Mrv1718001201810272D          

 31 34  0  0  0  0            999 V2000
    0.7115    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4242    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7115    0.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1367    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  9  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
 15  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 15 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13981

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C(C)=C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1

> <INCHI_KEY>
IIVBFTNIGYRNQY-YQLZSBIMSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77842386506687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-1-acetyl-5,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4236971830000007

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.487455973112777

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.721827809910174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.773619466173352

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
104.18029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomegestrol acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13981

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nomegestrol acetate

> <SYNONYMS>
17-alpha-Acetoxy-6-methyl-19-nor-4,6-pregnadiene-3,20-dione; 17-alpha-Hydroxy-6-methyl-19-norpregna-4,6-diene-3,20-dione acetate; Nomegestrol acetate

> <PRODUCTS>
Zoely

$$$$