PC-Compounds ::= { { id { id cid 51752501 }, 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, 56, 57, 58, 59, 60, 61 }, element { f, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31 }, aid2 { 32, 9, 18, 29, 13, 7, 10, 13, 9, 14, 37, 8, 9, 33, 11, 12, 18, 34, 35, 15, 20, 19, 36, 21, 16, 38, 39, 17, 40, 22, 41, 42, 19, 23, 24, 43, 44, 45, 46, 26, 27, 25, 47, 48, 49, 50, 51, 28, 52, 53, 54, 55, 30, 56, 31, 57, 29, 58, 59, 32, 60, 32, 61 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 8, below 33, parity counterclockwise, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 102694, 10, -4 }, { 2866, 10, -3 }, { 52469, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 58061, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 73149, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 67674, 10, -4 }, { 2, 10, 0 }, { 7657, 10, -3 }, { 79577, 10, -4 }, { 68023, 10, -4 }, { 58626, 10, -4 }, { 86418, 10, -4 }, { 89425, 10, -4 }, { 92846, 10, -4 }, { 45981, 10, -4 }, { 50131, 10, -4 }, { 60747, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 31951, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 6001, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 7256, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 72584, 10, -4 }, { 77457, 10, -4 }, { 73163, 10, -4 }, { 56917, 10, -4 }, { 88538, 10, -4 }, { 93411, 10, -4 } }, y { { -9446, 10, -4 }, { -25, 10, -2 }, { 30187, 10, -4 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 21897, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { -4236, 10, -4 }, { 325, 10, -2 }, { -425, 10, -2 }, { 24653, 10, -4 }, { 425, 10, -2 }, { -13633, 10, -4 }, { 3424, 10, -4 }, { 34647, 10, -4 }, { 38067, 10, -4 }, { -1537, 10, -3 }, { 1687, 10, -4 }, { -7709, 10, -4 }, { 37, 10, -2 }, { 16755, 10, -4 }, { 11423, 10, -4 }, { -144, 10, -2 }, { 156, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -306, 10, -2 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -306, 10, -2 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { 20836, 10, -4 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -18383, 10, -4 }, { 925, 10, -3 }, { 38114, 10, -4 }, { 44027, 10, -4 }, { -21196, 10, -4 }, { 6437, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 8, 8, 11, 12, 15, 17, 18, 21, 21, 24, 26, 27, 28, 30, 31 }, aid2 { 18, 29, 5, 11, 12, 15, 19, 17, 19, 24, 26, 27, 28, 30, 31, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 608, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 9 }, { 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 '00000371E07B31000000000000000000000000000001200000003060 0000000000000001D000001F00100000000C2CE1980E320483C004408802A95290008208002420 000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000 200000000000000000'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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl] -4-fluoro-N-(2-furylmethyl)benzamide" }, { 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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]- 4-fluoro-N-(2-furanylmethyl)benzamide" }, { 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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl )-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide" }, { 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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]- 4-fluoro-N-(furan-2-ylmethyl)benzamide" }, { 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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylid ene-ethyl]-4-fluoranyl-N-(furan-2-ylmethyl)benzamide" }, { 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 "N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl ]-4-fluoro-N-(2-furfuryl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29FN2O3/c1-4-5-14-28-25(30)24(23-13-8-18(2)16 -19(23)3)29(17-22-7-6-15-32-22)26(31)20-9-11-21(27)12-10-20/h6-13,15-16,24H,4- 5,14,17H2,1-3H3,(H,28,30)/t24-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LLDMNTPOAKXPHJ-XMMPIXPASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "436.21622095" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=C(C= C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC =C(C=C3)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 { 626, 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 "436.21622095" } }, count { heavy-atom 32, 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 } } }