Mrv1909 02102000262D          

 28 30  0  0  0  0            999 V2000
   -0.1015    0.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6129    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    1.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8161    1.4130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1016    1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    1.6701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0645    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    2.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.6719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    3.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.5880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5306    0.1755    0.0000 C   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
  8  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
  4 18  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
  4 25  1  6  0  0  0
 18 26  1  6  0  0  0
 12 27  1  0  0  0  0
 27 11  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08080

> <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/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>
NSHPHXHGRHSMIK-JRIKCGFMSA-N

> <FORMULA>
C20H29NO5S

> <MOLECULAR_WEIGHT>
395.513

> <EXACT_MASS>
395.176643733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.4236079486479635e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.079449525440666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.529527903809345

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.357241682423645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692446225

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
105.64249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Latrunculin B

> <SYNONYMS>
(+)-latrunculin B; LAT-B

$$$$