Mrv1909 12072118212D          

 18 19  0  0  0  0            999 V2000
    1.2225   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  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
  4 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  5  4  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06594

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(CCNC(C)=O)C=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

> <INCHI_KEY>
YJYPHIXNFHFHND-UHFFFAOYSA-N

> <FORMULA>
C15H17NO2

> <MOLECULAR_WEIGHT>
243.301

> <EXACT_MASS>
243.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.615184675800555e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.239995917417193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.038327551

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.9645331803965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5685914990356027

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06594

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Agomelatine

> <SYNONYMS>
Agomelatina; Agomelatine

> <PRODUCTS>
Thymanax; Valdoxan

> <INTERNATIONAL_BRANDS>
Melitor; Valdoxan

$$$$