Mrv1909 09201917442D          

 23 25  0  0  0  0            999 V2000
   -2.3175    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -1.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    2.6120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    3.0277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1  2  2  0  0  0  0
  8 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  2  0  0  0  0
 16 18  2  0  0  0  0
  7  9  2  0  0  0  0
  9 19  1  0  0  0  0
 21 20  2  0  0  0  0
 20 23  2  0  0  0  0
 22 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
DBMET02807

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=C(OS([O-])(=O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O5S/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/h1-9H,(H2,16,18)(H,19,20,21)/p-1

> <INCHI_KEY>
XZWZPMSCRUKWML-UHFFFAOYSA-M

> <FORMULA>
C15H11N2O5S

> <MOLECULAR_WEIGHT>
331.32

> <EXACT_MASS>
331.039416216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64178426236585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl sulfate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.537170141

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.957663559196572

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8993000430015143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9848276181868014

> <JCHEM_POLAR_SURFACE_AREA>
112.75999999999999

> <JCHEM_REFRACTIVITY>
82.65039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02807

> <NAME>
Oxcarbazepine sulfate metabolite

$$$$