Mrv1652306031609412D          

 12 13  0  0  0  0            999 V2000
    2.0701    1.3646    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
    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
    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
   -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
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045786

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC1=NC(=N)NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
YEGKYFQLKYGHAR-UHFFFAOYSA-N

> <FORMULA>
C6H7N5S

> <MOLECULAR_WEIGHT>
181.22

> <EXACT_MASS>
181.042216419

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.53494233993119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methylsulfanyl)-3,9-dihydro-2H-purin-2-imine

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.45060476966666696

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.541345893722546

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500323857594866

> <JCHEM_PKA_STRONGEST_BASIC>
3.8047687920543547

> <JCHEM_POLAR_SURFACE_AREA>
76.92

> <JCHEM_REFRACTIVITY>
59.383900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-3,9-dihydropurin-2-imine

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Methylthioguanin

> <CAS>
1198-47-6

$$$$