Mrv0541 08221313372D          

 20 21  0  0  0  0            999 V2000
    1.4703    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    2.0092    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1694    2.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    0.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -1.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.3852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -2.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -2.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.3082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
M  CHG  2  11  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000012

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN1C=NC(=C1SC1=NC=NC2=C1N=C[N-]2)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N7O2S.Na/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;/q-1;+1

> <INCHI_KEY>
WISNYKIQFMKSDQ-UHFFFAOYSA-N

> <FORMULA>
C9H6N7NaO2S

> <MOLECULAR_WEIGHT>
299.244

> <EXACT_MASS>
299.020137836

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014039292785402268

> <JCHEM_AVERAGE_POLARIZABILITY>
23.872969972589416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-9H-purin-9-ide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.2156014583333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.841389513760355

> <JCHEM_PKA_STRONGEST_BASIC>
2.5430287338851514

> <JCHEM_POLAR_SURFACE_AREA>
115.19999999999999

> <JCHEM_REFRACTIVITY>
69.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000012

> <NAME>
Azathioprine sodium

> <DRUG_DRUGBANK_ID>
DB00993

> <DRUG_NAME>
Azathioprine

> <CAS_NUMBER>
55774-33-9

> <UNII>
AM94R510MS

$$$$