Mrv0541 02231216212D          

 33 34  0  0  1  0            999 V2000
    1.6725    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7117    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4870    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6302   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9590    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    2.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666    7.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    9.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   10.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  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  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02640

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@H](CC[C@@](O)(C)C1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20+,23+,24?,25-,26-/m0/s1

> <INCHI_KEY>
InChIKey=XXVWUXWNPOXVQB-GJNCDYHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18482347808448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.246103506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H36O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9338613986666653

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
460.5598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.604013649197547

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257314141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972004429877205

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
130.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumagillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fumagillin

> <BRANDS>
Flisint; Fugillin; Furnidil

$$$$