PC-Compounds ::= { { id { id cid 54704052 }, 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 }, element { cl, s, o, o, o, n, n, c, c, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 17, 19, 19, 20, 20, 21 }, aid2 { 15, 17, 21, 11, 13, 26, 18, 9, 11, 18, 18, 29, 30, 9, 10, 12, 14, 11, 13, 15, 22, 17, 16, 23, 16, 24, 19, 20, 25, 21, 27, 28 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 8, lbottom 11, right 13, rtop 4, rbottom 17, 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 }, conformers { { x { { 2, 10, 0 }, { 72418, 10, -4 }, { 71279, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 75754, 10, -4 }, { 84423, 10, -4 }, { 82361, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 75096, 10, -4 }, { 53797, 10, -4 }, { 90083, 10, -4 }, { 86518, 10, -4 }, { 53797, 10, -4 }, { 45804, 10, -4 } }, y { { 1, 10, 0 }, { 28743, 10, -4 }, { 0, 10, 0 }, { 24996, 10, -4 }, { -19615, 10, -4 }, { -8047, 10, -4 }, { -24996, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 8047, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 17552, 10, -4 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 19615, 10, -4 }, { -17552, 10, -4 }, { 12911, 10, -4 }, { 17896, 10, -4 }, { 27681, 10, -4 }, { 162, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { 6746, 10, -4 }, { 30889, 10, -4 }, { 15364, 10, -4 }, { 32281, 10, -4 }, { -30889, 10, -4 }, { -23717, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 12, 14, 15, 17, 19, 20 }, aid2 { 17, 21, 9, 12, 14, 15, 16, 16, 19, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 51, 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 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 2 }, { 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 1 }, { 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 '00000371C07330004400000000000000000000000001624000003000 0000000000005801C000001E06100800000C0E85D820B1C1834002088C0225525000830080212F 10488819006EC8882632E1979184700864C523E8D9279C88808E00004020000200000000804000 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 "(3E)-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-oxo-indoli ne-1-carboxamide" }, { 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 "(3E)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxo- 1-indolecarboxamide" }, { 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 "(3E)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene] -2-oxoindole-1-carboxamide" }, { 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 "(3E)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxoi ndole-1-carboxamide" }, { 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 "(3E)-5-chloranyl-2-oxidanylidene-3-[oxidanyl(thiophen-2-yl )methylidene]indole-1-carboxamide" }, { 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 "(3E)-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-keto-indol ine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(1 6)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LXIKEPCNDFVJKC-VAWYXSNFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "320.0022410" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H9ClN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=C1)C(=C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CSC(=C1)/C(=C\2/C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N)/O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 112, 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 "320.0022410" } }, count { heavy-atom 21, 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 } } }