PC-Compounds ::= { { id { id cid 69040450 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { f, f, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 21, 30, 13, 7, 8, 10, 13, 27, 42, 18, 29, 11, 13, 31, 9, 32, 33, 12, 34, 35, 14, 15, 16, 17, 18, 36, 37, 19, 38, 20, 39, 22, 40, 23, 41, 24, 21, 25, 21, 43, 26, 44, 26, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53, 30, 54, 30, 55 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 13, below 31, parity clockwise, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 80622, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 106603, 10, -4 }, { 94651, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 3732, 10, -3 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 89282, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -375, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { 375, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 13, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -94, 10, -2 }, { -94, 10, -2 }, { 194, 10, -2 }, { 194, 10, -2 }, { 137, 10, -2 }, { -256, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 137, 10, -2 }, { -22131, 10, -4 }, { -306, 10, -2 }, { -32869, 10, -4 }, { 437, 10, -2 }, { -2869, 10, -4 }, { -6, 10, -2 }, { 7869, 10, -4 }, { 56, 10, -2 }, { -187, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 10, 10, 11, 11, 14, 15, 16, 17, 18, 19, 20, 22, 23, 24, 28, 29 }, aid2 { 18, 29, 4, 14, 15, 16, 17, 19, 20, 22, 23, 24, 21, 21, 26, 26, 28, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 529, 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 5 }, { 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 8 }, { 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 '00000371E07B21800000000000000000000000000000000000003C60 8000000000000001D000001F00100000000C28C19E0C3EC093C81000A803357754008280203102 2008D8A1B864980860F2C095B1942008609200C8C8071888808E00000040000000000000008000 000000000000000000'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 "(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridyl)propyl]-3-methyl -anilino]-N-methyl-2-phenyl-acetamide" }, { 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 "(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridinyl)propyl]-3-meth ylanilino]-N-methyl-2-phenylacetamide" }, { 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 "(2S)-2-[4-fluoro-N-[3-(5-fluoropyridin-2-yl) propyl]-3-methylanilino]-N-methyl-2-phenylacetamide" }, { 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 "(2S)-2-[4-fluoro-N-[3-(5-fluoropyridin-2-yl)propyl]-3-meth ylanilino]-N-methyl-2-phenylacetamide" }, { 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 "(2S)-2-[(4-fluoranyl-3-methyl-phenyl)-[3-(5-fluoranylpyrid in-2-yl)propyl]amino]-N-methyl-2-phenyl-ethanamide" }, { 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 "(2S)-2-[4-fluoro-N-[3-(5-fluoro-2-pyridyl)propyl]-3-methyl -anilino]-N-methyl-2-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25F2N3O/c1-17-15-21(12-13-22(17)26)29(14-6-9- 20-11-10-19(25)16-28-20)23(24(30)27-2)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16,23H ,6,9,14H2,1-2H3,(H,27,30)/t23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XKZUJGAGUFSQQM-QHCPKHFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "409.19656875" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25F2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)N(CCCC2=NC=C(C=C2)F)C(C3=CC=CC=C3)C(=O)NC)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)N(CCCC2=NC=C(C=C2)F)[C@@H](C3=CC=CC=C3)C(=O )NC)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 { 452, 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 "409.19656875" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }