Mrv1652305261923522D          

 26 29  0  0  0  0            999 V2000
   -0.3804   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3341   -0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0915   -0.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3662    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3448   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.6435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.9955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
  5 26  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022357

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
VRRHHTISESGZFN-RKFFNLMFSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76985950027387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.998992101333335

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.742459518430817

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.978722918838034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.564489189297514

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.58119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022357

> <GENERIC_NAME>
16-Dehydroprogesterone

$$$$