71301372 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 24 16 11 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 10 -1 16 1 17 -1 1 1 1 1 2 2 2 2 3 4 5 5 6 6 7 10 11 12 12 13 13 13 14 15 16 17 17 18 20 20 21 21 22 23 24 25 25 25 26 27 27 28 28 29 29 30 30 31 31 32 4 5 6 17 4 8 9 21 10 33 20 34 35 36 19 16 16 15 17 14 19 27 18 22 23 18 19 25 22 23 24 26 24 26 37 38 39 40 41 28 29 30 42 31 43 32 44 32 45 46 6 6 6 6 1 2 2 1 7 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 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 4.6435 5.5501 2 5.076 4.421 3.6443 7.3046 4.8466 4.5644 2.9999 3.02 6.4455 6.0445 5.0445 6.668 3.5099 5.5445 4.7355 6.3535 5.0445 6.0653 6.0445 4.5098 6.5792 3.7361 5.0237 6.6323 6.2256 7.6268 6.8133 8.2146 7.8079 4.5434 3.8166 3.3135 3.3556 7.1991 3.7145 3.1165 3.7577 4.7116 5.609 7.879 6.5612 8.8312 8.1723 0.4738 2.8617 3.9615 1.6757 1.4487 0.4346 -0.2389 3.5724 2.6931 3.9731 2.2412 0.4738 -1.499 -1.499 1.4487 3.1129 0.0399 -0.5479 -0.5479 2.2305 4.0305 2.2305 3.1245 3.1245 -0.5828 4.0305 -2.308 -3.2215 -2.2034 -4.0305 -3.0125 -3.926 1.993 1.5867 0.9589 -0.1142 3.1173 0.0368 -0.6044 -1.2024 4.5663 -3.2863 -1.637 -4.5969 -2.9476 -4.4276 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 17 17 20 20 21 21 22 23 27 27 28 29 30 31 14 19 18 18 19 22 23 24 26 24 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BBC20400000800000000000000000000100000000306000000400122440014000001E040C080000080C81D00032C782104282AB0125725370D204402122003A8819B56C8A0A6632D2D1D394700C64CC51C8D8079040000000800000240010000100000048002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;4-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;3-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-4-id-4-yl)diazenyl]-5-nitro-4-oxidanyl-benzenesulfonic acid;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;chromium;4-hydroxy-3-[(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-id-4-yl)azo]-5-nitro-besylic acid;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12N5O7S.Cr.Na.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25;;;/h2-8,22H,1H3,(H,26,27,28);;;1H2/q-1;;+1; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VNSJGQXAAWDVFC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.986583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14CrN5NaO8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 511.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])O)C3=CC=CC=C3.O.[Na+].[Cr] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])O)C3=CC=CC=C3.O.[Na+].[Cr] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.986583 32 0 0 0 0 0 0 0 4 2