
 CHEMBL178447

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.1968    1.0392   -0.7723 C   0  0  0  0  0
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    3.1704   -3.3791    9.5343 Cl  0  0  0  0  0
    5.2040   -0.8686    9.1490 Cl  0  0  0  0  0
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    0.9684   -1.8805    2.1320 H   0  0  0  0  0
    0.5031   -0.7709    3.3628 H   0  0  0  0  0
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    3.3581   -1.1818    2.3395 H   0  0  0  0  0
    4.1166    0.3233    4.0360 H   0  0  0  0  0
    3.5277    1.2837    1.9190 H   0  0  0  0  0
    0.6844    1.6722    3.0120 H   0  0  0  0  0
    1.2286    2.3076    1.5134 H   0  0  0  0  0
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    3.1274    3.6169    2.3757 H   0  0  0  0  0
    4.7855    3.8610    3.8224 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 24  1  0  0  0
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  4 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL178447

>  <PubChem CID>
11466397

>  <Formula>
C28H31Cl2N3O2

>  <Molecular Weight>
512.475000

>  <IUPAC Name>
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1N2CCC(C(C2)CO)CC3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <Isomeric SMILES>
C1CN(C[C@H]([C@H]1CC2=CC(=C(C=C2)Cl)Cl)CO)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31Cl2N3O2/c29-25-5-3-19(15-26(25)30)14-20-7-11-33(17-23(20)18-34)24-8-12-32(13-9-24)28(35)22-4-6-27-21(16-22)2-1-10-31-27/h1-6,10,15-16,20,23-24,34H,7-9,11-14,17-18H2/t20-,23+/m1/s1

>  <InChI Key>
BKSRLDUBSLBPQQ-OFNKIYASSA-N

