
 CHEMBL181273

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.8212    0.4712    1.9050 C   0  0  0  0  0
    2.5334    0.6027    0.6810 O   0  0  0  0  0
    2.4280    1.9067    0.0919 C   0  0  0  0  0
    2.9223    1.8119   -1.3738 C   0  0  0  0  0
    2.9578    3.0965   -2.1066 N   0  0  0  0  0
    3.6586    4.1391   -1.3325 C   0  0  0  0  0
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    3.2281    2.9641    0.8786 C   0  0  0  0  0
    4.6774    2.4952    1.1580 C   0  0  0  0  0
    5.5356    3.4936    1.9019 C   0  0  0  0  0
    6.7167    3.9780    1.3190 C   0  0  0  0  0
    7.5276    4.8927    1.9997 C   0  0  0  0  0
    7.1621    5.3298    3.2760 C   0  0  0  0  0
    5.9911    4.8462    3.8655 C   0  0  0  0  0
    5.1851    3.9302    3.1851 C   0  0  0  0  0
    8.1104    6.4577    4.1774 Cl  0  0  0  0  0
    8.9633    5.4374    1.2073 Cl  0  0  0  0  0
    3.5680    2.9503   -3.4619 C   0  0  0  0  0
    2.9556    1.8478   -4.3408 C   0  0  0  0  0
    1.5211    2.1431   -4.7752 C   0  0  0  0  0
    1.3197    3.4950   -5.3149 N   0  0  0  0  0
    2.0200    4.5751   -4.6190 C   0  0  0  0  0
    3.4714    4.2336   -4.3078 C   0  0  0  0  0
    0.1663    3.8939   -6.0311 C   0  0  0  0  0
   -0.1318    5.0902   -6.1344 O   0  0  0  0  0
   -0.7174    2.9221   -6.7685 C   0  0  0  0  0
   -0.6197    1.6019   -6.5053 N   0  0  0  0  0
   -1.2969    0.7315   -7.2477 C   0  0  0  0  0
   -2.1509    1.1582   -8.2823 C   0  0  0  0  0
   -2.8072    0.2001   -9.0645 C   0  0  0  0  0
   -2.5991   -1.1462   -8.8058 C   0  0  0  0  0
   -1.7551   -1.4743   -7.7645 C   0  0  0  0  0
   -1.1183   -0.5652   -6.9944 N   0  0  0  0  0
   -2.3022    2.5302   -8.5110 C   0  0  0  0  0
   -1.5718    3.4263   -7.7426 C   0  0  0  0  0
    1.8535   -0.5794    2.2062 H   0  0  0  0  0
    0.7752    0.7672    1.7841 H   0  0  0  0  0
    2.2930    1.0623    2.6947 H   0  0  0  0  0
    1.3676    2.1951    0.0665 H   0  0  0  0  0
    2.2338    1.1216   -1.8760 H   0  0  0  0  0
    3.9046    1.3227   -1.4000 H   0  0  0  0  0
    4.7389    3.9514   -1.3201 H   0  0  0  0  0
    3.5069    5.1167   -1.8011 H   0  0  0  0  0
    3.6922    5.0761    0.6091 H   0  0  0  0  0
    2.0946    4.6089    0.0673 H   0  0  0  0  0
    2.7362    3.1237    1.8462 H   0  0  0  0  0
    5.1777    2.2217    0.2222 H   0  0  0  0  0
    4.6620    1.5758    1.7571 H   0  0  0  0  0
    7.0110    3.6390    0.3273 H   0  0  0  0  0
    5.7004    5.1768    4.8599 H   0  0  0  0  0
    4.2832    3.5584    3.6671 H   0  0  0  0  0
    4.6320    2.7072   -3.3336 H   0  0  0  0  0
    3.0086    0.8630   -3.8646 H   0  0  0  0  0
    3.5719    1.7540   -5.2467 H   0  0  0  0  0
    1.2974    1.3961   -5.5331 H   0  0  0  0  0
    0.8214    2.0130   -3.9421 H   0  0  0  0  0
    2.0069    5.4796   -5.2381 H   0  0  0  0  0
    1.4583    4.8036   -3.7054 H   0  0  0  0  0
    4.0117    4.0796   -5.2524 H   0  0  0  0  0
    3.9680    5.0829   -3.8298 H   0  0  0  0  0
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   -3.0774   -1.9168   -9.3994 H   0  0  0  0  0
   -1.5527   -2.5115   -7.5112 H   0  0  0  0  0
   -2.9586    2.9000   -9.2939 H   0  0  0  0  0
   -1.6447    4.4946   -7.9244 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
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  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
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  9 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL181273

>  <PubChem CID>
11283679

>  <Formula>
C27H30Cl2N4O2

>  <Molecular Weight>
513.463000

>  <IUPAC Name>
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1CN(CCC1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=NC5=C(C=CC=N5)C=C4

>  <Isomeric SMILES>
CO[C@@H]1CN(CC[C@@H]1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=NC5=C(C=CC=N5)C=C4

>  <InChI Std. ID>
InChI=1S/C27H30Cl2N4O2/c1-35-25-17-33(12-8-20(25)15-18-4-6-22(28)23(29)16-18)21-9-13-32(14-10-21)27(34)24-7-5-19-3-2-11-30-26(19)31-24/h2-7,11,16,20-21,25H,8-10,12-15,17H2,1H3/t20-,25-/m1/s1

>  <InChI Key>
AXAAKILJQSGHDI-CJFMBICVSA-N

