PC-Compounds ::= { { id { id cid 44821289 }, 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, 46, 47, 48, 49 }, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 12, 13, 12, 11, 16, 21, 22, 8, 11, 12, 22, 23, 42, 9, 10, 30, 10, 31, 32, 33, 34, 13, 14, 15, 35, 16, 17, 18, 19, 36, 20, 37, 20, 38, 39, 22, 40, 41, 25, 26, 27, 28, 29, 27, 43, 28, 44, 45, 46, 47, 48, 49 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 11, right 14, rtop 35, rbottom 15, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 107648, 10, -4 }, { 121497, 10, -4 }, { 117817, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 122429, 10, -4 }, { 54641, 10, -4 }, { 132375, 10, -4 }, { 140465, 10, -4 }, { 14151, 10, -3 }, { 115738, 10, -4 }, { 117429, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 130153, 10, -4 }, { 137747, 10, -4 }, { 146425, 10, -4 }, { 147695, 10, -4 }, { 14001, 10, -3 }, { 92573, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 54641, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 16865, 10, -4 }, { 2808, 10, -3 }, { -6929, 10, -4 }, { -808, 10, -3 }, { 192, 10, -3 }, { 10284, 10, -4 }, { -1308, 10, -3 }, { 9239, 10, -4 }, { 3361, 10, -4 }, { 13306, 10, -4 }, { 2853, 10, -4 }, { 18944, 10, -4 }, { 692, 10, -3 }, { 192, 10, -3 }, { -808, 10, -3 }, { -1308, 10, -3 }, { -1308, 10, -3 }, { -2308, 10, -3 }, { -2308, 10, -3 }, { -2808, 10, -3 }, { -1308, 10, -3 }, { -808, 10, -3 }, { -808, 10, -3 }, { 192, 10, -3 }, { 192, 10, -3 }, { -1308, 10, -3 }, { 692, 10, -3 }, { -808, 10, -3 }, { 692, 10, -3 }, { 3451, 10, -4 }, { -2211, 10, -4 }, { 1652, 10, -4 }, { 13739, 10, -4 }, { 19322, 10, -4 }, { 502, 10, -3 }, { -998, 10, -3 }, { -2618, 10, -3 }, { -2618, 10, -3 }, { -3428, 10, -3 }, { -17829, 10, -4 }, { -17829, 10, -4 }, { -1928, 10, -3 }, { 502, 10, -3 }, { -1928, 10, -3 }, { 1312, 10, -3 }, { -1118, 10, -3 }, { 1229, 10, -3 }, { 1002, 10, -3 }, { 1551, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 23, 23, 24, 24, 25, 26 }, aid2 { 16, 17, 18, 19, 20, 20, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 684, 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 6 }, { 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 '00000371E07B30006000000000000000000018000001600000003060 00000000000000014000001E04100000000C2CE1D80632C683C004088C02255250028208006122 180888004E6CC80E2622C4B19F873828E4D611D8E98790C0200E08000000000800001000000000 100000000000000000'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 "2-[2-[(E)-(3-cyclopropyl-4-oxo-2-thioxo-thiazolidin-5-ylid ene)methyl]phenoxy]-N-(p-tolyl)acetamide" }, { 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 "2-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-5-thiazolid inylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3- thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-[(E)-(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazol idin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide" }, { 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 "2-[2-[(E)-(3-cyclopropyl-4-oxidanylidene-2-sulfanylidene-1 ,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)ethanamide" }, { 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 "2-[2-[(E)-(3-cyclopropyl-4-keto-2-thioxo-thiazolidin-5-yli dene)methyl]phenoxy]-N-(p-tolyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20N2O3S2/c1-14-6-8-16(9-7-14)23-20(25)13-27-1 8-5-3-2-4-15(18)12-19-21(26)24(17-10-11-17)22(28)29-19/h2-9,12,17H,10-11,13H2, 1H3,(H,23,25)/b19-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LBGYSAQXIPLAID-XDHOZWIPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 48, 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 "424.09153485" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.5" }, { 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)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=S)S3)C4CC4" }, { 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)NC(=O)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=S)S3)C4C C4" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "424.09153485" } }, 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 } } }