28145931
  -OEChem-10051722103D

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   -6.3484    0.8879   -2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.0223    1.2964 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.1143    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1863    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.2430    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.3469    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    1.0139    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    0.1523    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.2958   -0.4520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5607    0.9954    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.8300   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -1.6635   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    1.1943   -1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    1.4977    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.8442    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -2.7363   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    2.2264   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.5298    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -3.0979    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -3.9900   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    1.0821   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    2.8941   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -4.1708   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    0.2893   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.2472    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -2.0801    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.9853    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    1.5044    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    2.0405    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.1803    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -1.6394   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.8389   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    1.9470    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -0.8483    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.6015    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.2554   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955    1.1117    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    1.9990    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    0.6816   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    1.2287    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.0448    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -2.6118   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    2.4994   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    3.0389    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.2403    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -4.8248   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    1.2200    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6578    2.0626   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -5.1471   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB06282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1

> <INCHI_KEY>
ZKLPARSLTMPFCP-OAQYLSRUSA-N

> <FORMULA>
C21H25ClN2O3

> <MOLECULAR_WEIGHT>
388.89

> <EXACT_MASS>
388.1553704

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92784762936668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.873692830850812

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.590379295502369

> <JCHEM_PKA_STRONGEST_BASIC>
7.420029873530935

> <JCHEM_POLAR_SURFACE_AREA>
53.01

> <JCHEM_REFRACTIVITY>
106.86649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-cetirizine

> <JCHEM_VEBER_RULE>
0

$$$$