Mrv1909 06242117522D          

 26 28  0  0  0  0            999 V2000
    5.9401    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    0.6089    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
    0.9935   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.1946    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
   -0.7531   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -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>
DBMET03384

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O4/c1-21-14-6-5-12(10-13(14)20-16(21)11-23)18(26)22(9-7-17(24)25)15-4-2-3-8-19-15/h2-6,8,10,23H,7,9,11H2,1H3,(H,24,25)

> <INCHI_KEY>
XSHQQGMNBDLVGC-UHFFFAOYSA-N

> <FORMULA>
C18H18N4O4

> <MOLECULAR_WEIGHT>
354.366

> <EXACT_MASS>
354.132805076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999397444502535

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02027757288463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.20695226637588193

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.926470320625866

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9378164853965703

> <JCHEM_PKA_STRONGEST_BASIC>
3.1944488126699926

> <JCHEM_POLAR_SURFACE_AREA>
108.55000000000001

> <JCHEM_REFRACTIVITY>
93.59810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-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>
DBMET03384

> <NAME>
Dabigatran M355

> <UNII>
5QH4NS7UHD

$$$$