PC-Compounds ::= { { id { id cid 70234167 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 15, 10, 15, 31, 14, 21, 32, 16, 20, 7, 8, 23, 24, 9, 11, 14, 25, 26, 10, 27, 12, 13, 28, 13, 29, 30, 16, 17, 19, 33, 19, 20, 22, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, 39, 40, 41 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 } }, y { { -325, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -38326, 10, -4 }, { -31423, 10, -4 }, { -44, 10, -2 }, { -287, 10, -2 }, { -44, 10, -2 }, { -206, 10, -2 }, { 106, 10, -2 }, { -506, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { -47131, 10, -4 }, { -556, 10, -2 }, { -57869, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 10, 11, 12, 16, 17, 18, 18 }, aid2 { 16, 20, 9, 11, 10, 12, 13, 13, 17, 19, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 386, 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 5 }, { 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 0000000000000001C000001E00100000000C08C19E043EC092C81000A803357754008280203702 2008D8A1B864D80860F2C095B1942108609600C8C9871888808E00000040000000000000008000 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 "5-methyl-N-[3-[3-(methylamino)-3-oxo-propyl]phenyl]pyridin e-2-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 "5-methyl-N-[3-[3-(methylamino)-3-oxopropyl]phenyl]-2-pyrid inecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-N-[3-[3-(methylamino)-3-oxopropyl]phenyl]p yridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-N-[3-[3-(methylamino)-3-oxopropyl]phenyl]pyridine -2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-N-[3-[3-(methylamino)-3-oxidanylidene-propyl]phen yl]pyridine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-[3-keto-3-(methylamino)propyl]phenyl]-5-methyl-picoli namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H19N3O2/c1-12-6-8-15(19-11-12)17(22)20-14-5-3- 4-13(10-14)7-9-16(21)18-2/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,21)(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JJRTYFXRQIQOMN-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 { 19, 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 "297.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CN=C(C=C1)C(=O)NC2=CC=CC(=C2)CCC(=O)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CN=C(C=C1)C(=O)NC2=CC=CC(=C2)CCC(=O)NC" }, { 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 "297.147726857" } }, count { heavy-atom 22, 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 } } }