Mrv1572004221605332D          

 20 21  0  0  1  0            999 V2000
    1.3501    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    6.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8744    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    3.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6490    5.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    3.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    3.9319    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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  6  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  6  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 16 19  1  1  0  0  0
 13 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01473

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CN(C)CC[C@]1(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

> <INCHI_KEY>
UVAZQQHAVMNMHE-CZUORRHYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.365

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.00012266761184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.7774557059999987

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.898816971383985

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
76.40939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01473

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Betaprodine

> <SYNONYMS>
beta-Prodine; Betaprodina; Betaprodine; Betaprodinum

$$$$