, -4 }, { 49334, 10, -4 }, { 32424, 10, -4 }, { 75044, 10, -4 }, { 85782, 10, -4 } }, y { { 10181, 10, -4 }, { 16567, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 2555, 10, -4 }, { 476, 10, -4 }, { 9136, 10, -4 }, { -275, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 237, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { -1594, 10, -4 }, { -5188, 10, -4 }, { -306, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 14, 16, 17 }, aid2 { 14, 18, 13, 16, 17, 18 } } } } } }, 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 { 478, 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 3 }, { 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 '00000371C07330006010000000000000000000000001200000002C00 00000000000000018000001E04500000012C00C1D004310183C000088C02215210008300802008 1D4888190800E888202AA85110840000288702A88B960000000000000000000000000000000000 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-allyl-5-[(5-bromo-2-thienyl)methylene]-2-thioxo-hexahydr opyrimidine-4,6-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 "5-[(5-bromo-2-thiophenyl)methylidene]-1-prop-2-enyl-2-sulf anylidene-1,3-diazinane-4,6-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 "5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulf anylidene-1,3-diazinane-4,6-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 "5-[(5-bromothiophen-2-yl)methylidene]-1-prop-2-enyl-2-sulf anylidene-1,3-diazinane-4,6-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 "5-[(5-bromanylthiophen-2-yl)methylidene]-1-prop-2-enyl-2-s ulfanylidene-1,3-diazinane-4,6-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-allyl-5-[(5-bromo-2-thienyl)methylene]-2-thioxo-hexahydr opyrimidine-4,6-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/C12H9BrN2O2S2/c1-2-5-15-11(17)8(10(16)14-12(15)18 )6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VANDCCDUPZKNFE-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 { 31, 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 "355.92888" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H9BrN2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "357.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C(=O)C(=CC2=CC=C(S2)Br)C(=O)NC1=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1C(=O)C(=CC2=CC=C(S2)Br)C(=O)NC1=S" }, { 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 { 11, 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 "355.92888" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }