Mrv1718009181800502D          

 27 30  0  0  0  0            999 V2000
   -1.6537    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    0.7209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1879    0.3010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1982    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    1.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9046    0.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6885    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9636    2.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.7429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -2.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  1  0  0  0
  8 10  1  0  0  0  0
 13 19  1  1  0  0  0
  9 10  1  0  0  0  0
 10 20  1  1  0  0  0
  5  4  2  0  0  0  0
  9 21  1  6  0  0  0
  4  1  1  0  0  0  0
 14 22  1  6  0  0  0
  5  6  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 12  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  1  0  0  0  0
 24 26  2  0  0  0  0
 13 11  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06597

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(N)(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
YXYXCSOJKUAPJI-ZBRFXRBCSA-N

> <FORMULA>
C18H25NO4S

> <MOLECULAR_WEIGHT>
351.46

> <EXACT_MASS>
351.150429463

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.205507192078514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.695312035000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851227423810865

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839939519717076

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
91.43189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06597

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Estradiol sulfamate

> <SYNONYMS>
Estradiol 3-sulfamate; Estradiol-3-O-Sulfamate

$$$$