Mrv0541 02231218172D          

 18 19  0  0  0  0            999 V2000
    2.3645    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06594

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=CC=C2CCNC(C)=O)C=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>
InChIKey=YJYPHIXNFHFHND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.17506315193257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
243.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17NO2

> <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_MASS>
243.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.96453318039661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409155616357626

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agomelatine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06594

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Agomelatine

> <BRANDS>
Melitor; Valdoxan

$$$$