Mrv1652302241717342D          

 20 21  0  0  0  0            999 V2000
    2.2835   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8545   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2472    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01552

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17-/m1/s1

> <INCHI_KEY>
ODEGQXRCQDVXSJ-RHSMWYFYSA-N

> <FORMULA>
C17H25NO2

> <MOLECULAR_WEIGHT>
275.392

> <EXACT_MASS>
275.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.625362974119373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2220243709999985

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.104905948490138

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
81.01040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01552

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Betameprodine

> <SYNONYMS>
beta-1-Methyl-3-ethyl-4-phenyl-4-propionoxy-piperidin; beta-3-Ethyl-1-methyl-4-phenyl-4-propionoxypiperidine; beta-meprodine; Betameprodina; Betameprodine; Betameprodinum

$$$$