Mrv0541 08281314202D          

 33 37  0  0  0  0            999 V2000
    2.6582   -2.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -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
    2.8370    2.2236    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
    4.7776   -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
    7.1335   -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    1.5169    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
    5.9774    0.6770    0.0000 O   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
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00302

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12,17,32H,4-5,8,13-16H2,1H3,(H,27,28,29,30)

> <INCHI_KEY>
YASLDPAAWWZGIP-UHFFFAOYSA-N

> <FORMULA>
C25H28N6O2

> <MOLECULAR_WEIGHT>
444.5288

> <EXACT_MASS>
444.22737417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9329535180294548

> <JCHEM_AVERAGE_POLARIZABILITY>
48.46517643313129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxybutyl)-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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.9862775387989795

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.648273011578203

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.849446668122828

> <JCHEM_PKA_STRONGEST_BASIC>
4.007116828644765

> <JCHEM_POLAR_SURFACE_AREA>
107.36000000000001

> <JCHEM_REFRACTIVITY>
138.46260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00302

> <NAME>
Irbesartan derivative M4

> <UNII>
39R6PS8NF0

$$$$