776
  Mrv1572001231622492D          

 23 25  0  0  0  0            999 V2000
    2.9735    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -1.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    2.1135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
  1 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  4  20  21  22  23
M  SBL   1  1  22
M  SMT   1 SO3H
M  SAP   1  1  21   1  1
M  END
> <DATABASE_ID>
DBMET01411

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2CC(OS(O)(=O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-8,14H,9H2,(H2,16,18)(H,19,20,21)

> <INCHI_KEY>
DQCMJSSQBFEDHL-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O5S

> <MOLECULAR_WEIGHT>
334.35

> <EXACT_MASS>
334.062342733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57597382322485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-carbamoyl-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.7867267439999996

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.959559200884364

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7513627169467316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.765789758867912

> <JCHEM_POLAR_SURFACE_AREA>
109.93

> <JCHEM_REFRACTIVITY>
82.2787

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-carbamoyl-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01411

> <NAME>
10-hydroxycarbazepine sulfate

> <UNII>
VD6A0P3LLM

$$$$