LAR
  Mrv0541 02231216202D          

 33 35  0  0  0  0            999 V2000
   -3.9651    1.7138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.0813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3339   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.7272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2677    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2377    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2865    0.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2082    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
 24  6  1  6  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  1  0  0  0
 17 30  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02621

> <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/C=C\CC\C(C)=C/C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1

> <INCHI_KEY>
InChIKey=DDVBPZROPPMBLW-ZJBINBEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.779946667268405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
421.192293797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.314082884666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
421.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.517759282592873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.356813154876468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692603634

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
115.9611

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Latrunculin A

$$$$