D5G
  Mrv0541 02241213332D          

 27 28  0  0  0  0            999 V2000
   -3.0264   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.7449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1685   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.4926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0611    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    0.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1011    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07627

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
DBPWWBMTZYJGGV-KKUMJFAQSA-N

> <FORMULA>
C17H25N3O3S

> <MOLECULAR_WEIGHT>
351.464

> <EXACT_MASS>
351.161662371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.119605296728852e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96093149700803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.455893256333332

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265472321468142

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349049663867453

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949082831881511

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
97.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE

$$$$