Mrv1909 06242117492D          

 27 29  0  0  0  0            999 V2000
    5.9399    0.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.9024    0.0000 O   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
  5 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
 19 27  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03382

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O5/c1-21-13-6-5-11(10-12(13)20-16(21)18(26)27)17(25)22(9-7-15(23)24)14-4-2-3-8-19-14/h2-6,8,10H,7,9H2,1H3,(H,23,24)(H,26,27)

> <INCHI_KEY>
UAHPICIFAZXXBO-UHFFFAOYSA-N

> <FORMULA>
C18H16N4O5

> <MOLECULAR_WEIGHT>
368.349

> <EXACT_MASS>
368.112069631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9975039317349674

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10657434757668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-carboxyethyl)(pyridin-2-yl)carbamoyl]-1-methyl-1H-1,3-benzodiazole-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.0013886851437366

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.82193579106291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.041897884548466

> <JCHEM_PKA_STRONGEST_BASIC>
2.343127472661417

> <JCHEM_POLAR_SURFACE_AREA>
125.62

> <JCHEM_REFRACTIVITY>
94.18860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 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>
DBMET03382

> <NAME>
Dabigatran M369

> <UNII>
7Y2ZU9WRD9

$$$$