Mrv0541 07041312002D          

 12 13  0  0  0  0            999 V2000
    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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   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
    1.3556   -1.5229    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
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022624

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(N1)NC(=N)N=C2S

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5OS/c6-4-8-2-1(3(12)10-4)7-5(11)9-2/h(H5,6,7,8,9,10,11,12)

> <INCHI_KEY>
TWLCFFLQLXBKAP-UHFFFAOYSA-N

> <FORMULA>
C5H5N5OS

> <MOLECULAR_WEIGHT>
183.191

> <EXACT_MASS>
183.021480497

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.734781085407555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-6-sulfanyl-3,9-dihydro-2H-purin-8-ol

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.44428024299999996

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.02047843969606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.40994824269783

> <JCHEM_PKA_STRONGEST_BASIC>
6.559456842097367

> <JCHEM_POLAR_SURFACE_AREA>
97.15

> <JCHEM_REFRACTIVITY>
56.1871

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-6-sulfanyl-3,9-dihydropurin-8-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Hydroxythioguanine

> <CAS>
88550-56-5

$$$$