Mrv1909 06242117542D          

 26 28  0  0  0  0            999 V2000
    5.9226    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    0.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -0.6197    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
  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 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03385

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O3/c1-22-14-6-5-12(10-13(14)21-16(22)11-19)18(26)23(9-7-17(24)25)15-4-2-3-8-20-15/h2-6,8,10H,7,9,11,19H2,1H3,(H,24,25)

> <INCHI_KEY>
WLVSOHFZTKZNMN-UHFFFAOYSA-N

> <FORMULA>
C18H19N5O3

> <MOLECULAR_WEIGHT>
353.382

> <EXACT_MASS>
353.148789492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12458544170869801

> <JCHEM_AVERAGE_POLARIZABILITY>
36.867264813135954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.5370297527273298

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5129650094179072

> <JCHEM_PKA_STRONGEST_BASIC>
7.844857071337442

> <JCHEM_POLAR_SURFACE_AREA>
114.34

> <JCHEM_REFRACTIVITY>
95.25560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-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>
DBMET03385

> <NAME>
Dabigatran M354

> <UNII>
1G2Z3YKT62

$$$$