PC-Compounds ::= { { id { id cid 70319589 }, 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, 55, 56, 57, 58, 59, 60 }, element { o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 24, 19, 20, 10, 11, 13, 13, 14, 13, 20, 42, 11, 18, 19, 22, 44, 27, 59, 60, 12, 35, 36, 14, 15, 37, 38, 16, 39, 40, 17, 41, 18, 19, 43, 21, 25, 26, 23, 45, 46, 28, 29, 48, 49, 50, 27, 47, 30, 51, 31, 32, 52, 33, 53, 31, 54, 55, 34, 56, 34, 57, 58 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 91601, 10, -4 }, { 63301, 10, -4 }, { 11458, 10, -3 }, { 98744, 10, -4 }, { 98744, 10, -4 }, { 11458, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 14958, 10, -3 }, { 101851, 10, -4 }, { 89282, 10, -4 }, { 95172, 10, -4 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 98279, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 11958, 10, -3 }, { 12958, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 94707, 10, -4 }, { 13458, 10, -3 }, { 13458, 10, -3 }, { 14458, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 14458, 10, -3 }, { 14958, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 105676, 10, -4 }, { 10732, 10, -3 }, { 91347, 10, -4 }, { 89703, 10, -4 }, { 102105, 10, -4 }, { 103748, 10, -4 }, { 80622, 10, -4 }, { 11768, 10, -3 }, { 66592, 10, -4 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 13148, 10, -3 }, { 88814, 10, -4 }, { 96633, 10, -4 }, { 1006, 10, -2 }, { 13148, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14768, 10, -3 }, { 15578, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 15578, 10, -3 }, { 14648, 10, -3 } }, y { { -26219, 10, -4 }, { 35724, 10, -4 }, { 33045, 10, -4 }, { 7677, 10, -4 }, { 23772, 10, -4 }, { 15724, 10, -4 }, { 5724, 10, -4 }, { 20724, 10, -4 }, { 7064, 10, -4 }, { -1828, 10, -4 }, { 10724, 10, -4 }, { -9271, 10, -4 }, { 15724, 10, -4 }, { 20724, 10, -4 }, { -18776, 10, -4 }, { 25724, 10, -4 }, { 20724, 10, -4 }, { 10724, 10, -4 }, { 25724, 10, -4 }, { 24385, 10, -4 }, { 24385, 10, -4 }, { 25724, 10, -4 }, { 20724, 10, -4 }, { -35724, 10, -4 }, { 15724, 10, -4 }, { 33045, 10, -4 }, { 15724, 10, -4 }, { 25724, 10, -4 }, { 10724, 10, -4 }, { 33045, 10, -4 }, { 24385, 10, -4 }, { 20724, 10, -4 }, { 5724, 10, -4 }, { 10724, 10, -4 }, { -6707, 10, -4 }, { 1092, 10, -4 }, { -4392, 10, -4 }, { -12191, 10, -4 }, { -23655, 10, -4 }, { -15856, 10, -4 }, { 31924, 10, -4 }, { 10355, 10, -4 }, { 7624, 10, -4 }, { 14524, 10, -4 }, { 30474, 10, -4 }, { 30474, 10, -4 }, { 10355, 10, -4 }, { -37651, 10, -4 }, { -41618, 10, -4 }, { -33798, 10, -4 }, { 38414, 10, -4 }, { 31924, 10, -4 }, { 7624, 10, -4 }, { 38414, 10, -4 }, { 24385, 10, -4 }, { 23824, 10, -4 }, { -476, 10, -4 }, { 7624, 10, -4 }, { 7064, 10, -4 }, { 1695, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 11, 14, 16, 17, 21, 21, 23, 23, 25, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 11, 13, 13, 14, 11, 18, 14, 16, 17, 18, 25, 26, 28, 29, 27, 30, 31, 32, 33, 31, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 673, 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 3 }, { 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 9 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C08E19F063FF0BFCC1400A8033777740082802D3512 A009D8A13874D88868FAC0DD919421886A9702C8C9E71C89008E00000040000000000000008000 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-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imid azo[4,5-b]pyridine-6-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-[[(3-aminophenyl)-oxomethyl]amino]-3-(3-methoxypropyl)-N -(phenylmethyl)-6-imidazo[4,5-b]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-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxyprop yl)imidazo[4,5-b]pyridine-6-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-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imid azo[4,5-b]pyridine-6-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-[(3-aminophenyl)carbonylamino]-3-(3-methoxypropyl)-N-(ph enylmethyl)imidazo[4,5-b]pyridine-6-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-[(3-aminobenzoyl)amino]-N-benzyl-3-(3-methoxypropyl)imid azo[4,5-b]pyridine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N6O3/c1-34-12-6-11-31-22-21(29-25(31)30-24( 33)18-9-5-10-20(26)13-18)14-19(16-27-22)23(32)28-15-17-7-3-2-4-8-17/h2-5,7-10, 13-14,16H,6,11-12,15,26H2,1H3,(H,28,32)(H,29,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CCQYHZUEPURPAC-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 "458.20663871" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=CC=C3)N=C1NC(=O)C4=CC(=C C=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCCN1C2=C(C=C(C=N2)C(=O)NCC3=CC=CC=C3)N=C1NC(=O)C4=CC(=C C=C4)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 { 124, 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 "458.20663871" } }, count { heavy-atom 34, 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 } } }