PC-Compounds ::= { { id { id cid 60258258 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 19, 10, 11, 12, 12, 17, 13, 43, 44, 15, 19, 48, 8, 9, 13, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 16, 41, 42, 18, 45, 18, 46, 47, 20, 21, 22, 24, 49, 25, 50, 24, 25, 26, 51, 52, 27, 28, 29, 53, 30, 54, 31, 55, 31, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 111972, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 115263, 10, -4 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 369, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { -131, 10, -2 }, { 369, 10, -2 }, { -131, 10, -2 }, { 219, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 319, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { -381, 10, -2 }, { -281, 10, -2 }, { -431, 10, -2 }, { -381, 10, -2 }, { 25, 10, -1 }, { 22726, 10, -4 }, { 15823, 10, -4 }, { 15823, 10, -4 }, { 22726, 10, -4 }, { 7977, 10, -4 }, { 1074, 10, -4 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { -3351, 10, -4 }, { -3351, 10, -4 }, { 431, 10, -2 }, { 338, 10, -2 }, { -262, 10, -2 }, { -262, 10, -2 }, { -343, 10, -2 }, { -193, 10, -2 }, { -262, 10, -2 }, { -19, 10, -2 }, { -343, 10, -2 }, { -1, 10, 0 }, { -169, 10, -2 }, { -412, 10, -2 }, { -25, 10, -1 }, { -493, 10, -2 }, { -412, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 14, 16, 17, 20, 20, 21, 22, 23, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 12, 17, 14, 16, 18, 18, 21, 22, 24, 25, 24, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 59, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000D00C19A043DB093C81000A802337774008280293502 2009D8A13864D88820F2C0DD91842108689602C8C9A71C88C08EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[(4-phenylbenzoyl)amino]methyl]-2-pyridyl]piperidine -4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[[oxo-(4-phenylphenyl)methyl]amino]methyl]-2-pyridin yl]-4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[(4-phenylbenzoyl)amino]methyl]pyridin-2-yl]piperidi ne-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[(4-phenylbenzoyl)amino]methyl]pyridin-2-yl]piperidi ne-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[(4-phenylphenyl)carbonylamino]methyl]pyridin-2-yl]p iperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[[(4-phenylbenzoyl)amino]methyl]-2-pyridyl]isonipecot amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H26N4O2/c26-23(30)20-12-15-29(16-13-20)24-22(7 -4-14-27-24)17-28-25(31)21-10-8-19(9-11-21)18-5-2-1-3-6-18/h1-11,14,20H,12-13, 15-17H2,(H2,26,30)(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XJTOISQOJPVTHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "414.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCC1C(=O)N)C2=C(C=CC=N2)CNC(=O)C3=CC=C(C=C3)C4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCC1C(=O)N)C2=C(C=CC=N2)CNC(=O)C3=CC=C(C=C3)C4=CC=CC= C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 883, 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 "414.20557608" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }