Mrv1718001281811332D          

 30 33  0  0  0  0            999 V2000
   -2.1447   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -1.3411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4302   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.3411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0011   -0.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4278   -0.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4278   -0.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7132    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1423    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  2  0  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06780

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

> <INCHI_KEY>
VPGRYOFKCNULNK-ACXQXYJUSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.134763674284166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.7724817650000015

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.543867993797782

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16910642786269

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814372966678671

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
103.55899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxycorticosterone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06780

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desoxycorticosterone acetate

> <SYNONYMS>
11-deoxycorticosterone acetate; Deoxycorticosterone acetate; Desoxycorticosterone acetate; Desoxycorticosterone-21-acetate; Desoxycortone acetate; DOCA

$$$$