
 AC1NUSAF

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6949    0.4341   -0.5359 C   0  0  0  0  0
    2.0242    0.4488    0.1881 C   0  0  0  0  0
    2.6436   -0.6238    0.5821 N   0  0  0  0  0
    2.0327   -1.8934    0.3204 N   0  0  0  0  0
    2.4893   -3.2563    1.2315 S   0  0  0  0  0
    1.6015   -4.3250    0.8148 O   0  0  0  0  0
    3.9267   -3.4124    1.2085 O   0  0  0  0  0
    2.0189   -2.7769    2.8807 C   0  0  0  0  0
    0.9843   -3.4503    3.5380 C   0  0  0  0  0
    0.6063   -3.0453    4.8204 C   0  0  0  0  0
    1.2603   -1.9733    5.4310 C   0  0  0  0  0
    2.3021   -1.3113    4.7813 C   0  0  0  0  0
    2.6932   -1.7227    3.5068 C   0  0  0  0  0
    0.7292   -1.4125    7.1566 Br  0  0  0  0  0
    2.6377    1.7714    0.4985 C   0  0  0  0  0
    1.8269    2.8574    0.8493 C   0  0  0  0  0
    2.3886    4.1041    1.1339 C   0  0  0  0  0
    3.7795    4.2506    1.0649 C   0  0  0  0  0
    4.5960    3.1606    0.7453 C   0  0  0  0  0
    4.0271    1.9176    0.4690 C   0  0  0  0  0
    1.6229    5.2386    1.4781 N   0  0  0  0  0
    0.2601    5.2822    1.6917 C   0  0  0  0  0
   -0.5207    4.3420    1.6953 O   0  0  0  0  0
   -0.2430    6.6614    1.9610 C   0  0  0  0  0
   -1.6663    6.8738    2.4284 C   0  0  0  0  0
   -0.5279    7.0966    3.3792 C   0  0  0  0  0
    0.4410    1.4123   -0.9510 H   0  0  0  0  0
   -0.0899    0.1266    0.1616 H   0  0  0  0  0
    0.7340   -0.2674   -1.3738 H   0  0  0  0  0
    1.1360   -2.0111   -0.1502 H   0  0  0  0  0
    0.4702   -4.2845    3.0654 H   0  0  0  0  0
   -0.1979   -3.5675    5.3328 H   0  0  0  0  0
    2.8129   -0.4766    5.2542 H   0  0  0  0  0
    3.5090   -1.2114    2.9996 H   0  0  0  0  0
    0.7550    2.7088    0.9062 H   0  0  0  0  0
    4.2511    5.2079    1.2733 H   0  0  0  0  0
    5.6766    3.2802    0.7124 H   0  0  0  0  0
    4.6676    1.0727    0.2231 H   0  0  0  0  0
    2.1289    6.1054    1.6063 H   0  0  0  0  0
    0.1414    7.4165    1.2818 H   0  0  0  0  0
   -2.2955    6.0029    2.5843 H   0  0  0  0  0
   -2.1994    7.7367    2.0477 H   0  0  0  0  0
   -0.2983    8.1182    3.6579 H   0  0  0  0  0
   -0.3983    6.3759    4.1797 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 15  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
AC1NUSAF

>  <PubChem CID>
5511436

>  <Formula>
C18H18BrN3O3S

>  <Molecular Weight>
436.324000

>  <IUPAC Name>
N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]cyclopropanecarboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=NNS(=O)(=O)C1=CC=C(C=C1)Br)C2=CC(=CC=C2)NC(=O)C3CC3

>  <Isomeric SMILES>
C/C(=N/NS(=O)(=O)C1=CC=C(C=C1)Br)/C2=CC(=CC=C2)NC(=O)C3CC3

>  <InChI Std. ID>
InChI=1S/C18H18BrN3O3S/c1-12(21-22-26(24,25)17-9-7-15(19)8-10-17)14-3-2-4-16(11-14)20-18(23)13-5-6-13/h2-4,7-11,13,22H,5-6H2,1H3,(H,20,23)/b21-12-

>  <InChI Key>
AAJCFYHVPWYKSN-MTJSOVHGSA-N

