Mrv1909 03062023482D          

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   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7860    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 11  9  1  0  0  0  0
  8  9  2  0  0  0  0
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 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01624

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

> <INCHI_KEY>
WFPIAZLQTJBIFN-DVZOWYKESA-N

> <FORMULA>
C22H25ClN2OS

> <MOLECULAR_WEIGHT>
400.965

> <EXACT_MASS>
400.137611829

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9958485843579985

> <JCHEM_AVERAGE_POLARIZABILITY>
45.290122887940285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.22298393

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097839126463

> <JCHEM_PKA_STRONGEST_BASIC>
8.027568302243756

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
127.00030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zuclopenthixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01624

> <SECONDARY_ACCESSION_NUMBERS>
DB08919; DB08920

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zuclopenthixol

> <SYNONYMS>
(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol; Zuclopenthixol; Zuclopenthixolum; Zuclopentixol

> <PRODUCTS>
Clopixol - Tab 10mg; Clopixol - Tab 25mg; Clopixol - Tab 40mg; Clopixol Acuphase - Liq Im 50mg/ml; Clopixol Depot - Liq Im 200mg/ml; Clopixol Depot - Liq Im 500mg/ml; Clopixol Depot 200mg/ml; Clopixol Depot 500mg/ml; Clopixol Tablets 10mg; Clopixol Tablets 25mg; Clopixol Tablets 40mg; Clopixol-acuphase 50mg/ml

> <INTERNATIONAL_BRANDS>
Acuphase; Ciatyl-Z; Cisordinol; Clopixol

> <SALTS>
Zuclopenthixol acetate; Zuclopenthixol decanoate; Zuclopenthixol dihydrochloride

$$$$