
 CHEMBL52643

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.9538    4.2056   -3.4322 C   0  0  0  0  0
    5.3669    3.7358   -2.1840 C   0  0  0  0  0
    4.4261    3.4958   -1.1819 C   0  0  0  0  0
    3.0700    3.7241   -1.4409 C   0  0  0  0  0
    2.6601    4.1818   -2.6843 C   0  0  0  0  0
    3.5983    4.4276   -3.6829 C   0  0  0  0  0
    1.3676    4.4116   -2.9467 F   0  0  0  0  0
    1.8974    3.4835   -0.1538 S   0  0  0  0  0
    1.3781    2.1420   -0.3450 O   0  0  0  0  0
    2.5466    3.8247    1.0985 O   0  0  0  0  0
    0.5262    4.6030   -0.2747 C   0  0  0  0  0
    0.6502    5.9746   -0.0419 C   0  0  0  0  0
   -0.4588    6.8628   -0.1402 C   0  0  0  0  0
   -1.7289    6.3122   -0.4159 C   0  0  0  0  0
   -1.8565    4.9176   -0.5666 C   0  0  0  0  0
   -0.7378    4.0777   -0.5389 C   0  0  0  0  0
   -3.1049    4.3617   -0.9435 N   0  0  0  0  0
   -2.8403    7.0745   -0.5145 N   0  0  0  0  0
   -2.7319    8.4109   -0.3690 C   0  0  0  0  0
   -1.5419    9.0527   -0.1132 C   0  0  0  0  0
   -0.3983    8.2726    0.0050 C   0  0  0  0  0
    1.9408    6.5359    0.2941 N   0  0  0  0  0
    2.0944    6.9527    1.4473 O   0  0  0  0  0
    2.7682    6.6062   -0.6214 O   0  0  0  0  0
    5.6902    4.4043   -4.2077 H   0  0  0  0  0
    6.4238    3.5663   -1.9884 H   0  0  0  0  0
    4.7546    3.1422   -0.2062 H   0  0  0  0  0
    3.2711    4.7998   -4.6492 H   0  0  0  0  0
   -0.8715    3.0130   -0.7242 H   0  0  0  0  0
   -3.2880    3.4431   -0.5536 H   0  0  0  0  0
   -3.8514    5.0343   -0.7480 H   0  0  0  0  0
   -3.6607    8.9658   -0.4680 H   0  0  0  0  0
   -1.5014   10.1310   -0.0060 H   0  0  0  0  0
    0.5418    8.7832    0.2086 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL52643

>  <PubChem CID>
19426762

>  <Formula>
C15H10FN3O4S

>  <Molecular Weight>
347.320000

>  <IUPAC Name>
6-(2-fluorophenyl)sulfonyl-5-nitroquinolin-8-amine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)F)S(=O)(=O)C2=C(C3=C(C(=C2)N)N=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C(=C1)F)S(=O)(=O)C2=C(C3=C(C(=C2)N)N=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C15H10FN3O4S/c16-10-5-1-2-6-12(10)24(22,23)13-8-11(17)14-9(4-3-7-18-14)15(13)19(20)21/h1-8H,17H2

>  <InChI Key>
AQWXTPHDFOBIBQ-UHFFFAOYSA-N

