AFB
  Mrv0541 02241213222D          

 25 26  0  0  0  0            999 V2000
   -2.2885   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.7069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8572   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -1.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1560   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6362   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -0.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1345   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -2.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0462   -2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07348

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]2([H])\C=C\CCC[C@]([H])(C)OC(=O)\C=C\[C@@]([H])(O)[C@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

> <INCHI_KEY>
KQNZDYYTLMIZCT-KQPMLPITSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.275201305069529e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.043032068364813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.007215907666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.30670901033923

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419298113163666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699627942028208

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
78.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brefeldin A

> <SYNONYMS>
(+)-brefeldin A; Ascotoxin; Cyanein; Decumbin; Nectrolide; Synergisidin

$$$$