Mrv0541 02231220322D          

 12 13  0  0  0  0            999 V2000
   19.6038   -4.5708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.8023   -2.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3732   -5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2973   -3.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8023   -5.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0877   -4.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2973   -5.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5167   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5167   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8023   -3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0877   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7788   -4.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006039

> <DATABASE_NAME>
bmdb

> <SMILES>
ClC1=NC2=C(N1)C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

> <INCHI_KEY>
OZPCWWUKRLUQSS-UHFFFAOYSA-N

> <FORMULA>
C5H3ClN4O2

> <MOLECULAR_WEIGHT>
186.556

> <EXACT_MASS>
185.994453067

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.172793216674757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-chloro-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7069505366666667

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.769673552877222

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.282122332529406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2376426604383943

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
41.947799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloroxanthine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006039

> <GENERIC_NAME>
8-Chloroxanthine

> <SYNONYMS>
6-hydroxy-7,9-dihydro-8H-purin-8-one; 8-chloro-3, 7-dihydro-1H-Purine-2,6-dione; 8-Chloro-9H-purine-2,6-diol; 8-chloro-Xanthine

$$$$