Mrv1572004191602452D          

 11 12  0  0  0  0            999 V2000
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009661

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=NC(Cl)=C2N=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

> <INCHI_KEY>
RMFWVOLULURGJI-UHFFFAOYSA-N

> <FORMULA>
C5H2Cl2N4

> <MOLECULAR_WEIGHT>
189.0

> <EXACT_MASS>
187.9656515

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
15.51376839125314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-3H-purine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4416918756666666

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.808747653605498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8468685400957687

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
42.477399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-3H-purine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthylium, 3-[(2,6-dimethylphenyl)amino]-6-[(2,6-dimethylsulfophenyl)amino]-9-(2-sulfophenyl)-, inner salt, sodium salt (1:1)

> <CAS>
12220-28-9

> <SYNONYMS>
1,3-Propanediamine, N-9-octadecenyl-, (Z)-, diacetate; 9-Octadecenoic acid (9Z)-, sulfonated; 9-Phosphabicyclo[3.3.1]nonane,9,9'-(1,2-ethanediyl)bis- (9C1); 9H-Thioxanthenium, 10-[1,1'-biphenyl]-4-yl-2-(1-methylethyl)-9-oxo-, hexafluorophosphate(1-) (1:1); Benzene, C1-9-alkyl derivs.; Glycine, N-methyl-N-[(9Z)-1-oxo-9-octadecen-1-y l]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1); Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[(4,4-dimethyl-2,5-d ioxo-1,3-imidazolidinediyl)di-2,1-e thanediyl]bis[.omega.-hydroxy-, mono[(9Z)-9-octadecenoate] (ester); Poly(oxy-1,2-ethanediyl), .alpha.-(9Z)-9-octadecenyl-.omega.-hydroxy-, phosphate; sodium;7-[(ethoxycarbonylamino)methyl]-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-sulfonatosulfanylnonane

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