Mrv0541 02251208092D          

 25 28  0  0  1  0            999 V2000
   16.8651  -11.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341  -12.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9217  -11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967  -11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -12.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967  -13.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8594  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469  -13.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6220  -13.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095  -13.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095  -12.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845  -12.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9721  -13.1272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575  -12.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6865  -13.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596  -13.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6220  -11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469  -11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8594  -12.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9217  -13.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737  -13.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2273  -13.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1411  -12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7539  -12.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00616

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1

> <INCHI_KEY>
QIJNCQNMZUTUIF-KQWCVQSUSA-N

> <FORMULA>
C18H22O6S

> <MOLECULAR_WEIGHT>
366.429

> <EXACT_MASS>
366.113709126

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002828714585643

> <JCHEM_AVERAGE_POLARIZABILITY>
37.586335443270634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(11aR)-6-hydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
4.180150366000001

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.54828603386483

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8932937951517417

> <JCHEM_PKA_STRONGEST_BASIC>
-4.407725896621301

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

> <JCHEM_REFRACTIVITY>
91.0551

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00616

> <NAME>
4-Hydroxyestrone sulfate

$$$$