Marvin  11110811252D          

 25 25  0  0  0  0            999 V2000
   -2.9170   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -2.6223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7358    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.7191    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 20 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  2  23  -1  24   1
M  END
> <ID>
CHEBI:51025

> <NAME>
methixene hydrochloride

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31829

> <SYNONYM>
Methixene hydrochloride hydrate; Methixene HCl; 1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate

> <IUPAC_NAME>
1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate

> <FORMULA>
C20H23NS.HCl.H2O; C20H26ClNOS

> <MASS>
363.94528

> <MONOISOTOPIC_MASS>
363.14236

> <CHARGE>
0

> <SMILES>
[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1

> <INCHI>
InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2

> <INCHIKEY>
RAOHHYUBMJLHNC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7081-40-5

> <CHEMIDPLUS>
7081-40-5

> <DRUGBANK_ACCESSION>
DB00340

> <KEGG_DRUG_ACCESSION>
D01871

$$$$