
 SCHEMBL1077312

 56 58  0  0  0  0  0  0  0  0999 V2000
   10.6043    3.1036   -8.4141 C   0  0  0  0  0
    9.7508    2.3287   -7.4120 C   0  0  0  0  0
    9.1922    3.2755   -6.3402 C   0  0  0  0  0
    8.2239    2.5642   -5.4014 C   0  0  0  0  0
    7.1766    1.8672   -6.1481 N   0  0  0  0  0
    7.6722    0.9074   -7.1345 C   0  0  0  0  0
    8.6094    1.5923   -8.1271 C   0  0  0  0  0
    5.8503    1.7555   -5.7335 C   0  0  0  0  0
    5.1347    0.8251   -6.1154 O   0  0  0  0  0
    5.2608    2.8809   -4.8490 C   0  0  0  0  0
    5.1373    4.1895   -5.6530 C   0  0  0  0  0
    4.2595    4.1608   -6.9090 C   0  0  0  0  0
    2.8647    3.8297   -6.6923 N   0  0  0  0  0
    1.8379    4.6515   -6.3168 C   0  0  0  0  0
    0.7034    3.8690   -6.3252 C   0  0  0  0  0
    1.1492    2.5914   -6.7032 C   0  0  0  0  0
    2.4675    2.5574   -6.9066 N   0  0  0  0  0
    1.9505    6.0290   -5.9931 C   0  0  0  0  0
    2.0615    7.1589   -5.7572 N   0  0  0  0  0
    3.9743    2.4173   -4.2937 N   0  0  0  0  0
    3.1674    3.2090   -3.0744 S   0  0  0  0  0
    3.5488    4.6016   -3.0779 O   0  0  0  0  0
    1.7825    2.8058   -3.1720 O   0  0  0  0  0
    3.8217    2.5028   -1.5847 C   0  0  0  0  0
    5.1441    2.7596   -1.2224 C   0  0  0  0  0
    5.6368    2.2611   -0.0151 C   0  0  0  0  0
    4.8258    1.5075    0.8548 C   0  0  0  0  0
    3.4752    1.3320    0.4946 C   0  0  0  0  0
    2.9776    1.8008   -0.7236 C   0  0  0  0  0
    2.3817    0.5099    1.5562 Cl  0  0  0  0  0
    5.2843    1.1521    2.1427 N   0  0  0  0  0
    7.2922    2.5851    0.3763 Cl  0  0  0  0  0
   11.0254    2.4325   -9.1692 H   0  0  0  0  0
   11.4352    3.6072   -7.9086 H   0  0  0  0  0
   10.0136    3.8670   -8.9326 H   0  0  0  0  0
   10.3899    1.5833   -6.9202 H   0  0  0  0  0
    8.6680    4.1093   -6.8239 H   0  0  0  0  0
   10.0140    3.7072   -5.7571 H   0  0  0  0  0
    7.8128    3.2870   -4.6960 H   0  0  0  0  0
    8.7528    1.8085   -4.8065 H   0  0  0  0  0
    8.1921    0.1075   -6.5936 H   0  0  0  0  0
    6.8444    0.4484   -7.6847 H   0  0  0  0  0
    9.0168    0.8481   -8.8211 H   0  0  0  0  0
    8.0306    2.3077   -8.7259 H   0  0  0  0  0
    5.9352    3.0270   -4.0050 H   0  0  0  0  0
    6.1400    4.4927   -5.9800 H   0  0  0  0  0
    4.7991    5.0045   -5.0079 H   0  0  0  0  0
    4.6596    3.4557   -7.6462 H   0  0  0  0  0
    4.2799    5.1480   -7.3861 H   0  0  0  0  0
   -0.3051    4.1728   -6.0826 H   0  0  0  0  0
    0.5739    1.6825   -6.8302 H   0  0  0  0  0
    3.3789    1.8963   -4.9580 H   0  0  0  0  0
    5.7827    3.3711   -1.8517 H   0  0  0  0  0
    1.9298    1.6482   -0.9763 H   0  0  0  0  0
    4.7549    0.3931    2.5661 H   0  0  0  0  0
    6.2923    1.0258    2.1966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1077312

>  <PubChem CID>
58509038

>  <Formula>
C20H24Cl2N6O3S

>  <Molecular Weight>
499.411000

>  <IUPAC Name>
4-amino-3,5-dichloro-N-[4-(5-cyanopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C(CCN2C(=CC=N2)C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C(CCN2C(=CC=N2)C#N)NS(=O)(=O)C3=CC(=C(C(=C3)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C20H24Cl2N6O3S/c1-13-3-7-27(8-4-13)20(29)18(5-9-28-14(12-23)2-6-25-28)26-32(30,31)15-10-16(21)19(24)17(22)11-15/h2,6,10-11,13,18,26H,3-5,7-9,24H2,1H3

>  <InChI Key>
AJOHGFSOOMQDMR-UHFFFAOYSA-N

