Mrv1572009221516042D          

 22 24  0  0  0  0            999 V2000
   -0.7858   -1.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    2.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    2.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.7996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4114   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09119

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@H]1CC2=CC=CC=C2N(C(N)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1

> <INCHI_KEY>
QIALRBLEEWJACW-INIZCTEOSA-N

> <FORMULA>
C17H16N2O3

> <MOLECULAR_WEIGHT>
296.326

> <EXACT_MASS>
296.116092383

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.191532895148384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.172866386333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.959561404853869

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7568349070994844

> <JCHEM_POLAR_SURFACE_AREA>
72.63000000000001

> <JCHEM_REFRACTIVITY>
81.43840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eslicarbazepine acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09119

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eslicarbazepine acetate

> <SYNONYMS>
(10S)-10-acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide; (10S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate; ESL; Eslicarbazepine acetate

> <PRODUCTS>
Aptiom; Eslicarbazepine acetate; Zebinix

> <INTERNATIONAL_BRANDS>
Eksaliyef; Erelib; Eslicar; Eslify; Eslistar; Eslizen; Exalief ; Normictal; Stedesa; Zefretol

$$$$