Mrv1572004161622422D          

 41 43  0  0  0  0            999 V2000
    2.1930   -3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -1.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30  4  1  0  0  0  0
 30 23  1  0  0  0  0
 31 17  1  0  0  0  0
 31 26  1  0  0  0  0
 32 19  1  0  0  0  0
 32 22  1  0  0  0  0
 33 20  1  0  0  0  0
 33 25  1  0  0  0  0
 34  5  1  0  0  0  0
 35  6  1  0  0  0  0
 36  7  1  0  0  0  0
 37  8  1  0  0  0  0
 38  9  1  0  0  0  0
 39 10  1  0  0  0  0
 40 11  1  0  0  0  0
 41 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002728

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)OC1CCC2(CO2)C(C1OC)C1(C)OC1CC=C(C)C)=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+

> <INCHI_KEY>
NGGMYCMLYOUNGM-HCNIIHBUSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.0610903795058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-10-({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.048655004333334

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257749687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7145709603878383

> <JCHEM_POLAR_SURFACE_AREA>
97.89

> <JCHEM_REFRACTIVITY>
128.37479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumagillin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3760

> <NAME>
Fumagillin

> <CAS>
23110-15-8

> <SYNONYMS>
Flisint; Fugillin; Furnidil

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$