993
  Mrv0541 02231215092D          

 19 21  0  0  0  0            999 V2000
    3.6703   -0.0585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2672    1.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.7266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <DATABASE_ID>
T3D4677

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <INCHI_KEY>
LMEKQMALGUDUQG-UHFFFAOYSA-N

> <FORMULA>
C9H7N7O2S

> <MOLECULAR_WEIGHT>
277.263

> <EXACT_MASS>
277.038193193

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.258830779402988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1731439576666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.645114889803738

> <JCHEM_PKA_STRONGEST_BASIC>
4.003157356049786

> <JCHEM_POLAR_SURFACE_AREA>
118.10000000000001

> <JCHEM_REFRACTIVITY>
70.94619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azathioprine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4677

> <NAME>
Azathioprine

> <CAS>
446-86-6

> <SYNONYMS>
6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine; 6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine; Azamun; Azanin; Azasan; Azathioprin; Azatioprin; Azothioprine; Imuran; Imurek; Imurel

> <TYPES>
Organic Compound; Ether; Drug; Antimetabolite; Antimetabolite, Antineoplastic; Antirheumatic Agent; Immunosuppressive Agent; Metabolite; Synthetic Compound

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