66359
  -OEChem-09031810273D

 47 50  0     1  0  0  0  0  0999 V2000
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    5.4520   -0.0053   -1.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    0.4838   -0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -0.8441   -0.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8194    0.2148    0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4275   -0.9698    0.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0459    0.1058   -0.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8394   -2.0492   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -1.4149   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.3897    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -2.1226   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.5190    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.0868    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.5716    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.4602    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.0676    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -0.7591    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    1.7461    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -0.7554   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    1.7106   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.5410   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    0.4889   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    1.1771    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.5154   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -1.1867    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.6080   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -2.7231   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.6319    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8559    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.6216   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -3.0832    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -2.0662   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.4424    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.1009    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -1.0487    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.6829    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    2.5582    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.1670    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -2.9216    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    1.8989    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.6282    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -1.6644   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.6958   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    2.6019   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689    0.6811    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.2424    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    1.0672   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CCC4=C3C=C[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
CMRJPMODSSEAPL-FYQPLNBISA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53375229317909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.6953426253333332

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.39949824302498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.78881118981483

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
90.80619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trenbolone acetate

> <JCHEM_VEBER_RULE>
0

$$$$