Mrv1909 01312021592D          

 21 21  0  0  0  0            999 V2000
   -0.4603   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -0.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -1.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    2.1434    0.0000 H   0  0  0  0  0  0  0  0  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
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002928

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]O[H].CN1CC(=O)N=C1NC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11ClN4O2.H2O/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);1H2

> <INCHI_KEY>
UNFQKKSADLVQJE-UHFFFAOYSA-N

> <FORMULA>
C11H13ClN4O3

> <MOLECULAR_WEIGHT>
284.7

> <EXACT_MASS>
284.067618

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00025321486714598596

> <JCHEM_AVERAGE_POLARIZABILITY>
25.497037448002786

> <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 hydrate

> <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>
DBSALT002928

> <NAME>
Fenobam monohydrate

> <DRUG_DRUGBANK_ID>
DB12931

> <DRUG_NAME>
Fenobam

> <CAS_NUMBER>
63540-28-3

> <UNII>
07O6708M02

$$$$