TCO
  Mrv0541 02231217442D          

 18 18  0  0  0  0            999 V2000
    0.2985   -0.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4160    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04523

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)OC(C)(C)C)(C=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1

> <INCHI_KEY>
BDSGOSWEKUGHOV-LLVKDONJSA-N

> <FORMULA>
C13H23NO3

> <MOLECULAR_WEIGHT>
241.3266

> <EXACT_MASS>
241.167793607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0580362675179048e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.945673283572752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.512245133333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.203444001908352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97575642010749

> <JCHEM_PKA_STRONGEST_BASIC>
-7.35361890042105

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
65.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04523

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

$$$$