Mrv1652306242119023D          

 49 49  0  0  0  0            999 V2000
    3.9431   -2.5534    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.2328    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.2160   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -0.0253    0.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    1.2468    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3532    1.9925    1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8054    1.1011    1.2271 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.9120   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    1.3715   -1.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.1991   -0.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0448   -1.1934   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7598   -1.1582    1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -2.2186   -0.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4349   -1.9979    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -3.5262    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.2362   -1.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.8575   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.8219   -3.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.5406   -0.8531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1673    3.0450   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.9613    0.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7755    2.0764    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    2.0951    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.6384    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    3.3897   -0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.4524    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -3.1708    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -3.0830    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -0.0685    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    1.1084   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.1571    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    2.9880    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.5749   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -1.8438    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.4684   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -1.2180   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -2.9241    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.8628    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -3.5150    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -4.3901   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -3.6596    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.1271   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    1.3353   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    3.5086   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    3.5100   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    3.2709   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.3913    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    2.0228    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    3.7028   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 10  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 11 33  1  6  0  0  0
 12 34  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  1  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  1  0  0  0
 22 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC(=O)[C@@]1(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])O[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1

> <INCHI_KEY>
DAQAKHDKYAWHCG-RWTHQLGUSA-N

> <FORMULA>
C15H24N2O7S

> <MOLECULAR_WEIGHT>
376.42

> <EXACT_MASS>
376.130422295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.790801052082266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonylsulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.2231128766666677

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.432734173598336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6402986161239665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8403632828758094

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
88.03269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactacystin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0007753

> <GENERIC_NAME>
Lactacystin

$$$$