PC-Compounds ::= { { id { id cid 5352624 }, 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 { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 23, 24, 15, 18, 38, 18, 6, 7, 10, 8, 11, 9, 14, 9, 12, 13, 18, 25, 26, 15, 27, 16, 28, 17, 29, 30, 31, 32, 16, 33, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37, 39, 40, 41 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 8, right 13, rtop 29, rbottom 17, 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 }, conformers { { x { { 31836, 10, -4 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 48299, 10, -4 }, { 35408, 10, -4 }, { 38514, 10, -4 }, { 34942, 10, -4 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 64616, 10, -4 }, { 71279, 10, -4 }, { 77479, 10, -4 }, { 71279, 10, -4 }, { 23291, 10, -4 }, { 61044, 10, -4 }, { 4016, 10, -3 }, { 50225, 10, -4 }, { 29341, 10, -4 }, { 77508, 10, -4 }, { 40836, 10, -4 }, { 36869, 10, -4 }, { 29049, 10, -4 } }, y { { 34109, 10, -4 }, { -23216, 10, -4 }, { -42336, 10, -4 }, { -25387, 10, -4 }, { -21263, 10, -4 }, { -18216, 10, -4 }, { -13216, 10, -4 }, { -8216, 10, -4 }, { -5168, 10, -4 }, { -30768, 10, -4 }, { -23216, 10, -4 }, { -3216, 10, -4 }, { 4337, 10, -4 }, { -13216, 10, -4 }, { -18216, 10, -4 }, { -8216, 10, -4 }, { 1178, 10, -3 }, { -3283, 10, -3 }, { 21285, 10, -4 }, { 9718, 10, -4 }, { 28728, 10, -4 }, { 17161, 10, -4 }, { 26666, 10, -4 }, { 43614, 10, -4 }, { -31642, 10, -4 }, { -36965, 10, -4 }, { -29416, 10, -4 }, { 2984, 10, -4 }, { 5615, 10, -4 }, { -19416, 10, -4 }, { -13216, 10, -4 }, { -7016, 10, -4 }, { -5116, 10, -4 }, { 22564, 10, -4 }, { 3824, 10, -4 }, { 34621, 10, -4 }, { 15882, 10, -4 }, { -43614, 10, -4 }, { 41688, 10, -4 }, { 49507, 10, -4 }, { 4554, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 11, 12, 15, 17, 17, 19, 20, 21, 22 }, aid2 { 8, 11, 12, 15, 16, 16, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 546, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07831004000000000000000000000000001000000003060 00000000000040014000001B04000800000C0080D808B20980000208880220D208000200002008 10088819000088082032A0111080600024C00008880788C8B08E90000000001000002000000000 200000000000000000'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-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methy lene]inden-1-yl]acetic 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 "2-[(3Z)-6-fluoro-2-methyl-3-[[4-(methylthio)phenyl]methyli dene]-1-indenyl]acetic 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 "2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylpheny l)methylidene]inden-1-yl]acetic 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 "2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methy lidene]inden-1-yl]acetic 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 "2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)me thylidene]inden-1-yl]ethanoic 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 "2-[(3Z)-6-fluoro-2-methyl-3-[4-(methylthio)benzylidene]ind en-1-yl]acetic 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/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8- 5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFWHFZJPXXOYNR-MFOYZWKCSA-N" }, { urn { label "Log P", name "XLogP3", 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 "340.09332912" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17FO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=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 "CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=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 { 626, 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 "340.09332912" } }, count { heavy-atom 24, 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 } } }