Mrv0541 08261312332D          

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M  END
> <DATABASE_ID>
DBSALT000787

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCN1CCN(CCOC(=O)CCCCCCCCC)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

> <INCHI_KEY>
QRUAPADZILXULG-WKIKZPBSSA-N

> <FORMULA>
C32H43ClN2O2S

> <MOLECULAR_WEIGHT>
555.214

> <EXACT_MASS>
554.273377027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.858893366272806

> <JCHEM_AVERAGE_POLARIZABILITY>
65.73013031767877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
8.476625842333334

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.838266026131491

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
172.98569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000787

> <NAME>
Zuclopenthixol decanoate

> <DRUG_DRUGBANK_ID>
DB01624

> <DRUG_NAME>
Zuclopenthixol

> <CAS_NUMBER>
64053-00-5

> <UNII>
TSS9KIZ5OG

$$$$