304
  Mrv1718009221818272D          

 31 34  0  0  1  0            999 V2000
    5.9104    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1640    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    2.3397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    2.8917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4091    2.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    2.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 23  3  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
DBMET01370

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](OS([O-])(=O)=O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4S/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,5-2)26-27(23,24)25/h2,8,17-20H,3-4,6-7,9-14H2,1H3,(H,23,24,25)/p-1/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
XLVAWWOSRWJYBK-BPIQYHPVSA-M

> <FORMULA>
C22H29O4S

> <MOLECULAR_WEIGHT>
389.53

> <EXACT_MASS>
389.179204168

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.657380275939786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl sulfate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
4.475628234666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3299065001977715

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
104.60359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H-cyclopenta[a]phenanthren-1-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01370

> <NAME>
Desogestrel-17-sulfate

$$$$