
 MLS000533685

 34 36  0  0  0  0  0  0  0  0999 V2000
   -7.5890    0.7299    5.8913 C   0  0  0  0  0
   -8.5656    0.0242    5.1835 C   0  0  0  0  0
   -8.2224   -0.7669    4.0791 C   0  0  0  0  0
   -6.8753   -0.8382    3.6956 C   0  0  0  0  0
   -5.9252   -0.1225    4.4207 C   0  0  0  0  0
   -6.2395    0.6726    5.5244 C   0  0  0  0  0
   -4.7401   -0.4089    3.7935 N   0  0  0  0  0
   -5.0130   -1.2471    2.7530 C   0  0  0  0  0
   -6.2892   -1.5331    2.6626 N   0  0  0  0  0
   -3.7282   -1.7927    1.7365 S   0  0  0  0  0
   -4.6419   -2.9821    0.7606 C   0  0  0  0  0
   -4.9694   -4.2845    1.1718 C   0  0  0  0  0
   -5.7273   -5.1496    0.3656 C   0  0  0  0  0
   -6.1572   -4.6992   -0.8838 C   0  0  0  0  0
   -5.8177   -3.4209   -1.3362 C   0  0  0  0  0
   -5.0740   -2.5689   -0.5118 C   0  0  0  0  0
   -7.0771   -5.7889   -1.9643 S   0  0  0  0  0
   -6.4057   -5.6934   -3.2513 O   0  0  0  0  0
   -7.1302   -7.0741   -1.2811 O   0  0  0  0  0
   -8.7376   -5.0250   -2.0283 C   0  0  0  0  0
   -9.0487   -4.5702   -3.2764 F   0  0  0  0  0
   -9.7290   -5.8913   -1.6760 F   0  0  0  0  0
   -8.8556   -3.9505   -1.1960 F   0  0  0  0  0
   -4.5100   -4.8051    2.4481 N   0  0  0  0  0
   -5.3681   -5.2866    3.2003 O   0  0  0  0  0
   -3.2906   -4.8003    2.6624 O   0  0  0  0  0
   -7.8833    1.3351    6.7469 H   0  0  0  0  0
   -9.6064    0.0870    5.4932 H   0  0  0  0  0
   -8.9771   -1.3170    3.5284 H   0  0  0  0  0
   -5.4828    1.2197    6.0762 H   0  0  0  0  0
   -3.8251   -0.0686    4.0473 H   0  0  0  0  0
   -5.9576   -6.1574    0.7092 H   0  0  0  0  0
   -6.1200   -3.0725   -2.3225 H   0  0  0  0  0
   -4.8391   -1.5672   -0.8712 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
MLS000533685

>  <PubChem CID>
1336753

>  <Formula>
C14H8F3N3O4S2

>  <Molecular Weight>
403.350000

>  <IUPAC Name>
2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H8F3N3O4S2/c15-14(16,17)26(23,24)8-5-6-12(11(7-8)20(21)22)25-13-18-9-3-1-2-4-10(9)19-13/h1-7H,(H,18,19)

>  <InChI Key>
CNXPXYYJQNDCLC-UHFFFAOYSA-N

