PC-Compounds ::= { { id { id cid 24821094 }, 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, 57 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 27, 28, 11, 13, 16, 5, 9, 14, 17, 14, 21, 18, 21, 18, 47, 48, 10, 11, 34, 12, 35, 36, 37, 38, 13, 39, 40, 41, 42, 15, 17, 18, 20, 19, 22, 23, 24, 43, 44, 25, 45, 26, 46, 49, 50, 27, 51, 27, 52, 29, 30, 31, 53, 32, 54, 33, 55, 33, 56, 57 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 11, bottom 10, below 34, parity counterclockwise, type tetrahedral } }, 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, 57 }, conformers { { x { { 29854, 10, -4 }, { 59209, 10, -4 }, { 46318, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 39639, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 42746, 10, -4 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 36067, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 68994, 10, -4 }, { 72101, 10, -4 }, { 75673, 10, -4 }, { 81886, 10, -4 }, { 85458, 10, -4 }, { 88564, 10, -4 }, { 5403, 10, -3 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 66607, 10, -4 }, { 6825, 10, -3 }, { 5379, 10, -3 }, { 61366, 10, -4 }, { 48812, 10, -4 }, { 14631, 10, -4 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 3, 10, 0 }, { 37993, 10, -4 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 6796, 10, -3 }, { 73747, 10, -4 }, { 83812, 10, -4 }, { 89598, 10, -4 }, { 94631, 10, -4 } }, y { { -40284, 10, -4 }, { 45665, 10, -4 }, { -34904, 10, -4 }, { -845, 10, -3 }, { -403, 10, -4 }, { -10403, 10, -4 }, { 4597, 10, -4 }, { 19597, 10, -4 }, { -17955, 10, -4 }, { -20018, 10, -4 }, { -25398, 10, -4 }, { -29523, 10, -4 }, { -36966, 10, -4 }, { -5403, 10, -4 }, { 4597, 10, -4 }, { -42347, 10, -4 }, { 7644, 10, -4 }, { 9597, 10, -4 }, { 1715, 10, -3 }, { -51852, 10, -4 }, { -5403, 10, -4 }, { 19212, 10, -4 }, { 24593, 10, -4 }, { -59295, 10, -4 }, { 28717, 10, -4 }, { 34098, 10, -4 }, { 3616, 10, -3 }, { 47728, 10, -4 }, { 57233, 10, -4 }, { 40284, 10, -4 }, { 59295, 10, -4 }, { 42347, 10, -4 }, { 51852, 10, -4 }, { -13341, 10, -4 }, { -19144, 10, -4 }, { -13821, 10, -4 }, { -20519, 10, -4 }, { -28319, 10, -4 }, { -34402, 10, -4 }, { -26603, 10, -4 }, { -42718, 10, -4 }, { -40242, 10, -4 }, { -5313, 10, -3 }, { -8503, 10, -4 }, { 14597, 10, -4 }, { 23314, 10, -4 }, { 22697, 10, -4 }, { 22697, 10, -4 }, { -58016, 10, -4 }, { -65188, 10, -4 }, { 29996, 10, -4 }, { 38712, 10, -4 }, { 61847, 10, -4 }, { 34391, 10, -4 }, { 65188, 10, -4 }, { 37732, 10, -4 }, { 5313, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 7, 9, 14, 15, 15, 19, 19, 22, 23, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 5, 14, 17, 14, 21, 18, 21, 4, 15, 17, 18, 22, 23, 25, 26, 27, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 678, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 8100000000005801FC00001E00180000000C2CC19F0435B6DF481400AA0327737400928C2B31A0 A01DD8202E4CD88C6EA2C4F9DB96BC28ECCE13C8E8A790D0E10E20000000000000004000000000 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 "1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrim idin-1-yl]-1-piperidyl]prop-2-en-1-one" }, { 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 "1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]py rimidinyl]-1-piperidinyl]-2-propen-1-one" }, { 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 "1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4- d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one" }, { 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 "1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrim idin-1-yl]piperidin-1-yl]prop-2-en-1-one" }, { 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 "1-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyri midin-1-yl]piperidin-1-yl]prop-2-en-1-one" }, { 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 "1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrim idin-1-yl]piperidino]prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22 (24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13, 16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYFPWWZEPKGCCK-GOSISDBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "440.19607403" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H24N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC= CC=C5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5 =CC=CC=C5)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 992, 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 "440.19607403" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }