
 CHEMBL568673

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.5819   -0.9629    2.6180 C   0  0  0  0  0
    3.6662   -0.4743    1.2374 N   0  0  0  0  0
    2.3757   -0.6698    0.5704 C   0  0  0  0  0
    4.0669    0.9483    1.2377 C   0  0  0  0  0
    4.3797    1.5132   -0.1560 C   0  0  0  0  0
    4.8780    2.8780   -0.0688 N   0  0  0  0  0
    6.1989    3.2428   -0.0817 C   0  0  0  0  0
    6.2555    4.6132    0.1034 C   0  0  0  0  0
    4.9199    5.1025    0.1950 C   0  0  0  0  0
    4.0878    3.9878    0.0878 C   0  0  0  0  0
    2.7404    3.9698    0.1470 N   0  0  0  0  0
    2.1934    5.1938    0.3060 C   0  0  0  0  0
    2.8970    6.3823    0.4202 C   0  0  0  0  0
    4.2905    6.3494    0.3706 C   0  0  0  0  0
    7.7030    5.5397    0.2815 S   0  0  0  0  0
    8.6993    4.8757   -0.5287 O   0  0  0  0  0
    7.3177    6.9118    0.0142 O   0  0  0  0  0
    8.0908    5.4010    2.0054 C   0  0  0  0  0
    8.8358    4.3457    2.5384 C   0  0  0  0  0
    9.0972    4.3196    3.9162 C   0  0  0  0  0
    8.6154    5.3267    4.7554 C   0  0  0  0  0
    7.8724    6.3716    4.2178 C   0  0  0  0  0
    7.6143    6.4203    2.8509 C   0  0  0  0  0
    7.2591    7.6029    5.2486 Cl  0  0  0  0  0
    9.4416    3.0074    1.6373 Cl  0  0  0  0  0
    4.5520   -0.8719    3.1193 H   0  0  0  0  0
    3.3212   -2.0271    2.6356 H   0  0  0  0  0
    2.8364   -0.4146    3.2060 H   0  0  0  0  0
    2.0676   -1.7201    0.6287 H   0  0  0  0  0
    2.4446   -0.4350   -0.4962 H   0  0  0  0  0
    1.5835   -0.0555    1.0135 H   0  0  0  0  0
    4.9780    1.0509    1.8436 H   0  0  0  0  0
    3.3015    1.5619    1.7315 H   0  0  0  0  0
    3.4957    1.5347   -0.8022 H   0  0  0  0  0
    5.1469    0.9126   -0.6585 H   0  0  0  0  0
    6.9869    2.5085   -0.1996 H   0  0  0  0  0
    1.1064    5.2000    0.3409 H   0  0  0  0  0
    2.3709    7.3234    0.5412 H   0  0  0  0  0
    4.8585    7.2717    0.4492 H   0  0  0  0  0
    9.6753    3.5051    4.3495 H   0  0  0  0  0
    8.8211    5.2851    5.8224 H   0  0  0  0  0
    7.0330    7.2483    2.4492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
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 22 23  2  0  0  0
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 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568673

>  <PubChem CID>
45484298

>  <Formula>
C17H17Cl2N3O2S

>  <Molecular Weight>
398.302000

>  <IUPAC Name>
2-[3-(2,5-dichlorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCN1C=C(C2=C1N=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl

>  <Isomeric SMILES>
CN(C)CCN1C=C(C2=C1N=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C17H17Cl2N3O2S/c1-21(2)8-9-22-11-16(13-4-3-7-20-17(13)22)25(23,24)15-10-12(18)5-6-14(15)19/h3-7,10-11H,8-9H2,1-2H3

>  <InChI Key>
AHOYQHGLIRKRJW-UHFFFAOYSA-N

