Mrv1909 11252105422D          

 40 44  0  0  0  0            999 V2000
    4.5526    2.4496    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.5171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1601    0.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 19 20  2  0  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  8 11  2  0  0  0  0
 20 23  1  0  0  0  0
 23  5  1  0  0  0  0
  6 24  1  0  0  0  0
  9 12  2  0  0  0  0
 24 25  1  0  0  0  0
  3  4  2  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  2  0  0  0  0
 13 14  2  0  0  0  0
 28 29  1  0  0  0  0
  7 28  1  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  5 27  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 15 16  2  0  0  0  0
 29 33  1  0  0  0  0
 31  3  1  0  0  0  0
 16  9  1  0  0  0  0
  2 34  1  0  0  0  0
  4 36  1  0  0  0  0
 12 17  1  0  0  0  0
 35 36  2  0  0  0  0
  2 35  1  0  0  0  0
 36 37  1  0  0  0  0
 17 18  2  0  0  0  0
 37 38  2  0  0  0  0
  8  9  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
DBSALT003204

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCC1=NC2=C(C=C(C=C2C)C2=NC3=C(C=CC=C3)N2C)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N4O2.Na/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);/q;+1/p-1

> <INCHI_KEY>
RSGAIWOEJXRYRV-UHFFFAOYSA-M

> <FORMULA>
C33H29N4NaO2

> <MOLECULAR_WEIGHT>
536.611

> <EXACT_MASS>
536.21882047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.999733296122724

> <JCHEM_AVERAGE_POLARIZABILITY>
58.537559401479854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4'-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carboxylate

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
6.1295003242669175

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622700015867898

> <JCHEM_PKA_STRONGEST_BASIC>
5.856100453905598

> <JCHEM_POLAR_SURFACE_AREA>
75.77000000000001

> <JCHEM_REFRACTIVITY>
175.32589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telmisartan sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003204

> <NAME>
Telmisartan sodium

> <DRUG_DRUGBANK_ID>
DB00966

> <DRUG_NAME>
Telmisartan

> <CAS_NUMBER>
515815-47-1

> <UNII>
K15TQY55Q7

$$$$