12454
  -OEChem-08281818253D

 52 55  0     0  0  0  0  0  0999 V2000
    5.2475    3.9870    1.3593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.5702   -1.4040 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070   -0.2517    0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    0.6648   -0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    0.8113   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    0.5624    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.4832   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -0.0080    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    0.9115   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    1.2126   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672    0.2652   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.2914    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5875    0.2702    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.8273    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.0496    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.6822    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -1.4284    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.0136   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -2.2454   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.9110    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -2.0401    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    0.5964   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -3.6409   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    2.4789    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -3.4298    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    1.8246   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -4.2289    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    1.5392    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.1335    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4978   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    2.5229   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.0499    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861   -0.0117    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.5775   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   -0.0699   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.2244   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.2963   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833   -0.7514   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6008    0.8712   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.2588    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692   -0.6876   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6502    1.2852    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -0.3610    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.9090    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418   -1.1642    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    2.4298    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -1.4837    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.0991   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -4.2867   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -3.8876    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    2.2547   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -5.3103    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
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 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13841

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WFPIAZLQTJBIFN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$