LAB
  Mrv0541 02241213512D          

 31 33  0  0  0  0            999 V2000
   -3.7374   -1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -0.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6072   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.6842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0197    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5914   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.1367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0289    0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1315    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.3382    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4 28  1  1  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  6  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 17 31  1  6  0  0  0
 19 20  2  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
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08080

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@@]2([H])C[C@@]([H])(CC[C@]([H])(C)\C=C/CC\C(C)=C/C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

> <INCHI_KEY>
InChIKey=NSHPHXHGRHSMIK-JRIKCGFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.784872409531836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.176643733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
3.786867211333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
395.513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.529527738377968

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35724168130329

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692446225

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
105.6425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LATRUNCULIN B

$$$$