Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
   15.8750   -7.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3807   -6.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8295   -4.4597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8295   -5.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1152   -5.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4007   -5.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6100   -4.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1152   -4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6501   -5.7028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6100   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4007   -4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0915   -4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284   -6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6435   -6.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3876   -6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8856   -5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6564   -4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035   -5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8719   -7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967   -6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8993   -6.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1255   -4.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4224   -6.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8663   -3.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4300   -4.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9168   -3.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  6  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  7 24  1  1  0  0  0
  7 25  1  6  0  0  0
  3 26  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0006027

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

> <INCHI_KEY>
RXXBBHGCAXVBES-XMUHMHRVSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71217252944716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.127342284666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.313190913539229

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280912870485565

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.0354

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymesterone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006027

> <GENERIC_NAME>
Oxymesterone

> <SYNONYMS>
(17b)- 4,17b-dihydroxy-17-methyl-Androst-4-en-3-one; 4,17b-dihydroxy-17-methyl-Androst-4-en-3-one; 4,17b-Dihydroxy-17-methylandrost-4-en-3-one; 4,17b-Dihydroxy-17a-methylandrost-4-en-3-one; 4-Hydroxy-17-methyltestosterone; 4-Hydroxy-17a-methyltestosterone; Anamidol; Aranabol; Oranabol; Oxymestrone; Theranabol

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