CMQ
  Mrv0541 02241213302D          

 34 35  0  0  0  0            999 V2000
   -2.2798    0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -0.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8508    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2926   -1.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0070   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9218    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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 34  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07571

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
ZUWYQZGBCBSHFK-HSQYWUDLSA-N

> <FORMULA>
C24H32N2O5

> <MOLECULAR_WEIGHT>
428.5213

> <EXACT_MASS>
428.231122144

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003122297183617537

> <JCHEM_AVERAGE_POLARIZABILITY>
46.633363097746496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.750552233333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.561010268831776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504217342778396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8457972679996013

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
118.29959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE

$$$$