421
  Mrv1909 05061916132D          

 31 35  0  0  1  0            999 V2000
    3.0788   -0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5392   -1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2537    0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.7421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9360   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  8  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 15 30  1  1  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
  1 31  1  0  0  0  0
 26  4  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02484

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=C[C@H](O)CC[C@]12C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,15-18,20,24H,4-11,13H2,1-3H3/t15-,16+,17+,18-,20-,21+,22+,23-/m1/s1

> <INCHI_KEY>
DIYKBOABTLXNQD-IFXPONGKSA-N

> <FORMULA>
C23H34O3S

> <MOLECULAR_WEIGHT>
390.58

> <EXACT_MASS>
390.222866129

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.364883935643014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,4R,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.7718177423333343

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504393113090664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7033765093856907

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.58489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,4R,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02484

> <NAME>
3alpha-hydroxythiomethylspironolactone

$$$$