PC-Compounds ::= { { id { id cid 53338906 }, 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 }, element { cl, cl, s, s, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 22, 14, 16, 16, 9, 15, 13, 15, 10, 13, 16, 11, 12, 15, 26, 27, 18, 28, 29, 19, 30, 31, 14, 17, 20, 32, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 25, 39, 25, 40, 41 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 14, ltop 3, lbottom 13, right 17, rtop 20, rbottom 32, 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 }, conformers { { x { { 54641, 10, -4 }, { 2, 10, 0 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 74888, 10, -4 }, { 39595, 10, -4 }, { 76698, 10, -4 }, { 56808, 10, -4 }, { 84833, 10, -4 }, { 60875, 10, -4 }, { 889, 10, -2 }, { 9071, 10, -3 }, { 47026, 10, -4 }, { 45981, 10, -4 }, { 7082, 10, -3 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 98845, 10, -4 }, { 100656, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 89333, 10, -4 }, { 82884, 10, -4 }, { 85138, 10, -4 }, { 92419, 10, -4 }, { 31951, 10, -4 }, { 99493, 10, -4 }, { 105011, 10, -4 }, { 98197, 10, -4 }, { 101304, 10, -4 }, { 106822, 10, -4 }, { 100008, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -18783, 10, -4 }, { -18783, 10, -4 }, { -7851, 10, -4 }, { -1464, 10, -4 }, { 27557, 10, -4 }, { 12853, 10, -4 }, { 10332, 10, -4 }, { 8241, 10, -4 }, { 28602, 10, -4 }, { 17376, 10, -4 }, { 37738, 10, -4 }, { 20512, 10, -4 }, { 6162, 10, -4 }, { -3783, 10, -4 }, { 18422, 10, -4 }, { -419, 10, -4 }, { -8783, 10, -4 }, { 38783, 10, -4 }, { 21558, 10, -4 }, { -18783, 10, -4 }, { -23783, 10, -4 }, { -23783, 10, -4 }, { -33783, 10, -4 }, { -33783, 10, -4 }, { -38783, 10, -4 }, { 23561, 10, -4 }, { 18876, 10, -4 }, { 43923, 10, -4 }, { 39238, 10, -4 }, { 17794, 10, -4 }, { 14552, 10, -4 }, { -5683, 10, -4 }, { 32617, 10, -4 }, { 39431, 10, -4 }, { 44949, 10, -4 }, { 15392, 10, -4 }, { 22206, 10, -4 }, { 27724, 10, -4 }, { -36883, 10, -4 }, { -36883, 10, -4 }, { -44983, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 22, 23, 24 }, aid2 { 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 56, 10, 1 } }, { 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 6 }, { 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 7 }, { 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 '00000371E07B30006600000000000000000000000001600000003000 00000000000000010000001E06040000000C02C1D8243208831000088C0221D218008200006005 182888008802C80A20228113308020002086009889870080000E00000000008100000000000001 020000000000000000'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 "diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]ace tate" }, { 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan ylidene-3-thiazolidinyl]acetic acid diethylamino ester" }, { 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 "diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3- thiazolidin-3-yl]acetate" }, { 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 "diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazol idin-3-yl]acetate" }, { 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 "diethylamino 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanyli dene-1,3-thiazolidin-3-yl]ethanoate" }, { 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 "2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo lidin-3-yl]acetic acid diethylamino ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H16Cl2N2O3S2/c1-3-19(4-2)23-14(21)9-20-15(22)1 3(25-16(20)24)8-10-11(17)6-5-7-12(10)18/h5-8H,3-4,9H2,1-2H3/b13-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QXCKYDNHLLJEDV-JYRVWZFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "417.9979401" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16Cl2N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)OC(=O)CN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)SC1=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)OC(=O)CN1C(=O)/C(=C/C2=C(C=CC=C2Cl)Cl)/SC1=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 { 107, 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 "417.9979401" } }, count { heavy-atom 25, 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 } } }