
 CHEMBL3692763

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.2747    1.3488   -2.5525 C   0  0  0  0  0
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    5.2032   -6.9915   -0.3592 C   0  0  0  0  0
    5.7714   -6.1327    0.3093 O   0  0  0  0  0
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    8.6278  -10.7866    2.0986 C   0  0  0  0  0
    8.7531   -9.4009    1.9203 C   0  0  0  0  0
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    6.3733   -9.2085    1.7595 C   0  0  0  0  0
    2.8574   -9.7113    1.2712 O   0  0  0  0  0
    0.4427    0.6314   -3.3592 H   0  0  0  0  0
    0.6663    2.3095   -2.9066 H   0  0  0  0  0
   -0.7995    1.4745   -2.3841 H   0  0  0  0  0
    2.8490    0.1171    1.9462 H   0  0  0  0  0
    2.1956    2.4882    1.5108 H   0  0  0  0  0
    0.9662    3.0011   -0.5801 H   0  0  0  0  0
    3.1324   -2.2238   -1.3990 H   0  0  0  0  0
   -1.0387   -3.5413   -3.4918 H   0  0  0  0  0
    3.3002   -6.0690   -4.1115 H   0  0  0  0  0
    1.7849   -6.1935   -3.2319 H   0  0  0  0  0
    2.8284   -7.0348   -1.2488 H   0  0  0  0  0
    3.2871   -8.0235   -2.6236 H   0  0  0  0  0
    5.5001   -7.6118   -2.3580 H   0  0  0  0  0
    6.4119   -5.2370   -1.9501 H   0  0  0  0  0
    5.5623   -5.5325   -3.4548 H   0  0  0  0  0
    4.3772   -4.2132   -0.9572 H   0  0  0  0  0
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    7.7165   -7.5312    1.5921 H   0  0  0  0  0
    2.2521  -10.3264    1.7217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3  8  1  0  0  0
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  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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 10 15  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3692763

>  <PubChem CID>
89736551

>  <Formula>
C26H27ClN4O2

>  <Molecular Weight>
462.978000

>  <IUPAC Name>
1-[5-chloro-4-(3-methylpyridin-2-yl)pyridin-2-yl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CCC(CC3)C(=O)NC4C(CC5=CC=CC=C45)O

>  <Isomeric SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CCC(CC3)C(=O)N[C@H]4[C@H](CC5=CC=CC=C45)O

>  <InChI Std. ID>
InChI=1S/C26H27ClN4O2/c1-16-5-4-10-28-24(16)20-14-23(29-15-21(20)27)31-11-8-17(9-12-31)26(33)30-25-19-7-3-2-6-18(19)13-22(25)32/h2-7,10,14-15,17,22,25,32H,8-9,11-13H2,1H3,(H,30,33)/t22-,25+/m0/s1

>  <InChI Key>
AIOBCPALFXAIAP-WIOPSUGQSA-N

