Mrv0541 02231214342D          
 
 28 30  0  0  1  0            999 V2000
   13.2000  -16.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -17.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438  -16.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -17.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -16.7063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3450  -16.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7888  -16.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7888  -15.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0463  -15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -15.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988  -17.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975  -17.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550  -17.1188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2100  -16.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -18.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -15.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7888  -14.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -17.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7888  -17.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177  -16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177  -15.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032  -15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032  -14.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -17.1188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  17  -1  28   1
M  END
> <DRUGBANK_ID>
DB00286

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Conjugated Estrogens

> <SYNONYMS>
Estrogens; Estrone Estrone Hydrogen Sulfate; Estrone Hydrogen Sulfate; Estrone Sodium Sulfate; Estrone Sulfate; Estrone Sulfate Sodium; Estrone Sulphate; Estrone-sulfate; Oestrone Sulphate; Sodium Estrone Sulfate

> <BRANDS>
Conestoral; Evex; Hyhorin; Morestin; Par Estro; Premarin; Premarin tabs; Premarin Vaginal; Prempro; Prempro/Premphase

> <CHEMICAL_FORMULA>
C18H21NaO5S

> <MOLECULAR_WEIGHT>
372.411

> <EXACT_MASS>
372.100739147

> <IUPAC_NAME>
sodium (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfate

> <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>
InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M

> <SMILES>
[Na+].C[C@]12CC[C@H]3[C@@H](CCC4=CC(OS([O-])(=O)=O)=CC=C34)[C@@H]1CCC2=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_ACIDIC_PKA>
19.96

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.83

> <ALOGPS_LOGS>
-4.9

> <JCHEM_POLARIZABILITY>
36.47

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
87.95

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

$$$$