1529
  Mrv0541 02231215322D          

 29 32  0  0  1  0            999 V2000
    6.6001    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01529

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(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

> <INCHI_KEY>
InChIKey=INUNXTSAACVKJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84174189130207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
392.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N2O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.7531146

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.5338

> <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>
117.37480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dauran

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01529

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dextromoramide

$$$$