1029
  Mrv0541 02231215112D          

 32 36  0  0  0  0            999 V2000
    2.6582   -2.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -2.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -1.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    3.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    3.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 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>
DB01029

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

> <INCHI_KEY>
InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58732346937174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
428.232459548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.495261916666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
428.5294

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399455602678195

> <JCHEM_PKA_STRONGEST_BASIC>
4.116176027401369

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
136.71609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irbesartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01029

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Irbesartan

> <SYNONYMS>
Irbesartan

> <BRANDS>
Avapro

$$$$