1349
  Mrv0541 02231215242D          

 31 35  0  0  0  0            999 V2000
    4.5080    1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01349

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

> <INCHI_KEY>
ADXGNEYLLLSOAR-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9333587734992259

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33635263675731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.177880046

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.849417267409859

> <JCHEM_PKA_STRONGEST_BASIC>
2.7896851834293765

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
130.6065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tasosartan

> <SYNONYMS>
Tasosartan

$$$$