PC-Compounds ::= { { id { id cid 64046603 }, 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 }, element { o, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 8, 8, 11, 12, 5, 23, 24, 17, 19, 6, 7, 20, 8, 21, 22, 9, 10, 13, 25, 14, 26, 16, 17, 27, 28, 29, 15, 30, 15, 31, 32, 18, 33, 34, 19, 35, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 20, 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 }, conformers { { x { { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 3403, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 } }, y { { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -38, 10, -2 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 12, 10, -2 }, { -81, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { -381, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 7, 9, 10, 11, 11, 13, 14, 16, 18 }, aid2 { 17, 19, 3, 9, 10, 13, 14, 16, 17, 15, 15, 18, 19 } } } } } }, 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 { 289, 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 4 }, { 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 '00000371E07320000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C28C19A043EC093481000A802357754008280203112 2008D8A13874980860FAC0D191942008609600C8C8071888808E00000000000000000000000000 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-amino-N-methyl-3-phenyl-N-(3-pyridyl)propanamide" }, { 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-amino-N-methyl-3-phenyl-N-(3-pyridinyl)propanamide" }, { 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-amino-N-methyl-3-phenyl-N-pyridin-3-ylprop anamide" }, { 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-amino-N-methyl-3-phenyl-N-pyridin-3-ylpropanamide" }, { 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-azanyl-N-methyl-3-phenyl-N-pyridin-3-yl-propanamide" }, { 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-amino-N-methyl-3-phenyl-N-(3-pyridyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17N3O/c1-18(13-8-5-9-17-11-13)15(19)10-14(16) 12-6-3-2-4-7-12/h2-9,11,14H,10,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPJQENMRDMMAKZ-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 { 7, 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 "255.137162174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CN=CC=C1)C(=O)CC(C2=CC=CC=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CN=CC=C1)C(=O)CC(C2=CC=CC=C2)N" }, { 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 { 592, 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 "255.137162174" } }, count { heavy-atom 19, 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 } } }