
 CHEMBL3979899

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.3076    0.2569    0.3218 C   0  0  0  0  0
    2.7488    0.2419    0.5388 N   0  0  0  0  0
    3.1555    0.1041    1.9307 C   0  0  0  0  0
    3.5784    0.5072   -0.5434 C   0  0  0  0  0
    3.1197    0.6620   -1.6804 O   0  0  0  0  0
    5.1049    0.5391   -0.3544 C   0  0  0  0  0
    5.7270   -0.5957   -1.1850 C   0  0  0  0  0
    5.2246   -1.9770   -0.7652 C   0  0  0  0  0
    5.9653   -3.0354   -1.4412 N   0  0  0  0  0
    7.1254   -3.5888   -0.9542 C   0  0  0  0  0
    7.5724   -4.5143   -1.8702 C   0  0  0  0  0
    6.6426   -4.5309   -2.9378 C   0  0  0  0  0
    5.6478   -3.6154   -2.6487 C   0  0  0  0  0
    4.5060   -3.3151   -3.4449 C   0  0  0  0  0
    3.5716   -3.0768   -4.0839 N   0  0  0  0  0
    5.6995    1.8104   -0.8233 N   0  0  0  0  0
    5.2296    3.2457   -0.0858 S   0  0  0  0  0
    4.8283    2.9092    1.2627 O   0  0  0  0  0
    6.3105    4.1744   -0.3370 O   0  0  0  0  0
    3.8432    3.7759   -1.0472 C   0  0  0  0  0
    4.0591    4.0069   -2.4196 C   0  0  0  0  0
    3.0140    4.4074   -3.2467 C   0  0  0  0  0
    1.7283    4.5890   -2.7349 C   0  0  0  0  0
    1.5309    4.3729   -1.3650 C   0  0  0  0  0
    2.5586    3.9831   -0.4989 C   0  0  0  0  0
    1.9750    3.8932    0.7995 C   0  0  0  0  0
    0.6368    4.1927    0.6928 C   0  0  0  0  0
    0.3782    4.4760   -0.6192 N   0  0  0  0  0
    1.0343    0.5024   -0.7071 H   0  0  0  0  0
    0.8529    0.9941    0.9899 H   0  0  0  0  0
    0.9131   -0.7351    0.5621 H   0  0  0  0  0
    2.5615   -0.6902    2.3941 H   0  0  0  0  0
    2.9566    1.0474    2.4471 H   0  0  0  0  0
    4.2039   -0.1588    2.0497 H   0  0  0  0  0
    5.4216    0.3994    0.6774 H   0  0  0  0  0
    6.8197   -0.5555   -1.0792 H   0  0  0  0  0
    5.5266   -0.4419   -2.2540 H   0  0  0  0  0
    4.1621   -2.1162   -0.9905 H   0  0  0  0  0
    5.3542   -2.1303    0.3128 H   0  0  0  0  0
    7.5455   -3.2749   -0.0067 H   0  0  0  0  0
    8.4703   -5.1126   -1.7798 H   0  0  0  0  0
    6.6923   -5.1492   -3.8264 H   0  0  0  0  0
    6.6818    1.8239   -1.0910 H   0  0  0  0  0
    5.0491    3.8633   -2.8478 H   0  0  0  0  0
    3.1976    4.5698   -4.3065 H   0  0  0  0  0
    0.9118    4.8870   -3.3852 H   0  0  0  0  0
    2.4766    3.6272    1.7211 H   0  0  0  0  0
   -0.1481    4.2279    1.4360 H   0  0  0  0  0
   -0.5248    4.7287   -0.9962 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3979899

>  <PubChem CID>
134152132

>  <Formula>
C19H21N5O3S

>  <Molecular Weight>
399.469000

>  <IUPAC Name>
4-(2-cyanopyrrol-1-yl)-2-(1H-indol-4-ylsulfonylamino)-N,N-dimethylbutanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)C(CCN1C=CC=C1C#N)NS(=O)(=O)C2=CC=CC3=C2C=CN3

>  <Isomeric SMILES>
CN(C)C(=O)C(CCN1C=CC=C1C#N)NS(=O)(=O)C2=CC=CC3=C2C=CN3

>  <InChI Std. ID>
InChI=1S/C19H21N5O3S/c1-23(2)19(25)17(9-12-24-11-4-5-14(24)13-20)22-28(26,27)18-7-3-6-16-15(18)8-10-21-16/h3-8,10-11,17,21-22H,9,12H2,1-2H3

>  <InChI Key>
LTSLRKJOWXBKQE-UHFFFAOYSA-N

