PC-Compounds ::= { { id { id cid 11578610 }, 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 }, element { br, cl, o, o, 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, 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, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 21, 21, 22, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 23, 24, 16, 20, 11, 16, 30, 7, 14, 22, 23, 20, 29, 37, 22, 27, 26, 12, 13, 15, 19, 17, 20, 16, 21, 18, 31, 18, 32, 26, 33, 34, 35, 23, 36, 24, 25, 28, 38, 28, 39, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, triple, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 52423, 10, -4 }, { 86254, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71391, 10, -4 }, { 68301, 10, -4 }, { 2866, 10, -3 }, { 82981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 55211, 10, -4 }, { 80902, 10, -4 }, { 58301, 10, -4 }, { 88334, 10, -4 }, { 97844, 10, -4 }, { 54641, 10, -4 }, { 92492, 10, -4 }, { 99923, 10, -4 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 49315, 10, -4 }, { 2866, 10, -3 }, { 102452, 10, -4 }, { 93781, 10, -4 }, { 10582, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 44239, 10, -4 }, { 40021, 10, -4 }, { 5761, 10, -4 }, { 5761, 10, -4 }, { 5761, 10, -4 }, { 26639, 10, -4 }, { 36149, 10, -4 }, { -9239, 10, -4 }, { 13767, 10, -4 }, { -44239, 10, -4 }, { -4239, 10, -4 }, { -9239, 10, -4 }, { -9239, 10, -4 }, { 20761, 10, -4 }, { -19239, 10, -4 }, { 10761, 10, -4 }, { -19239, 10, -4 }, { -24239, 10, -4 }, { -4239, 10, -4 }, { -4239, 10, -4 }, { 26639, 10, -4 }, { 23548, 10, -4 }, { 36149, 10, -4 }, { 3024, 10, -3 }, { 2715, 10, -3 }, { -34239, 10, -4 }, { 10677, 10, -4 }, { 17368, 10, -4 }, { -4239, 10, -4 }, { 8861, 10, -4 }, { -22339, 10, -4 }, { -22339, 10, -4 }, { -9609, 10, -4 }, { -1139, 10, -4 }, { 113, 10, -3 }, { 24723, 10, -4 }, { -15439, 10, -4 }, { 31298, 10, -4 }, { 4612, 10, -4 }, { 15452, 10, -4 }, { 113, 10, -3 }, { -1139, 10, -4 }, { -9609, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 9, 9, 11, 11, 12, 13, 14, 15, 17, 21, 22, 24, 25, 27 }, aid2 { 7, 14, 23, 22, 27, 12, 13, 15, 17, 21, 18, 18, 23, 24, 25, 28, 28 } } } } } }, 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 { 672, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C07BB0000410000000000000000000000001600000003C40 0000000000000001F000001E02580000013C0AC19E243FF092C81000BA0737777400B284293707 241DD8A1B866F888E0FAC1DFF1D4A588688E02C8CBEF1C88408E08000200000200001000040000 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 "5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(meth ylcarbamoyl)phenyl]pyrazole-3-carboxamide" }, { 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 "5-bromo-2-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(me thylcarbamoyl)phenyl]-3-pyrazolecarboxamide" }, { 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 "5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methy l-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide" }, { 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 "5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(me thylcarbamoyl)phenyl]pyrazole-3-carboxamide" }, { 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 "5-bromanyl-2-(3-chloranylpyridin-2-yl)-N-[4-cyano-2-methyl -6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide" }, { 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 "5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(meth ylcarbamoyl)phenyl]pyrazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16 (10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H, 25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DVBUIBGJRQBEDP-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 "472.00501" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H14BrClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.7" }, { 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(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C #N" }, { 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(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C #N" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.00501" } }, count { heavy-atom 29, 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 } } }