Mrv1572010261511142D          

 26 29  0  0  0  0            999 V2000
   -1.6414    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0846    0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5666   -0.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9616   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    0.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2558    1.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1415   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    0.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  1  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 13 25  1  6  0  0  0
 15 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01540

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-9-7-12-11-5-6-16(20)17(21)14(11)4-3-13(12)15(18)8-10-19(18,2)22/h11-13,15,21-22H,3-10H2,1-2H3/t11-,12-,13-,15+,18+,19+/m1/s1

> <INCHI_KEY>
CLNUZOCYKSHICX-FAHHUNKHSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.021983448173685

> <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-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.8272951646666664

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329640933545132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280911456575724

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.56029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01540

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
17alpha-methyl-4-hydroxynandrolone

> <SYNONYMS>
17α-Methyl-4-hydroxynandrolone; 4-Hydroxy-19-normethyltestosterone

$$$$