421
  Mrv0541 02231214402D          

 33 37  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
    2.3501    0.9190    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
    4.5261    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   -3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    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    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2138    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  9  2  1  1  0  0  0
  2 24  1  0  0  0  0
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  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
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 13 22  1  1  0  0  0
 16 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
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 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4753

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
LXMSZDCAJNLERA-ZHYRCANASA-N

> <FORMULA>
C24H32O4S

> <MOLECULAR_WEIGHT>
416.573

> <EXACT_MASS>
416.202130202

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03434296313123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.6367545773333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.00608572652376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881649136089588

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
113.50429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spironolactone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4753

> <NAME>
Spironolactone

> <CAS>
52-01-7

> <SYNONYMS>
Aldactone; Espironolactona; Osyrol; Spiresis; Spiretic; Spiroctan; Spironolactonum; Spironolattone; Uractone; Verospiron; Xenalon

> <TYPES>
Organic Compound; Ether; Ester; Drug; Diuretic; Metabolite; Synthetic Compound; Mineralocorticoid Receptor Antagonist

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