76V
  Mrv0541 02241213172D          

 33 33  0  0  0  0            999 V2000
    2.6774    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    2.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    2.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6774    1.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1789   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.1609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7114   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -0.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8794   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  7  3  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 29  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  6  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 31  1  1  0  0  0
 16 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07225

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)[C@@]([H])(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
CFABOFMUPCWOPC-LHEWDLALSA-N

> <FORMULA>
C18H30N2O7

> <MOLECULAR_WEIGHT>
386.44

> <EXACT_MASS>
386.205301324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990843517008573

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17422108563666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.4266954723333325

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.16860945002478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9655568309740556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1055950675031876

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
94.009

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE

$$$$