PC-Compounds ::= { { id { id cid 69707634 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 7, 8, 31, 9, 16, 14, 17, 37, 6, 7, 24, 25, 9, 10, 26, 27, 10, 28, 29, 11, 30, 12, 13, 14, 32, 33, 15, 34, 16, 35, 36, 18, 19, 21, 38, 22, 39, 21, 22, 23, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 42, 43, 44 }, conformers { { x { { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 231, 10, -2 }, { -219, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -1074, 10, -4 }, { -7977, 10, -4 }, { -15823, 10, -4 }, { -22726, 10, -4 }, { -22726, 10, -4 }, { -15823, 10, -4 }, { -38, 10, -2 }, { -281, 10, -2 }, { 3351, 10, -4 }, { 3351, 10, -4 }, { 262, 10, -2 }, { 343, 10, -2 }, { 262, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { 1, 10, 0 }, { 343, 10, -2 }, { 33469, 10, -4 }, { 312, 10, -2 }, { 22731, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 11, 13, 15, 17, 17, 18, 19, 20, 20 }, aid2 { 9, 16, 11, 13, 15, 16, 18, 19, 21, 22, 21, 22 } } } } } }, 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 { 426, 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003C40 8000000000000001C000001E00100000000C08C19E043EC092C81000A803357754008280203102 2008D8A13864980820F2C09591842008609400C8C8071C88808E08000000000000001000000000 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 "N-(p-tolyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridy l]acetamide" }, { 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 "N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3 -pyridinyl]acetamide" }, { 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 "N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin- 4-yl)pyridin-3-yl]acetamide" }, { 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 "N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)py ridin-3-yl]acetamide" }, { 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 "N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)py ridin-3-yl]ethanamide" }, { 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 "N-(p-tolyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridy l]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21N3O/c1-14-4-6-17(7-5-14)22-18(23)13-16-3-2- 10-21-19(16)15-8-11-20-12-9-15/h2-8,10,20H,9,11-13H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SONNOZRNLKZGCN-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 { 18, 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 "307.168462302" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3" }, { 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 { 54, 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 "307.168462302" } }, count { heavy-atom 23, 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 } } }