Mrv1652308282121362D          

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    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3427   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7846    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0242240

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCCCC1N1CCCC1)C(=O)CC1=C2C=CSC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3

> <INCHI_KEY>
SYHJZCCNQDFHJQ-UHFFFAOYSA-N

> <FORMULA>
C21H28N2OS

> <MOLECULAR_WEIGHT>
356.53

> <EXACT_MASS>
356.192234704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14269076619551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-benzothiophen-4-yl)-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]acetamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.9663393449999997

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.644835192469008

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.96480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-benzothiophen-4-yl)-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]acetamide

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0242240

> <GENERIC_NAME>
(+)-2-(Benzothiophen-4-yl)-N-methyl-N-((1R,2R)-2-pyrrolidin-1-ylcyclohexyl)acetamide

$$$$