PC-Compounds ::= { { id { id cid 69851377 }, 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, 52, 53, 54 }, 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29 }, aid2 { 11, 15, 13, 9, 23, 24, 12, 13, 35, 9, 17, 16, 28, 28, 53, 54, 9, 13, 14, 11, 16, 30, 31, 32, 33, 19, 20, 18, 34, 21, 22, 25, 18, 26, 36, 21, 37, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 27, 47, 48, 49, 50, 29, 51, 29, 52 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { 68671, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 100212, 10, -4 }, { 108681, 10, -4 }, { 106412, 10, -4 }, { 100851, 10, -4 }, { 94651, 10, -4 }, { 88451, 10, -4 }, { 5672, 10, -3 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -45, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { -5, 10, 0 }, { -45, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 55, 10, -1 }, { -6, 10, 0 }, { 6, 10, 0 }, { 45, 10, -1 }, { 55, 10, -1 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 31077, 10, -4 }, { 24174, 10, -4 }, { -319, 10, -2 }, { -181, 10, -2 }, { -481, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -40369, 10, -4 }, { -381, 10, -2 }, { -29631, 10, -4 }, { -2, 10, 0 }, { -138, 10, -2 }, { -2, 10, 0 }, { 581, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 662, 10, -2 }, { 581, 10, -2 }, { 431, 10, -2 }, { 338, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 12, 12, 14, 15, 15, 16, 17, 19, 20, 25, 27, 28 }, aid2 { 9, 17, 16, 28, 9, 14, 19, 20, 18, 21, 22, 25, 18, 21, 22, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 509, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C58 8000000000000001F000001E00100000000C0CA19E0633F693C81400A803277274008288292522 200998213E6CD88C26FAC4F59B8639A8EED413C8E9E7B8C9201C00400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(6-amino-2-pyridyl)ethoxy]phenyl]-2-(dimethylamino )-6-methyl-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 "2021.10.14" }, value sval "N-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-(dimethylami no)-6-methyl-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(6-aminopyridin-2-yl)ethoxy]phenyl]-2-(dime thylamino)-6-methylpyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(6-aminopyridin-2-yl)ethoxy]phenyl]-2-(dimethylami no)-6-methylpyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(6-azanylpyridin-2-yl)ethoxy]phenyl]-2-(dimethylam ino)-6-methyl-pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-[2-(6-amino-2-pyridyl)ethoxy]phenyl]-2-(dimethylamino )-6-methyl-nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25N5O2/c1-15-7-12-19(21(24-15)27(2)3)22(28)26 -17-8-10-18(11-9-17)29-14-13-16-5-4-6-20(23)25-16/h4-12H,13-14H2,1-3H3,(H2,23, 25)(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WWMDLCODSRTTSJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.20082506" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=NC(=CC=C3)N)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC(=C(C=C1)C(=O)NC2=CC=C(C=C2)OCCC3=NC(=CC=C3)N)N(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 934, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.20082506" } }, count { heavy-atom 29, 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 } } }