
 CHEMBL576315

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4932    0.6000    4.3823 C   0  0  0  0  0
    3.7029    1.0297    3.8334 C   0  0  0  0  0
    3.9420    0.8813    2.4669 C   0  0  0  0  0
    2.9665    0.2901    1.6584 C   0  0  0  0  0
    1.7467   -0.1271    2.2006 C   0  0  0  0  0
    1.5157    0.0256    3.5679 C   0  0  0  0  0
    3.2536    0.1129   -0.0816 S   0  0  0  0  0
    1.9758    0.0258   -0.7587 O   0  0  0  0  0
    4.2801    1.0521   -0.4904 O   0  0  0  0  0
    3.9574   -1.4555   -0.2446 C   0  0  0  0  0
    3.2597   -2.6327   -0.4590 C   0  0  0  0  0
    4.1651   -3.6629   -0.4540 N   0  0  0  0  0
    5.4268   -3.1674   -0.2354 C   0  0  0  0  0
    5.3374   -1.7797   -0.1248 C   0  0  0  0  0
    6.5407   -1.0783    0.0783 C   0  0  0  0  0
    7.7245   -1.8114    0.1524 C   0  0  0  0  0
    7.6665   -3.1912    0.0378 C   0  0  0  0  0
    6.5441   -3.9169   -0.1495 N   0  0  0  0  0
    3.8334   -5.0735   -0.5706 C   0  0  0  0  0
    4.4908   -5.7630   -1.7710 C   0  0  0  0  0
    4.1113   -7.1786   -1.8514 N   0  0  0  0  0
    2.3086    0.7205    5.4475 H   0  0  0  0  0
    4.4563    1.4853    4.4718 H   0  0  0  0  0
    4.8824    1.2289    2.0458 H   0  0  0  0  0
    0.9766   -0.5670    1.5703 H   0  0  0  0  0
    0.5716   -0.2982    3.9998 H   0  0  0  0  0
    2.1997   -2.8084   -0.5990 H   0  0  0  0  0
    6.5625    0.0045    0.1578 H   0  0  0  0  0
    8.6764   -1.3112    0.2941 H   0  0  0  0  0
    8.5788   -3.7808    0.0935 H   0  0  0  0  0
    2.7418   -5.1510   -0.6464 H   0  0  0  0  0
    4.1332   -5.5470    0.3720 H   0  0  0  0  0
    5.5820   -5.7050   -1.7137 H   0  0  0  0  0
    4.1914   -5.2619   -2.6982 H   0  0  0  0  0
    4.4744   -7.6683   -1.0323 H   0  0  0  0  0
    4.5881   -7.5984   -2.6505 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL576315

>  <PubChem CID>
10380133

>  <Formula>
C15H15N3O2S

>  <Molecular Weight>
301.364000

>  <IUPAC Name>
2-[3-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-1-yl]ethanamine

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=C2C=CC=N3)CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=C2C=CC=N3)CCN

>  <InChI Std. ID>
InChI=1S/C15H15N3O2S/c16-8-10-18-11-14(13-7-4-9-17-15(13)18)21(19,20)12-5-2-1-3-6-12/h1-7,9,11H,8,10,16H2

>  <InChI Key>
CJMJDAAXKOQSCO-UHFFFAOYSA-N

