Mrv1909 06242117502D          

 24 26  0  0  0  0            999 V2000
    5.9220    0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -0.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.6196    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
  5 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03383

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O3/c1-20-11-19-13-10-12(5-6-14(13)20)17(24)21(9-7-16(22)23)15-4-2-3-8-18-15/h2-6,8,10-11H,7,9H2,1H3,(H,22,23)

> <INCHI_KEY>
JGHAOUYTBYRFRI-UHFFFAOYSA-N

> <FORMULA>
C17H16N4O3

> <MOLECULAR_WEIGHT>
324.34

> <EXACT_MASS>
324.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9969422556220053

> <JCHEM_AVERAGE_POLARIZABILITY>
33.5304419494052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.7075868221906287

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6461699734470003

> <JCHEM_PKA_STRONGEST_BASIC>
4.434636209896639

> <JCHEM_POLAR_SURFACE_AREA>
88.32000000000001

> <JCHEM_REFRACTIVITY>
87.4552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03383

> <NAME>
Dabigatran M325

> <UNII>
5N73E3P7ZE

$$$$