Mrv1652306031607232D          

 20 21  0  0  1  0            999 V2000
    5.7394    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    2.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8663    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    2.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1485    3.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    2.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  6  0  0  0
 16 14  1  0  0  0  0
 16 15  1  1  0  0  0
 17  2  1  0  0  0  0
 14 17  1  6  0  0  0
 18 15  2  0  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 14 20  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043878

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(NC)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1

> <INCHI_KEY>
PDJZPNKVLDWEKI-GOEBONIOSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.349

> <EXACT_MASS>
259.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.936119975344873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.971550121999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.87359468529646

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
76.8698

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nortilidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nortilidine

> <CAS>
38677-94-0

$$$$