Mrv1902 03201903552D          

 34 37  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -1.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 18 26  1  0  0  0  0
 24 27  3  0  0  0  0
  7 28  2  0  0  0  0
 21 22  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 29  1  0  0  0  0
 29 32  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02306

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCC(OS(=O)(=O)C(C)C)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4S/c1-6-24-15-17(5)23-20-11-9-19(29-30(27,28)16(3)4)14-18(20)8-10-21(23)22(24)12-13-25(24,26)7-2/h2,14,16,19-23,26H,5-6,8-13,15H2,1,3-4H3/t19?,20-,21-,22-,23+,24-,25-/m0/s1

> <INCHI_KEY>
XPFFKJZMWPWGPI-PKNGDCBJSA-N

> <FORMULA>
C25H36O4S

> <MOLECULAR_WEIGHT>
432.62

> <EXACT_MASS>
432.233430813

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.118894380825374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl propane-2-sulfonate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.2037570366666674

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993504322234934

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4894412094544396

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
119.41649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H-cyclopenta[a]phenanthren-7-yl propane-2-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02306

> <NAME>
Etonogestrel sulfate

$$$$