Mrv1909 02242017192D          

 27 30  0  0  0  0            999 V2000
    7.3321    1.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    0.5489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4182   -0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7037   -0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1989    0.8004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7037    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -3.2035    0.0000 C   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
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03024

> <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(OC)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-4-21(23)12-10-17-15-5-6-16-13(7-8-18(22)19(16)24-3)14(15)9-11-20(17,21)2/h1,7-8,14-15,17,22-23H,5-6,9-12H2,2-3H3/t14-,15-,17+,20+,21+/m1/s1

> <INCHI_KEY>
NIXRQQZYYTWJHM-QOGIMEQTSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004593265029636411

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46395613902408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9bS,11aS)-1-ethynyl-6-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.739681822333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895349483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.337676937728196

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6635245490597186

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
93.83769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-03 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>
DBMET03024

> <NAME>
4-methoxyethinylestradiol

$$$$