Mrv0541 02251208082D          

 25 28  0  0  1  0            999 V2000
   15.3146  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7834  -11.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3709  -12.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459  -12.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1334  -11.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459  -10.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1334   -9.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084   -9.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8959  -10.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709  -10.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584  -11.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8334  -11.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209  -10.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353  -10.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7064  -11.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -9.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709  -12.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584  -12.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8959  -12.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084  -11.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3709  -10.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9229  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6766  -10.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5904  -11.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2034  -11.7943    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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  CHG  1  14  -1
M  END
> <DATABASE_ID>
DBMET00615

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(O)C(OS([O-])(=O)=O)=C4)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/p-1/t11?,12?,14?,18-/m0/s1

> <INCHI_KEY>
DTMWSKSAMRZGQH-PEDDLLMLSA-M

> <FORMULA>
C18H21O6S

> <MOLECULAR_WEIGHT>
365.421

> <EXACT_MASS>
365.105884094

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002834195467898

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10801873588422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11aS)-8-hydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
4.180150366000001

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.547445172532823

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9028893074543571

> <JCHEM_PKA_STRONGEST_BASIC>
-4.376507922696353

> <JCHEM_POLAR_SURFACE_AREA>
103.73000000000002

> <JCHEM_REFRACTIVITY>
89.93339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00615

> <NAME>
2-Hydroxyestrone sulfate

$$$$