Mrv0541 02241221592D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00642

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
VPLAJGAMHNQZIY-ZBRFXRBCSA-N

> <FORMULA>
C18H24O8S2

> <MOLECULAR_WEIGHT>
432.508

> <EXACT_MASS>
432.091259124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999999992928775

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24446145045213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
3.3251737500000007

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.230682297387291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.923712029108173

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
99.88829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00642

> <NAME>
17-Beta-Estradiol-3,17-beta-sulfate

> <UNII>
SF3WLQ8DVX

$$$$