Mrv1572004101616462D          

 29 32  0  0  0  0            999 V2000
    0.0978    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    1.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1003   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01529

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1

> <INCHI_KEY>
INUNXTSAACVKJS-OAQYLSRUSA-N

> <FORMULA>
C25H32N2O2

> <MOLECULAR_WEIGHT>
392.543

> <EXACT_MASS>
392.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36172238645318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.7531146

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7677237438102935

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
117.37480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextromoramide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01529

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dextromoramide

> <SYNONYMS>
(+)-1-(3-methyl-4-morpholino-2,2-diphenylbutyryl)pyrrolidine; (+)-4-(2-methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl)morpholine; 1-((3S)-3-methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine; 4-(2-methyl-4-oxo-3,3-diphenyl-4-(1-pyrrolidinyl)butyl)morpholine; D-2,2-diphenyl-3-methyl-4-morpholinobutyrylpyrrolidine; dextromoramida; Dextromoramide; dextromoramidum; palphium; Pyrrolamidol

> <INTERNATIONAL_BRANDS>
palfium

$$$$