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
    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
  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
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  1  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 20  1  0  0  0  0
 16 33  1  1  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00421

> <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=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_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1763355888023541e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02773990167765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.6367545773333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.88691840145282

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00421

> <SECONDARY_ACCESSION_NUMBERS>
APRD01234

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spironolactone

> <SYNONYMS>
Espironolactona; Spironolactone; Spironolactonum; Spironolattone

> <PRODUCTS>
011054 Niacinamide 4% / Spironolactone 5%; 011218 Niacinamide 2% / Spironolactone 5% / Tretinoin 0.025%; 011220 Niacinamide 2% / Spironolactone 5% / Tretinoin 0.05%; 011503 Dapsone 6% / Niacinamide 2% / Spironolactone 5%; Aldactazide; Aldactazide 25; Aldactazide 50; Aldactone; Aldactone 100 mg; Aldactone 25 mg; Apo-spirozide Tab; Benzoyl Peroxide 5% / Clindamycin 1% / Niacinamide 2% / Spironolactone 2%; Benzoyl Peroxide 5% / Clindamycin 1% / Niacinamide 2% / Spironolactone 2% / Tretinoin 0.025%; Benzoyl Peroxide 5% / Clindamycin 1% / Niacinamide 2% / Spironolactone 2% / Tretinoin 0.05%; CaroSpir; Clindamycin 1% / Niacinamide 4% / Spironolactone 2% / Tretinoin 0.025%; Dapsone 6% / Niacinamide 2% / Spironolactone 5%; Dapsone 8.5% / Niacinamide 2% / Spironolactone 5%; Jamp Spironolactone; Mint-spironolactone; Niacinamide 2% / Spironolactone 5% / Tretinoin 0.025%; Niacinamide 2% / Spironolactone 5% / Tretinoin 0.05%; Niacinamide 4% / Spironolactone 5%; Ntp-spironolactone; Qaialdo; Spironolactone; Spironolactone and Hydrochlorothiazide; Teva-spironolactone; Teva-spironolactone/hctz

> <INTERNATIONAL_BRANDS>
Osyrol; Spiresis; Spiretic; Spiroctan; Uractone; Verospiron; Xenalon

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