Mrv0541 09041316232D          

 22 23  0  0  0  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    3.7381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    4.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01217

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)

> <INCHI_KEY>
SBVMQBDFNZJWGL-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O7S

> <MOLECULAR_WEIGHT>
328.298

> <EXACT_MASS>
328.036521438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4222602437375962

> <JCHEM_AVERAGE_POLARIZABILITY>
29.197510327230194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.6274514600000002

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.136712890664379

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9642068159385742

> <JCHEM_POLAR_SURFACE_AREA>
138.86999999999998

> <JCHEM_REFRACTIVITY>
71.719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01217

> <NAME>
Phenobarbital O-sulfate

$$$$