PC-Compounds ::= { { id { id cid 24794525 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 23, 24, 29, 22, 6, 13, 14, 15, 44, 16, 18, 20, 15, 16, 15, 21, 11, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 17, 19, 21, 19, 22, 45, 23, 24, 46, 25, 26, 27, 29, 30, 28, 47, 28, 48, 49, 31, 32, 50, 33, 51, 33, 52, 53 }, order { single, 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, double, single, double, double, single, single, single, single, double, 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 { { 100994, 10, -4 }, { 68067, 10, -4 }, { 113241, 10, -4 }, { 10458, 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 }, { 9592, 10, -3 }, { 94315, 10, -4 }, { 77852, 10, -4 }, { 9592, 10, -3 }, { 97422, 10, -4 }, { 80958, 10, -4 }, { 90744, 10, -4 }, { 10458, 10, -3 }, { 8726, 10, -3 }, { 10458, 10, -3 }, { 8726, 10, -3 }, { 9592, 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 }, { 103489, 10, -4 }, { 76818, 10, -4 }, { 9267, 10, -3 }, { 8189, 10, -3 }, { 10995, 10, -3 }, { 8189, 10, -3 }, { 9592, 10, -3 } }, y { { -1139, 10, -3 }, { -22152, 10, -4 }, { 15782, 10, -4 }, { 781, 10, -4 }, { -4219, 10, -4 }, { -9219, 10, -4 }, { -7266, 10, -4 }, { -9219, 10, -4 }, { 5781, 10, -4 }, { 5781, 10, -4 }, { 10782, 10, -4 }, { -4219, 10, -4 }, { 5781, 10, -4 }, { -9219, 10, -4 }, { -4219, 10, -4 }, { -4219, 10, -4 }, { 5781, 10, -4 }, { 781, 10, -4 }, { 8829, 10, -4 }, { -16771, 10, -4 }, { 10782, 10, -4 }, { 5781, 10, -4 }, { -18833, 10, -4 }, { -24214, 10, -4 }, { 15782, 10, -4 }, { -28338, 10, -4 }, { -33719, 10, -4 }, { -35782, 10, -4 }, { 20782, 10, -4 }, { 20782, 10, -4 }, { 30782, 10, -4 }, { 30782, 10, -4 }, { 35782, 10, -4 }, { 11608, 10, -4 }, { 4705, 10, -4 }, { 15531, 10, -4 }, { 15531, 10, -4 }, { -3142, 10, -4 }, { -10045, 10, -4 }, { 4705, 10, -4 }, { 11608, 10, -4 }, { -13968, 10, -4 }, { -13968, 10, -4 }, { -15418, 10, -4 }, { 14722, 10, -4 }, { 16982, 10, -4 }, { -29617, 10, -4 }, { -38334, 10, -4 }, { -41675, 10, -4 }, { 17682, 10, -4 }, { 33882, 10, -4 }, { 33882, 10, -4 }, { 41982, 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 { 7, 7, 8, 8, 9, 9, 16, 17, 17, 18, 20, 20, 23, 24, 25, 25, 26, 27, 29, 30, 31, 32 }, aid2 { 16, 18, 15, 16, 15, 21, 17, 19, 21, 19, 23, 24, 26, 27, 29, 30, 28, 28, 31, 32, 33, 33 } } } } } }, 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 { 671, 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 8 }, { 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 "[7-(2,6-difluorophenyl)-2-(1-piperidylamino)pyrrolo[2,3-d] pyrimidin-6-yl]-(2-fluorophenyl)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 "[7-(2,6-difluorophenyl)-2-(1-piperidinylamino)-6-pyrrolo[2 ,3-d]pyrimidinyl]-(2-fluorophenyl)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 "[7-(2,6-difluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3 -d]pyrimidin-6-yl]-(2-fluorophenyl)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 "[7-(2,6-difluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3 -d]pyrimidin-6-yl]-(2-fluorophenyl)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 "[7-[2,6-bis(fluoranyl)phenyl]-2-(piperidin-1-ylamino)pyrro lo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)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 "[7-(2,6-difluorophenyl)-2-(piperidinoamino)pyrrolo[2,3-d]p yrimidin-6-yl]-(2-fluorophenyl)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/C24H20F3N5O/c25-17-8-3-2-7-16(17)22(33)20-13-15-1 4-28-24(30-31-11-4-1-5-12-31)29-23(15)32(20)21-18(26)9-6-10-19(21)27/h2-3,6-10 ,13-14H,1,4-5,11-12H2,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QSBLSOLIGMIXBV-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 { 56, 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 "451.16199476" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20F3N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.4" }, { 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=C(C=CC=C4F)F)C(=O)C5=CC= CC=C5F" }, { 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=C(C=CC=C4F)F)C(=O)C5=CC= CC=C5F" }, { 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 "451.16199476" } }, count { heavy-atom 33, 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 } } }