Mrv1572004221604472D          

 18 18  0  0  0  0            999 V2000
   -1.3676    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    0.0000    0.0000 Cl  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>
CHEM018349

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO.ClH/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;1H

> <INCHI_KEY>
MPJUSISYVXABBH-UHFFFAOYSA-N

> <FORMULA>
C15H24ClNO

> <MOLECULAR_WEIGHT>
269.81

> <EXACT_MASS>
269.1546421

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Meptazinol hydrochloride

> <CAS>
59263-76-2

$$$$