WR2
  Mrv0541 02241214172D          

 34 34  0  0  0  0            999 V2000
    3.0436    7.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    6.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    6.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    5.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    6.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    8.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    8.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160    6.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6160    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    5.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    5.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    4.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    6.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    7.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    6.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796    6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671    5.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    5.5691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    6.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    7.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    6.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  1  0  0  0
 18 34  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08733

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CNC(=O)C1=NC=CS1)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@]([H])(C(=O)NC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1

> <INCHI_KEY>
GAHIXYNNFMCKFQ-HZSPNIEDSA-N

> <FORMULA>
C20H33N5O5S

> <MOLECULAR_WEIGHT>
455.572

> <EXACT_MASS>
455.220239881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01390977240824993

> <JCHEM_AVERAGE_POLARIZABILITY>
47.951070524772334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-yl)formamido]methyl}butanediamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.5209379563333338

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.887026004366417

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851152651810255

> <JCHEM_PKA_STRONGEST_BASIC>
0.05435311122330804

> <JCHEM_POLAR_SURFACE_AREA>
149.52000000000004

> <JCHEM_REFRACTIVITY>
115.66549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE

$$$$