Mrv1718012141812292D          

 46 49  0  0  0  0            999 V2000
    5.9145    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    0.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -1.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3959   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -1.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -1.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  4 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
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=NC=CC=C3)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>
KSGXQBZTULBEEQ-UHFFFAOYSA-N

> <FORMULA>
C34H41N7O5

> <MOLECULAR_WEIGHT>
627.7332

> <EXACT_MASS>
627.316917457

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64548629238442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-(1-{2-[({4-[(1E)-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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.164326384432194

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.890484941372545

> <JCHEM_PKA_STRONGEST_BASIC>
4.477242305558723

> <JCHEM_POLAR_SURFACE_AREA>
154.03000000000003

> <JCHEM_REFRACTIVITY>
176.42899999999995

> <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-[(1E)-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>
Dabigatran etexilate

> <PRODUCTS>
Apo-dabigatran; Dabigatran Etexilate; Dabigatran Etexilate Accord; Pradaxa; Teva-dabigatran

> <INTERNATIONAL_BRANDS>
Pradax; Rendix

> <SALTS>
Dabigatran etexilate mesilate

$$$$