448022
  -OEChem-10051720363D

 40 40  0     1  0  0  0  0  0999 V2000
   -2.2391   -0.2190   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    3.3123    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    0.6138    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    0.6047   -0.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.2800    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.0324    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    0.0075   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -1.9956    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.9575   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.2572   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    1.2043    0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2331    2.5174   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    0.3572    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -0.5293   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    0.7652    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -1.1513   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573   -1.5202    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.7808    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -1.5346    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.8250    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    0.9373   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.4308   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.9424    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5772    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -0.4793   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.1776   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -2.8962   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -2.8058   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.4361    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    0.3946   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.7481   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    1.1308    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3214    0.6213    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.5716   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.0536   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -0.4600   -2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -1.4184   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -2.3203    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -1.9845    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -1.0789    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDSGOSWEKUGHOV-LLVKDONJSA-N/SDF?record_type=3d

> <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

$$$$