Mrv0541 08221314242D          

 23 25  0  0  0  0            999 V2000
   -0.9743    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2598    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -1.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000602

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NS.ClH/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

> <INCHI_KEY>
RSXZRFHNNTTWCB-UHFFFAOYSA-N

> <FORMULA>
C20H24ClNS

> <MOLECULAR_WEIGHT>
345.929

> <EXACT_MASS>
345.13179817

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954567220073742

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46244900223324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[(9H-thioxanthen-9-yl)methyl]piperidine hydrochloride

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.064776443

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.340653072499961

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
97.16839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000602

> <NAME>
Metixene hydrochloride

> <DRUG_DRUGBANK_ID>
DB00340

> <DRUG_NAME>
Metixene

> <CAS_NUMBER>
7081-40-5

> <UNII>
FRK5BSL54S

$$$$