136
  Mrv0541 02241213022D          

 22 23  0  0  0  0            999 V2000
    0.1196    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    2.3745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    3.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    3.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -0.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -2.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.9880    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06857

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(I)=C(O)C(=C1)C(=O)NC1=CC(Cl)=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)

> <INCHI_KEY>
QKGFTDAISIBIBV-UHFFFAOYSA-N

> <FORMULA>
C15H13ClIN3O2

> <MOLECULAR_WEIGHT>
429.64

> <EXACT_MASS>
428.974097802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6163606789418153

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83277454695727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.4872543793986037

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.687638497215929

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.206889595568917

> <JCHEM_PKA_STRONGEST_BASIC>
10.274032870344854

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
108.45339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE

$$$$