
 CHEMBL331424

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.0945   -2.6990   -3.6443 C   0  0  0  0  0
    1.2841   -1.7666   -3.6351 C   0  0  0  0  0
    1.7437   -1.4763   -2.2320 C   0  0  0  0  0
    3.0651   -1.0119   -2.0747 C   0  0  0  0  0
    3.5704   -0.7133   -0.8157 C   0  0  0  0  0
    2.7510   -0.8533    0.2937 C   0  0  0  0  0
    1.4327   -1.3026    0.1456 C   0  0  0  0  0
    0.8987   -1.6381   -1.1088 C   0  0  0  0  0
   -0.4500   -2.1501   -1.2756 N   0  0  0  0  0
   -0.9453   -2.2004   -2.6617 C   0  0  0  0  0
   -1.2244   -2.6044   -0.1841 C   0  0  0  0  0
   -0.8758   -2.6481    0.9956 O   0  0  0  0  0
   -2.5576   -3.2087   -0.4290 C   0  0  0  0  0
   -2.7561   -4.5205    0.0163 C   0  0  0  0  0
   -3.9713   -5.1650   -0.2198 C   0  0  0  0  0
   -4.9949   -4.5146   -0.9181 C   0  0  0  0  0
   -4.8142   -3.1812   -1.3030 C   0  0  0  0  0
   -3.6063   -2.5195   -1.0400 C   0  0  0  0  0
   -6.1563   -5.2675   -1.1915 N   0  0  0  0  0
   -7.1740   -4.9316   -2.0648 C   0  0  0  0  0
   -7.2292   -3.9388   -2.7795 O   0  0  0  0  0
   -8.2696   -5.9374   -2.1719 C   0  0  0  0  0
   -8.7144   -6.6621   -1.0609 C   0  0  0  0  0
   -9.7593   -7.5817   -1.2254 C   0  0  0  0  0
  -10.3644   -7.7846   -2.4718 C   0  0  0  0  0
   -9.9186   -7.0530   -3.5719 C   0  0  0  0  0
   -8.8798   -6.1299   -3.4213 C   0  0  0  0  0
  -10.2241   -8.3467   -0.0696 N   0  0  0  0  0
  -11.4021   -8.7266   -0.0684 O   0  0  0  0  0
   -9.4015   -8.5662    0.8305 O   0  0  0  0  0
   -0.3302   -2.7495   -4.6533 H   0  0  0  0  0
    0.4047   -3.7143   -3.3680 H   0  0  0  0  0
    1.0260   -0.8174   -4.1204 H   0  0  0  0  0
    2.0938   -2.2271   -4.2141 H   0  0  0  0  0
    3.7103   -0.8929   -2.9428 H   0  0  0  0  0
    4.5943   -0.3691   -0.7015 H   0  0  0  0  0
    3.1275   -0.6134    1.2849 H   0  0  0  0  0
    0.8446   -1.3579    1.0549 H   0  0  0  0  0
   -1.8053   -2.8627   -2.7577 H   0  0  0  0  0
   -1.2809   -1.1878   -2.9218 H   0  0  0  0  0
   -1.9596   -5.0413    0.5435 H   0  0  0  0  0
   -4.0887   -6.1884    0.1273 H   0  0  0  0  0
   -5.6017   -2.6270   -1.8058 H   0  0  0  0  0
   -3.4882   -1.4799   -1.3352 H   0  0  0  0  0
   -6.1653   -6.2035   -0.8063 H   0  0  0  0  0
   -8.2834   -6.4923   -0.0771 H   0  0  0  0  0
  -11.1762   -8.4992   -2.5959 H   0  0  0  0  0
  -10.3810   -7.1949   -4.5468 H   0  0  0  0  0
   -8.5431   -5.5565   -4.2848 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL331424

>  <PubChem CID>
10501216

>  <Formula>
C23H19N3O4

>  <Molecular Weight>
401.422000

>  <IUPAC Name>
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-3-nitrobenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H19N3O4/c27-22(18-6-3-8-20(15-18)26(29)30)24-19-12-10-17(11-13-19)23(28)25-14-4-7-16-5-1-2-9-21(16)25/h1-3,5-6,8-13,15H,4,7,14H2,(H,24,27)

>  <InChI Key>
FTLQHAHCNMMAKX-UHFFFAOYSA-N

