Mrv1572004051602202D          

 26 27  0  0  0  0            999 V2000
    2.4750    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 18  2  1  1  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  1  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 25  1  6  0  0  0
 18 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06793

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CN(C)C)[C@@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1

> <INCHI_KEY>
XLMALTXPSGQGBX-PGRDOPGGSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.479

> <EXACT_MASS>
339.219829178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91944115637516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
102.8806

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levopropoxyphene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06793

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Levopropoxyphene

> <SYNONYMS>
(-)-Propoxyphene; (l)-Propoxyphene; levopropoxifeno; Levopropoxyphene

> <SALTS>
Levopropoxyphene napsylate anhydrous

$$$$