PC-Compounds ::= { { id { id cid 3238952 }, 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, 42, 43, 44, 45 }, element { cl, f, f, f, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 22, 28, 28, 28, 16, 18, 25, 17, 11, 12, 15, 13, 14, 16, 17, 19, 39, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 17, 37, 38, 18, 20, 21, 22, 23, 40, 24, 41, 26, 25, 42, 27, 28, 43, 27, 44, 45 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 2, 10, 0 }, { 2057, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 3675, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 2366, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 77331, 10, -4 }, { 42647, 10, -4 }, { 57932, 10, -4 }, { 37304, 10, -4 }, { 20016, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { -20864, 10, -4 }, { -45864, 10, -4 }, { -49524, 10, -4 }, { -32204, 10, -4 }, { 19136, 10, -4 }, { 40014, 10, -4 }, { -10864, 10, -4 }, { 9136, 10, -4 }, { 19136, 10, -4 }, { -10864, 10, -4 }, { 19136, 10, -4 }, { 4136, 10, -4 }, { 24136, 10, -4 }, { 9136, 10, -4 }, { 4136, 10, -4 }, { 24136, 10, -4 }, { -5864, 10, -4 }, { 34136, 10, -4 }, { -20864, 10, -4 }, { 40014, 10, -4 }, { -25864, 10, -4 }, { -25864, 10, -4 }, { 49524, 10, -4 }, { -35864, 10, -4 }, { 49524, 10, -4 }, { -35864, 10, -4 }, { -40864, 10, -4 }, { -40864, 10, -4 }, { 18059, 10, -4 }, { 24962, 10, -4 }, { -614, 10, -4 }, { -614, 10, -4 }, { 28885, 10, -4 }, { 28885, 10, -4 }, { 10212, 10, -4 }, { 331, 10, -3 }, { 3059, 10, -4 }, { 9962, 10, -4 }, { -7764, 10, -4 }, { 38098, 10, -4 }, { -22764, 10, -4 }, { 5454, 10, -3 }, { 5454, 10, -3 }, { -38964, 10, -4 }, { -47064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 18, 19, 19, 20, 21, 22, 23, 24, 26 }, aid2 { 18, 25, 20, 21, 22, 23, 24, 26, 25, 27, 27 } } } } } }, 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 { 57, 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 "2021.10.14" }, value ival 7 }, { 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 '00000371E07B31800400000000000000000000000001200000003C40 0000000000000001C000001F02100000000C0EE1983630C483C004408802AD52D0028208002527 00088801CE6EC80E6632C5B7BFD73928E4D611D8E9879897020E04000040000000100800008000 000020000000000000'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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbo nyl)piperazin-1-yl]acetamide" }, { 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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-furanyl(oxo )methyl]-1-piperazinyl]acetamide" }, { 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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan- 2-carbonyl)piperazin-1-yl]acetamide" }, { 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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbo nyl)piperazin-1-yl]acetamide" }, { 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-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-yl carbonyl)piperazin-1-yl]ethanamide" }, { 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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-furoyl)pipe razino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13 )23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,2 6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OXKNHBBDOIMFFQ-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 "415.0910536" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17ClF3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3" }, { 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 { 658, 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 "415.0910536" } }, count { heavy-atom 28, 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 2 } } }