PY8
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
    4.9485   -0.1974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -1.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -1.0224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.4526    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08441

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=C2NCCCNS(=O)(=O)C3=CC=CC(NC(N=C1)=N2)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

> <INCHI_KEY>
AWSQADBSXFTFKL-UHFFFAOYSA-N

> <FORMULA>
C13H14BrN5O2S

> <MOLECULAR_WEIGHT>
384.252

> <EXACT_MASS>
383.005158054

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001979708229179364

> <JCHEM_AVERAGE_POLARIZABILITY>
33.700138082690614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-13lambda6-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3(19),4,6,14,16-hexaene-13,13-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7225771670000003

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767194730696206

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18324668549414

> <JCHEM_PKA_STRONGEST_BASIC>
3.434623213277067

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.23560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

$$$$