Mrv1909 06242117322D          

 30 33  0  0  0  0            999 V2000
    3.1075    0.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -0.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    0.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -0.6171    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
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  1 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03378

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N7O/c1-29-18-10-7-15(22(30)28-19-4-2-3-11-25-19)12-17(18)27-20(29)13-26-16-8-5-14(6-9-16)21(23)24/h2-12,26H,13H2,1H3,(H3,23,24)(H,25,28,30)

> <INCHI_KEY>
PCUHMXXHLDGABI-UHFFFAOYSA-N

> <FORMULA>
C22H21N7O

> <MOLECULAR_WEIGHT>
399.458

> <EXACT_MASS>
399.180758324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.931977642455045

> <JCHEM_AVERAGE_POLARIZABILITY>
43.794866465044336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-1,3-benzodiazole-5-carboxamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9991626701974963

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.15826874847054

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279603214738922

> <JCHEM_PKA_STRONGEST_BASIC>
12.513515555531452

> <JCHEM_POLAR_SURFACE_AREA>
121.71

> <JCHEM_REFRACTIVITY>
129.3612

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03378

> <NAME>
Dabigatran M400

> <UNII>
L3MH0FF4YN

$$$$