CT1
  Mrv0541 02241213312D          

 24 24  0  0  0  0            999 V2000
   -4.5718   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5711    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8364    1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
 22  6  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07592

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

> <INCHI_KEY>
ZLZXUNHJWVLGTE-DLBZAZTESA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.4119

> <EXACT_MASS>
305.199093735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.393940581402768e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.787240857106035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.429674465333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.034038446202487

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.076512724299898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3483871022888465

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
87.14730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-Methyl-1-phenyl-2-butanyl [(2S)-1-oxo-2-hexanyl]carbamate

$$$$