
 CHEMBL53876

 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.0352   -0.1464   -0.1104 C   0  0  0  0  0
   -2.0936    0.8753   -0.0718 C   0  0  0  0  0
   -0.7039    0.5888   -0.0459 C   0  0  0  0  0
   -0.3471   -0.7769   -0.0714 C   0  0  0  0  0
    1.0136   -1.1351   -0.0331 C   0  0  0  0  0
    2.0213   -0.1661   -0.0295 C   0  0  0  0  0
    1.6927    1.1886   -0.0184 C   0  0  0  0  0
    0.3448    1.5554   -0.0089 C   0  0  0  0  0
   -0.0186    2.9561   -0.0511 N   0  0  0  0  0
    0.2269    3.5518   -1.1072 O   0  0  0  0  0
   -0.5962    3.4246    0.9366 O   0  0  0  0  0
    3.0219    2.3618    0.0923 S   0  0  0  0  0
    2.5298    3.4903    0.8558 O   0  0  0  0  0
    4.1845    1.6332    0.5661 O   0  0  0  0  0
    3.4228    2.9112   -1.5491 C   0  0  0  0  0
    3.2968    4.2607   -1.8896 C   0  0  0  0  0
    3.6586    4.6830   -3.1710 C   0  0  0  0  0
    4.1486    3.7596   -4.0956 C   0  0  0  0  0
    4.2822    2.4141   -3.7511 C   0  0  0  0  0
    3.9232    1.9845   -2.4718 C   0  0  0  0  0
    4.6032    4.2850   -5.6693 Cl  0  0  0  0  0
    1.3908   -2.4921   -0.1942 N   0  0  0  0  0
   -1.2658   -1.7662   -0.1079 N   0  0  0  0  0
   -2.5747   -1.4428   -0.1275 C   0  0  0  0  0
   -4.0984    0.0679   -0.1238 H   0  0  0  0  0
   -2.4643    1.8992   -0.0548 H   0  0  0  0  0
    3.0617   -0.4875   -0.0383 H   0  0  0  0  0
    2.9220    4.9888   -1.1721 H   0  0  0  0  0
    3.5612    5.7319   -3.4399 H   0  0  0  0  0
    4.6763    1.7002   -4.4707 H   0  0  0  0  0
    4.0588    0.9393   -2.2043 H   0  0  0  0  0
    2.2119   -2.7647    0.3359 H   0  0  0  0  0
    0.5826   -3.0936   -0.0077 H   0  0  0  0  0
   -3.2617   -2.2842   -0.1567 H   0  0  0  0  0
  1  2  2  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
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 20 31  1  0  0  0
 22 32  1  0  0  0
 22 33  1  0  0  0
 23 24  2  0  0  0
 24 34  1  0  0  0
M  CHG  2   9   1  11  -1
M  END

>  <Chemical Name>
CHEMBL53876

>  <PubChem CID>
15383696

>  <Formula>
C15H10ClN3O4S

>  <Molecular Weight>
363.772000

>  <IUPAC Name>
6-(4-chlorophenyl)sulfonyl-5-nitroquinolin-8-amine

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC2=C(C(=CC(=C2[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Cl)N)N=C1

>  <Isomeric SMILES>
C1=CC2=C(C(=CC(=C2[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Cl)N)N=C1

>  <InChI Std. ID>
InChI=1S/C15H10ClN3O4S/c16-9-3-5-10(6-4-9)24(22,23)13-8-12(17)14-11(2-1-7-18-14)15(13)19(20)21/h1-8H,17H2

>  <InChI Key>
AHBIRRDIHJEYDS-UHFFFAOYSA-N

