Mrv0541 02231219342D          

 25 28  0  0  1  0            999 V2000
   25.2305  -14.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2542  -18.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7035  -15.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7035  -16.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9891  -16.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4841  -15.2850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4841  -16.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9656  -15.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7035  -14.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2745  -16.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9891  -15.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0023  -17.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2745  -15.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238  -16.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2614  -18.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5172  -17.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1524  -14.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9891  -14.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7592  -16.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7455  -18.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9771  -16.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9702  -17.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8207  -14.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7733  -17.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5631  -17.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  6  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  3  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11619

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
BJJXHLWLUDYTGC-ANULTFPQSA-N

> <FORMULA>
C21H24O2

> <MOLECULAR_WEIGHT>
308.4141

> <EXACT_MASS>
308.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8752027391697786e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54564296341549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.8506376396666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.39907395429828

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.881263696141485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.538292788355972

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.72549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11619

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gestrinone

> <SYNONYMS>
Ethylnorgestrienone; Gestrinona; Gestrinone; Gestrinonum

> <INTERNATIONAL_BRANDS>
Dimetriose; Dimetrose; Nemestran

$$$$