Mrv1718008281818252D          

 28 31  0  0  0  0            999 V2000
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.0716   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 14 27  1  0  0  0  0
 15 28  1  4  0  0  0
M  END
> <DATABASE_ID>
DB13841

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CCN1CCN(CCO)CC1)=C1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

> <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

> <INCHI_KEY>
WFPIAZLQTJBIFN-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN2OS

> <MOLECULAR_WEIGHT>
400.97

> <EXACT_MASS>
400.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29350965956634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097839126461

> <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>
clopenthixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clopenthixol

> <SYNONYMS>
4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol; 4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol; Chlorpenthixol; Clopenthixol; Clopenthixolum; Clopentixol; Sordinol

$$$$