Mrv1572004221603152D          

 28 31  0  0  1  0            999 V2000
   -0.7353   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8059   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4620   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8983   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1817   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6468    0.1019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  1  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  1  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 21 25  1  6  0  0  0
 14 26  1  1  0  0  0
 15 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13528

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1

> <INCHI_KEY>
VUHJZBBCZGVNDZ-TTYLFXKOSA-N

> <FORMULA>
C21H27ClO3

> <MOLECULAR_WEIGHT>
362.89

> <EXACT_MASS>
362.1648724

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66161684613985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.27602072

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.61030813219856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699100030263146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.80520435686043

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
99.93809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlormadinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chlormadinone

> <SYNONYMS>
Chlormadinone

$$$$