57050
  -OEChem-10051722423D

 48 51  0     1  0  0  0  0  0999 V2000
    4.8644   -1.0742    1.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.6281    1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.8190   -0.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0676    0.7623    0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2100   -0.3193    0.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7825   -0.5843    0.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6283   -0.3099   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5128   -1.6925    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.6619    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    2.2036   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    1.8055   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -0.2497    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    1.1214   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    1.2444    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.2530   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.9468   -1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.3621   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -0.5578   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    1.4123    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -1.0410    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -2.8054   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    0.3553    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.6530   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    0.8706    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.0733    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -2.1224   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -2.3836    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.4849    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -2.6480    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.9653   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    2.4754    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    2.7980    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    1.8992   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    1.6107    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    1.4681    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    2.1997   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669    3.2291   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.2039   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -1.8995   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.0548   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.1706   -2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -1.5393   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.5133   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    2.4356    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -1.7931    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -2.9060   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -3.4698    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -3.1968   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1

> <INCHI_KEY>
PEPMWUSGRKINHX-TXTPUJOMSA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41833591490076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.170135764666667

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.788931091878755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.861067786629115

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
88.98279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione

> <JCHEM_VEBER_RULE>
1

$$$$