L22
  Mrv0541 02241213512D          

 13 14  0  0  0  0            999 V2000
    0.7116    2.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.9896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -1.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08075

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=CS1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)

> <INCHI_KEY>
FHERIFNAOMUFRM-UHFFFAOYSA-N

> <FORMULA>
C7H7N5S

> <MOLECULAR_WEIGHT>
193.229

> <EXACT_MASS>
193.042215939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008308737820556123

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89334107644916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.8326383686666663

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.714199645653178

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083530102829624

> <JCHEM_PKA_STRONGEST_BASIC>
2.939784502321202

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
51.142999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

$$$$