82341
  -OEChem-10261720083D

 54 57  0     1  0  0  0  0  0999 V2000
    5.6872    3.1663   -0.7350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.8134    1.4482 S   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0178   -0.5705    0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.9623    1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    1.1639    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    1.0104    0.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    0.2130   -0.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.5661    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825    2.1909   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.0173    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    1.6063   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.7233    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.3352   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.3260   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9324    0.4523   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    0.4677   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.0844   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -0.0630    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.4245    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.1190    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.5793   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.4139   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -0.1946    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -3.4203   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.7985   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -2.7104   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.9095    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.7151   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.2444    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    1.3072    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    3.0398    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.5804   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -0.8678    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534   -0.4022    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    2.4156   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.8630   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    2.5021    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.9452    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    2.7434    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    3.2087   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.8086   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.0418   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461   -0.3522   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    1.2237   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355    0.7358    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -0.8974    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    2.2959   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.7049   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.8691    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -4.2172    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -2.9337   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.0643    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -4.7240   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5508   -0.8739    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
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  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 54  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N2C3=C([H])C([H])=C([H])C([H])=C3S(=O)C3=C2C([H])=C(Cl)C([H])=C3[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

> <INCHI_KEY>
WXJXTMQMAOYROI-UHFFFAOYSA-N

> <FORMULA>
C21H26ClN3O2S

> <MOLECULAR_WEIGHT>
419.97

> <EXACT_MASS>
419.143426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53043573900108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.317875752333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59309781739157

> <JCHEM_PKA_STRONGEST_BASIC>
7.7649623433570705

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
117.4704

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$