Mrv2304 07182320142D          

 32 33  0  0  1  0            999 V2000
   -1.8916    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.3294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7491    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594   -1.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6608   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -0.3155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5469    0.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.3155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4708   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1046    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    1.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 21 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003385

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.[H][C@@]12CCC(C)=C3CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3.C4H4O4/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20;5-3(6)1-2-4(7)8/h12-15,20H,5-9H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13-,14-,15-,17+;/m0./s1

> <INCHI_KEY>
PDWGVXJIDIRQME-DCNFBYMVSA-N

> <FORMULA>
C21H31NO7

> <MOLECULAR_WEIGHT>
409.479

> <EXACT_MASS>
409.210052342

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010882542103305

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53136341228127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_LOGP>
1.2560259786666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62507182571925

> <JCHEM_PKA_STRONGEST_BASIC>
9.257407833544342

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.35819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3H,3aH,4H,5H,7H,8H,9aH,9bH-azuleno[4,5-b]furan-2-one; fumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003385

> <NAME>
Dimethylaminomicheliolide fumarate

> <DRUG_DRUGBANK_ID>
DB17111

> <DRUG_NAME>
Dimethylaminomicheliolide

> <CAS_NUMBER>
1582289-91-5

> <UNII>
KM6239D2QV

$$$$