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- Substance Detail CAS Registry Number 163759-94-2 Key Physical Properties Value Condition Molecular Weight 922.01 - pKa (Predicted) 8.59±0.40 Most Acidic Temp: 25 °C Other Names and Identifiers Canonical SMILES N#CCCOP(OC1C(OC(N2C=C(C(= NC2 = O) NC (= O) C = 3C = CC = CC3) C) C1OCCOC) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C 6) N (C (C) C) C (C) C SMILILES ISOMICIER C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@H](O1)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC = C (OC) C = C4) (C5 = CC = C (OC) C ...