Mrv1652305132018172D          

 24 27  0  0  0  0            999 V2000
 9999.287010000.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1461 9998.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.425910001.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.713910000.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9999 9998.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4259 9998.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2870 9997.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2863 9999.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2863 9998.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0008 9998.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7153 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5740 9999.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8595 9999.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8595 9998.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5740 9998.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.713610001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.999110000.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9991 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7136 9999.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.428110000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4281 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2127 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.697610000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.212710000.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14  2  2  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  6  0  0  0
 12  8  1  0  0  0  0
  8  1  1  1  0  0  0
 18  8  1  0  0  0  0
 18  5  1  6  0  0  0
 11 19  1  0  0  0  0
 19  4  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  2  0  0  0  0
 19 21  1  0  0  0  0
 21  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  3  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017625

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HFVMLYAGWXSTQI-QYXZOKGRSA-N

> <FORMULA>
C19H28O

> <MOLECULAR_WEIGHT>
272.432

> <EXACT_MASS>
272.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94382506791493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.280147043

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751886174

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.2042

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Androstenone

> <CAS>
18339-16-7

> <SYNONYMS>
5alpha-Androst-16-en-3-one

$$$$