Mrv1909 02072021212D          

 25 28  0  0  0  0            999 V2000
    1.5083    0.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5083    0.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7943   -0.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0803    0.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6335   -0.3142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6335   -1.1364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3475   -1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    0.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -0.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  6  0  0  0
  5 15  1  1  0  0  0
  4 16  1  6  0  0  0
 17  4  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
  3 19  1  1  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 22 23  2  0  0  0  0
  2 24  1  6  0  0  0
  1 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04693

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
CRDKSBHJIGNEOH-IMRIKWHGSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21166855085989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.6747382183333337

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108662534270049

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
78.3057

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Estrane-3,17-dione

> <SYNONYMS>
(5alpha)-Estrane-3,17-dione; Estrane-3,17-dione

$$$$