Mrv1572004251603062D          

 17 18  0  0  0  0            999 V2000
    0.6804    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    4.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.6765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    4.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    4.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    4.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021409

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1NC(C)(C)COC1(O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3

> <INCHI_KEY>
RCOBKSKAZMVBHT-UHFFFAOYSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.66896686081862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.900948616333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754682786847528

> <JCHEM_PKA_STRONGEST_BASIC>
7.605965664111373

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
67.79860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxy Bupropion

$$$$