Mrv1718012141812322D          

 35 38  0  0  0  0            999 V2000
    5.9339    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339    0.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -0.6190    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14726

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

> <INCHI_KEY>
YBSJFWOBGCMAKL-UHFFFAOYSA-N

> <FORMULA>
C25H25N7O3

> <MOLECULAR_WEIGHT>
471.521

> <EXACT_MASS>
471.201887693

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.957700203794005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
0.076821859020851

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.15826874847008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1829166666607263

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156598616729

> <JCHEM_POLAR_SURFACE_AREA>
150.22000000000003

> <JCHEM_REFRACTIVITY>
143.26109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dabigatran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14726

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dabigatran

> <SYNONYMS>
Dabigatran

> <INTERNATIONAL_BRANDS>
Pradaxa

$$$$