131839560
  CDK     1203211124

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6490   -0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3 14  2  0  0  0  0 
  4  8  1  0  0  0  0 
  4 16  1  0  0  0  0 
  4 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 11 15  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 19  1  0  0  0  0 
 13 20  2  0  0  0  0 
 14 21  1  0  0  0  0 
 15 23  2  0  0  0  0 
 18 24  1  0  0  0  0 
 19 22  2  0  0  0  0 
 20 22  1  0  0  0  0 
 21 26  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 25  2  0  0  0  0 
M  END
> <ID>
CHEBI:187586

> <NAME>
4-(dimethylamino)-1-(2-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate

> <STAR>
2

> <IUPAC_NAME>
[4-(dimethylamino)-1-(2-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl] propanoate

> <FORMULA>
C22H29NO3

> <MASS>
355.478

> <MONOISOTOPIC_MASS>
355.21474

> <CHARGE>
0

> <SMILES>
O(C(C(CN(C)C)C)(CC=1C(O)=CC=CC1)C2=CC=CC=C2)C(=O)CC

> <INCHI>
InChI=1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3

> <INCHIKEY>
BITQQTVXMZTDLM-UHFFFAOYSA-N

$$$$