PC-Compounds ::= { { id { id cid 67014182 }, 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 }, element { f, 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 21, 50, 13, 20, 38, 12, 16, 6, 19, 25, 16, 17, 20, 20, 26, 12, 15, 17, 13, 14, 30, 31, 15, 16, 19, 18, 32, 33, 21, 34, 35, 36, 22, 23, 24, 37, 39, 40, 26, 41, 27, 42, 28, 43, 44, 45, 46, 47, 29, 48, 29, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 68671, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 13593, 10, -3 }, { 130094, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 130094, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 14593, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 111972, 10, -4 }, { 13202, 10, -3 }, { 68671, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 100021, 10, -4 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 14593, 10, -3 }, { 15213, 10, -3 }, { 14593, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 2, 10, 0 } }, y { { -25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -8047, 10, -4 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 8047, 10, -4 }, { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 0, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 162, 10, -2 }, { 13941, 10, -4 }, { -12, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 231, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { -62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 312, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { 69, 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 { 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 17, 18, 18, 22, 23, 24, 27, 28 }, aid2 { 12, 16, 6, 19, 16, 17, 20, 20, 26, 12, 15, 15, 16, 19, 22, 23, 24, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 506, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07BA1000000000000000000000000000001600000003C58 8000000000005801FE00001F00180800000C08E19F0E3FB0DEC81200A2033667640092842B3182 A01DD8A03864988838E2C0D9D184E4086C9802C8C8273080C00E00000000000000000000000000 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 "4-[[4-[6-(4-fluorophenyl)-2-methyl-pyrazolo[3,4-b]pyridin- 5-yl]pyrimidin-2-yl]amino]butan-1-ol" }, { 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 "4-[[4-[6-(4-fluorophenyl)-2-methyl-5-pyrazolo[3,4-b]pyridi nyl]-2-pyrimidinyl]amino]-1-butanol" }, { 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 "4-[[4-[6-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]pyridin-5 -yl]pyrimidin-2-yl]amino]butan-1-ol" }, { 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 "4-[[4-[6-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]pyridin-5 -yl]pyrimidin-2-yl]amino]butan-1-ol" }, { 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 "4-[[4-[6-(4-fluorophenyl)-2-methyl-pyrazolo[3,4-b]pyridin- 5-yl]pyrimidin-2-yl]amino]butan-1-ol" }, { 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 "4-[[4-[6-(4-fluorophenyl)-2-methyl-pyrazolo[3,4-b]pyridin- 5-yl]pyrimidin-2-yl]amino]butan-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21FN6O/c1-28-13-15-12-17(18-8-10-24-21(25-18) 23-9-2-3-11-29)19(26-20(15)27-28)14-4-6-16(22)7-5-14/h4-8,10,12-13,29H,2-3,9,1 1H2,1H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TURNOWURTSRZGR-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 { 29, 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 "392.17608748" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21FN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C2C=C(C(=NC2=N1)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NCCCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C2C=C(C(=NC2=N1)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NCCCCO" }, { 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 { 888, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.17608748" } }, count { heavy-atom 29, 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 } } }