Mrv1718006181811132D          

 40 41  0  0  0  0            999 V2000
    4.8650    0.3496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1519   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -0.1887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4002   -0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  2  0  0  0  0
  8  1  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  1  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
 16  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
  4 21  1  1  0  0  0
 22  9  1  0  0  0  0
 23 13  2  0  0  0  0
 24 12  2  0  0  0  0
 25 12  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 28 17  2  0  0  0  0
 29 20  1  0  0  0  0
 30 20  2  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  2  0  0  0  0
 37 30  1  0  0  0  0
 38 33  2  0  0  0  0
 39 36  1  0  0  0  0
 18 17  1  0  0  0  0
 35 32  2  0  0  0  0
 34 38  1  0  0  0  0
 39 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001000

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OS(=O)(=O)C1=CC2=CC=CC=C2C=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.H2O/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);1H2/t18-,22+;;/m1../s1

> <INCHI_KEY>
GBKONKCASNNUQD-VGHSCWAPSA-N

> <FORMULA>
C32H39NO6S

> <MOLECULAR_WEIGHT>
565.73

> <EXACT_MASS>
565.249809154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71475720812707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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 propoxyphene hydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001000

> <SECONDARY_ACCESSION_NUMBERS>
DB09396

> <NAME>
Dextropropoxyphene napsylate

> <DRUG_DRUGBANK_ID>
DB00647

> <DRUG_NAME>
Dextropropoxyphene

> <CAS_NUMBER>
26570-10-5

> <UNII>
38M219L1OJ

$$$$