Mrv1909 06042013382D          

 30 31  0  0  0  0            999 V2000
   -3.2250    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    1.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5064    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    0.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7891   -0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 23 28  2  0  0  0  0
 22 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09292

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
PYNXFZCZUAOOQC-UTKZUKDTSA-N

> <FORMULA>
C24H29NO5

> <MOLECULAR_WEIGHT>
411.498

> <EXACT_MASS>
411.204573038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027231207847571277

> <JCHEM_AVERAGE_POLARIZABILITY>
44.482937257180666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,4R)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.787722777666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.763375845183944

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17512475630217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5518480702566233

> <JCHEM_POLAR_SURFACE_AREA>
92.69999999999999

> <JCHEM_REFRACTIVITY>
114.06110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sacubitril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09292

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sacubitril

> <SYNONYMS>
Sacubitril; Sacubitrilo

> <PRODUCTS>
Entresto; Neparvis

$$$$