Mrv2304 08172319032D          

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    0.5770    0.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0885   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0808    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03697

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](SC)[C@@H](O)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4S/c1-21-8-4-13(24)12-16(21)19(26)20(28-3)18-14(21)5-9-22(2)15(18)6-10-23(22)11-7-17(25)27-23/h12,14-15,18-20,26H,4-11H2,1-3H3/t14-,15-,18+,19-,20-,21+,22-,23+/m0/s1

> <INCHI_KEY>
NWLBSWATTSRBOV-DFSNYPBXSA-N

> <FORMULA>
C23H32O4S

> <MOLECULAR_WEIGHT>
404.57

> <EXACT_MASS>
404.202130684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005603375440990901

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78087503430999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-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'-oxolane]-5',7-dione

> <JCHEM_LOGP>
3.186206353333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.965452999204052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.251306857960571

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
109.97199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-4-(methylsulfanyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-spiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03697

> <NAME>
6-beta-7-alpha-thiomethylspironolactone

> <CAS_NUMBER>
42219-60-3

> <UNII>
4A93WO4Z3G

$$$$