PC-Compounds ::= { { id { id cid 24794526 }, 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 { f, f, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 27, 32, 21, 5, 12, 13, 14, 43, 15, 17, 19, 14, 15, 14, 20, 10, 11, 33, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 18, 20, 18, 21, 44, 22, 23, 45, 24, 25, 46, 26, 47, 28, 29, 27, 48, 27, 49, 30, 50, 31, 51, 32, 52, 32, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 52, 53 }, conformers { { x { { 9385, 10, -3 }, { 11726, 10, -3 }, { 10226, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 81424, 10, -4 }, { 8453, 10, -3 }, { 63301, 10, -4 }, { 9726, 10, -3 }, { 77852, 10, -4 }, { 94315, 10, -4 }, { 10226, 10, -3 }, { 80958, 10, -4 }, { 97422, 10, -4 }, { 90744, 10, -4 }, { 11226, 10, -3 }, { 9726, 10, -3 }, { 11726, 10, -3 }, { 10226, 10, -3 }, { 11226, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 45981, 10, -4 }, { 8335, 10, -3 }, { 63301, 10, -4 }, { 71785, 10, -4 }, { 98456, 10, -4 }, { 76818, 10, -4 }, { 103489, 10, -4 }, { 11536, 10, -3 }, { 9106, 10, -3 }, { 12346, 10, -3 }, { 9916, 10, -3 } }, y { { -40355, 10, -4 }, { 40355, 10, -4 }, { -2947, 10, -4 }, { 714, 10, -4 }, { -4286, 10, -4 }, { -2334, 10, -4 }, { -4286, 10, -4 }, { 10714, 10, -4 }, { 10714, 10, -4 }, { 15714, 10, -4 }, { 714, 10, -4 }, { 10714, 10, -4 }, { -4286, 10, -4 }, { 714, 10, -4 }, { 714, 10, -4 }, { 10714, 10, -4 }, { 5714, 10, -4 }, { 13761, 10, -4 }, { -11839, 10, -4 }, { 15714, 10, -4 }, { 5714, 10, -4 }, { -19282, 10, -4 }, { -13901, 10, -4 }, { 14374, 10, -4 }, { -28787, 10, -4 }, { -23406, 10, -4 }, { -30849, 10, -4 }, { 14374, 10, -4 }, { 23034, 10, -4 }, { 23034, 10, -4 }, { 31694, 10, -4 }, { 31694, 10, -4 }, { 1654, 10, -3 }, { 9637, 10, -4 }, { 20463, 10, -4 }, { 20463, 10, -4 }, { 179, 10, -3 }, { -5113, 10, -4 }, { 9637, 10, -4 }, { 1654, 10, -3 }, { -9036, 10, -4 }, { -9036, 10, -4 }, { -10486, 10, -4 }, { 19654, 10, -4 }, { 21914, 10, -4 }, { -18003, 10, -4 }, { -9286, 10, -4 }, { -33402, 10, -4 }, { -24685, 10, -4 }, { 9004, 10, -4 }, { 23034, 10, -4 }, { 23034, 10, -4 }, { 37064, 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 { 6, 6, 7, 7, 8, 8, 15, 16, 16, 17, 19, 19, 22, 23, 24, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 15, 17, 14, 15, 14, 20, 16, 18, 20, 18, 22, 23, 25, 26, 28, 29, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 632, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA1800000000000000000000000000001600000003C78 8100000000005801FC00001F00180000000C0CC19F0C3DF0DF6E1000A803B67764008280293702 A01DF821B864D88828F2C0DDF1842508688002C8C9A71889C08E00000000000000000000000000 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidylamino)p yrrolo[2,3-d]pyrimidin-6-yl]methanone" }, { 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-piperidinylamino )-6-pyrrolo[2,3-d]pyrimidinyl]methanone" }, { 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamin o)pyrrolo[2,3-d]pyrimidin-6-yl]methanone" }, { 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamin o)pyrrolo[2,3-d]pyrimidin-6-yl]methanone" }, { 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidin-1-ylamin o)pyrrolo[2,3-d]pyrimidin-6-yl]methanone" }, { 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-fluorophenyl)-[7-(4-fluorophenyl)-2-(piperidinoamino)py rrolo[2,3-d]pyrimidin-6-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H21F2N5O/c25-18-6-4-16(5-7-18)22(32)21-14-17-1 5-27-24(29-30-12-2-1-3-13-30)28-23(17)31(21)20-10-8-19(26)9-11-20/h4-11,14-15H ,1-3,12-13H2,(H,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQBOLQIKUSMLGK-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 { 55, 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 "433.17141663" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21F2N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=C (C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=CC=C(C=C4)F)C(=O)C5=CC=C (C=C5)F" }, { 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 { 63, 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 "433.17141663" } }, count { heavy-atom 32, 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 } } }