
 CHEMBL555975

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.7682    3.0613   -4.8443 C   0  0  0  0  0
    0.0755    2.0933   -3.9923 C   0  0  0  0  0
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    2.3659    3.2166   -3.6657 C   0  0  0  0  0
    3.8331    5.3830   -0.8826 C   0  0  0  0  0
    3.5129    5.6782    0.2676 O   0  0  0  0  0
    5.1503    5.8431   -1.4928 C   0  0  0  0  0
    5.6838    7.1491   -0.8667 C   0  0  0  0  0
    7.1262    7.4267   -1.3218 C   0  0  0  0  0
    7.2036    7.8980   -2.7792 C   0  0  0  0  0
    6.3475    9.0545   -3.0848 N   0  0  0  0  0
    4.9596    8.8040   -2.6712 C   0  0  0  0  0
    4.8059    8.3646   -1.2119 C   0  0  0  0  0
    6.9143   10.2955   -2.5412 C   0  0  0  0  0
    6.1756   11.4993   -3.0524 C   0  0  0  0  0
    5.2602   12.2828   -2.1419 C   0  0  0  0  0
    6.5673   12.8777   -2.5801 C   0  0  0  0  0
   -0.1395    3.6451   -5.5271 H   0  0  0  0  0
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   -1.5469    1.9036   -2.5060 H   0  0  0  0  0
   -0.3127    0.6353   -2.3978 H   0  0  0  0  0
   -1.5182    0.6139   -3.6936 H   0  0  0  0  0
    1.3295    1.5808   -5.7356 H   0  0  0  0  0
    0.0311    0.4406   -5.4371 H   0  0  0  0  0
    1.4571    0.4331   -4.3890 H   0  0  0  0  0
   -0.2467    3.3085   -1.4919 H   0  0  0  0  0
    1.3331    4.6521   -0.2293 H   0  0  0  0  0
    4.2566    4.1611   -3.3690 H   0  0  0  0  0
    2.6908    2.8518   -4.6367 H   0  0  0  0  0
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    5.6915    7.0303    0.2246 H   0  0  0  0  0
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    7.5653    8.1903   -0.6676 H   0  0  0  0  0
    8.2473    8.1186   -3.0366 H   0  0  0  0  0
    6.9185    7.0722   -3.4431 H   0  0  0  0  0
    4.3264    9.6782   -2.8578 H   0  0  0  0  0
    4.5455    8.0288   -3.3282 H   0  0  0  0  0
    5.0764    9.1978   -0.5515 H   0  0  0  0  0
    3.7507    8.1498   -1.0093 H   0  0  0  0  0
    7.9504   10.3941   -2.8888 H   0  0  0  0  0
    6.9468   10.2929   -1.4459 H   0  0  0  0  0
    5.9130   11.4081   -4.1013 H   0  0  0  0  0
    5.1662   11.9742   -1.1068 H   0  0  0  0  0
    4.3471   12.6824   -2.5677 H   0  0  0  0  0
    6.5390   13.6852   -3.3033 H   0  0  0  0  0
    7.3587   12.9689   -1.8453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  5  1  0  0  0
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  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
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 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
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 16 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL555975

>  <PubChem CID>
10430713

>  <Formula>
C21H31NO

>  <Molecular Weight>
313.485000

>  <IUPAC Name>
1-(4-tert-butylphenyl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]ethanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3CC3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)CC2CCN(CC2)CC3CC3

>  <InChI Std. ID>
InChI=1S/C21H31NO/c1-21(2,3)19-8-6-18(7-9-19)20(23)14-16-10-12-22(13-11-16)15-17-4-5-17/h6-9,16-17H,4-5,10-15H2,1-3H3

>  <InChI Key>
CSTCXYFZARVQDX-UHFFFAOYSA-N

