Mrv0541 01191410032D          

 22 24  0  0  0  0            999 V2000
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    8.3146  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -11.7577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160  -10.1076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4581   -9.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   -7.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   -6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   -8.8701    0.0000 H   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
  6  5  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  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 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
 19 21  1  0  0  0  0
 16 22  1  4  0  0  0
M  END
> <DATABASE_ID>
T3D3031

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3

> <INCHI_KEY>
WSPOMRSOLSGNFJ-UHFFFAOYSA-N

> <FORMULA>
C18H18ClNS

> <MOLECULAR_WEIGHT>
315.86

> <EXACT_MASS>
315.084847978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.851375481735936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]dimethylamine

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738430992246

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.65789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3031

> <NAME>
Chlorprothixene

> <CAS>
113-59-7

> <SYNONYMS>
alpha-Chlorprothixene; Chloroprothixene; Chlorprothixen; Chlorprothixine; Chlorprotixen; Chlorprotixene; Chlorprotixine; Chlothixen; Cis-Chlorprothixene; Clothixen; Cloxan; Taractan

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

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