Mrv0541 07221312492D          

 30 36  0  0  0  0            999 V2000
   -4.0955    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    0.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6666   -0.5598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521   -0.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9521    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2376    1.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0319    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4530    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245   -0.5598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    4.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9370    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 18 23  2  0  0  0  0
  7 24  1  1  0  0  0
  8 24  1  1  0  0  0
 15 25  1  1  0  0  0
 16 25  1  1  0  0  0
 22 26  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
  6 29  1  1  0  0  0
 13 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00741

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1

> <INCHI_KEY>
ZHIWICDXDMTIEM-AAQOLUSRSA-N

> <FORMULA>
C24H34O5S

> <MOLECULAR_WEIGHT>
434.589

> <EXACT_MASS>
434.212694888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999815278545

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70187850621505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolane]-7-sulfonic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
3.067676834000001

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7334824446984086

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053341342076373

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
110.39639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00741

> <NAME>
4,5-dihydro-drospirenone-3-sulfate

$$$$