Mrv1572012311520242D          

 28 31  0  0  0  0            999 V2000
    0.3452   -0.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0569   -0.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3735   -0.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3523    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0569   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -1.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0853   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2345   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -0.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  1  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 10 23  1  1  0  0  0
  2 24  1  1  0  0  0
  3 25  1  1  0  0  0
  7 26  1  6  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06412

> <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)=C/O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
ICMWWNHDUZJFDW-DHODBPELSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.841227530732965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5527294793333324

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.86524572678327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.528089057342846

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
94.59689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anadrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06412

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Oxymetholone

> <SYNONYMS>
17β-Hydroxy-2-hydroxymethylidene-17α-methyl-3-androstanone; Oximetolona; Oxymetholon; Oxymétholone; Oxymetholone; Oxymetholonum

> <PRODUCTS>
Anadrol; Anadrol-50; Anapolon 50; Anapolon 50 Tablets 50mg

> <INTERNATIONAL_BRANDS>
Anapolon; Androlic; Hemogenin

$$$$