850
  Mrv0541 02231215032D          

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    8.8480   -1.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.5410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9361   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
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  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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  6 16  1  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2913

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

> <INCHI_KEY>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

> <FORMULA>
C21H26ClN3OS

> <MOLECULAR_WEIGHT>
403.969

> <EXACT_MASS>
403.148510866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77499972085428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.6920178093333327

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118515542

> <JCHEM_PKA_STRONGEST_BASIC>
8.210900734200099

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
116.09870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perphenazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2913

> <NAME>
Perphenazine

> <CAS>
58-39-9

> <SYNONYMS>
2-(4-[3-(2-chloro-10H-Phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol; 2-chloro-10-(3-(4-(2-Hydroxyethyl)piperazin-1-yl)propyl)phenothiazine; 4-[3-(2-chloro-10H-Phenothiazin-10-yl)propyl]-1-piperazineethanol; 4-[3-(2-Chlorophenothiazin-10-yl)propyl]-1-piperazineethanol; Chlorperphenazine; Chlorpiprazine; Decentan; Emesinal; Etaperazin; Etaperazine; Ethaperazine; Fentazin; gamma-(4-(beta-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine; Perfenazina; Perfenazine; Perphenan; Perphenazin; Perphénazine; Perphenazinum; PZC; Trilafon; Trilifan

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

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