Mrv1718001121815192D          

 26 29  0  0  0  0            999 V2000
    2.9514    1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.8628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4995    0.0413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7863   -0.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0732    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6781   -0.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2828    1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7863    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.2385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7603    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  6  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01572

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
JRNSSSJKIGAFCT-YDSAWKJFSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72707369181495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aS,9aR,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.6896577906666677

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280733046100229

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.3346

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl-1-testosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01572

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Methyl-1-testosterone

> <SYNONYMS>
(+)-Methyl-1-testosterone; (5α,17β)-17-Hydroxy-17-methylandrost-1-en-3-one; 17alpha-Methyl-17beta-hydroxy-5alpha-androst-1-en-3-one; 17alpha-Methyl-17beta-hydroxy-delta1-5alpha-androsten-3-one; 17beta-Hydroxy-17alpha-methyl-5alpha-androst-1-ene-3-one

$$$$