PC-Compounds ::= { { id { id cid 69485199 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 13, 15, 24, 11, 12, 14, 15, 20, 18, 21, 46, 21, 26, 24, 50, 51, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 41, 18, 19, 42, 43, 20, 44, 45, 22, 23, 24, 25, 47, 26, 48, 49 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 80622, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 63301, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 0, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 5, 10, -1 }, { 45, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -4, 10, 0 }, { -45, 10, -1 }, { 119, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -119, 10, -2 }, { -3475, 10, -3 }, { -3475, 10, -3 }, { -362, 10, -2 }, { -281, 10, -2 }, { -188, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 }, { -512, 10, -2 }, { -38, 10, -2 }, { -131, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 15, 16, 17, 19, 21, 22, 23, 25 }, aid2 { 15, 20, 21, 26, 16, 17, 19, 20, 22, 23, 25, 26 } } } } } }, 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 { 442, 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 6 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000002C58 B000000000000001E000001E00100000000D00E19A063FB493C81400A802337774008288293522 2009D8A13E6CD88C26FAC4FD9B8E39A8ECC013C8E9E6B811000E00000000000000000000000000 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 "2-[[2-[(1-methyl-4-piperidyl)methoxy]-4-pyridyl]methylamin o]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methyl-4-piperidinyl)methoxy]-4-pyridinyl]methyl amino]-3-pyridinecarboxamide" }, { 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 "2-[[2-[(1-methylpiperidin-4-yl)methoxy]pyridin-4-yl]methyl amino]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methylpiperidin-4-yl)methoxy]pyridin-4-yl]methyl amino]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methylpiperidin-4-yl)methoxy]pyridin-4-yl]methyl amino]pyridine-3-carboxamide" }, { 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 "2-[[2-[(1-methyl-4-piperidyl)methoxy]-4-pyridyl]methylamin o]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H25N5O2/c1-24-9-5-14(6-10-24)13-26-17-11-15(4- 8-21-17)12-23-19-16(18(20)25)3-2-7-22-19/h2-4,7-8,11,14H,5-6,9-10,12-13H2,1H3, (H2,20,25)(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 "RHDGRVSUTAAVGO-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 { 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 "355.20082506" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H25N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)COC2=NC=CC(=C2)CNC3=C(C=CC=N3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC(CC1)COC2=NC=CC(=C2)CNC3=C(C=CC=N3)C(=O)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 { 934, 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 "355.20082506" } }, count { heavy-atom 26, 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 } } }