
 CHEMBL1258155

 54 56  0  0  0  0  0  0  0  0999 V2000
   10.4367    3.6505   -0.4674 C   0  0  0  0  0
    9.3662    3.0657    0.4071 C   0  0  0  0  0
    8.0570    3.5696    0.3849 C   0  0  0  0  0
    7.0376    3.0244    1.1907 C   0  0  0  0  0
    7.3559    1.9399    2.0408 C   0  0  0  0  0
    8.6694    1.4335    2.0456 C   0  0  0  0  0
    9.6611    1.9871    1.2383 C   0  0  0  0  0
    6.3533    1.2790    2.9500 C   0  0  0  0  0
    5.6348    3.5867    1.1193 C   0  0  0  0  0
    4.7116    3.0713    1.7480 O   0  0  0  0  0
    5.3295    4.7724    0.2244 C   0  0  0  0  0
    4.9205    4.2868   -1.1656 C   0  0  0  0  0
    4.6749    5.4375   -2.1478 C   0  0  0  0  0
    5.8408    6.3219   -2.3122 N   0  0  0  0  0
    5.4428    7.5632   -2.9935 C   0  0  0  0  0
    6.5982    8.5617   -3.0317 C   0  0  0  0  0
    7.9024    7.9875   -3.6025 C   0  0  0  0  0
    8.1725    6.5651   -3.0901 C   0  0  0  0  0
    6.9362    5.6677   -3.0398 C   0  0  0  0  0
    8.0186    8.1330   -5.1152 C   0  0  0  0  0
    7.2076    7.4327   -6.0188 C   0  0  0  0  0
    7.3588    7.5982   -7.3994 C   0  0  0  0  0
    8.3212    8.4726   -7.8930 C   0  0  0  0  0
    9.1335    9.1841   -7.0175 C   0  0  0  0  0
    8.9821    9.0148   -5.6386 C   0  0  0  0  0
    8.5045    8.6751   -9.5909 Cl  0  0  0  0  0
   10.1005    4.5722   -0.9533 H   0  0  0  0  0
   10.7164    2.9358   -1.2478 H   0  0  0  0  0
   11.3214    3.8958    0.1294 H   0  0  0  0  0
    7.8562    4.3995   -0.2844 H   0  0  0  0  0
    8.9297    0.5925    2.6864 H   0  0  0  0  0
   10.6655    1.5697    1.2651 H   0  0  0  0  0
    6.8190    0.4966    3.5597 H   0  0  0  0  0
    5.5628    0.7990    2.3649 H   0  0  0  0  0
    5.9271    2.0071    3.6472 H   0  0  0  0  0
    6.1664    5.4745    0.2116 H   0  0  0  0  0
    4.5021    5.3289    0.6833 H   0  0  0  0  0
    3.9943    3.7035   -1.0788 H   0  0  0  0  0
    5.6643    3.5893   -1.5665 H   0  0  0  0  0
    3.8293    6.0178   -1.7552 H   0  0  0  0  0
    4.3534    5.0328   -3.1161 H   0  0  0  0  0
    4.6192    8.0383   -2.4454 H   0  0  0  0  0
    5.0677    7.3601   -4.0029 H   0  0  0  0  0
    6.2927    9.4623   -3.5782 H   0  0  0  0  0
    6.7932    8.8828   -1.9986 H   0  0  0  0  0
    8.7087    8.6065   -3.1817 H   0  0  0  0  0
    8.9605    6.0788   -3.6778 H   0  0  0  0  0
    8.5627    6.6453   -2.0652 H   0  0  0  0  0
    6.6234    5.3690   -4.0451 H   0  0  0  0  0
    7.2376    4.7458   -2.5330 H   0  0  0  0  0
    6.4405    6.7474   -5.6765 H   0  0  0  0  0
    6.7203    7.0417   -8.0804 H   0  0  0  0  0
    9.8850    9.8709   -7.3969 H   0  0  0  0  0
    9.6289    9.5830   -4.9723 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1258155

>  <PubChem CID>
52940985

>  <Formula>
C23H28ClNO

>  <Molecular Weight>
369.933000

>  <IUPAC Name>
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(2,5-dimethylphenyl)butan-1-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C)C(=O)CCCN2CCC(CC2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C)C(=O)CCCN2CCC(CC2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H28ClNO/c1-17-5-6-18(2)22(16-17)23(26)4-3-13-25-14-11-20(12-15-25)19-7-9-21(24)10-8-19/h5-10,16,20H,3-4,11-15H2,1-2H3

>  <InChI Key>
PZBBMWTZUNRBLR-UHFFFAOYSA-N

