Mrv1652309031704402D          

 28 31  0  0  0  0            999 V2000
    1.4260    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4260    0.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1385    1.2499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8510    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0010   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  6  0  0  0
  4  8  1  1  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12  6  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  6  0  0  0
 13 17  2  0  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09124

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1

> <INCHI_KEY>
HCFSGRMEEXUOSS-JXEXPEPMSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36571735201397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.586058317666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.184436739142203

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862641488574342

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
102.60489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09124

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Medrogestone

> <SYNONYMS>
Medrogestone

> <PRODUCTS>
Colprone Tab 5mg

$$$$