Mrv1652306031609402D          

 11 12  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   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  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045775

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(N=CN2)C(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
RJOXFJDOUQJOMQ-UHFFFAOYSA-N

> <FORMULA>
C5H4N4OS

> <MOLECULAR_WEIGHT>
168.17

> <EXACT_MASS>
168.010581939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.083297135104482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-sulfanyl-9H-purin-2-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7663411039999999

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.776467977827117

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.17035734268602

> <JCHEM_PKA_STRONGEST_BASIC>
0.6708569392356991

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
41.8356

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-sulfanyl-9H-purin-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Thioxanthin

> <CAS>
2002-59-7

$$$$