PC-Compounds ::= { { id { id cid 11667893 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 17, 8, 10, 31, 15, 17, 41, 19, 21, 43, 19, 24, 27, 28, 8, 9, 11, 12, 29, 30, 10, 13, 14, 32, 33, 34, 35, 36, 37, 16, 38, 15, 39, 16, 40, 18, 19, 20, 23, 42, 22, 44, 45, 25, 26, 24, 46, 47, 27, 48, 28, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 { { 54641, 10, -4 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 106845, 10, -4 }, { 9567, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 109189, 10, -4 }, { 109189, 10, -4 }, { 10067, 10, -3 }, { 11048, 10, -3 }, { 111867, 10, -4 }, { 103209, 10, -4 }, { 10157, 10, -3 }, { 93765, 10, -4 }, { 89771, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { -25, 10, -2 }, { -15547, 10, -4 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 547, 10, -4 }, { -75, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 6411, 10, -4 }, { 10063, 10, -4 }, { 25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -11647, 10, -4 }, { -3353, 10, -4 }, { -2144, 10, -3 }, { 1389, 10, -4 }, { 10047, 10, -4 }, { 11433, 10, -4 }, { 11969, 10, -4 }, { 15963, 10, -4 }, { 8158, 10, -4 }, { 87, 10, -2 }, { -237, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { -306, 10, -2 }, { 6, 10, -2 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -387, 10, -2 }, { -306, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 306, 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, 9, 9, 10, 13, 14, 15, 18, 18, 20, 22, 22, 23, 25, 26 }, aid2 { 19, 24, 27, 28, 10, 13, 14, 16, 15, 16, 19, 20, 23, 25, 26, 24, 27, 28 } } } } } }, 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 { 533, 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 5 }, { 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 3 }, { 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 5 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C58 8000000000005801F000001E00100000000E08C19A043FF092C81000A802377774008280293502 2009D8A13864D88820FAC0DDD1842188689402C8C9E71881C00F88000000040200001000000008 040000000000000000'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-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)pyrid ine-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-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmeth ylamino)-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-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4 -ylmethylamino)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-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmeth ylamino)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-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmeth ylamino)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-(3,3-dimethylindolin-6-yl)-2-(4-pyridylmethylamino)nicot inamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27- 21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24 ,25)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RAHBGWKEPAQNFF-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 { 39, 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 "373.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)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(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)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 { 789, 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 "373.19026037" } }, count { heavy-atom 28, 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 } } }