Mrv1718010271711042D          

 35 37  0  0  0  0            999 V2000
   -4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    7.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    5.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 22 29  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
 34 16  1  0  0  0  0
 22 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(C)(O)CCC(=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/C24H29N5O4/c1-15(2)22(24(32)33)29(21(31)13-8-16(3)30)14-17-9-11-18(12-10-17)19-6-4-5-7-20(19)23-25-27-28-26-23/h4-7,9-12,15-16,22,30H,8,13-14H2,1-3H3,(H,32,33)(H,25,26,27,28)/t16?,22-/m0/s1

> <INCHI_KEY>
ICSQZMPILLPFKC-XLDIYJRPSA-N

> <FORMULA>
C24H29N5O4

> <MOLECULAR_WEIGHT>
451.5182

> <EXACT_MASS>
451.221954441

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53358599128701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.853056139666667

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.86009080143549

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.234694197208333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.65667407772484

> <JCHEM_POLAR_SURFACE_AREA>
132.29999999999998

> <JCHEM_REFRACTIVITY>
136.51980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-hydroxy-N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00011

> <NAME>
Valeryl-4-hydroxyvalsartan

> <CAS_NUMBER>
188259-69-0

> <UNII>
N891C54AXX

$$$$