Mrv1652304062013082D          

 24 25  0  0  0  0            999 V2000
    4.8099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096152

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3

> <INCHI_KEY>
IKACRWYHQXOSGM-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16977348547482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.519107295333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.170214730959373

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
97.5859

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norpropoxyphene

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096152

> <GENERIC_NAME>
Norpropoxyphene

$$$$