PC-Compounds ::= { { id { id cid 68640322 }, 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, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 30, 9, 13, 17, 4, 14, 36, 11, 17, 21, 21, 22, 44, 21, 24, 30, 52, 53, 12, 15, 11, 14, 16, 12, 31, 18, 32, 33, 19, 16, 34, 35, 20, 37, 38, 39, 40, 41, 42, 24, 43, 25, 26, 27, 28, 29, 45, 27, 46, 28, 47, 48, 49, 30, 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, double, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 3403, 10, -3 }, { 111972, 10, -4 }, { 153251, 10, -4 }, { 147415, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 147415, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 150521, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 159451, 10, -4 }, { 100212, 10, -4 }, { 97942, 10, -4 }, { 106412, 10, -4 }, { 156415, 10, -4 }, { 152448, 10, -4 }, { 144628, 10, -4 }, { 108681, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 7404, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -1276, 10, -4 }, { -6276, 10, -4 }, { 3724, 10, -4 }, { -4324, 10, -4 }, { -6276, 10, -4 }, { -6276, 10, -4 }, { 8724, 10, -4 }, { 13724, 10, -4 }, { -1276, 10, -4 }, { 8724, 10, -4 }, { -1276, 10, -4 }, { -6276, 10, -4 }, { -16276, 10, -4 }, { 11771, 10, -4 }, { 8724, 10, -4 }, { 13724, 10, -4 }, { -1276, 10, -4 }, { -21276, 10, -4 }, { 21276, 10, -4 }, { 8724, 10, -4 }, { -1276, 10, -4 }, { -1276, 10, -4 }, { 8724, 10, -4 }, { 13724, 10, -4 }, { 8724, 10, -4 }, { -6276, 10, -4 }, { 13724, 10, -4 }, { -1276, 10, -4 }, { 13724, 10, -4 }, { 8724, 10, -4 }, { -12476, 10, -4 }, { -22102, 10, -4 }, { -152, 10, -2 }, { 11824, 10, -4 }, { 19924, 10, -4 }, { 3724, 10, -4 }, { -15907, 10, -4 }, { -24376, 10, -4 }, { -26646, 10, -4 }, { 1935, 10, -3 }, { 2717, 10, -3 }, { 23202, 10, -4 }, { 11824, 10, -4 }, { -12476, 10, -4 }, { 19924, 10, -4 }, { 11824, 10, -4 }, { -12476, 10, -4 }, { 19924, 10, -4 }, { -4376, 10, -4 }, { 18473, 10, -4 }, { 18473, 10, -4 }, { 10624, 10, -4 }, { 19924, 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 { 3, 3, 4, 5, 5, 7, 7, 9, 9, 10, 10, 10, 11, 15, 17, 20, 22, 22, 23, 23, 25, 26 }, aid2 { 4, 14, 11, 17, 21, 21, 24, 12, 15, 11, 14, 16, 12, 16, 20, 24, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 568, 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 A019F9213864988828F2C0DDD184A408689802C8C8271888808E08000000040200001000000008 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-[4-[[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-[4-[[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-[4-[[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-[4-[[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-[4-[[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-[4-[[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(17-8-9-18-14(2)27-28-19(18)13-1 7)21-10-11-24-22(26-21)25-16-6-4-15(5-7-16)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 "DGRVGUSEPPSJAK-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=C(C=C4)CC(=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=C(C=C4)CC(=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 } } }