
 CHEMBL218744

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.6442   -0.7146    5.3601 C   0  0  0  0  0
    4.1302   -1.0084    3.9373 C   0  0  0  0  0
    3.0196   -1.2500    2.8622 C   0  0  0  0  0
    2.1085   -2.4573    3.3220 C   0  0  0  0  0
    2.7492   -3.8239    3.5220 C   0  0  0  0  0
    2.0974   -0.1000    2.8545 N   0  0  0  0  0
    2.4461    1.5148    2.7125 S   0  0  0  0  0
    1.1621    2.1724    2.8882 O   0  0  0  0  0
    3.5654    1.8803    3.5477 O   0  0  0  0  0
    2.8764    1.7700    1.0214 C   0  0  0  0  0
    4.2244    1.8592    0.6680 C   0  0  0  0  0
    4.5724    2.1267   -0.6548 C   0  0  0  0  0
    3.5804    2.3113   -1.6256 C   0  0  0  0  0
    2.2262    2.2500   -1.2891 C   0  0  0  0  0
    1.8875    1.9900    0.0568 C   0  0  0  0  0
    0.5362    1.9858    0.3341 O   0  0  0  0  0
    1.1539    2.4450   -2.1949 N   0  0  0  0  0
    1.1346    3.0783   -3.4186 C   0  0  0  0  0
    2.2372    3.3846   -4.0466 N   0  0  0  0  0
    2.2705    4.0310   -5.2949 C   0  0  0  0  0
    1.7208    3.4193   -6.4314 C   0  0  0  0  0
    1.7890    4.0345   -7.6840 C   0  0  0  0  0
    2.4428    5.2562   -7.8261 C   0  0  0  0  0
    3.0266    5.8644   -6.7162 C   0  0  0  0  0
    2.9410    5.2549   -5.4586 C   0  0  0  0  0
    3.7741    6.1280   -3.9906 Br  0  0  0  0  0
   -0.1156    3.3506   -3.9192 N   0  0  0  0  0
   -1.3339    3.1447   -3.1885 C   0  0  0  0  0
   -2.3094    2.9660   -2.5974 N   0  0  0  0  0
    3.5937   -1.4066    1.5086 N   0  0  0  0  0
    2.6099   -1.7294    0.4505 C   0  0  0  0  0
    3.2514   -1.7460   -0.9463 C   0  0  0  0  0
    4.3037   -2.7158   -1.0014 O   0  0  0  0  0
    5.3173   -2.3726   -0.0528 C   0  0  0  0  0
    4.7546   -2.3119    1.3795 C   0  0  0  0  0
    2.5602   -0.6092    5.4433 H   0  0  0  0  0
    4.0928    0.2130    5.7307 H   0  0  0  0  0
    3.9579   -1.5155    6.0392 H   0  0  0  0  0
    4.7885   -1.8814    4.0100 H   0  0  0  0  0
    4.7922   -0.1953    3.6172 H   0  0  0  0  0
    1.2616   -2.5763    2.6321 H   0  0  0  0  0
    1.6266   -2.1928    4.2726 H   0  0  0  0  0
    2.8545   -4.3550    2.5728 H   0  0  0  0  0
    2.1012   -4.4421    4.1547 H   0  0  0  0  0
    3.7220   -3.7705    4.0142 H   0  0  0  0  0
    1.1181   -0.2782    3.0623 H   0  0  0  0  0
    5.0055    1.7246    1.4132 H   0  0  0  0  0
    5.6201    2.1960   -0.9397 H   0  0  0  0  0
    3.8980    2.5031   -2.6462 H   0  0  0  0  0
    0.4065    2.1952    1.2868 H   0  0  0  0  0
    0.2809    2.3308   -1.6852 H   0  0  0  0  0
    1.2465    2.4444   -6.3429 H   0  0  0  0  0
    1.3504    3.5488   -8.5526 H   0  0  0  0  0
    2.5153    5.7263   -8.8042 H   0  0  0  0  0
    3.5576    6.8053   -6.8391 H   0  0  0  0  0
   -0.1571    3.9660   -4.7156 H   0  0  0  0  0
    1.7931   -1.0007    0.4383 H   0  0  0  0  0
    2.1758   -2.7196    0.6280 H   0  0  0  0  0
    2.5036   -2.0244   -1.6954 H   0  0  0  0  0
    3.6491   -0.7647   -1.2249 H   0  0  0  0  0
    6.0916   -3.1457   -0.1076 H   0  0  0  0  0
    5.7788   -1.4204   -0.3392 H   0  0  0  0  0
    4.4783   -3.3306    1.6590 H   0  0  0  0  0
    5.5788   -1.9953    2.0254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 27  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  3  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218744

>  <PubChem CID>
44419483

>  <Formula>
C23H29BrN6O4S

>  <Molecular Weight>
565.487000

>  <IUPAC Name>
2-(2-bromophenyl)-1-cyano-3-[2-hydroxy-3-(3-morpholin-4-ylpentan-3-ylsulfamoyl)phenyl]guanidine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(CC)(NS(=O)(=O)C1=CC=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)N3CCOCC3

>  <Isomeric SMILES>
CCC(CC)(NS(=O)(=O)C1=CC=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)N3CCOCC3

>  <InChI Std. ID>
InChI=1S/C23H29BrN6O4S/c1-3-23(4-2,30-12-14-34-15-13-30)29-35(32,33)20-11-7-10-19(21(20)31)28-22(26-16-25)27-18-9-6-5-8-17(18)24/h5-11,29,31H,3-4,12-15H2,1-2H3,(H2,26,27,28)

>  <InChI Key>
GULGFHPSYNQMBP-UHFFFAOYSA-N

