Mrv1909 09201917172D          

 20 22  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   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -0.8065    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
   -0.7665   -0.2651    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    1.1802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0277   -0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9315    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -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
   -0.7677   -1.8571    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
    0.8137    1.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    1.9371    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  1  0  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02804

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2[C@@H](O)[C@@H](O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14+

> <INCHI_KEY>
PRGQOPPDPVELEG-OKILXGFUSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.288

> <EXACT_MASS>
270.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.222303896150667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8127448290000001

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.283379210575326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.83536429988214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613798218130778

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
73.49440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 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>
DBMET02804

> <NAME>
cis-10,11-dihydro-10,11-dihydroxycarbamazepine

> <UNII>
7DQ8R1AQ9J

$$$$