Mrv0541 08291313452D          

 24 25  0  0  0  0            999 V2000
   13.0612  -13.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612  -13.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723  -14.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834  -13.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834  -13.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723  -12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057  -13.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057  -13.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1945  -12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5749  -14.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2860  -13.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2860  -13.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5749  -12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1945  -11.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057  -11.3737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9814  -11.9174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5749  -11.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057  -10.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9814  -11.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703  -12.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011  -11.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703  -10.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592  -11.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -9.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00843

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](OC(C)=O)C(C[C@H](C)N)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/t16-,20-/m0/s1

> <INCHI_KEY>
FYQILXMAOLDNOY-JXFKEZNVSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994270681878187

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89084640363981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.069141009

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.241648170341257

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
107.7883

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00843

> <NAME>
Dinor-levomethadyl acetate

$$$$