Mrv0541 08261312252D          

 27 27  0  0  1  0            999 V2000
    1.4653   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9422   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4222   -0.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    2.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.6924    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  6  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  6  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  1  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000500

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2.ClH/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;1H/t18-,22+;/m1./s1

> <INCHI_KEY>
QMQBBUPJKANITL-MYXGOWFTSA-N

> <FORMULA>
C22H30ClNO2

> <MOLECULAR_WEIGHT>
375.932

> <EXACT_MASS>
375.196506916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969687169831484

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80746178301358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000500

> <NAME>
Dextropropoxyphene hydrochloride

> <DRUG_DRUGBANK_ID>
DB00647

> <DRUG_NAME>
Dextropropoxyphene

> <CAS_NUMBER>
1639-60-7

> <UNII>
CB2TL9PS0T

$$$$