Mrv0541 02271416212D          

 28 31  0  0  0  0            999 V2000
    6.1598    1.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3828   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685   -0.7188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9540   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1634    0.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1634   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.7245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6817   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -2.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1967   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -2.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 23  3  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 14 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01367

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3[C@H](O)C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-16-9-7-6-8-15(16)19(23)12-17(20)18(21)10-11-22(21,24)5-2/h2,8,16-20,23-24H,3-4,6-7,9-13H2,1H3/t16-,17-,18-,19+,20+,21-,22-/m0/s1

> <INCHI_KEY>
GHFIULBLMLVLDK-LRUMIOPTSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2567643392113183e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34008945373079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,5-diol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1898313996666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.774461445456414

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993503878836233

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9848631446942914

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.249

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01367

> <NAME>
6-beta-hydroxydesogestrel

$$$$