PC-Compounds ::= { { id { id cid 56583027 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 24, 7, 9, 11, 10, 15, 39, 24, 25, 52, 26, 29, 8, 10, 31, 12, 13, 14, 32, 33, 34, 35, 36, 16, 37, 17, 38, 40, 41, 42, 18, 21, 19, 43, 19, 44, 20, 45, 46, 22, 24, 23, 47, 23, 48, 49, 26, 50, 51, 27, 28, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 10, below 31, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 57932, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 49272, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 40611, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 2, 10, 0 }, { -5, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 1, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, -1 }, { 5, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { -55, 10, -1 }, { 319, 10, -2 }, { 48923, 10, -4 }, { 55826, 10, -4 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 531, 10, -2 }, { 288, 10, -2 }, { 231, 10, -2 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { 612, 10, -2 }, { 369, 10, -2 }, { 81, 10, -2 }, { 531, 10, -2 }, { 81, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -231, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -612, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 12, 13, 15, 15, 16, 17, 18, 20, 21, 22, 26, 27, 28, 29 }, aid2 { 26, 29, 10, 12, 13, 16, 17, 18, 21, 19, 19, 20, 22, 23, 23, 27, 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 { 549, 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 2 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C28C19E043EC093C81000A803357754008280203502 2008D8A1B864D80860F2C095B1942108609600C8C9871C88808E00000040000000000000008000 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 "3-[[2-[ethyl(methyl)amino]-2-phenyl-acetyl]amino]-N-(2-pyr idylmethyl)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 "3-[[2-[ethyl(methyl)amino]-1-oxo-2-phenylethyl]amino]-N-(2 -pyridinylmethyl)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 "3-[[2-[ethyl(methyl)amino]-2-phenylacetyl]amino]-N- (pyridin-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 "3-[[2-[ethyl(methyl)amino]-2-phenylacetyl]amino]-N-(pyridi n-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 "3-[[2-[ethyl(methyl)amino]-2-phenyl-ethanoyl]amino]-N-(pyr idin-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 "3-[[2-[ethyl(methyl)amino]-2-phenyl-acetyl]amino]-N-(2-pyr idylmethyl)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/C24H26N4O2/c1-3-28(2)22(18-10-5-4-6-11-18)24(30)2 7-20-14-9-12-19(16-20)23(29)26-17-21-13-7-8-15-25-21/h4-16,22H,3,17H2,1-2H3,(H ,26,29)(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LAONZLCPYLNHRA-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 "402.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C)C(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C)C(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3" }, { 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 { 743, 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 "402.20557608" } }, count { heavy-atom 30, 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 } } }