3001028
  -OEChem-02072016113D

 46 49  0     1  0  0  0  0  0999 V2000
    5.4962   -0.1717    0.7514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -1.2741    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.0692   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489    0.1809    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.8000    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.5892    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    0.6662   -0.1808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117   -0.6512    0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6769    0.7969   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9911   -0.3689   -0.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1123   -1.8050   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.7333    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -1.7482   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    2.1283   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -0.3987    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    1.0890    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -0.8388    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.2590   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.2407   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.9884   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.3702   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.0815   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.2620   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.0374   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.6527   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.7275    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -0.2441   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -1.7724   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -2.7695    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    2.6765   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    1.9487    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -2.0188    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -2.5296   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    2.9763   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784    2.2011   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    1.3390   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756    1.3671    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.8783    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.0426    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.7778    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    2.4700    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    3.0833   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -2.3429   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    2.0399   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -2.1408   -1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -0.2230   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
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 17 39  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JKKFKPJIXZFSSB-CBZIJGRNSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <FORMULA>
C18H22O5S

> <MOLECULAR_WEIGHT>
350.429

> <EXACT_MASS>
350.118794504

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9824489813747022

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61421093200748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945283

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099833

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
89.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

$$$$