PC-Compounds ::= { { id { id cid 46252947 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, s, o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 11, 19, 19, 15, 29, 45, 29, 8, 9, 12, 14, 15, 19, 10, 13, 17, 18, 11, 30, 15, 16, 31, 16, 32, 23, 24, 33, 21, 34, 22, 35, 21, 22, 28, 36, 37, 25, 38, 26, 39, 27, 29, 27, 40, 41, 42, 43, 44 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 30, right 11, rtop 1, rbottom 15, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 76591, 10, -4 }, { 89192, 10, -4 }, { 53991, 10, -4 }, { 54271, 10, -4 }, { 45611, 10, -4 }, { 59781, 10, -4 }, { 71591, 10, -4 }, { 64781, 10, -4 }, { 49836, 10, -4 }, { 60714, 10, -4 }, { 66591, 10, -4 }, { 66472, 10, -4 }, { 74562, 10, -4 }, { 71591, 10, -4 }, { 63501, 10, -4 }, { 75608, 10, -4 }, { 43958, 10, -4 }, { 45768, 10, -4 }, { 79682, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 62931, 10, -4 }, { 80252, 10, -4 }, { 62931, 10, -4 }, { 80252, 10, -4 }, { 71591, 10, -4 }, { 2, 10, 0 }, { 54271, 10, -4 }, { 54548, 10, -4 }, { 65183, 10, -4 }, { 7917, 10, -3 }, { 80977, 10, -4 }, { 4648, 10, -3 }, { 49413, 10, -4 }, { 30368, 10, -4 }, { 33301, 10, -4 }, { 57562, 10, -4 }, { 85621, 10, -4 }, { 85621, 10, -4 }, { 71591, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 48902, 10, -4 } }, y { { 10688, 10, -4 }, { -1912, 10, -4 }, { -1912, 10, -4 }, { -447, 10, -2 }, { -297, 10, -2 }, { 36574, 10, -4 }, { -47, 10, -2 }, { 27914, 10, -4 }, { 37619, 10, -4 }, { 18778, 10, -4 }, { 10688, 10, -4 }, { 44006, 10, -4 }, { 29993, 10, -4 }, { -147, 10, -2 }, { 1178, 10, -4 }, { 39938, 10, -4 }, { 29529, 10, -4 }, { 46755, 10, -4 }, { 1178, 10, -4 }, { 3971, 10, -3 }, { 30574, 10, -4 }, { 478, 10, -2 }, { -197, 10, -2 }, { -197, 10, -2 }, { -297, 10, -2 }, { -297, 10, -2 }, { -347, 10, -2 }, { 40755, 10, -4 }, { -347, 10, -2 }, { 1813, 10, -3 }, { 5007, 10, -3 }, { 25844, 10, -4 }, { 43038, 10, -4 }, { 23865, 10, -4 }, { 51771, 10, -4 }, { 25559, 10, -4 }, { 53464, 10, -4 }, { -166, 10, -2 }, { -166, 10, -2 }, { -328, 10, -2 }, { -409, 10, -2 }, { 46921, 10, -4 }, { 41403, 10, -4 }, { 34589, 10, -4 }, { -478, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 9, 12, 13, 14, 14, 17, 18, 20, 20, 23, 24, 25, 26 }, aid2 { 8, 12, 13, 17, 18, 16, 16, 23, 24, 21, 22, 21, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 702, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B3000600000000000000000000000000162C000003060 0000000000000001D000001E04000800000C08C1DE043EC8930C1208AC0335F75C008280207502 3808D821386CD80826F2C0959184710864C401C8D987BCC8208E08000040000000001000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-4-oxo-5-[[1-(p-tolyl)pyrrol-2-yl]methylene]-2-thio xo-thiazolidin-3-yl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-5-[[1-(4-methylphenyl)-2-pyrrolyl]methylidene]-4-o xo-2-sulfanylidene-3-thiazolidinyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylide ne]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-4-o xo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-4-o xidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(5Z)-4-keto-5-[[1-(p-tolyl)pyrrol-2-yl]methylene]-2-thi oxo-thiazolidin-3-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H16N2O3S2/c1-14-7-9-16(10-8-14)23-11-3-6-17(23 )13-19-20(25)24(22(28)29-19)18-5-2-4-15(12-18)21(26)27/h2-13H,1H3,(H,26,27)/b1 9-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VCTDAXJPWICSCY-UYRXBGFRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.06023472" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H16N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=CC=C2C=C3C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(= O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=CC=C2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC(=C4) C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.06023472" } }, count { heavy-atom 29, 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 } } }