
 CHEMBL553554

 84 87  0  0  0  0  0  0  0  0999 V2000
    9.7235    5.5076   -3.0733 C   0  0  0  0  0
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    6.0505    6.6333   -1.2717 H   0  0  0  0  0
    3.1991    9.0403   -1.1388 H   0  0  0  0  0
    4.8590    8.6858   -0.5617 H   0  0  0  0  0
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    1.3609    7.0394    2.0277 H   0  0  0  0  0
    2.4660    5.8738    3.9290 H   0  0  0  0  0
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    6.0078    8.3549    3.2382 H   0  0  0  0  0
    5.4987    7.1928    1.9808 H   0  0  0  0  0
    3.8579    9.6033    2.9344 H   0  0  0  0  0
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    5.0617    3.1789    6.5523 H   0  0  0  0  0
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    3.0754    8.2174   -4.6559 H   0  0  0  0  0
    7.4345   10.4325   -3.8322 H   0  0  0  0  0
    6.5448    8.8853   -2.1540 H   0  0  0  0  0
   -3.5293    2.6900   -2.2522 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL553554

>  <PubChem CID>
45260984

>  <Formula>
C33H39Cl3N4O5

>  <Molecular Weight>
678.048000

>  <IUPAC Name>
1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-pyridin-4-ylpiperidine-4-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl.Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O5.ClH/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23;/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41);1H/t32-;/m0./s1

>  <InChI Key>
OTQFOJBMLWXTIA-UCRKPPETSA-N

