Mrv0541 01151409102D          

 25 26  0  0  0  0            999 V2000
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   -2.3350    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6205    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6205    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3350    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0495    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9061    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  4  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
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  9 14  1  0  0  0  0
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 17 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2848

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)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+/m1/s1

> <INCHI_KEY>
XLMALTXPSGQGBX-GCJKJVERSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.4712

> <EXACT_MASS>
339.219829177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.858232426070884

> <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

> <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>
29.54

> <JCHEM_REFRACTIVITY>
102.88059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propoxyphene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2848

> <NAME>
Propoxyphene

> <CAS>
469-62-5

> <SYNONYMS>
Abalgin; D-Propoxyphene; Dacoton; Darvon; Darvon-N; Deprancol; Depronal; Destropropossifene; Dextropropoxifeno; Dextropropoxyphen; Dextropropoxyphene; Dextropropoxyphene-M; Dextropropoxyphenum; Dextroproxifeno; Dolene; Doloxene

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic; Analgesic, Opioid; Narcotic; Antitussive Agent; Metabolite; Synthetic Compound

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