2723601
  Mrv0541 02231214372D          

 11 12  0  0  0  0            999 V2000
    3.5220    1.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00352

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=S)C2=C(N1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
WYWHKKSPHMUBEB-UHFFFAOYSA-N

> <FORMULA>
C5H5N5S

> <MOLECULAR_WEIGHT>
167.192

> <EXACT_MASS>
167.026565875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032209645942215728

> <JCHEM_AVERAGE_POLARIZABILITY>
15.64558088462347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6,7-dihydro-3H-purine-6-thione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.34946934999999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.17176928976736

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.813251025755159

> <JCHEM_PKA_STRONGEST_BASIC>
4.540379753663812

> <JCHEM_POLAR_SURFACE_AREA>
79.09

> <JCHEM_REFRACTIVITY>
46.891999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00352

> <SECONDARY_ACCESSION_NUMBERS>
APRD00290

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tioguanine

> <SYNONYMS>
2-Amino 6MP; 2-Amino-1,7-dihydro-6H-purine-6-thione; 2-amino-1,9-dihydropurine-6-thione; 2-Amino-6-mercaptopurine; 2-Amino-6-merkaptopurin; 2-Amino-6-purinethiol; 2-Aminopurin-6-thiol; 2-Aminopurine-6-thiol; 2-Aminopurine-6(1H)-thione; 6-Mercapto-2-aminopurine; 6-Mercaptoguanine; 6-TG; 6-Thioguanine; TG; ThG; Thioguanine; Thioguanine anhydrous; Thioguanine, anhydrous; Tioguanin; Tioguanina; Tioguanine; Tioguaninum

> <PRODUCTS>
Lanvis; Tabloid

> <INTERNATIONAL_BRANDS>
Tioguanina; Tioguanine

$$$$