Mrv1909 03062023482D          

 29 30  0  0  0  0            999 V2000
    5.1260   -1.1383    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -2.7817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -2.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -0.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -1.3111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000546

> <DATABASE_NAME>
drugbank

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

> <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_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9142237475780179

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29108315528093

> <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_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>
127.00029999999995

> <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>
DBSALT000546

> <NAME>
Zuclopenthixol dihydrochloride

> <DRUG_DRUGBANK_ID>
DB01624

> <DRUG_NAME>
Zuclopenthixol

> <CAS_NUMBER>
58045-23-1

> <UNII>
7042692VYN

$$$$