Mrv1572004051602232D          

 39 41  0  0  0  0            999 V2000
   -5.1462   -0.3920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    0.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    0.3819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2895    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.3602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3920    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  8  2  1  6  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  1  0  0  0
 11 12  1  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 22 28  2  0  0  0  0
 23 28  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 29 34  2  0  0  0  0
 30 39  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001392

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=C2C=CC=CC2=C1.CCC(=O)O[C@](CC1=CC=CC=C1)([C@@H](C)CN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)/t18-,22+;/m0./s1

> <INCHI_KEY>
VZPXFHVJUUSVLH-VNJAQMQMSA-N

> <FORMULA>
C32H37NO5S

> <MOLECULAR_WEIGHT>
547.71

> <EXACT_MASS>
547.239244469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
39.019657165869866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
102.88060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthalenesulfonic acid; levopropoxyphene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001392

> <NAME>
Levopropoxyphene napsylate anhydrous

> <DRUG_DRUGBANK_ID>
DB06793

> <DRUG_NAME>
Levopropoxyphene

> <CAS_NUMBER>
5714-90-9

> <UNII>
W7DQT6KY5S

$$$$