HE7
  Mrv0541 02241213432D          

 31 34  0  0  0  0            999 V2000
   -5.1701    0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1296    0.1028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7427   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.7159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2294    0.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4843   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9323   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3532   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 28  1  6  0  0  0
 10 14  1  0  0  0  0
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 17 16  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07891

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

> <INCHI_KEY>
InChIKey=YJPIDPAGJSWWBE-FNIAAEIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84065798799379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.011489485666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
372.4547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.327061103005903

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310467989327538

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
99.9495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid

$$$$