Mrv0541 08261312332D          

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    3.4448    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM018253

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2OS.2ClH/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;2*1H/b18-5-;;

> <INCHI_KEY>
LPWNZMIBFHMYMX-MHKBYHAFSA-N

> <FORMULA>
C22H27Cl3N2OS

> <MOLECULAR_WEIGHT>
473.887

> <EXACT_MASS>
472.090967307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57769915409949

> <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 dihydrochloride

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.22298393

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59309817131956

> <JCHEM_PKA_STRONGEST_BASIC>
8.427567970053593

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
127.00029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zuclopenthixol dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zuclopenthixol dihydrochloride

> <CAS>
58045-23-1

$$$$