
 CHEMBL1642413

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.8830    1.3535   -0.5847 C   0  0  0  0  0
    1.6489    0.1571   -0.2448 N   0  0  0  0  0
    1.3532   -0.9629   -1.1650 C   0  0  0  0  0
    1.9293   -0.8236   -2.5946 C   0  0  0  0  0
    3.3826   -0.5400   -2.5621 N   0  0  0  0  0
    3.7231    0.5951   -1.6756 C   0  0  0  0  0
    3.1053    0.4142   -0.2701 C   0  0  0  0  0
    4.0991   -0.7277   -3.7097 C   0  0  0  0  0
    4.8560    0.2289   -4.3399 C   0  0  0  0  0
    5.4397   -0.3562   -5.4332 N   0  0  0  0  0
    5.0552   -1.6740   -5.5663 C   0  0  0  0  0
    5.3608   -2.6706   -6.5131 C   0  0  0  0  0
    4.8489   -3.9569   -6.3201 C   0  0  0  0  0
    4.0600   -4.2534   -5.2167 C   0  0  0  0  0
    3.7519   -3.2611   -4.2826 C   0  0  0  0  0
    4.2328   -1.9432   -4.4581 C   0  0  0  0  0
    6.3304    0.5501   -6.5673 S   0  0  0  0  0
    6.8610    1.6874   -5.8392 O   0  0  0  0  0
    7.1995   -0.3728   -7.2724 O   0  0  0  0  0
    5.0947    1.1454   -7.6946 C   0  0  0  0  0
    4.7927    0.4114   -8.8473 C   0  0  0  0  0
    3.8488    0.9081   -9.7476 C   0  0  0  0  0
    3.2289    2.1285   -9.4935 C   0  0  0  0  0
    3.5349    2.8672   -8.3544 C   0  0  0  0  0
    4.4765    2.3785   -7.4482 C   0  0  0  0  0
    2.3294    2.6043  -10.3639 F   0  0  0  0  0
    1.0975    2.1576    0.1282 H   0  0  0  0  0
   -0.1910    1.1502   -0.5094 H   0  0  0  0  0
    1.0867    1.7308   -1.5917 H   0  0  0  0  0
    0.2695   -1.1236   -1.2209 H   0  0  0  0  0
    1.7639   -1.8774   -0.7161 H   0  0  0  0  0
    1.7116   -1.7501   -3.1346 H   0  0  0  0  0
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    4.8115    0.6656   -1.5552 H   0  0  0  0  0
    3.3755    1.5349   -2.1224 H   0  0  0  0  0
    3.6008   -0.4358    0.2178 H   0  0  0  0  0
    3.3423    1.2882    0.3490 H   0  0  0  0  0
    5.0316    1.2698   -4.1059 H   0  0  0  0  0
    6.0082   -2.4814   -7.3642 H   0  0  0  0  0
    5.0927   -4.7419   -7.0332 H   0  0  0  0  0
    3.6897   -5.2649   -5.0693 H   0  0  0  0  0
    3.1562   -3.5112   -3.4095 H   0  0  0  0  0
    5.2898   -0.5327   -9.0592 H   0  0  0  0  0
    3.5988    0.3588  -10.6506 H   0  0  0  0  0
    3.0459    3.8224   -8.1876 H   0  0  0  0  0
    4.7289    2.9672   -6.5686 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
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  4 32  1  0  0  0
  4 33  1  0  0  0
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  6 35  1  0  0  0
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  8 16  1  0  0  0
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1642413

>  <PubChem CID>
23624297

>  <Formula>
C19H20FN3O2S

>  <Molecular Weight>
373.446000

>  <IUPAC Name>
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C19H20FN3O2S/c1-21-10-12-22(13-11-21)19-14-23(18-5-3-2-4-17(18)19)26(24,25)16-8-6-15(20)7-9-16/h2-9,14H,10-13H2,1H3

>  <InChI Key>
AKLPJZCEMGVEQJ-UHFFFAOYSA-N

