PC-Compounds ::= { { id { id cid 63304919 }, 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, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 9, 7, 9, 24, 8, 19, 11, 35, 36, 6, 9, 20, 21, 11, 12, 8, 22, 23, 10, 14, 15, 13, 16, 25, 17, 26, 18, 27, 28, 29, 30, 17, 31, 32, 19, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 45981, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 81, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { 381, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { -381, 10, -2 }, { -462, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { -231, 10, -2 }, { -138, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 8, 10, 11, 12, 13, 14, 16, 18 }, aid2 { 8, 19, 11, 12, 10, 14, 13, 16, 17, 18, 17, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 295, 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 '00000371E07320000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19E043EC092C81000A803357754008280203102 2008D8A13864980860F2C09591942008609600C8C8071C88808E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-N-[(3-methyl-2-pyridyl)methyl]acetamide" }, { 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 "2-(2-aminophenyl)-N-[(3-methyl-2-pyridinyl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-N-[(3-methylpyridin-2-yl)methyl]a cetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-N-[(3-methylpyridin-2-yl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-N-[(3-methylpyridin-2-yl)methyl]ethanami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-aminophenyl)-N-[(3-methyl-2-pyridyl)methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H17N3O/c1-11-5-4-8-17-14(11)10-18-15(19)9-12-6 -2-3-7-13(12)16/h2-8H,9-10,16H2,1H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ANZZBUKPXYSVEL-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 { 13, 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 "2019.06.18" }, 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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(N=CC=C1)CNC(=O)CC2=CC=CC=C2N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(N=CC=C1)CNC(=O)CC2=CC=CC=C2N" }, { 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 { 68, 10, 0 } }, { 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 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 } } }