sacubitril
  CDK     0223171731
null
 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.8045    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5176   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6610   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -2.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189   -2.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 14 13  1  6  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 17 30  1  1  0  0  0 
M  END
> <ID>
CHEBI:134714

> <NAME>
sacubitril

> <STAR>
2

> <SYNONYM>
sucabitril; AHU377

> <FORMULA>
C24H29NO5

> <MASS>
411.492

> <MONOISOTOPIC_MASS>
411.20457

> <CHARGE>
0

> <SMILES>
C1=CC=CC(=C1)C=2C=CC(=CC2)C[C@H](C[C@H](C(OCC)=O)C)NC(CCC(O)=O)=O

> <INCHI>
InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1

> <INCHIKEY>
PYNXFZCZUAOOQC-UTKZUKDTSA-N

> <CAS_REGISTRY_NUMBER>
149709-62-6

$$$$