PC-Compounds ::= { { id { id cid 11485656 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 25, 22, 4, 10, 34, 12, 18, 22, 37, 12, 38, 39, 21, 22, 41, 9, 10, 12, 11, 13, 14, 15, 16, 17, 29, 17, 30, 19, 31, 20, 32, 33, 19, 20, 35, 36, 24, 25, 24, 26, 28, 40, 27, 27, 42, 43, 44, 45, 46 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 8453, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 8335, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 90597, 10, -4 }, { 8039, 10, -3 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 4947, 10, -3 }, { 1447, 10, -3 }, { -43577, 10, -4 }, { -3553, 10, -3 }, { 1447, 10, -3 }, { -17977, 10, -4 }, { 2947, 10, -3 }, { -3053, 10, -3 }, { -2553, 10, -3 }, { -4053, 10, -3 }, { -1553, 10, -3 }, { -27482, 10, -4 }, { -3053, 10, -3 }, { -4553, 10, -3 }, { -1053, 10, -3 }, { -1053, 10, -3 }, { -4053, 10, -3 }, { 447, 10, -3 }, { -53, 10, -3 }, { -53, 10, -3 }, { 3447, 10, -3 }, { 1947, 10, -3 }, { 3447, 10, -3 }, { 2947, 10, -3 }, { 4447, 10, -3 }, { 4447, 10, -3 }, { 4947, 10, -3 }, { 2947, 10, -3 }, { -2743, 10, -3 }, { -5173, 10, -3 }, { -1363, 10, -3 }, { -1363, 10, -3 }, { -4363, 10, -3 }, { -4947, 10, -3 }, { 257, 10, -3 }, { 257, 10, -3 }, { 1757, 10, -3 }, { -16699, 10, -4 }, { -13362, 10, -4 }, { 2327, 10, -3 }, { 3257, 10, -3 }, { 4757, 10, -3 }, { 5567, 10, -3 }, { 3484, 10, -3 }, { 2637, 10, -3 }, { 24101, 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 { 3, 3, 4, 8, 8, 8, 9, 10, 11, 11, 13, 14, 15, 16, 18, 18, 21, 21, 23, 23, 25, 26 }, aid2 { 4, 10, 12, 9, 10, 12, 13, 14, 15, 16, 17, 17, 19, 20, 19, 20, 24, 25, 24, 26, 27, 27 } } } } } }, 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 { 541, 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 4 }, { 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 4 }, { 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 3 }, { 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 '00000371E07BA1000000000000000000000000000001600000003060 C000000000005801F400001F00180000000C08811E0833F0F2E30000AA03266270009204022102 001CB9203064988820A2C0D1D184A408789C0248C8271080C00E88000040001200001000008000 240000000000000000'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-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl -phenyl)urea" }, { 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-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl phenyl)urea" }, { 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-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5 -methylphenyl)urea" }, { 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-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl phenyl)urea" }, { 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-[4-(3-azanyl-1H-indazol-4-yl)phenyl]-3-(2-fluoranyl-5-me thyl-phenyl)urea" }, { 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-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl -phenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24- 14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2, 24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MPVGZUGXCQEXTM-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 { 39, 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 "375.14953838" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18FN5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "375.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N" }, { 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 { 958, 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 "375.14953838" } }, count { heavy-atom 28, 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 } } }