Mrv1909 03022014522D          

 34 39  0  0  0  0            999 V2000
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    0.7840    0.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3001   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122    0.4459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7928   -0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2973   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3293    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3322    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  1  0  0  0
 11  7  2  0  0  0  0
  9 12  1  6  0  0  0
 13  4  1  0  0  0  0
 14 16  2  0  0  0  0
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 19 27  2  0  0  0  0
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 26 10  2  0  0  0  0
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 28 22  2  0  0  0  0
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  9 30  1  1  0  0  0
  2 31  1  1  0  0  0
 32 18  1  0  0  0  0
  2  6  1  0  0  0  0
 20  7  1  0  0  0  0
  9 24  1  0  0  0  0
 22 11  1  0  0  0  0
 19 14  1  0  0  0  0
 25 23  1  0  0  0  0
  6 33  1  6  0  0  0
  2  8  1  0  0  0  0
  4 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05423

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C3OCOC3=C1)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21-,22+,23-,27-,28-/m0/s1

> <INCHI_KEY>
DFELGYQKEOCHOA-BZAFBGKRSA-N

> <FORMULA>
C28H30O4

> <MOLECULAR_WEIGHT>
430.544

> <EXACT_MASS>
430.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00020160099734229146

> <JCHEM_AVERAGE_POLARIZABILITY>
48.358167873117054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.648477261333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.463167174297755

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865693444440895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7323452064951463

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
123.91919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05423

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ORG-34517

$$$$