PC-Compounds ::= { { id { id cid 1257250 }, 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 }, element { cl, s, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 15, 11, 17, 10, 10, 11, 23, 11, 12, 24, 8, 9, 10, 18, 9, 19, 20, 21, 22, 13, 14, 15, 25, 16, 26, 17, 17, 27 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6063, 10, -3 }, { 65467, 10, -4 }, { 60718, 10, -4 }, { 48564, 10, -4 }, { 43815, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 } }, y { { -2933, 10, -3 }, { 67, 10, -3 }, { -3933, 10, -3 }, { 1567, 10, -3 }, { 1567, 10, -3 }, { 67, 10, -3 }, { 3067, 10, -3 }, { 3933, 10, -3 }, { 3933, 10, -3 }, { 2067, 10, -3 }, { 567, 10, -3 }, { -933, 10, -3 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { -2933, 10, -3 }, { 29065, 10, -4 }, { 3721, 10, -3 }, { 45436, 10, -4 }, { 45436, 10, -4 }, { 3721, 10, -3 }, { 1877, 10, -3 }, { 377, 10, -3 }, { -1123, 10, -3 }, { -1123, 10, -3 }, { -2743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16 }, aid2 { 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 325, 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 3 }, { 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 2 }, { 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 2 }, { 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 '00000371C07321004400000000000000000018000000000000003000 00000000000000010000001F06100000000D0A81902831C082C000008C00255250008200002107 09088801006688882032C1939184200868910248C8271000000000000000020000000000000004 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 "N-[(3-chloro-4-fluoro-phenyl)carbamothioyl]cyclopropanecar boxamide" }, { 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 "N-[(3-chloro-4-fluoroanilino)-sulfanylidenemethyl]cyclopro panecarboxamide" }, { 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 "N-[(3-chloro-4-fluorophenyl)carbamothioyl]cycloprop anecarboxamide" }, { 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 "N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarb oxamide" }, { 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 "N-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioyl]cycloprop anecarboxamide" }, { 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 "N-[(3-chloro-4-fluoro-phenyl)thiocarbamoyl]cyclopropanecar boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H10ClFN2OS/c12-8-5-7(3-4-9(8)13)14-11(17)15-10 (16)6-1-2-6/h3-6H,1-2H2,(H2,14,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NNHBHBHICWBVRN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.0186400" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H10ClFN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C(=O)NC(=S)NC2=CC(=C(C=C2)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1C(=O)NC(=S)NC2=CC(=C(C=C2)F)Cl" }, { 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 { 732, 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 "272.0186400" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }