Mrv1909 12141900452D          

 30 32  0  0  0  0            999 V2000
    0.2557    0.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    1.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4589    1.4130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2556    1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    1.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3168    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.6701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    2.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.6719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    3.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  3  1  1  0  0  0  0
  8  7  1  0  0  0  0
  5  3  1  0  0  0  0
  5 10  1  1  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  8  9  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
  4 21  1  0  0  0  0
 25 26  2  0  0  0  0
 20 27  1  0  0  0  0
 15 28  1  1  0  0  0
  4 29  1  6  0  0  0
 21 30  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@H]2C[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>
DDVBPZROPPMBLW-IZGXTMSKSA-N

> <FORMULA>
C22H31NO5S

> <MOLECULAR_WEIGHT>
421.55

> <EXACT_MASS>
421.192293797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.758274941150844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,4Z,8E,10Z,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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.51775949263852

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.356813156336859

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692603634

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
115.96109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02621

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Latrunculin A

> <SYNONYMS>
(+)-latrunculin A; (4R)-4-[(1R,4Z,8E,10Z,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; LAT-A; LatA

$$$$