Mrv1909 02242017372D          

 26 29  0  0  0  0            999 V2000
   -3.6160    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1870    0.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580    0.7804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7581    1.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4725    2.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.8603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0450   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -1.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -0.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413    1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    1.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 23 24  3  0  0  0  0
 12 26  1  1  0  0  0
  9 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03025

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C(O)C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18?,19+,20+/m1/s1

> <INCHI_KEY>
XFBUZQAUNLRYCT-TXFRKKNYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023802203968911694

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22914340912692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.666542021000001

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579465700329754

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.622352292626653

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637826685938883

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.89

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-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>
DBMET03025

> <NAME>
6-hydroxyethinylestradiol

$$$$