Mrv2304 09122321422D          

 24 24  0  0  1  0            999 V2000
    1.7309    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18145

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13+,14-/m0/s1

> <INCHI_KEY>
SRVFFFJZQVENJC-IHRRRGAJSA-N

> <FORMULA>
C17H30N2O5

> <MOLECULAR_WEIGHT>
342.436

> <EXACT_MASS>
342.215472074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9929764951158089

> <JCHEM_AVERAGE_POLARIZABILITY>
37.086612948813816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylate

> <JCHEM_LOGP>
1.5808484163333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.330845225138296

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.369130873585895

> <JCHEM_PKA_STRONGEST_BASIC>
3.4265723827165333

> <JCHEM_POLAR_SURFACE_AREA>
97.03

> <JCHEM_REFRACTIVITY>
88.33309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aloxistatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18145

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aloxistatin

> <SYNONYMS>
Ethyl (+)-(2s,3s)-2,3-epoxy-n-((s)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate; Loxistatin

$$$$