Mrv1652306031607242D          

 21 22  0  0  1  0            999 V2000
    5.4913    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    2.4750    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
    4.9610    1.1267    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  2  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  2  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
    4.6893    1.9877    0.0000 O   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
    3.8663    2.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  1  0  0  0
 17 15  1  0  0  0  0
 17 16  1  6  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 15 18  1  1  0  0  0
 19 16  2  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM043895

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

> <INCHI_KEY>
WDEFBBTXULIOBB-WBVHZDCISA-N

> <FORMULA>
C17H23NO2

> <MOLECULAR_WEIGHT>
273.376

> <EXACT_MASS>
273.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82088450342089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.354598059333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.602759823175468

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
82.16449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
tilidin

> <CAS>
20380-58-9

$$$$