Mrv1909 02072021112D          

 27 30  0  0  0  0            999 V2000
    2.9986   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -0.3687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4995    0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7850   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2139    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2139   -0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20  1  1  0  0  0  0
 14 16  1  0  0  0  0
 14  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
  5  1  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 27  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  6  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04574

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04574

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estrone sulfate

> <SYNONYMS>
Estra-1,3,5 (10)-triene-17-one-3-yl-sulfate; Estrone 3-sulfate; Estrone bisulfate; Estrone hemisulfate; Estrone hydrogen sulfate; Estrone sulphate; Estrone-3-sulphate; Estrone, hydrogen sulfate

> <PRODUCTS>
Eemt D.S.; Eemt H.S.; Esterified Estrogens and Methyltestosterone; Estropipate; Ogen; Ogen .625; Ogen 1.25; Ogen 2.5

> <INTERNATIONAL_BRANDS>
ORTHO-EST

> <SALTS>
Estrone sodium sulfate; Estropipate; Potassium estrone sulfate

$$$$