Mrv1718001051816322D          

 20 22  0  0  0  0            999 V2000
   -1.2302   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592   -0.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    1.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05938

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CN(CCCOCCC2=CC3=C(SC=C3)C=C2)C1

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

> <INCHI_KEY>
HQNACSFBDBYLJP-UHFFFAOYSA-N

> <FORMULA>
C16H21NO2S

> <MOLECULAR_WEIGHT>
291.41

> <EXACT_MASS>
291.129300094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.499406516949705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
7

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05938

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edonerpic

> <SYNONYMS>
Edonerpic

> <SALTS>
Edonerpic maleate

$$$$