Mrv1718001051816362D          

 28 29  0  0  0  0            999 V2000
   -6.9769    1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -1.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0489    0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 11 19  1  0  0  0  0
  4 20  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002609

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.OC1CN(CCCOCCC2=CC=C3SC=CC3=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
RLUCYBFCLXANSO-BTJKTKAUSA-N

> <FORMULA>
C20H25NO6S

> <MOLECULAR_WEIGHT>
407.48

> <EXACT_MASS>
407.140258703

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
33.517184469652705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}azetidin-3-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.2904529296666674

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793803799965335

> <JCHEM_PKA_STRONGEST_BASIC>
7.23700174738234

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
82.5982

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[2-(1-benzothiophen-5-yl)ethoxy]propyl}azetidin-3-ol; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002609

> <NAME>
Edonerpic maleate

> <DRUG_DRUGBANK_ID>
DB05938

> <DRUG_NAME>
Edonerpic

> <CAS_NUMBER>
519187-97-4

> <UNII>
0LB9F7I5P3

$$$$