
 CHEMBL1087033

 60 63  0  0  0  0  0  0  0  0999 V2000
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    0.3015   -1.8938    1.3527 O   0  0  0  0  0
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    2.5886   -8.0709    2.0016 C   0  0  0  0  0
    3.1402   -6.7646    5.0511 C   0  0  0  0  0
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    4.4411   -7.0135    4.5825 C   0  0  0  0  0
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   -1.8305   -0.0188    2.3427 H   0  0  0  0  0
   -2.9900   -2.1446    2.7051 H   0  0  0  0  0
   -4.0040   -1.8899    1.2915 H   0  0  0  0  0
   -2.3703   -3.4136    0.5136 H   0  0  0  0  0
   -0.9316   -2.0966   -1.0951 H   0  0  0  0  0
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   -1.4310   -5.3740    1.5736 H   0  0  0  0  0
   -2.5747   -4.3551    2.4320 H   0  0  0  0  0
   -1.5380   -5.1267    4.6404 H   0  0  0  0  0
   -2.5017   -6.2622    3.7136 H   0  0  0  0  0
   -0.7036   -7.4997    4.4419 H   0  0  0  0  0
   -0.4194   -7.2598    2.7225 H   0  0  0  0  0
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    6.2750   -5.4499    6.9850 H   0  0  0  0  0
    6.5573   -6.7440    4.8891 H   0  0  0  0  0
    4.6160   -7.5909    3.6794 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
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 28 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1087033

>  <PubChem CID>
45277088

>  <Formula>
C25H32N2O

>  <Molecular Weight>
376.544000

>  <IUPAC Name>
(4-benzhydryl-1,4-diazepan-1-yl)-cyclohexylmethanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCC(CC1)C(=O)N2CCCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CCC(CC1)C(=O)N2CCCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H32N2O/c28-25(23-15-8-3-9-16-23)27-18-10-17-26(19-20-27)24(21-11-4-1-5-12-21)22-13-6-2-7-14-22/h1-2,4-7,11-14,23-24H,3,8-10,15-20H2

>  <InChI Key>
PSQYTGQRPMLWHV-UHFFFAOYSA-N

