Mrv0541 07091309142D          

 25 26  0  0  0  0            999 V2000
    1.7474    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.4365    0.0000 O   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
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00375

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2/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

> <INCHI_KEY>
VWCUGCYZZGRKEE-UHFFFAOYSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.4712

> <EXACT_MASS>
339.219829177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995403370712481

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83477573900045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.501721402666667

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00375

> <NAME>
noracymethadol

> <UNII>
KU5U13XY7J

$$$$