PC-Compounds ::= { { id { id cid 68640319 }, 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 }, element { o, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 9, 13, 17, 4, 14, 36, 11, 17, 23, 20, 23, 44, 23, 26, 30, 52, 53, 12, 15, 11, 14, 16, 12, 31, 18, 32, 33, 19, 16, 34, 35, 22, 37, 38, 39, 40, 41, 42, 21, 25, 24, 27, 26, 43, 30, 45, 46, 28, 47, 49, 29, 48, 29, 50, 51 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 80622, 10, -4 }, { 121901, 10, -4 }, { 116065, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 116065, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 119171, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 128101, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 125065, 10, -4 }, { 121097, 10, -4 }, { 113278, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 3732, 10, -3 }, { 31951, 10, -4 } }, y { { 219, 10, -2 }, { -131, 10, -2 }, { -31, 10, -2 }, { -11147, 10, -4 }, { -131, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 219, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { 4947, 10, -4 }, { 19, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { -281, 10, -2 }, { 14452, 10, -4 }, { -81, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -131, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { -193, 10, -2 }, { -28926, 10, -4 }, { -22023, 10, -4 }, { 5, 10, -1 }, { 131, 10, -2 }, { -31, 10, -2 }, { -22731, 10, -4 }, { -312, 10, -2 }, { -33469, 10, -4 }, { 12526, 10, -4 }, { 20346, 10, -4 }, { 16379, 10, -4 }, { 5, 10, -1 }, { -193, 10, -2 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { -193, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { 5, 10, -1 }, { 281, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 7, 7, 9, 9, 10, 10, 10, 11, 15, 17, 20, 20, 21, 22, 25, 27, 28 }, aid2 { 4, 14, 11, 17, 23, 23, 26, 12, 15, 11, 14, 16, 12, 16, 22, 21, 25, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 576, 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 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 '00000371E07BA0000000000000000000000000000001600000003C60 8000000000005801FC00001E00180000000C08C19E043FF0F7EB1000AA03377774009284293102 A019F9213864988828F2C0DDD184A408689802C8C8271C88808E08000000040200001000000008 040000000000000000'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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin- 2-yl]amino]phenyl]acetamide" }, { 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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]-2-pyrimid inyl]amino]phenyl]acetamide" }, { 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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyr imidin-2-yl]amino]phenyl]acetamide" }, { 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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin- 2-yl]amino]phenyl]acetamide" }, { 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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin- 2-yl]amino]phenyl]ethanamide" }, { 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-[[4-[ethyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin- 2-yl]amino]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N7O/c1-3-29(16-8-9-17-14(2)27-28-19(17)13-1 6)21-10-11-24-22(26-21)25-18-7-5-4-6-15(18)12-20(23)30/h4-11,13H,3,12H2,1-2H3, (H2,23,30)(H,27,28)(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLYXEVHNEDRJGD-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 { 33, 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 "401.19640838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(C1=CC2=NNC(=C2C=C1)C)C3=NC(=NC=C3)NC4=CC=CC=C4CC(=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 "CCN(C1=CC2=NNC(=C2C=C1)C)C3=NC(=NC=C3)NC4=CC=CC=C4CC(=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 { 113, 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 "401.19640838" } }, count { heavy-atom 30, 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 } } }