PC-Compounds ::= { { id { id cid 2230620 }, 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 }, element { s, s, o, o, o, o, 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 }, charge { { aid 5, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 23, 23, 23, 24, 24, 24 }, aid2 { 21, 22, 22, 23, 10, 11, 21, 7, 7, 12, 18, 22, 10, 12, 15, 13, 14, 16, 17, 14, 25, 26, 19, 27, 18, 28, 20, 29, 21, 20, 30, 31, 24, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 28, right 18, rtop 8, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 511, 10, -2 }, { 33304, 10, -4 }, { 54071, 10, -4 }, { 67736, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 4301, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 54641, 10, -4 }, { 56859, 10, -4 }, { 3732, 10, -3 }, { 52791, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 57791, 10, -4 }, { 41964, 10, -4 }, { 33304, 10, -4 }, { 24644, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 }, { 6001, 10, -3 }, { 63025, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 3941, 10, -3 }, { 35425, 10, -4 }, { 27744, 10, -4 }, { 19275, 10, -4 }, { 21544, 10, -4 } }, y { { 31387, 10, -4 }, { 32319, 10, -4 }, { -11441, 10, -4 }, { 25, 10, -1 }, { -32319, 10, -4 }, { -17319, 10, -4 }, { -27319, 10, -4 }, { 17374, 10, -4 }, { -27319, 10, -4 }, { -17319, 10, -4 }, { -1931, 10, -4 }, { -32319, 10, -4 }, { -11441, 10, -4 }, { -1931, 10, -4 }, { -32319, 10, -4 }, { 6159, 10, -4 }, { -42319, 10, -4 }, { 15295, 10, -4 }, { -42319, 10, -4 }, { -47319, 10, -4 }, { 23955, 10, -4 }, { 27319, 10, -4 }, { 42319, 10, -4 }, { 47319, 10, -4 }, { -13357, 10, -4 }, { 3085, 10, -4 }, { -29219, 10, -4 }, { 5511, 10, -4 }, { -45419, 10, -4 }, { -45419, 10, -4 }, { -53519, 10, -4 }, { 41243, 10, -4 }, { 48145, 10, -4 }, { 52688, 10, -4 }, { 50419, 10, -4 }, { 4195, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 10, 11, 12, 13, 15, 17, 19 }, aid2 { 10, 11, 12, 15, 13, 14, 17, 14, 19, 20, 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 { 573, 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 7 }, { 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 4 }, { 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 '00000371C07B38006000000000000000000000000001220000003000 0000000000000001C000001E04040000000C0C85D800B2C482104448A902A45247008219002422 10288801866CCA0C263A84B59B8239A0E6C01108E9C798C8F08E00000000000200000000000000 040000000000000000'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 "(4Z)-2-ethylsulfanyl-4-[[5-(2-nitrophenyl)-2-furyl]methyle ne]thiazol-5-one" }, { 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 "(4Z)-2-(ethylthio)-4-[[5-(2-nitrophenyl)-2-furanyl]methyli dene]-5-thiazolone" }, { 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 "(4Z)-2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-y l]methylidene]-1,3-thiazol-5-one" }, { 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 "(4Z)-2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methy lidene]-1,3-thiazol-5-one" }, { 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 "(4Z)-2-ethylsulfanyl-4-[[5-(2-nitrophenyl)furan-2-yl]methy lidene]-1,3-thiazol-5-one" }, { 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 "(4Z)-2-(ethylthio)-4-[[5-(2-nitrophenyl)-2-furyl]methylene ]-2-thiazolin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12N2O4S2/c1-2-23-16-17-12(15(19)24-16)9-10-7- 8-14(22-10)11-5-3-4-6-13(11)18(20)21/h3-9H,2H2,1H3/b12-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VYSPHADEYKHZOS-XFXZXTDPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "360.02384922" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCSC1=NC(=CC2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)S1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCSC1=N/C(=C\C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])/C(=O)S1" }, { 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 { 139, 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 "360.02384922" } }, count { heavy-atom 24, 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 } } }