Mrv1718001201810312D          

 33 36  0  0  0  0            999 V2000
   -1.8806   -2.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -1.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    3.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    3.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.5467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
  1 13  2  0  0  0  0
  3 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  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
 28 30  1  0  0  0  0
  4 31  2  0  0  0  0
  5 31  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002632

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N6O.ClH/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);1H

> <INCHI_KEY>
ZUYFSRQJPNUOQU-UHFFFAOYSA-N

> <FORMULA>
C25H29ClN6O

> <MOLECULAR_WEIGHT>
465.0

> <EXACT_MASS>
464.2091373

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61148567648005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.3926129305083155

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.849455602753198

> <JCHEM_PKA_STRONGEST_BASIC>
4.11617683708634

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002632

> <NAME>
Irbesartan hydrochloride

> <DRUG_DRUGBANK_ID>
DB01029

> <DRUG_NAME>
Irbesartan

> <CAS_NUMBER>
329055-23-4

> <UNII>
3OGC31WUMZ

$$$$