160531
  -OEChem-10051722223D

 47 50  0     1  0  0  0  0  0999 V2000
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    5.3346   -0.3066    1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.7379   -0.4069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2369    0.5145    0.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7351    0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7560    0.5257   -0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    0.5721   -0.6260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5939    1.8263   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7218    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.8863    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -2.0355   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.7947   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    0.1314    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.3790    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.6481    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    0.7386   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -1.9387   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.9233   -2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -0.7821   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.0976    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.0248    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.6895   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.3770    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.7390    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.1427   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    2.6391    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    1.6353    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    2.6513    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -2.8221    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.0741   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -2.8388   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -2.3447    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.6715    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -1.7192    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    2.5149    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.0427   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534    1.6502   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.8426   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -0.0802   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -2.8678   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.9403   -2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.8775   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.2358   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -1.7929   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2836   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    0.7133    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.8913    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01456

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQGZFRITSMYKRH-QAGGRKNESA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/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/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
SQGZFRITSMYKRH-QAGGRKNESA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22733880308189

> <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]heptadec-7-ene-5,14-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.569205857

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957810773803896

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.227768270305805

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151182383784818

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.63079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$