966
  Mrv0541 02231215082D          

 39 44  0  0  0  0            999 V2000
   10.5580    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    1.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2381    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9547    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00966

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N4O2/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)

> <INCHI_KEY>
RMMXLENWKUUMAY-UHFFFAOYSA-N

> <FORMULA>
C33H30N4O2

> <MOLECULAR_WEIGHT>
514.6169

> <EXACT_MASS>
514.236876224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9342262223490707

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61416121349996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-carboxylic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.1295003242669175

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6227000158679

> <JCHEM_PKA_STRONGEST_BASIC>
5.856100453905598

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
164.48879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00966

> <SECONDARY_ACCESSION_NUMBERS>
APRD01247

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Telmisartan

> <SYNONYMS>
4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid; 4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid; 4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid; 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid; Telmisartan

> <PRODUCTS>
Ach-telmisartan; Ach-telmisartan Hctz; Act Telmisartan; Act Telmisartan/hct; Actelsar HCT; Ag Telmisartan-hct; Ag-telmisartan; Alembic-telmisartan; Alembic-telmisartan/hctz; Apo-telmisartan; Apo-telmisartan-amlodipine; Apo-telmisartan/hctz; Auro-telmisartan; Auro-telmisartan Hctz; Bio-telmisartan; Jamp Telmisartan; Jamp Telmisartan-hct; Kinzalkomb; Kinzalmono; Mar-telmisartan; Micardis; Micardis 40mg Tab; Micardis 80mg Tab; Micardis HCT; Micardis Plus; Micardisplus; Mint-telmisartan; Mylan-telmisartan; Mylan-telmisartan Hctz; Nra-telmisartan; Nra-telmisartan Hctz; Ntp-telmisartan; Ntp-telmisartan Hctz; PMS-telmisartan; PMS-telmisartan-hctz; Pendo-telmisartan; Pendo-telmisartan-hctz; Pharma-telmisartan; Pritor; Pritorplus; Ran-telmisartan; Sandoz Telmisartan; Sandoz Telmisartan HCT; Septa-telmisartan; TELMISARTAN and HYDROCHLOROTHIAZIDE; Taro-telmisartan Hctz; Telmisartan; Telmisartan Actavis; Telmisartan Hctz; Telmisartan Teva; Telmisartan Teva Pharma; Telmisartan and Amlodipine; Telmisartan and Hydrochlorothiazide; Telmisartan and Hydrochlorthiazide; Telmisartan-hctz; Telmisartan/hctz; Teva-telmisartan; Teva-telmisartan Hctz; Tolucombi; Tolura; Truemed Group LLC; Twynsta; Van-telmisartan; Van-telmisartan-hctz

> <SALTS>
Telmisartan sodium

$$$$