S27
  Mrv0541 02241214082D          

 27 28  0  0  0  0            999 V2000
   -1.2892   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.4113    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1622   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5747    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    2.0637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
 18 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08507

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(C)C)(N(CC1=CC=CC=C1)[P@](C)(=O)C1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1

> <INCHI_KEY>
KGUVBHLPMGERAT-NIYFSFCBSA-N

> <FORMULA>
C20H27N2O3P

> <MOLECULAR_WEIGHT>
374.4137

> <EXACT_MASS>
374.175929252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018756042977567392

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83057069131977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.0419999999999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.778789132707743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.718431402953188

> <JCHEM_PKA_STRONGEST_BASIC>
1.9378399429532862

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
104.4078

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID

$$$$