Mrv1572004161622422D          

 40 45  0  0  0  0            999 V2000
    5.1561   -4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -3.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9922   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -4.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -2.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -3.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590   -2.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -2.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -2.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    2.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    2.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    2.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    2.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  2  0  0  0  0
 30 23  2  0  0  0  0
 31 11  1  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 27  1  0  0  0  0
 34 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 17  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 24  1  0  0  0  0
 37  4  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002690

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C1=C([H])/C(=O)OCCC2(C)OC2C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)/C([H])=C\1/[H])C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3/b6-4-,7-5-

> <INCHI_KEY>
WUZWNHCQLPXCLS-PEPZGXQESA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.544

> <EXACT_MASS>
500.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.53907260708276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19'E,21'Z)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.4845904013333326

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.769340059767367

> <JCHEM_POLAR_SURFACE_AREA>
113.19000000000001

> <JCHEM_REFRACTIVITY>
126.48809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19'E,21'Z)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3721

> <NAME>
Verrucarin B

> <CAS>
2290-11-1

> <SYNONYMS>
Verrucarin b

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

$$$$