PC-Compounds ::= { { id { id cid 71295788 }, 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 }, element { f, f, f, o, o, o, 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, 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, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 33, 33, 34, 34, 35, 35, 36, 36, 38 }, aid2 { 38, 38, 38, 32, 37, 58, 39, 59, 39, 15, 29, 45, 19, 32, 46, 18, 26, 18, 29, 24, 32, 53, 14, 15, 20, 16, 17, 18, 21, 40, 22, 41, 21, 22, 26, 42, 43, 44, 25, 27, 28, 30, 31, 33, 34, 47, 30, 48, 31, 49, 50, 51, 52, 35, 54, 36, 55, 37, 56, 37, 57, 39 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 12309, 10, -3 }, { 119429, 10, -4 }, { 13309, 10, -3 }, { 51962, 10, -4 }, { 0, 10, 0 }, { 14541, 10, -3 }, { 13675, 10, -3 }, { 87404, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 87404, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 34641, 10, -4 }, { 51962, 10, -4 }, { 25981, 10, -4 }, { 60622, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 93241, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 12809, 10, -3 }, { 13675, 10, -3 }, { 83312, 10, -4 }, { 55252, 10, -4 }, { 55252, 10, -4 }, { 83312, 10, -4 }, { 55252, 10, -4 }, { 89331, 10, -4 }, { 74651, 10, -4 }, { 55252, 10, -4 }, { 29272, 10, -4 }, { 43301, 10, -4 }, { 99441, 10, -4 }, { 43301, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 0, 10, 0 }, { 150779, 10, -4 } }, y { { 6359, 10, -3 }, { 4993, 10, -3 }, { 4627, 10, -3 }, { 6, 10, 0 }, { 11, 10, 0 }, { 5493, 10, -3 }, { 6993, 10, -3 }, { 18047, 10, -4 }, { 6, 10, 0 }, { 0, 10, 0 }, { 1953, 10, -4 }, { 75, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 5, 10, 0 }, { 15, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 9, 10, 0 }, { 8, 10, 0 }, { 95, 10, -1 }, { 5, 10, -1 }, { 8, 10, 0 }, { 95, 10, -1 }, { 1, 10, 0 }, { 75, 10, -1 }, { 9, 10, 0 }, { 65, 10, -1 }, { 105, 10, -1 }, { 9, 10, 0 }, { 11, 10, 0 }, { 95, 10, -1 }, { 105, 10, -1 }, { 5493, 10, -3 }, { 5993, 10, -3 }, { 319, 10, -2 }, { 319, 10, -2 }, { 181, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 2394, 10, -3 }, { 631, 10, -2 }, { 19, 10, -2 }, { 769, 10, -2 }, { 1012, 10, -2 }, { 1, 10, 0 }, { 688, 10, -2 }, { 931, 10, -2 }, { 781, 10, -2 }, { 1081, 10, -2 }, { 838, 10, -2 }, { 1162, 10, -2 }, { 919, 10, -2 }, { 1162, 10, -2 }, { 5803, 10, -3 } }, 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 }, aid1 { 8, 8, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17, 19, 19, 20, 23, 23, 24, 24, 25, 25, 27, 28, 33, 34, 35, 36 }, aid2 { 15, 29, 18, 26, 18, 29, 15, 20, 16, 17, 18, 21, 22, 21, 22, 26, 27, 28, 30, 31, 33, 34, 30, 31, 35, 36, 37, 37 } } } } } }, 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 { 693, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { 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 4 }, { 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 '00000371E07BB9800000000000000000000000000001600000003C60 C100000000005801FC00001F00100800000C0CC19F143DFEBEC99200A80336F77C0082802DB132 A009D9A03E7C98886EE2C299939470086CD413C8D82790C0F00EA8000000000000005000000000 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyrid in-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid" }, { 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyrid in-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid" }, { 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5- b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid" }, { 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyrid in-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid" }, { 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyrid in-7-yl)phenyl]urea;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "1-[4-(4-hydroxyphenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyrid in-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H19N5O2.C2HF3O2/c31-21-11-5-17(6-12-21)16-1-7- 19(8-2-16)29-25(32)30-20-9-3-18(4-10-20)22-13-14-26-24-23(22)27-15-28-24;3-2(4 ,5)1(6)7/h1-15,31H,(H,26,27,28)(H2,29,30,32);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AQUILNPBZWGANH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.14673862" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H20F3N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC= C4)N=CN5.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC= C4)N=CN5.C(=O)(C(F)(F)F)O" }, { 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 { 14, 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 "535.14673862" } }, 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 2, tautomers -1 } } }