
 CHEMBL3890841

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0643   -0.4185    0.0704 C   0  0  0  0  0
   -1.2034   -1.2770   -0.0343 C   0  0  0  0  0
   -2.3806   -0.5552    0.4822 N   0  0  0  0  0
   -2.2069   -0.3002    1.9274 C   0  0  0  0  0
   -0.8574    0.2737    2.3076 C   0  0  0  0  0
   -0.6862    0.8573    3.5724 C   0  0  0  0  0
    0.5560    1.3573    3.9612 C   0  0  0  0  0
    1.6415    1.2743    3.0925 C   0  0  0  0  0
    1.4867    0.6894    1.8357 C   0  0  0  0  0
    0.2438    0.1756    1.4422 C   0  0  0  0  0
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   -4.9049   -0.5867    0.5838 C   0  0  0  0  0
   -6.1416   -1.3829    0.2991 C   0  0  0  0  0
   -7.0256   -1.8265    1.2110 C   0  0  0  0  0
   -8.1025   -2.4941    0.5018 C   0  0  0  0  0
   -9.2443   -3.0987    0.9958 C   0  0  0  0  0
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    0.0140    0.4022   -0.6559 H   0  0  0  0  0
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    2.3393    0.6378    1.1628 H   0  0  0  0  0
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   -4.9574    0.3616    0.0342 H   0  0  0  0  0
   -4.9015   -0.3296    1.6498 H   0  0  0  0  0
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   -6.7123   -0.8207   -1.7137 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
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  2 25  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
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  5 10  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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  9 10  2  0  0  0
  9 31  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3890841

>  <PubChem CID>
134136246

>  <Formula>
C20H21N

>  <Molecular Weight>
275.395000

>  <IUPAC Name>
2-[2-(1H-inden-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCC3=CC4=CC=CC=C4C3

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCC3=CC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C20H21N/c1-4-8-20-15-21(12-10-17(20)5-1)11-9-16-13-18-6-2-3-7-19(18)14-16/h1-8,13H,9-12,14-15H2

>  <InChI Key>
CPTMQUFMCPDSBM-UHFFFAOYSA-N

