Mrv1572004221606262D          

 28 28  0  0  1  0            999 V2000
   -1.3213    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3725   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    1.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1590    0.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -0.2922    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
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  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 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 21 25  1  1  0  0  0
 27 17  1  0  0  0  0
 21 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020137

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2.ClH/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,17,21,23H,5,16H2,1-4H3;1H/t17?,21-;/m0./s1

> <INCHI_KEY>
QOWPUUFVFLIYRR-LNWQMJQJSA-N

> <FORMULA>
C22H30ClNO2

> <MOLECULAR_WEIGHT>
375.94

> <EXACT_MASS>
375.1965069

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83477571607444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-6-(methylamino)-4,4-diphenylheptan-3-yl acetate hydrochloride

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.501721402666667

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.337360845182948

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
112.56290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6-(methylamino)-4,4-diphenylheptan-3-yl acetate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
L-alpha-Acetyl-N-normethadol hydrochloride

> <CAS>
55096-75-8

$$$$