Mrv1572010221516242D          

 22 24  0  0  0  0            999 V2000
    0.0414    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    1.8491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.8141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  7 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
  6 15  2  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09225

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCOC1=CC2=CC=CC=C2SC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

> <INCHI_KEY>
HDOZVRUNCMBHFH-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNOS

> <MOLECULAR_WEIGHT>
331.86

> <EXACT_MASS>
331.0797631

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2053373032629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-({6-chloro-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-9-yl}oxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.5105601879999995

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.92264646745926

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
97.6063

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound-4

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09225

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Zotepine

> <SYNONYMS>
Zotepina; Zotepine

> <INTERNATIONAL_BRANDS>
Losizopilon; Zoleptil

$$$$