
 CHEMBL75436

 86 89  0  0  0  0  0  0  0  0999 V2000
    3.3983   -1.8928    0.5361 C   0  0  0  0  0
    3.6733   -0.9231   -0.4684 O   0  0  0  0  0
    4.4460    0.0941    0.1036 N   0  0  0  0  0
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    6.7718    4.0158    1.4614 H   0  0  0  0  0
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    5.5334    3.6843    4.9615 H   0  0  0  0  0
    7.9622    3.1404    4.9000 H   0  0  0  0  0
    8.0549    3.5294    3.2162 H   0  0  0  0  0
    7.3136    7.1484    3.7439 H   0  0  0  0  0
    7.6778    5.9878    2.4959 H   0  0  0  0  0
    5.1404    6.0849    4.2068 H   0  0  0  0  0
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    6.4962    5.4086    6.0752 H   0  0  0  0  0
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   12.3997    8.2464    6.0010 H   0  0  0  0  0
   13.9177    7.2085    8.1648 H   0  0  0  0  0
    7.2364    3.3749   -2.0497 H   0  0  0  0  0
    9.4548    0.1004    0.9525 H   0  0  0  0  0
    7.0540    0.5332    1.1976 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL75436

>  <PubChem CID>
9987474

>  <Formula>
C32H38Cl2F6N4O4

>  <Molecular Weight>
727.570000

>  <IUPAC Name>
2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CON=C(COCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(CCN2CCN(CC2)CC(=O)N3CCC(C3)CO)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CO/N=C(\COCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)/C(CCN2CCN(CC2)CC(=O)N3CC[C@@H](C3)CO)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C32H38Cl2F6N4O4/c1-47-41-29(20-48-19-22-12-24(31(35,36)37)15-25(13-22)32(38,39)40)26(23-2-3-27(33)28(34)14-23)5-6-42-8-10-43(11-9-42)17-30(46)44-7-4-21(16-44)18-45/h2-3,12-15,21,26,45H,4-11,16-20H2,1H3/b41-29+/t21-,26?/m0/s1

>  <InChI Key>
AIAQAZVHKNKTDU-PDQPOBEUSA-N

