177
  Mrv0541 02231214292D          

 32 34  0  0  1  0            999 V2000
    2.0930    1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1909    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    2.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    2.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  9  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  2  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00177

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27314752925239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.227039819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.2693789780000015

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
435.5188

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399818067465363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366355827724827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11251135131002898

> <JCHEM_POLAR_SURFACE_AREA>
112.07000000000001

> <JCHEM_REFRACTIVITY>
134.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valsartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00177

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valsartan

> <BRANDS>
Diovan

$$$$