DRQ
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -4.5265    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.0096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5977    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3015    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2726    0.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8493   -0.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5690   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 26  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07678

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=ANAMDWGJXBYJEB-SHKDNAECSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91946539560712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.313407056000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
326.4724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668759133826596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883997415699379

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.86549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL

$$$$