
 CHEMBL477170

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.5888   -0.5199    1.2765 C   0  0  0  0  0
    1.8386   -0.2926    0.0664 N   0  0  0  0  0
    1.6173    0.9264   -0.5361 C   0  0  0  0  0
    1.9733    2.2432   -0.2152 C   0  0  0  0  0
    1.5592    3.2518   -1.0950 C   0  0  0  0  0
    0.8283    2.9553   -2.2457 C   0  0  0  0  0
    0.4821    1.6337   -2.5490 C   0  0  0  0  0
    0.8802    0.6110   -1.6748 C   0  0  0  0  0
    0.6425   -0.7359   -1.7522 N   0  0  0  0  0
    1.2138   -1.2656   -0.6846 C   0  0  0  0  0
    1.1716   -2.7221   -0.3178 C   0  0  0  0  0
    2.3010   -3.4806   -0.8706 N   0  0  0  0  0
    2.2947   -4.8749   -0.3931 C   0  0  0  0  0
    2.9415   -5.6577   -1.4941 C   0  0  0  0  0
    2.9214   -4.8077   -2.7103 C   0  0  0  0  0
    2.2856   -3.4984   -2.3479 C   0  0  0  0  0
    4.2529   -5.2911   -2.1668 C   0  0  0  0  0
    5.2388   -4.3343   -1.5668 C   0  0  0  0  0
    6.4228   -5.0581   -1.2188 O   0  0  0  0  0
    7.4537   -4.3128   -0.7122 C   0  0  0  0  0
    7.3589   -2.9943   -0.2558 C   0  0  0  0  0
    8.4878   -2.3415    0.2478 C   0  0  0  0  0
    9.7116   -3.0057    0.2961 C   0  0  0  0  0
    9.8150   -4.3200   -0.1502 C   0  0  0  0  0
    8.6843   -4.9728   -0.6478 C   0  0  0  0  0
   11.0979   -2.1953    0.9118 Cl  0  0  0  0  0
    1.9205   -0.9568    2.0230 H   0  0  0  0  0
    2.9871    0.4215    1.6599 H   0  0  0  0  0
    3.4153   -1.1985    1.0513 H   0  0  0  0  0
    2.5406    2.4878    0.6755 H   0  0  0  0  0
    1.8127    4.2875   -0.8762 H   0  0  0  0  0
    0.5202    3.7558   -2.9137 H   0  0  0  0  0
   -0.0889    1.3929   -3.4380 H   0  0  0  0  0
    0.2161   -3.1407   -0.6597 H   0  0  0  0  0
    1.1713   -2.8159    0.7748 H   0  0  0  0  0
    1.2760   -5.2525   -0.2431 H   0  0  0  0  0
    2.8501   -4.9696    0.5451 H   0  0  0  0  0
    2.6066   -6.6837   -1.5483 H   0  0  0  0  0
    2.5668   -5.2149   -3.6468 H   0  0  0  0  0
    2.8541   -2.6580   -2.7590 H   0  0  0  0  0
    1.2672   -3.4805   -2.7536 H   0  0  0  0  0
    4.7532   -6.0573   -2.7510 H   0  0  0  0  0
    4.8309   -3.8644   -0.6690 H   0  0  0  0  0
    5.4849   -3.5716   -2.3136 H   0  0  0  0  0
    6.4232   -2.4475   -0.2727 H   0  0  0  0  0
    8.4027   -1.3177    0.6012 H   0  0  0  0  0
   10.7668   -4.8421   -0.1150 H   0  0  0  0  0
    8.7634   -5.9998   -0.9958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
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  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 11 12  1  0  0  0
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 12 16  1  0  0  0
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 14 38  1  0  0  0
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 15 39  1  0  0  0
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 19 20  1  0  0  0
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 20 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL477170

>  <PubChem CID>
44578947

>  <Formula>
C21H22ClN3O

>  <Molecular Weight>
367.877000

>  <IUPAC Name>
2-[[(1R,5S)-6-[(4-chlorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2N=C1CN3CC4C(C3)C4COC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N=C1CN3C[C@@H]4[C@H](C3)C4COC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O/c1-24-20-5-3-2-4-19(20)23-21(24)12-25-10-16-17(11-25)18(16)13-26-15-8-6-14(22)7-9-15/h2-9,16-18H,10-13H2,1H3/t16-,17+,18?

>  <InChI Key>
ARALLKJJFONPRY-JWTNVVGKSA-N

