Mrv0541 02231219432D          

 24 27  0  0  1  0            999 V2000
   12.3065   -8.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3065   -9.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5919   -8.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5919   -9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775   -8.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775   -9.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7354   -8.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7354   -9.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0209   -8.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0209   -9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500   -7.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4500   -8.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7354   -6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0210   -7.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0248   -7.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6775   -7.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6681   -8.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4444   -6.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4305   -9.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182   -8.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313   -7.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0317   -6.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4173   -9.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3051   -7.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  6  0  0  0
  9 20  1  6  0  0  0
  7 21  1  1  0  0  0
 15 22  2  0  0  0  0
  6 23  2  0  0  0  0
  1 24  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0003422

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
LUJVUUWNAPIQQI-QAGGRKNESA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.3927

> <EXACT_MASS>
284.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.470672132424404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,14-dione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.926774492999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.826239116141732

> <JCHEM_PKA_STRONGEST_BASIC>
-5.000703377792103

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.70079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androsta-1,4-diene-3,17-dione

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003422

> <GENERIC_NAME>
Boldione

> <SYNONYMS>
1,4-Androstadiene-3,17-dione; 1-Dehydroandrostenedione; Androsta-1,4-diene-3, 17-dione; androsta-1,4-diene-3,17-dione; Androstadienedione; Androstane-1,4-diene-3, 17-dione; Androstra-1,4-diene-3,17-dione; Boldione

$$$$