PC-Compounds ::= { { id { id cid 51123599 }, 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 }, element { o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 9, 20, 6, 9, 10, 8, 21, 11, 20, 38, 7, 8, 29, 12, 13, 14, 11, 30, 31, 32, 33, 34, 15, 35, 16, 36, 19, 37, 17, 39, 17, 40, 41, 20, 22, 42, 43, 23, 44, 23, 45, 24, 25, 46, 26, 47, 27, 48, 28, 49, 28, 50, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 29, 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 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 57932, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 } }, y { { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { 113, 10, -2 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 237, 10, -2 }, { -6, 10, -2 }, { 294, 10, -2 }, { -156, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { -6, 10, -2 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { -213, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { -537, 10, -2 }, { -456, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 7, 8, 12, 13, 14, 15, 16, 19, 21, 22, 22, 24, 25, 26, 27 }, aid2 { 8, 21, 3, 12, 13, 14, 15, 16, 19, 17, 17, 23, 23, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 498, 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 3 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C28C19E043E8093C81000A803357754008280203102 2008D8A1B864980860F2C095B1942008609600C8C8071888C08E00000000000000000000000000 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 "N-[2-[methyl-[phenyl(2-pyridyl)methyl]amino]-2-oxo-ethyl]- 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 "N-[2-[methyl-[phenyl(2-pyridinyl)methyl]amino]-2-oxoethyl] -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 "N-[2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-2-o xoethyl]-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 "N-[2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-2-oxoethyl ]-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 "N-[2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-2-oxidanyl idene-ethyl]-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 "N-[2-keto-2-[methyl-[phenyl(2-pyridyl)methyl]amino]ethyl]- 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/C23H23N3O2/c1-26(22(28)17-25-21(27)16-18-10-4-2-5 -11-18)23(19-12-6-3-7-13-19)20-14-8-9-15-24-20/h2-15,23H,16-17H2,1H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NGWCKCXFPJLWQJ-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 { 28, 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 "373.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C(C1=CC=CC=C1)C2=CC=CC=N2)C(=O)CNC(=O)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C(C1=CC=CC=C1)C2=CC=CC=N2)C(=O)CNC(=O)CC3=CC=CC=C3" }, { 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 { 623, 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 "373.17902698" } }, count { heavy-atom 28, 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 } } }