PC-Compounds ::= { { id { id cid 11212172 }, 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 }, element { cl, cl, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 26, 26 }, aid2 { 21, 25, 20, 20, 20, 27, 38, 27, 9, 10, 12, 13, 11, 14, 13, 16, 17, 28, 29, 19, 15, 30, 18, 20, 18, 31, 21, 22, 32, 26, 33, 23, 24, 34, 25, 35, 25, 36, 27, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 13, lbottom 33, right 26, rtop 37, rbottom 27, 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 }, conformers { { x { { 73423, 10, -4 }, { 10635, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 89887, 10, -4 }, { 73423, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 76995, 10, -4 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 2866, 10, -3 }, { 80102, 10, -4 }, { 83673, 10, -4 }, { 89887, 10, -4 }, { 93458, 10, -4 }, { 96565, 10, -4 }, { 76995, 10, -4 }, { 80102, 10, -4 }, { 61072, 10, -4 }, { 67004, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 63069, 10, -4 }, { 81747, 10, -4 }, { 91813, 10, -4 }, { 97599, 10, -4 }, { 81136, 10, -4 }, { 91813, 10, -4 } }, y { { -36819, 10, -4 }, { -26058, 10, -4 }, { -15256, 10, -4 }, { -1596, 10, -4 }, { -18916, 10, -4 }, { 30926, 10, -4 }, { 36307, 10, -4 }, { -8304, 10, -4 }, { -256, 10, -4 }, { -5256, 10, -4 }, { 4744, 10, -4 }, { -17809, 10, -4 }, { 7791, 10, -4 }, { -10256, 10, -4 }, { -5256, 10, -4 }, { 9744, 10, -4 }, { -19871, 10, -4 }, { 4744, 10, -4 }, { 17296, 10, -4 }, { -10256, 10, -4 }, { -29376, 10, -4 }, { -12428, 10, -4 }, { -31438, 10, -4 }, { -1449, 10, -3 }, { -23995, 10, -4 }, { 19358, 10, -4 }, { 28864, 10, -4 }, { -18682, 10, -4 }, { -24005, 10, -4 }, { -16456, 10, -4 }, { 15944, 10, -4 }, { 7844, 10, -4 }, { 21911, 10, -4 }, { -6535, 10, -4 }, { -37332, 10, -4 }, { -9875, 10, -4 }, { 14744, 10, -4 }, { 36819, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 10, 11, 11, 14, 15, 16, 17, 17, 21, 22, 23, 24 }, aid2 { 9, 10, 13, 11, 14, 13, 16, 15, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 575, 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 "2021.05.07" }, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371C07B31800600000000000000000000000001600000003060 0000000000005801F400001F02080800000C0AC19E3430C8F2080200AA0324F24C009204002187 0018D8203866D80824A2C1D3D184B408608800C8D9871080C00E44000040008300008800008001 060000000000000000'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 "(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)i ndazol-3-yl]prop-2-enoic acid" }, { 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 "(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)- 3-indazolyl]-2-propenoic acid" }, { 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 "(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluorom ethyl)indazol-3-yl]prop-2-enoic acid" }, { 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 "(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)i ndazol-3-yl]prop-2-enoic acid" }, { 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 "(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)i ndazol-3-yl]prop-2-enoic acid" }, { 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 "(E)-3-[1-(2,4-dichlorobenzyl)-6-(trifluoromethyl)indazol-3 -yl]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16- 7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KYYQMVUKYQCSQY-AATRIKPKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "414.0149675" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H11Cl2F3N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1C(F)(F)F)N(N=C2C=CC(=O)O)CC3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1C(F)(F)F)N(N=C2/C=C/C(=O)O)CC3=C(C=C(C=C3)Cl) Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 551, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.0149675" } }, count { heavy-atom 27, 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 } } }