CIU
  Mrv0541 02231215542D          

 17 18  0  0  0  0            999 V2000
   -0.8917    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -0.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -0.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -3.8798    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02029

> <DATABASE_NAME>
drugbank

> <SMILES>
IC1=CC=C(NC(=O)NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

> <INCHI_KEY>
AQTBUVAFYDVTFD-UHFFFAOYSA-N

> <FORMULA>
C13H17IN2O

> <MOLECULAR_WEIGHT>
344.1914

> <EXACT_MASS>
344.038556596

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.09440194464687e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
30.611427963225243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-(4-iodophenyl)urea

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.829301725333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50892084873115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.446000586425966

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
78.87110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02029

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-(4-Iodophenyl)Urea

$$$$