
 CHEMBL397550

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.9429    4.2571   -4.8741 C   0  0  0  0  0
    5.0526    5.1404   -4.8003 O   0  0  0  0  0
    5.9025    5.0153   -3.7306 C   0  0  0  0  0
    7.0288    5.8491   -3.7341 C   0  0  0  0  0
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    6.6596    3.9783   -1.6258 C   0  0  0  0  0
    5.7209    4.1136   -2.6730 C   0  0  0  0  0
    6.4106    2.9131   -0.5659 C   0  0  0  0  0
    7.2690    1.7134   -0.6604 N   0  0  0  0  0
    6.8048    0.5080   -1.4096 C   0  0  0  0  0
    5.7962   -0.3161   -0.5864 C   0  0  0  0  0
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    3.9503    0.4687   -2.2174 C   0  0  0  0  0
    5.0373    0.0762   -3.2247 C   0  0  0  0  0
    6.3892    0.7011   -2.8744 C   0  0  0  0  0
    2.5723   -0.0677   -2.6695 C   0  0  0  0  0
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    3.4143    4.4623   -5.8098 H   0  0  0  0  0
    3.2449    4.4369   -4.0504 H   0  0  0  0  0
    4.2655    3.2108   -4.8987 H   0  0  0  0  0
    8.7653    6.4729   -2.6138 H   0  0  0  0  0
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    5.3704    2.5811   -0.6213 H   0  0  0  0  0
    6.4776    3.3820    0.4158 H   0  0  0  0  0
    7.6739   -0.1580   -1.4793 H   0  0  0  0  0
    6.0343   -0.2754    0.4834 H   0  0  0  0  0
    5.9222   -1.3699   -0.8733 H   0  0  0  0  0
    3.7425   -0.8609   -0.5026 H   0  0  0  0  0
    4.0228    0.8117   -0.0883 H   0  0  0  0  0
    3.8924    1.5606   -2.2245 H   0  0  0  0  0
    5.1362   -1.0164   -3.2618 H   0  0  0  0  0
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    6.3982    1.7466   -3.1680 H   0  0  0  0  0
    2.6410   -1.1607   -2.7570 H   0  0  0  0  0
    2.3709    0.3031   -3.6815 H   0  0  0  0  0
    1.6143   -0.1118   -0.7408 H   0  0  0  0  0
    2.0388    2.3223   -1.3450 H   0  0  0  0  0
    0.4454    1.9441   -0.7484 H   0  0  0  0  0
    0.2843    3.4652   -2.6638 H   0  0  0  0  0
    1.2293    2.3844   -3.6682 H   0  0  0  0  0
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   -1.4720   -0.3415   -3.6762 H   0  0  0  0  0
    0.1226    0.0044   -4.3113 H   0  0  0  0  0
   -0.6287   -0.4320   -1.3831 H   0  0  0  0  0
    0.3132   -1.5057   -2.3956 H   0  0  0  0  0
   -1.6727    1.5853   -1.4572 H   0  0  0  0  0
   -2.7198    1.4739   -2.6956 H   0  0  0  0  0
    8.0542    3.1873    1.4832 H   0  0  0  0  0
    9.6815    2.5448    1.4725 H   0  0  0  0  0
    8.8228    0.4286    2.5309 H   0  0  0  0  0
    7.1873    1.0661    2.4851 H   0  0  0  0  0
    7.9009    2.9902    3.9507 H   0  0  0  0  0
    9.5355    2.3492    3.9977 H   0  0  0  0  0
    5.9421    1.6667    5.4646 H   0  0  0  0  0
    6.1531   -0.0258    7.2996 H   0  0  0  0  0
    8.0837   -1.7384    8.4133 H   0  0  0  0  0
   10.4637   -2.4081    8.1432 H   0  0  0  0  0
   11.8619   -1.3932    6.3773 H   0  0  0  0  0
   10.9157    0.3086    4.8451 H   0  0  0  0  0
    8.4606    7.6441   -6.0609 H   0  0  0  0  0
    9.1729    6.3012   -5.1549 H   0  0  0  0  0
    8.8317    7.8818   -4.3507 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 44  1  0  0  0
  2  3  1  0  0  0
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  4 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL397550

>  <PubChem CID>
44434762

>  <Formula>
C34H46ClN3O3

>  <Molecular Weight>
580.210000

>  <IUPAC Name>
N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)butanamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C(=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=CNC5=CC=CC=C54)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C(=C1)CN(C2CCC(CC2)CC3CCC(CC3)N)C(=O)CCCC4=CNC5=CC=CC=C54)Cl)OC

>  <InChI Std. ID>
InChI=1S/C34H46ClN3O3/c1-40-32-19-26(30(35)20-33(32)41-2)22-38(28-16-12-24(13-17-28)18-23-10-14-27(36)15-11-23)34(39)9-5-6-25-21-37-31-8-4-3-7-29(25)31/h3-4,7-8,19-21,23-24,27-28,37H,5-6,9-18,22,36H2,1-2H3

>  <InChI Key>
CAGGFSBFLDCAIQ-UHFFFAOYSA-N

