
 CHEMBL295122

 68 72  0  0  0  0  0  0  0  0999 V2000
   10.7764   -4.6390    4.3554 C   0  0  0  0  0
   10.0349   -5.1558    3.1568 C   0  0  0  0  0
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    1.3534   -9.1272   -4.8404 C   0  0  0  0  0
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    0.9687   -7.9076   -2.9115 C   0  0  0  0  0
   10.4485   -7.7848    0.4300 C   0  0  0  0  0
   11.1306   -3.6214    4.1641 H   0  0  0  0  0
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    4.9332   -1.2440   -1.4441 H   0  0  0  0  0
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   11.4885   -8.0036    0.6996 H   0  0  0  0  0
   10.4275   -7.5569   -0.6412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295122

>  <PubChem CID>
44288758

>  <Formula>
C31H33N3O

>  <Molecular Weight>
463.625000

>  <IUPAC Name>
[(2R,4S)-2-benzyl-4-(quinolin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(=O)N2CCC(CC2CC3=CC=CC=C3)NCC4=CC5=CC=CC=C5N=C4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC5=CC=CC=C5N=C4)C

>  <InChI Std. ID>
InChI=1S/C31H33N3O/c1-22-14-23(2)16-27(15-22)31(35)34-13-12-28(19-29(34)18-24-8-4-3-5-9-24)32-20-25-17-26-10-6-7-11-30(26)33-21-25/h3-11,14-17,21,28-29,32H,12-13,18-20H2,1-2H3/t28-,29+/m0/s1

>  <InChI Key>
UISKGTZVONGFBF-URLMMPGGSA-N

