Mrv1909 06242118042D          

 36 39  0  0  0  0            999 V2000
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   -0.6917    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -0.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    0.1308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -1.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -1.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6415   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8790   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0540   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290   -1.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290   -0.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    0.2883    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
 36  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03388

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)CCN(C(=O)C1=CC2=C(C=C1)N(C)C(CNC1=CC=C(C=C1)C(N)=N)=N2)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N7O3/c1-32-21-11-8-18(26(35)33(14-12-24(34)36-2)22-5-3-4-13-29-22)15-20(21)31-23(32)16-30-19-9-6-17(7-10-19)25(27)28/h3-11,13,15,30H,12,14,16H2,1-2H3,(H3,27,28)

> <INCHI_KEY>
YNXUXWCCKIZGCU-UHFFFAOYSA-N

> <FORMULA>
C26H27N7O3

> <MOLECULAR_WEIGHT>
485.548

> <EXACT_MASS>
485.217537757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0004273700128172

> <JCHEM_AVERAGE_POLARIZABILITY>
53.96235204469623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.8676923136666663

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.15826874847008

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156597962115

> <JCHEM_POLAR_SURFACE_AREA>
139.22000000000003

> <JCHEM_REFRACTIVITY>
148.03019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-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>
DBMET03388

> <NAME>
Dabigatran M486-2

> <UNII>
KE5D5QJ3SP

$$$$