Mrv0541 02231219472D          

 25 28  0  0  1  0            999 V2000
   27.2404  -13.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0478  -16.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1206  -14.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2937  -13.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1143  -15.2462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2937  -14.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8649  -14.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5794  -15.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2937  -14.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1077  -16.1054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5794  -13.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8649  -14.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5926  -16.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8518  -16.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0742  -15.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498  -14.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5557  -14.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3361  -16.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5678  -15.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0742  -13.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5609  -16.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4591  -14.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0632  -15.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6340  -15.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1102  -16.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  5  3  1  1  0  0  0
  6  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  1  0  0  0
  9 15  1  0  0  0  0
  9 24  1  6  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006201

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
RAJWOBJTTGJROA-QJISAEMRSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.791660141159525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-dione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.9747853383333336

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.776207883092308

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108868634299542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
82.78079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-β-androstane-3,17-dione

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB24084

> <GENERIC_NAME>
Etiocholanedione

$$$$