Mrv1909 01302015122D          

 23 23  0  0  0  0            999 V2000
   -2.8500   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -1.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    0.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12831

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)

> <INCHI_KEY>
YKGYIDJEEQRWQH-UHFFFAOYSA-N

> <FORMULA>
C16H23N3O4

> <MOLECULAR_WEIGHT>
321.377

> <EXACT_MASS>
321.168856233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.015032473071455

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67066491488018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(6-carbamimidamidohexanoyl)oxy]benzoate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.0977023869999996

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.130090980654158

> <JCHEM_POLAR_SURFACE_AREA>
114.5

> <JCHEM_REFRACTIVITY>
96.69500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12831

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gabexate

> <SYNONYMS>
Gabexate; Gabexato; Gabexatum

> <SALTS>
Gabexate mesylate

$$$$