1342
  Mrv0541 02231215232D          

 31 34  0  0  0  0            999 V2000
    5.2679    0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9673    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  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
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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>
DB01342

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

> <INCHI_KEY>
YONOBYIBNBCDSJ-UHFFFAOYSA-N

> <FORMULA>
C23H28N8

> <MOLECULAR_WEIGHT>
416.522

> <EXACT_MASS>
416.243692936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9398381527089485

> <JCHEM_AVERAGE_POLARIZABILITY>
46.788768219390825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.797284230672863

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.798956338289303

> <JCHEM_PKA_STRONGEST_BASIC>
3.978641734372277

> <JCHEM_POLAR_SURFACE_AREA>
98.05999999999999

> <JCHEM_REFRACTIVITY>
145.4405

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Forasartan

> <SYNONYMS>
forasartán; Forasartan

$$$$