25015
  -OEChem-09031810263D

 42 45  0     1  0  0  0  0  0999 V2000
    5.0546   -1.1855    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903   -0.1277    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    0.6846    0.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6617   -0.5724   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    0.8219   -0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9936   -0.3984    0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9535    1.7983    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.1118    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.4429    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.0719    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -1.7576    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.6240   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6724    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -0.3786    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    2.1533   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.8883   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.5539    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    0.9773   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -1.5622   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -0.2319   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.5889    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    0.9190   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.6574    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    2.6435    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.1816   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    1.3240   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.4828    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    2.9752   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.0508    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.7123    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.6568   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    0.2373   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -1.5229   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -2.5808    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    2.3422   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    3.0164    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -2.1166    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -2.5184    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -1.5079    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.9263   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -2.3396    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -1.7706   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
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 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
MEHHPFQKXOUFFV-OWSLCNJRSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25611716116966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.2542172149999997

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.35777045356377

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3995022476195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8926563750369646

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.65469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trenbolone

> <JCHEM_VEBER_RULE>
1

$$$$