Mrv1909 02202021392D          

 27 30  0  0  0  0            999 V2000
   -0.7477   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7339    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856   -0.1152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811   -0.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.9541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6904    1.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -0.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0287   -1.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6857   -1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863   -1.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8863   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4621    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10  5  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  3  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
  2 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  1  1  0  0  0
 14 26  1  1  0  0  0
 14  2  1  0  0  0  0
  5 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05212

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
JJKOQZHWYLMASZ-FJWDNACWSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6545335778356447e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16948191688843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-1-ethynyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,4,7-triol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.7971717723333327

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204233421519326

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594866816454868

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7679219441609466

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
94.38949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05212

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HE3286

> <INTERNATIONAL_BRANDS>
Triolex

$$$$