PC-Compounds ::= { { id { id cid 46891217 }, 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 }, element { f, f, f, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 26, 26, 26, 14, 21, 26, 11, 12, 14, 14, 17, 36, 18, 19, 10, 11, 13, 27, 12, 28, 29, 30, 31, 32, 33, 15, 16, 18, 34, 19, 35, 20, 37, 38, 39, 40, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 126284, 10, -4 }, { 112624, 10, -4 }, { 122624, 10, -4 }, { 74323, 10, -4 }, { 108964, 10, -4 }, { 65662, 10, -4 }, { 82983, 10, -4 }, { 2, 10, 0 }, { 49836, 10, -4 }, { 54836, 10, -4 }, { 56527, 10, -4 }, { 64617, 10, -4 }, { 3989, 10, -3 }, { 74323, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 91643, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 100303, 10, -4 }, { 108964, 10, -4 }, { 100303, 10, -4 }, { 117624, 10, -4 }, { 108964, 10, -4 }, { 117624, 10, -4 }, { 117624, 10, -4 }, { 46459, 10, -4 }, { 49172, 10, -4 }, { 56752, 10, -4 }, { 59627, 10, -4 }, { 51511, 10, -4 }, { 65265, 10, -4 }, { 70817, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 82983, 10, -4 }, { 95628, 10, -4 }, { 87658, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 94934, 10, -4 }, { 122993, 10, -4 }, { 108964, 10, -4 }, { 122993, 10, -4 } }, y { { 1817, 10, -3 }, { 2183, 10, -3 }, { 451, 10, -3 }, { 817, 10, -3 }, { 817, 10, -3 }, { -683, 10, -3 }, { -683, 10, -3 }, { -7058, 10, -4 }, { -10194, 10, -4 }, { -18854, 10, -4 }, { -2763, 10, -4 }, { -16775, 10, -4 }, { -9149, 10, -4 }, { -183, 10, -3 }, { -17239, 10, -4 }, { -13, 10, -4 }, { -183, 10, -3 }, { -16194, 10, -4 }, { 1032, 10, -4 }, { -683, 10, -3 }, { -183, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { 1317, 10, -3 }, { -15394, 10, -4 }, { -21376, 10, -4 }, { -24751, 10, -4 }, { 2607, 10, -4 }, { 882, 10, -4 }, { -22941, 10, -4 }, { -16775, 10, -4 }, { -22903, 10, -4 }, { 5002, 10, -4 }, { -1303, 10, -3 }, { 2919, 10, -4 }, { 2919, 10, -4 }, { -2121, 10, -3 }, { 6696, 10, -4 }, { -1993, 10, -3 }, { -373, 10, -3 }, { -2803, 10, -3 }, { -1993, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 13, 13, 15, 16, 20, 20, 21, 22, 23, 24 }, aid2 { 18, 19, 13, 15, 16, 18, 19, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 469, 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 '00000371E07B31800000000000000000000000000001600000003C40 0000000000000001C000001F00100000000D04C19A143D8693C81400A802306754008288203122 2008D8A03E6C988C2662C4B19B8430286EC613C8E80790C0200E80000000000800000000000000 100000000000000000'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 "3-(4-pyridyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrol idine-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 "3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1-py rrolidinecarboxamide" }, { 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 "3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methy l]pyrrolidine-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 "3-pyridin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrro lidine-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 "3-pyridin-4-yl-N-[[2-(trifluoromethyloxy)phenyl]methyl]pyr rolidine-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 "3-(4-pyridyl)-N-[2-(trifluoromethoxy)benzyl]pyrrolidine-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/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11- 23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QCMYNIHAZUWGBC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.13511131" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CC1C2=CC=NC=C2)C(=O)NCC3=CC=CC=C3OC(F)(F)F" }, { 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 { 545, 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 "365.13511131" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }