Mrv1572004091616052D          

 25 28  0  0  0  0            999 V2000
   -0.6410   -0.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6410   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7915   -0.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    0.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5160    1.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2965    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    1.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7870   -1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  1  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  6  0  0  0
 14 17  1  0  0  0  0
 14 21  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01500

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

> <INCHI_KEY>
GXHBCWCMYVTJOW-YGRHGMIBSA-N

> <FORMULA>
C18H26O3

> <MOLECULAR_WEIGHT>
290.403

> <EXACT_MASS>
290.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23175806514739

> <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-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5467184963333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777053019236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.297519156769859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839904615213591

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.92209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-19-nortestosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01500

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Oxabolone

> <SYNONYMS>
4-hydroxy nandrolone; 4-hydroxy-19-nortestosterone

$$$$