Mrv1909 02242017432D          

 26 29  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  1  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
    8.6694    0.1145    0.0000 O   0  0  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
 10 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03031

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20+/m1/s1

> <INCHI_KEY>
VSODIPLKPBLGCC-NADOGSGZSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00049015557871862

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45418242086577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.822449481000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.021490139116898

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318180362728839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3922444376692407

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.73599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(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]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03031

> <NAME>
16α-hydroxyethinylestradiol

> <UNII>
PVH6K749AL

$$$$