Mrv1909 01012015262D          

 29 30  0  0  0  0            999 V2000
   -4.6243   -1.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    1.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284    1.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
  5 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  2  0  0  0  0
 11 13  1  0  0  0  0
 24 26  1  0  0  0  0
  6  7  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13729

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)

> <INCHI_KEY>
XASIMHXSUQUHLV-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O5

> <MOLECULAR_WEIGHT>
398.4125

> <EXACT_MASS>
398.159019834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9718101129738015

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91956955155112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(dimethylcarbamoyl)methoxy]-2-oxoethyl}phenyl 4-carbamimidamidobenzoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.510709413666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.543584979653467

> <JCHEM_PKA_STRONGEST_BASIC>
8.53748808272387

> <JCHEM_POLAR_SURFACE_AREA>
134.81

> <JCHEM_REFRACTIVITY>
117.77159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camostat

> <SYNONYMS>
Camostat; Camostatum

> <SALTS>
Camostat mesilate

$$$$