Ketcher 12092116582D 1   1.00000     0.00000     0

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    3.6274   -1.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3082   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  4  2  1  0     0  0
  3  5  1  0     0  0
  3  6  2  0     0  0
  4  7  1  0     0  0
  4  8  1  6     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  9 13  1  0     0  0
  9 14  2  0     0  0
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 14 19  1  0     0  0
 17 20  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 22  2  0     0  0
M  CHG  1  12   1
M  END
> <ID>
CHEBI:188146

> <NAME>
(S)-carazolol(1+)

> <STAR>
2

> <SYNONYM>
(S)-carazolol

> <FORMULA>
C18H23N2O2

> <MASS>
299.393

> <MONOISOTOPIC_MASS>
299.17540

> <CHARGE>
1

> <SMILES>
O(C[C@H](C[NH2+]C(C)C)O)C=1C=2C=3C(NC2C=CC1)=CC=CC3

> <INCHI>
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/p+1/t13-/m0/s1

> <INCHIKEY>
BQXQGZPYHWWCEB-ZDUSSCGKSA-O

> <PDBECHEM_ACCESSION>
CAU

> <PUBMED_CITATION>
17952055

$$$$