PC-Compounds ::= { { id { id cid 644241 }, 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, 58, 59, 60, 61 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 27, 28, 29, 29, 29, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 26, 26, 26, 22, 12, 23, 27, 13, 22, 43, 19, 30, 49, 27, 28, 30, 32, 30, 35, 37, 39, 15, 16, 15, 17, 16, 17, 26, 40, 41, 42, 21, 22, 24, 20, 21, 25, 29, 44, 28, 45, 25, 46, 47, 48, 31, 50, 51, 52, 53, 54, 55, 33, 34, 36, 37, 35, 56, 57, 38, 58, 59, 39, 60, 61 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 40981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54071, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 56859, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 66592, 10, -4 }, { 59967, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 31994, 10, -4 }, { 85991, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 61874, 10, -4 }, { 60503, 10, -4 }, { 51843, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 } }, y { { 26921, 10, -4 }, { 13261, 10, -4 }, { 96, 10, -2 }, { 3261, 10, -4 }, { 48261, 10, -4 }, { 18261, 10, -4 }, { -21739, 10, -4 }, { 63649, 10, -4 }, { -36739, 10, -4 }, { -21739, 10, -4 }, { -66739, 10, -4 }, { 38261, 10, -4 }, { 23261, 10, -4 }, { 23261, 10, -4 }, { 33261, 10, -4 }, { 33261, 10, -4 }, { 18261, 10, -4 }, { 3261, 10, -4 }, { -11739, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { 8261, 10, -4 }, { 54139, 10, -4 }, { 8261, 10, -4 }, { 3261, 10, -4 }, { 18261, 10, -4 }, { 54139, 10, -4 }, { 63649, 10, -4 }, { -11739, 10, -4 }, { -26739, 10, -4 }, { 71739, 10, -4 }, { -41739, 10, -4 }, { -51739, 10, -4 }, { -36739, 10, -4 }, { -26739, 10, -4 }, { -56739, 10, -4 }, { -56739, 10, -4 }, { -66739, 10, -4 }, { -71739, 10, -4 }, { 36361, 10, -4 }, { 36361, 10, -4 }, { 12061, 10, -4 }, { 21361, 10, -4 }, { -9839, 10, -4 }, { 52223, 10, -4 }, { 14461, 10, -4 }, { 6361, 10, -4 }, { 52223, 10, -4 }, { -24839, 10, -4 }, { -17109, 10, -4 }, { -14839, 10, -4 }, { -637, 10, -3 }, { 68095, 10, -4 }, { 76755, 10, -4 }, { 75384, 10, -4 }, { -39839, 10, -4 }, { -23639, 10, -4 }, { -53639, 10, -4 }, { -53639, 10, -4 }, { -69839, 10, -4 }, { -77939, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 18, 18, 19, 19, 20, 23, 24, 32, 33, 33, 34, 36, 38 }, aid2 { 23, 27, 27, 28, 30, 32, 30, 35, 37, 39, 15, 16, 15, 17, 16, 17, 21, 24, 20, 21, 25, 28, 25, 34, 36, 37, 35, 38, 39 } } } } } }, 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 { 817, 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 9 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BA1800000000000000000000000000001600000003C78 8100000000000001FC00001F00100000000C08C19E143FD097CC1000A8033577740082802D3512 A009D8213874D88868F2C0DDD1942508689402C8C9A71C88008E40000040040200008000008008 040000000000000000'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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p henyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide" }, { 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 "4-methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)p henyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide" }, { 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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluorom ethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" }, { 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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p henyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" }, { 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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p henyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide" }, { 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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p henyl]-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24 (36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2) 34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HHZIURLSWUIHRB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 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 "529.18379284" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H22F3N7O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "529.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)N C4=NC=CC(=N4)C5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)N C4=NC=CC(=N4)C5=CN=CC=C5" }, { 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 { 976, 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 "529.18379284" } }, count { heavy-atom 39, 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 } } }