PC-Compounds ::= { { id { id cid 59374266 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 13, 15, 17, 19, 9, 10, 11, 14, 15, 44, 17, 22, 21, 27, 52, 27, 30, 12, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 18, 20, 45, 23, 24, 22, 46, 25, 26, 49, 25, 47, 26, 48, 50, 51, 28, 29, 53, 31, 54, 31, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 } }, y { { 431, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { 231, 10, -2 }, { -19, 10, -2 }, { -319, 10, -2 }, { -369, 10, -2 }, { -219, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 131, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -369, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { -369, 10, -2 }, { -219, 10, -2 }, { -319, 10, -2 }, { -369, 10, -2 }, { -319, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { 29177, 10, -4 }, { 22274, 10, -4 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { 14177, 10, -4 }, { 7274, 10, -4 }, { 43926, 10, -4 }, { 37023, 10, -4 }, { 37023, 10, -4 }, { 43926, 10, -4 }, { 7023, 10, -4 }, { 13926, 10, -4 }, { -5, 10, -1 }, { -188, 10, -2 }, { -35, 10, -1 }, { -35, 10, -1 }, { -107, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -188, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -35, 10, -1 }, { -107, 10, -2 }, { -188, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 16, 16, 18, 19, 19, 20, 21, 21, 23, 24, 27, 28, 29, 30 }, aid2 { 17, 22, 27, 30, 17, 18, 20, 23, 24, 22, 25, 26, 25, 26, 28, 29, 31, 31 } } } } } }, 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 { 537, 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 7 }, { 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 8 }, { 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 B100000000000001F000001E00100000000C0CE19A063DF693C81400A802377774008288293522 2009D8A13E6CD88E66FEC4FD9B9F39E8EEF613D8E9E7B851000C00400000000000000080000000 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-(2-morpholinoethyl)-2-[4-(2-pyridylamino)phenoxy]pyridin e-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-[2-(4-morpholinyl)ethyl]-2-[4-(2-pyridinylamino)phenoxy] -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-(2-morpholin-4-ylethyl)-2-[4-(pyridin-2-ylamino)p henoxy]pyridine-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-(2-morpholin-4-ylethyl)-2-[4-(pyridin-2-ylamino)phenoxy] pyridine-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-(2-morpholin-4-ylethyl)-2-[4-(pyridin-2-ylamino)phenoxy] 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-(2-morpholinoethyl)-2-[4-(2-pyridylamino)phenoxy]nicotin amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H25N5O3/c29-22(25-12-13-28-14-16-30-17-15-28)2 0-4-3-11-26-23(20)31-19-8-6-18(7-9-19)27-21-5-1-2-10-24-21/h1-11H,12-17H2,(H,2 4,27)(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HRSUZOLJWMHBAM-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 { 25, 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 "419.19573968" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CCNC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CCNC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4" }, { 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 { 886, 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 "419.19573968" } }, count { heavy-atom 31, 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 } } }