Mrv0541 02241212382D          

 46 49  0  0  0  0            999 V2000
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  -10.7570   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB06695

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

> <INCHI_KEY>
InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1146649339797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
627.316917457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H41N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.593332732

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
627.7332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.89048494137254

> <JCHEM_PKA_STRONGEST_BASIC>
3.86977496210892

> <JCHEM_POLAR_SURFACE_AREA>
154.03

> <JCHEM_REFRACTIVITY>
176.429

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06695

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dabigatran etexilate

> <SYNONYMS>
Ethyl 3-[[[4-[[[(hexyloxyl)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino] propanoate

> <BRANDS>
Pradax; Pradaxa; Rendix

> <SALTS>
Dabigatran etexilate mesilate 

$$$$