
 CHEMBL491498

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.3246   -2.2029    0.6616 C   0  0  0  0  0
    4.7096   -0.8339    0.2552 N   0  0  0  0  0
    3.9032   -0.3882   -0.9079 C   0  0  0  0  0
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    5.5574    0.9532    3.5810 C   0  0  0  0  0
    4.5519    1.6481    3.6522 O   0  0  0  0  0
    6.5242    1.0521    4.5582 N   0  0  0  0  0
    6.3583    1.9591    5.6954 C   0  0  0  0  0
    6.4656    1.1577    7.0010 C   0  0  0  0  0
    7.7108    0.3945    6.9669 N   0  0  0  0  0
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   10.1136    0.3448    7.6365 C   0  0  0  0  0
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   10.7582    0.9790    9.8486 C   0  0  0  0  0
    9.4475    1.2202   10.2337 C   0  0  0  0  0
    8.4308    1.0262    9.2794 C   0  0  0  0  0
   11.8716    1.1080   10.5699 O   0  0  0  0  0
   12.9615    0.7684    9.7616 C   0  0  0  0  0
   12.3964    0.4272    8.5283 O   0  0  0  0  0
    1.4448   -1.3895    4.0242 Cl  0  0  0  0  0
    4.9434   -2.5611    1.5064 H   0  0  0  0  0
    4.4967   -2.9298   -0.1528 H   0  0  0  0  0
    3.2523   -2.2507    0.9538 H   0  0  0  0  0
    4.0512    0.7000   -1.0826 H   0  0  0  0  0
    2.8190   -0.5324   -0.7000 H   0  0  0  0  0
    3.5824   -0.7097   -3.0171 H   0  0  0  0  0
    4.0686   -2.1901   -2.1681 H   0  0  0  0  0
    5.8504   -1.3748   -3.7279 H   0  0  0  0  0
    6.3769   -3.4694   -1.6536 H   0  0  0  0  0
    8.2195   -3.8804   -0.0261 H   0  0  0  0  0
    9.6444   -1.9938    0.7494 H   0  0  0  0  0
    9.2424    0.3122   -0.1121 H   0  0  0  0  0
    8.4940    2.4190   -1.2695 H   0  0  0  0  0
    7.4277    4.2105   -2.6395 H   0  0  0  0  0
    5.5106    3.6665   -4.1294 H   0  0  0  0  0
    4.6436    1.3317   -4.2508 H   0  0  0  0  0
    3.5591   -0.0657    1.8957 H   0  0  0  0  0
    4.5487    1.1561    1.0261 H   0  0  0  0  0
    5.7676   -1.0242    2.8118 H   0  0  0  0  0
    6.6397    0.2408    1.8529 H   0  0  0  0  0
    5.3956    2.5132    5.6818 H   0  0  0  0  0
    7.1776    2.7112    5.6720 H   0  0  0  0  0
    6.4095    1.8790    7.8382 H   0  0  0  0  0
    5.6074    0.4557    7.0820 H   0  0  0  0  0
    8.8135   -1.0977    5.8641 H   0  0  0  0  0
    7.0480   -1.2712    5.8754 H   0  0  0  0  0
    8.6244    0.9656    4.4703 H   0  0  0  0  0
    7.8367   -0.4315    3.6804 H   0  0  0  0  0
   10.4356    0.0309    6.6556 H   0  0  0  0  0
    9.2145    1.5500   11.2378 H   0  0  0  0  0
    7.4113    1.2032    9.5864 H   0  0  0  0  0
   13.6426    1.6387    9.6472 H   0  0  0  0  0
   13.5061   -0.0989   10.1900 H   0  0  0  0  0
    0.3046   -2.1051    3.7386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 45  1  0  0  0
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  6  7  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
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 23 24  1  0  0  0
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 27 65  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 36  1  0  0  0
 30 31  2  0  0  0
 31 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491498

>  <PubChem CID>
44565115

>  <Formula>
C30H34ClN3O3

>  <Molecular Weight>
520.070000

>  <IUPAC Name>
1-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-3-[2-(9H-fluoren-9-yl)ethyl-methylamino]propan-1-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC6=C(C=C5)OCO6.Cl

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2C3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC6=C(C=C5)OCO6.Cl

>  <InChI Std. ID>
InChI=1S/C30H33N3O3.ClH/c1-31(14-12-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27)15-13-30(34)33-18-16-32(17-19-33)22-10-11-28-29(20-22)36-21-35-28;/h2-11,20,27H,12-19,21H2,1H3;1H

>  <InChI Key>
BRYXRVBTEPSJPW-UHFFFAOYSA-N

