
 CHEMBL129163

 46 49  0  0  0  0  0  0  0  0999 V2000
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    4.7145    0.6078   -0.6827 C   0  0  0  0  0
    3.3783    0.2025   -0.5804 C   0  0  0  0  0
    2.2481    0.9358   -0.2823 N   0  0  0  0  0
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   -4.7135    0.0797   -1.7022 C   0  0  0  0  0
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   -6.5606   -1.5699   -2.7507 H   0  0  0  0  0
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  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL129163

>  <PubChem CID>
11045379

>  <Formula>
C21H22N2O

>  <Molecular Weight>
318.420000

>  <IUPAC Name>
1-phenyl-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)CCCC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)CCCC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22N2O/c24-21(16-7-2-1-3-8-16)11-6-13-23-14-12-18-17-9-4-5-10-19(17)22-20(18)15-23/h1-5,7-10,22H,6,11-15H2

>  <InChI Key>
SJUGUCWHNWWFDF-UHFFFAOYSA-N

