
 CHEMBL3928968

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.7721    4.0454    2.2834 C   0  0  0  0  0
    4.1852    3.5384    2.0319 C   0  0  0  0  0
    3.9844    2.0703    1.6917 C   0  0  0  0  0
    2.6852    2.0277    1.0388 N   0  0  0  0  0
    1.9041    3.2142    1.3501 C   0  0  0  0  0
    2.1524    1.0262    0.2633 C   0  0  0  0  0
    1.0378    1.1424   -0.2573 O   0  0  0  0  0
    2.9808   -0.2373    0.0006 C   0  0  0  0  0
    2.1407   -1.4384    0.4711 C   0  0  0  0  0
    2.8923   -2.7642    0.3744 C   0  0  0  0  0
    2.0473   -3.8842    0.7761 N   0  0  0  0  0
    1.2456   -4.5930   -0.0857 C   0  0  0  0  0
    0.5950   -5.5663    0.6395 C   0  0  0  0  0
    1.0161   -5.4398    1.9856 C   0  0  0  0  0
    1.9106   -4.3887    2.0478 C   0  0  0  0  0
    2.5724   -3.8887    3.2052 C   0  0  0  0  0
    3.1238   -3.4390    4.1212 N   0  0  0  0  0
    3.2421   -0.4067   -1.4534 N   0  0  0  0  0
    4.2318    0.7020   -2.2529 S   0  0  0  0  0
    5.3075    1.0516   -1.3549 O   0  0  0  0  0
    4.4751    0.1617   -3.5703 O   0  0  0  0  0
    3.2059    2.1271   -2.4862 C   0  0  0  0  0
    3.6165    3.3711   -2.0087 C   0  0  0  0  0
    2.7681    4.4713   -2.1565 C   0  0  0  0  0
    1.4942    4.3453   -2.7467 C   0  0  0  0  0
    1.1475    3.0911   -3.2860 C   0  0  0  0  0
    1.9895    1.9858   -3.1564 C   0  0  0  0  0
   -0.3672    2.8651   -4.0929 Cl  0  0  0  0  0
    0.6891    5.4815   -2.9863 N   0  0  0  0  0
    3.2983    5.9929   -1.5230 Cl  0  0  0  0  0
    2.4874    3.8604    3.3250 H   0  0  0  0  0
    2.6728    5.1185    2.0929 H   0  0  0  0  0
    4.8456    3.6826    2.8917 H   0  0  0  0  0
    4.6216    4.0664    1.1758 H   0  0  0  0  0
    4.7792    1.6897    1.0500 H   0  0  0  0  0
    3.9240    1.4521    2.5935 H   0  0  0  0  0
    1.6767    3.7436    0.4215 H   0  0  0  0  0
    0.9585    2.9247    1.8202 H   0  0  0  0  0
    3.9258   -0.2374    0.5468 H   0  0  0  0  0
    1.2168   -1.5050   -0.1211 H   0  0  0  0  0
    1.8194   -1.2740    1.5080 H   0  0  0  0  0
    3.7840   -2.7655    1.0100 H   0  0  0  0  0
    3.2208   -2.9686   -0.6510 H   0  0  0  0  0
    1.1990   -4.3504   -1.1402 H   0  0  0  0  0
   -0.1089   -6.2873    0.2422 H   0  0  0  0  0
    0.6931   -6.0500    2.8205 H   0  0  0  0  0
    2.4056   -0.6149   -2.0014 H   0  0  0  0  0
    4.5802    3.4875   -1.5182 H   0  0  0  0  0
    1.6883    1.0254   -3.5660 H   0  0  0  0  0
   -0.2945    5.2527   -3.1177 H   0  0  0  0  0
    0.8432    6.2355   -2.3211 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  3  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3928968

>  <PubChem CID>
134140852

>  <Formula>
C19H21Cl2N5O3S

>  <Molecular Weight>
470.369000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
C1CCN(C1)C(=O)C(CCN2C=CC=C2C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H21Cl2N5O3S/c20-15-10-14(11-16(21)18(15)23)30(28,29)24-17(19(27)26-6-1-2-7-26)5-9-25-8-3-4-13(25)12-22/h3-4,8,10-11,17,24H,1-2,5-7,9,23H2

>  <InChI Key>
JGSXKRUQEPTVHI-UHFFFAOYSA-N

