Mrv1909 01312021592D          

 18 19  0  0  0  0            999 V2000
   -0.4603    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12931

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC(=O)N=C1NC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)

> <INCHI_KEY>
DWPQODZAOSWNHB-UHFFFAOYSA-N

> <FORMULA>
C11H11ClN4O2

> <MOLECULAR_WEIGHT>
266.69

> <EXACT_MASS>
266.0570533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00025321486714598596

> <JCHEM_AVERAGE_POLARIZABILITY>
25.76950347161076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)urea

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.9837657483333336

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.02435660595643

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16414947251789

> <JCHEM_PKA_STRONGEST_BASIC>
1.27715674062931

> <JCHEM_POLAR_SURFACE_AREA>
73.80000000000001

> <JCHEM_REFRACTIVITY>
67.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fiacitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12931

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenobam

> <SYNONYMS>
Fenobam; Fenobam anhydrous; Fenobamum

> <SALTS>
Fenobam hydrochloride; Fenobam monohydrate

$$$$