Mrv1652306031607222D          

 17 18  0  0  0  0            999 V2000
   -2.0105    4.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    3.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    5.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    4.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    4.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    5.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13478

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(CCCCN(C)C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3

> <INCHI_KEY>
JLICHNCFTLFZJN-UHFFFAOYSA-N

> <FORMULA>
C15H23NO

> <MOLECULAR_WEIGHT>
233.355

> <EXACT_MASS>
233.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.891270306565737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-ethyl-1-methylazepan-3-yl)phenol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.0681393325914303

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.227931719512801

> <JCHEM_PKA_STRONGEST_BASIC>
9.157919832639276

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
72.2777

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meptazinol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meptazinol

> <SYNONYMS>
Meptazinol

$$$$