Mrv1652310211601422D          

 32 33  0  0  1  0            999 V2000
    4.8946    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1331   -4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -5.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -4.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9285   -4.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7131   -4.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3262   -5.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1109   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240   -5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524   -6.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -6.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -3.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  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 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12708

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)COC2=CC=CC=C2)[C@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

> <INCHI_KEY>
UQZVCDCIMBLVNR-TWYODKAFSA-N

> <FORMULA>
C23H31NO7S

> <MOLECULAR_WEIGHT>
465.56

> <EXACT_MASS>
465.182123516

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36157849315562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulfonylhept-5-enamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3329879033333332

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.986937551537313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.081759103411116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9349817046315865

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
121.9008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulprostone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12708

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sulprostone

> <SYNONYMS>
Sulprostone

$$$$