INT
  Mrv0541 02231215482D          

 36 37  0  0  0  0            999 V2000
   -2.7790    0.2153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7790    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3500    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    0.2153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5079    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  1 34  1  6  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  6  0  0  0
 12 35  1  6  0  0  0
 13 14  2  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 36  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01891

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1

> <INCHI_KEY>
QLOIOASGERKBSU-NYVOZVTQSA-N

> <FORMULA>
C25H33N3O5

> <MOLECULAR_WEIGHT>
455.5466

> <EXACT_MASS>
455.242021181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.847620047749098e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58183205068535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.734408598

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573235245872054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459724285019243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758515415905314

> <JCHEM_POLAR_SURFACE_AREA>
116.76

> <JCHEM_REFRACTIVITY>
124.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01891

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tl-3-093

$$$$