Mrv0541 08291313382D          

 25 26  0  0  0  0            999 V2000
   13.0188  -13.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0188  -13.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7299  -14.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4410  -13.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4410  -13.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7299  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8631  -13.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8631  -13.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5324  -14.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434  -13.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434  -13.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5324  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520  -11.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8631  -11.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9390  -11.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5324  -11.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8631  -10.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1102  -10.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390  -11.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2279  -12.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587  -11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2279  -10.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168  -11.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2279   -9.8673    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
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00962

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](OC(C)=O)C(C[C@H](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/t17-,21-/m0/s1

> <INCHI_KEY>
VWCUGCYZZGRKEE-UWJYYQICSA-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>
38.71924130293243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00962

> <NAME>
Nor-levomethadyl acetate (nor-LAAM)

> <UNII>
Y4G2SI35XZ

$$$$