MXP
  Mrv0541 02241213572D          

 30 30  0  0  0  0            999 V2000
    0.1413    1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    5.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    5.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    5.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    3.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08226

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+

> <INCHI_KEY>
QBIHIGNYQFSBGW-NOTXRLOZSA-N

> <FORMULA>
C23H31NO6

> <MOLECULAR_WEIGHT>
417.4953

> <EXACT_MASS>
417.215137729

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5851224090677477

> <JCHEM_AVERAGE_POLARIZABILITY>
47.135052389480805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.871496452333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.92914082746963

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.850675352632274

> <JCHEM_PKA_STRONGEST_BASIC>
-6.363314442198403

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
119.58789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myxopyronin B

$$$$