Mrv1718008151817292D          

 30 33  0  0  0  0            999 V2000
    1.8128    1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0983    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8108    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3263    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0389    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -0.4114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3263   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0389   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -1.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4639   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -2.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1766   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -1.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -2.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  1  0  0  0
  9  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  1  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02132

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1C(=O)CC[C@@]2([H])[C@@]1([H])CC[C@@]1([H])[C@]3([H])CC(=C)[C@](O)(C(C)=O)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h14,16-19,24H,1,4-11H2,2-3H3/t14-,16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SAVDKSLIANPELY-WQGSDSCCSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18631679645427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.242247237999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.168108360948658

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214884444718018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017008698070797

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.97559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,5aS,9aS,9bR,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-dodecahydro-3H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02132

> <NAME>
4, 5-dihydro-17α-deacetylsegesterone acetate

$$$$