Mrv1909 02242017462D          

 27 30  0  0  0  0            999 V2000
    7.3321    1.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    0.5350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4182   -0.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7037   -0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1989    0.7864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7037    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    0.1226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7170   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182    1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -1.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    0.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744   -0.5668    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
 10 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03032

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](OC)[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/C21H26O3/c1-4-21(23)19(24-3)12-18-17-7-5-13-11-14(22)6-8-15(13)16(17)9-10-20(18,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21+/m1/s1

> <INCHI_KEY>
BEGXWZCIOSRPAX-YQPXSLGVSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004900593843244906

> <JCHEM_AVERAGE_POLARIZABILITY>
37.499937406605085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.4655759846666676

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.022884560446554

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318208439082527

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104856068419826

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
93.4872

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-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>
DBMET03032

> <NAME>
16α-methoxyethinylestradiol

$$$$