
 CHEMBL92755

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.4370   -1.7435   -0.2173 C   0  0  0  0  0
    2.6880   -0.9005    1.0206 C   0  0  0  0  0
    2.9838    0.4690    0.6141 N   0  0  0  0  0
    4.2902    0.5381   -0.0763 C   0  0  0  0  0
    4.3759   -0.4118   -1.3205 C   0  0  0  0  0
    3.6248   -1.7624   -1.1709 C   0  0  0  0  0
    4.7504   -2.6852   -0.8238 C   0  0  0  0  0
    5.9660   -2.0629   -1.1102 C   0  0  0  0  0
    5.8141   -0.7236   -1.5760 N   0  0  0  0  0
    7.1546   -2.7765   -1.0125 C   0  0  0  0  0
    7.1160   -4.1112   -0.5953 C   0  0  0  0  0
    5.8900   -4.7249   -0.2992 C   0  0  0  0  0
    4.6945   -4.0148   -0.4246 C   0  0  0  0  0
    8.8191   -1.9863   -1.4365 Br  0  0  0  0  0
    4.5623    1.9912   -0.5563 C   0  0  0  0  0
    4.6326    3.0482    0.5338 C   0  0  0  0  0
    3.4334    3.7055    0.8754 C   0  0  0  0  0
    3.4154    4.7151    1.8287 C   0  0  0  0  0
    4.6008    5.0993    2.4479 C   0  0  0  0  0
    5.8124    4.4711    2.1336 C   0  0  0  0  0
    6.9988    4.8908    2.7605 C   0  0  0  0  0
    8.2183    4.2851    2.4673 C   0  0  0  0  0
    8.2639    3.2399    1.5528 C   0  0  0  0  0
    7.0944    2.8092    0.9216 C   0  0  0  0  0
    5.8443    3.4196    1.1797 C   0  0  0  0  0
    1.5734   -1.3244   -0.7521 H   0  0  0  0  0
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    3.4922   -1.3182    1.6375 H   0  0  0  0  0
    3.0454    1.0518    1.4526 H   0  0  0  0  0
    5.0697    0.2663    0.6497 H   0  0  0  0  0
    3.9624    0.1095   -2.1941 H   0  0  0  0  0
    3.2691   -2.0776   -2.1621 H   0  0  0  0  0
    6.0478   -0.7063   -2.5686 H   0  0  0  0  0
    8.0322   -4.6876   -0.5068 H   0  0  0  0  0
    5.8694   -5.7682    0.0078 H   0  0  0  0  0
    3.7457   -4.5099   -0.2387 H   0  0  0  0  0
    3.7772    2.2863   -1.2684 H   0  0  0  0  0
    5.4821    2.0267   -1.1527 H   0  0  0  0  0
    2.5006    3.4264    0.3858 H   0  0  0  0  0
    2.4814    5.2114    2.0806 H   0  0  0  0  0
    4.5693    5.9030    3.1815 H   0  0  0  0  0
    6.9795    5.7067    3.4821 H   0  0  0  0  0
    9.1275    4.6281    2.9563 H   0  0  0  0  0
    9.2126    2.7580    1.3264 H   0  0  0  0  0
    7.1810    1.9835    0.2169 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  2 29  1  0  0  0
  3  4  1  0  0  0
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  4 15  1  0  0  0
  4  5  1  0  0  0
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  5  9  1  0  0  0
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  6  7  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL92755

>  <PubChem CID>
44326495

>  <Formula>
C22H21BrN2

>  <Molecular Weight>
393.328000

>  <IUPAC Name>
8-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CNC(C2C1C3=C(N2)C(=CC=C3)Br)CC4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CNC(C2C1C3=C(N2)C(=CC=C3)Br)CC4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C22H21BrN2/c23-19-10-4-9-17-18-11-12-24-20(22(18)25-21(17)19)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-10,18,20,22,24-25H,11-13H2

>  <InChI Key>
HRBOWYCAJNJYQJ-UHFFFAOYSA-N

