Mrv1909 02072021132D          

 28 30  0  0  0  0            999 V2000
   -3.5768    0.5163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0528   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -0.3686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5536    0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8391   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2680    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2680   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.7995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.2119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21  2  1  0  0  0  0
 15 17  1  0  0  0  0
 15  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
  6  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 28  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
M  CHG  2   1   1  25  -1
M  END
> <DATABASE_ID>
DBSALT002492

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[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.Na/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);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1

> <INCHI_KEY>
VUCAHVBMSFIGAI-ZFINNJDLSA-M

> <FORMULA>
C18H21NaO5S

> <MOLECULAR_WEIGHT>
372.411

> <EXACT_MASS>
372.100739147

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999998213544

> <JCHEM_AVERAGE_POLARIZABILITY>
36.34254952861765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.92

> <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>
83.5

> <JCHEM_REFRACTIVITY>
87.95249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002492

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002565

> <NAME>
Estrone sodium sulfate

> <DRUG_DRUGBANK_ID>
DB04574

> <DRUG_NAME>
Estrone sulfate

> <CAS_NUMBER>
438-67-5

> <UNII>
6K6FDA543A

$$$$