6857711
  -OEChem-10051721063D

 49 50  0     1  0  0  0  0  0999 V2000
    1.7324    2.8768   -1.9913 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -3.9979    1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -2.9810    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.0360   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.1145   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    2.0135   -0.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    0.8433   -0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -2.4196   -0.7646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0229   -3.2285   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -3.2776    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    1.2440   -0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7847   -3.8465    0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339    2.0444    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    3.3398    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.0152   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    3.0026    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    4.1221    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.8627   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.3733    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.9853    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.2695    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.4476    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    0.8070    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -0.5516    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.2850   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.6390   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -4.0263   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -4.0245   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964   -2.7087    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.9220    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -4.8218    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.4008    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.3089   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -1.0395    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    3.9938    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    2.7150   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    2.6202    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    3.8985    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    2.2584    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    4.3884    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    5.0499    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    3.5326    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -3.5227    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.1546    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.6951    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.3404    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558   -2.5058    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    1.5062    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -0.9112    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 30  1  0  0  0  0
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 14 35  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 45  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07627

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$