
 CHEMBL237179

 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3588    3.0754   -3.7841 C   0  0  0  0  0
    3.8362    3.0447   -3.7028 C   0  0  0  0  0
    3.3233    2.8923   -2.3276 N   0  0  0  0  0
    1.8683    2.6547   -2.3756 C   0  0  0  0  0
    1.2843    2.4469   -0.9777 C   0  0  0  0  0
    1.5597    3.6453   -0.0763 C   0  0  0  0  0
    3.0574    3.9717   -0.0709 C   0  0  0  0  0
    3.6177    4.0888   -1.5064 C   0  0  0  0  0
    3.3677    5.1414    0.7493 N   0  0  0  0  0
    4.0899    5.1051    1.9175 C   0  0  0  0  0
    4.2085    6.4036    2.3837 C   0  0  0  0  0
    3.5350    7.2623    1.4730 C   0  0  0  0  0
    3.0069    6.4404    0.4757 C   0  0  0  0  0
    2.2769    6.8301   -0.5885 N   0  0  0  0  0
    2.0787    8.1632   -0.6545 C   0  0  0  0  0
    2.5509    9.0911    0.2575 C   0  0  0  0  0
    3.2928    8.6441    1.3501 C   0  0  0  0  0
    5.0360    6.8614    3.8291 S   0  0  0  0  0
    6.3507    6.2690    3.6839 O   0  0  0  0  0
    4.8360    8.2854    3.9948 O   0  0  0  0  0
    4.1787    6.0398    5.1456 C   0  0  0  0  0
    2.8151    6.2906    5.3378 C   0  0  0  0  0
    2.1383    5.6440    6.3738 C   0  0  0  0  0
    2.8263    4.7626    7.2098 C   0  0  0  0  0
    4.1882    4.5215    7.0213 C   0  0  0  0  0
    4.8713    5.1621    5.9856 C   0  0  0  0  0
    1.9885    3.9690    8.4856 Cl  0  0  0  0  0
    5.6743    3.0633   -4.8327 H   0  0  0  0  0
    5.7986    2.2019   -3.2915 H   0  0  0  0  0
    5.7766    3.9792   -3.3307 H   0  0  0  0  0
    3.5049    2.1881   -4.3032 H   0  0  0  0  0
    3.4261    3.9444   -4.1790 H   0  0  0  0  0
    1.6613    1.7520   -2.9636 H   0  0  0  0  0
    1.3530    3.4902   -2.8684 H   0  0  0  0  0
    0.2028    2.2840   -1.0510 H   0  0  0  0  0
    1.7133    1.5423   -0.5289 H   0  0  0  0  0
    0.9741    4.5006   -0.4341 H   0  0  0  0  0
    1.2118    3.4335    0.9418 H   0  0  0  0  0
    3.5743    3.1279    0.4096 H   0  0  0  0  0
    3.2264    4.9808   -2.0094 H   0  0  0  0  0
    4.7026    4.2231   -1.4210 H   0  0  0  0  0
    4.4747    4.1733    2.3148 H   0  0  0  0  0
    1.4982    8.4902   -1.5135 H   0  0  0  0  0
    2.3486   10.1483    0.1231 H   0  0  0  0  0
    3.6761    9.3577    2.0742 H   0  0  0  0  0
    2.2785    6.9874    4.6971 H   0  0  0  0  0
    1.0789    5.8337    6.5286 H   0  0  0  0  0
    4.7220    3.8394    7.6787 H   0  0  0  0  0
    5.9342    4.9750    5.8454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237179

>  <PubChem CID>
44435632

>  <Formula>
C20H22ClN3O2S

>  <Molecular Weight>
403.925000

>  <IUPAC Name>
3-(4-chlorophenyl)sulfonyl-1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-b]pyridine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCC(C1)N2C=C(C3=C2N=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCN1CCCC(C1)N2C=C(C3=C2N=CC=C3)S(=O)(=O)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClN3O2S/c1-2-23-12-4-5-16(13-23)24-14-19(18-6-3-11-22-20(18)24)27(25,26)17-9-7-15(21)8-10-17/h3,6-11,14,16H,2,4-5,12-13H2,1H3

>  <InChI Key>
ALCXYHPCAIHWAC-UHFFFAOYSA-N

