PC-Compounds ::= { { id { id cid 24981084 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 10, 12, 7, 10, 25, 12, 14, 29, 14, 20, 9, 10, 11, 12, 22, 23, 9, 13, 17, 24, 15, 26, 15, 27, 18, 28, 19, 20, 21, 30, 31, 32, 19, 33, 34, 35, 36, 37, 38 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 } }, y { { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -219, 10, -2 }, { -81, 10, -2 }, { -219, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 }, { 231, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { 381, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 11, 13, 14, 16, 16, 18 }, aid2 { 14, 20, 9, 11, 9, 13, 15, 15, 18, 19, 20, 19 } } } } } }, 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 { 373, 10, 0 } }, { 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 3 }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C00C19A043FB092C81000A802337774008280293502 2009D8A1B864D88860F2C09DB1942108689702C8C9A71888408E00000200000000000000040000 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 "3-methyl-N-[2-[(5-methyl-2-pyridyl)amino]-2-oxo-ethyl]benz amide" }, { 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 "3-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]ben zamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-N-[2-[(5-methylpyridin-2-yl)amino]-2-oxoet hyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-N-[2-[(5-methylpyridin-2-yl)amino]-2-oxoethyl]ben zamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-N-[2-[(5-methylpyridin-2-yl)amino]-2-oxidanyliden e-ethyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-keto-2-[(5-methyl-2-pyridyl)amino]ethyl]-3-methyl-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H17N3O2/c1-11-4-3-5-13(8-11)16(21)18-10-15(20) 19-14-7-6-12(2)9-17-14/h3-9H,10H2,1-2H3,(H,18,21)(H,17,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MFBOCGZMEUWYSL-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 { 21, 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 "283.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C(=O)NCC(=O)NC2=NC=C(C=C2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C(=O)NCC(=O)NC2=NC=C(C=C2)C" }, { 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 { 711, 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 "283.132076794" } }, count { heavy-atom 21, 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 } } }