Mrv1718006241812422D          

 28 29  0  0  0  0            999 V2000
    2.8606    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8481    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    1.6343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0493   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  2  0  0  0  0
  4 15  1  1  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
  6 23  1  6  0  0  0
 24 12  2  0  0  0  0
 25 12  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
  7 14  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14127

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1

> <INCHI_KEY>
DOBNVUFHFMVMDB-BEFAXECRSA-N

> <FORMULA>
C22H25NO5

> <MOLECULAR_WEIGHT>
383.444

> <EXACT_MASS>
383.173272909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60527754198189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-5-{[1,1'-biphenyl]-4-yl}-4-(3-carboxypropanamido)-2-methylpentanoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
3.2850207670000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.737715103706745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.975430629766936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55184978084861

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
104.54340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sacubitrilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sacubitrilat

> <SYNONYMS>
Sacubitrilat

$$$$