Mrv1572004161622392D          

 22 24  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    2.1434    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002385

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCN(C)C)=C1\C2=CC=CC=C2SC2=C1C=C(Cl)C=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/b14-7+

> <INCHI_KEY>
WSPOMRSOLSGNFJ-VGOFMYFVSA-N

> <FORMULA>
C18H18ClNS

> <MOLECULAR_WEIGHT>
315.86

> <EXACT_MASS>
315.0848485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15218887704019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(9E)-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>
104.65789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tardan

> <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; Human Neurotoxin

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