
 CHEMBL3785626

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.6542    3.1209   -3.0163 C   0  0  0  0  0
    4.7589    2.1821   -1.8225 C   0  0  0  0  0
    3.4800    2.1420   -0.9888 C   0  0  0  0  0
    3.1249    3.4537   -0.2975 C   0  0  0  0  0
    3.1454    3.1529    1.1244 N   0  0  0  0  0
    3.4720    1.8242    1.3567 N   0  0  0  0  0
    3.6554    1.2659    0.2075 C   0  0  0  0  0
    2.8904    4.0629    2.1405 C   0  0  0  0  0
    2.6129    5.3077    2.1533 N   0  0  0  0  0
    2.4807    6.1171    0.9637 C   0  0  0  0  0
    2.1385    7.5364    1.3884 C   0  0  0  0  0
    2.9712    3.4262    3.3796 N   0  0  0  0  0
    2.7982    4.0389    4.9030 S   0  0  0  0  0
    1.6036    4.8520    4.9973 O   0  0  0  0  0
    2.9916    2.9225    5.8069 O   0  0  0  0  0
    4.2202    5.0952    5.0756 C   0  0  0  0  0
    5.4041    4.5802    5.6071 C   0  0  0  0  0
    6.5134    5.4190    5.7550 C   0  0  0  0  0
    6.4371    6.7745    5.4200 C   0  0  0  0  0
    5.2569    7.2629    4.8517 C   0  0  0  0  0
    4.1360    6.4387    4.7135 C   0  0  0  0  0
    7.5900    7.5700    5.4411 N   0  0  0  0  0
    5.5537    3.0442   -3.6353 H   0  0  0  0  0
    4.5594    4.1642   -2.7007 H   0  0  0  0  0
    3.7901    2.8713   -3.6395 H   0  0  0  0  0
    5.6140    2.4771   -1.2015 H   0  0  0  0  0
    4.9809    1.1713   -2.1872 H   0  0  0  0  0
    2.6439    1.7605   -1.5849 H   0  0  0  0  0
    2.1278    3.7739   -0.6130 H   0  0  0  0  0
    3.8484    4.2368   -0.5339 H   0  0  0  0  0
    3.9117    0.2034    0.0911 H   0  0  0  0  0
    1.6767    5.7471    0.3232 H   0  0  0  0  0
    3.4191    6.1488    0.4009 H   0  0  0  0  0
    1.2163    7.5576    1.9783 H   0  0  0  0  0
    2.0014    8.1745    0.5097 H   0  0  0  0  0
    2.9381    7.9653    2.0005 H   0  0  0  0  0
    3.2025    2.4374    3.3261 H   0  0  0  0  0
    5.4765    3.5354    5.8982 H   0  0  0  0  0
    7.4411    5.0014    6.1382 H   0  0  0  0  0
    5.1956    8.2941    4.5142 H   0  0  0  0  0
    3.2158    6.8415    4.2970 H   0  0  0  0  0
    7.3936    8.5652    5.4897 H   0  0  0  0  0
    8.2687    7.2815    6.1391 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  7 31  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3785626

>  <PubChem CID>
59339335

>  <Formula>
C14H21N5O2S

>  <Molecular Weight>
323.415000

>  <IUPAC Name>
N-(4-aminophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CN(N=C1)C(=NCC)NS(=O)(=O)C2=CC=C(C=C2)N

>  <Isomeric SMILES>
CCC1CN(N=C1)C(=NCC)NS(=O)(=O)C2=CC=C(C=C2)N

>  <InChI Std. ID>
InChI=1S/C14H21N5O2S/c1-3-11-9-17-19(10-11)14(16-4-2)18-22(20,21)13-7-5-12(15)6-8-13/h5-9,11H,3-4,10,15H2,1-2H3,(H,16,18)

>  <InChI Key>
AGFXSACKPRQRNH-UHFFFAOYSA-N

