
 CHEMBL472750

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.3569    0.8243    1.8048 C   0  0  0  0  0
    2.1889    0.6369    0.3487 N   0  0  0  0  0
    2.4533   -0.7717   -0.0488 C   0  0  0  0  0
    1.5349   -1.8035    0.6349 C   0  0  0  0  0
    0.0140   -1.5756    0.4561 C   0  0  0  0  0
   -0.7455   -2.6711    1.1837 C   0  0  0  0  0
   -0.7220   -2.9530    2.5529 C   0  0  0  0  0
   -1.4880   -4.0268    3.0370 C   0  0  0  0  0
   -2.2649   -4.8008    2.1523 C   0  0  0  0  0
   -2.2818   -4.5012    0.7806 C   0  0  0  0  0
   -1.5121   -3.4296    0.3256 C   0  0  0  0  0
   -1.3641   -2.9049   -1.0017 C   0  0  0  0  0
   -1.9596   -3.3278   -2.1902 C   0  0  0  0  0
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   -0.8142   -1.5072   -3.3338 C   0  0  0  0  0
   -0.2251   -1.1007   -2.1236 C   0  0  0  0  0
   -0.5029   -1.8241   -0.9576 C   0  0  0  0  0
    3.0958    1.5848   -0.3484 C   0  0  0  0  0
    2.8545    1.6453   -1.8689 C   0  0  0  0  0
    3.7032    2.6869   -2.5789 C   0  0  0  0  0
    4.4761    3.3687   -1.9182 O   0  0  0  0  0
    3.6166    2.8761   -3.9408 N   0  0  0  0  0
    4.4370    3.8774   -4.6216 C   0  0  0  0  0
    5.2668    3.1899   -5.7152 C   0  0  0  0  0
    4.3628    2.4046   -6.5539 N   0  0  0  0  0
    3.5784    1.3910   -5.8587 C   0  0  0  0  0
    2.7274    2.0814   -4.7896 C   0  0  0  0  0
    4.2761    2.6266   -7.9808 C   0  0  0  0  0
    5.4392    3.0079   -8.6906 C   0  0  0  0  0
    5.4064    3.2275  -10.0677 C   0  0  0  0  0
    4.2175    3.0813  -10.7724 C   0  0  0  0  0
    3.0528    2.7187  -10.1045 C   0  0  0  0  0
    3.0567    2.4891   -8.7224 C   0  0  0  0  0
    1.4872    2.1284   -8.0039 Cl  0  0  0  0  0
   -4.6600    0.8507   -2.8450 Cl  0  0  0  0  0
    2.2160    1.8906    2.0845 H   0  0  0  0  0
    3.3670    0.4974    2.1386 H   0  0  0  0  0
    1.5792    0.2737    2.3703 H   0  0  0  0  0
    3.5108   -1.0410    0.1718 H   0  0  0  0  0
    2.3109   -0.9048   -1.1329 H   0  0  0  0  0
    1.8002   -2.8140    0.2507 H   0  0  0  0  0
    1.7702   -1.8154    1.7184 H   0  0  0  0  0
   -0.2954   -0.5761    0.8298 H   0  0  0  0  0
   -0.1233   -2.3579    3.2300 H   0  0  0  0  0
   -1.4804   -4.2606    4.0937 H   0  0  0  0  0
   -2.8523   -5.6267    2.5314 H   0  0  0  0  0
   -2.8808   -5.0886    0.0972 H   0  0  0  0  0
   -2.6307   -4.1768   -2.2071 H   0  0  0  0  0
   -2.1263   -2.9274   -4.3025 H   0  0  0  0  0
   -0.6078   -0.9591   -4.2439 H   0  0  0  0  0
    0.4228   -0.2380   -2.1048 H   0  0  0  0  0
    4.1611    1.3307   -0.1444 H   0  0  0  0  0
    2.9050    2.6123    0.0376 H   0  0  0  0  0
    1.7832    1.8870   -2.0390 H   0  0  0  0  0
    3.1042    0.6672   -2.3224 H   0  0  0  0  0
    5.1158    4.4322   -3.9381 H   0  0  0  0  0
    3.7641    4.6209   -5.1021 H   0  0  0  0  0
    6.0083    2.5088   -5.2423 H   0  0  0  0  0
    5.8140    3.9744   -6.2745 H   0  0  0  0  0
    4.2756    0.6851   -5.3556 H   0  0  0  0  0
    2.9745    0.7608   -6.5330 H   0  0  0  0  0
    1.9988    2.7618   -5.2784 H   0  0  0  0  0
    2.1430    1.3141   -4.2486 H   0  0  0  0  0
    6.3882    3.1158   -8.1847 H   0  0  0  0  0
    6.3103    3.5130  -10.5908 H   0  0  0  0  0
    4.1960    3.2569  -11.8406 H   0  0  0  0  0
    2.1306    2.6254  -10.6647 H   0  0  0  0  0
   -4.5245    0.4302   -1.5424 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 43  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472750

>  <PubChem CID>
44564904

>  <Formula>
C29H33Cl2N3O

>  <Molecular Weight>
510.503000

>  <IUPAC Name>
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-(9H-fluoren-9-yl)ethyl-methylamino]propan-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=CC=C5Cl.Cl

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=CC=C5Cl.Cl

>  <InChI Std. ID>
InChI=1S/C29H32ClN3O.ClH/c1-31(16-14-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26)17-15-29(34)33-20-18-32(19-21-33)28-13-7-6-12-27(28)30;/h2-13,26H,14-21H2,1H3;1H

>  <InChI Key>
KSOQYDIHUKTCTD-UHFFFAOYSA-N

