Mrv1718009221814112D          

 29 32  0  0  0  0            999 V2000
    7.5252    1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6114   -0.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8969   -0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3920    0.7783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8969    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8773    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -0.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1761   -1.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -2.3147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -3.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -2.5608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  5 23  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  6  0  0  0
  4 25  1  6  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
DBMET02136

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OS([O-])(=O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
WLGIWVFFGMPRLM-SLHNCBLASA-M

> <FORMULA>
C20H23O5S

> <MOLECULAR_WEIGHT>
375.46

> <EXACT_MASS>
375.127168595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70720563879786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.7502797201571514

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.00895926456936

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4028228640284146

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
96.24459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02136

> <NAME>
Ethinylestradiol-3-sulfate

$$$$