
 SMR000211820

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.8545    1.7329    1.3367 C   0  0  0  0  0
    5.7032    0.8098    1.0726 C   0  0  0  0  0
    4.4786    1.2648    1.4115 N   0  0  0  0  0
    3.4149    0.4808    1.1748 C   0  0  0  0  0
    2.1597    0.9605    1.5243 C   0  0  0  0  0
    0.9965    0.2201    1.3029 C   0  0  0  0  0
    1.0825   -1.0315    0.7113 C   0  0  0  0  0
    2.3321   -1.5350    0.3529 C   0  0  0  0  0
    3.5187   -0.7989    0.5861 C   0  0  0  0  0
    4.8140   -1.2713    0.2421 C   0  0  0  0  0
    5.9081   -0.4378    0.4997 C   0  0  0  0  0
    4.9713   -2.5636   -0.3200 N   0  0  0  0  0
    5.0986   -3.6041    0.7336 C   0  0  0  0  0
    5.0128   -5.0164    0.1055 C   0  0  0  0  0
    6.0128   -5.2070   -0.9729 N   0  0  0  0  0
    6.0107   -4.1195   -1.9777 C   0  0  0  0  0
    6.0378   -2.7070   -1.3455 C   0  0  0  0  0
    7.1784   -5.9257   -0.6561 C   0  0  0  0  0
    8.5100   -5.4228   -0.7609 C   0  0  0  0  0
    9.6018   -6.2710   -0.4375 C   0  0  0  0  0
    9.3256   -7.6011   -0.0394 C   0  0  0  0  0
    8.0331   -8.1020    0.0704 C   0  0  0  0  0
    6.9759   -7.2623   -0.2391 C   0  0  0  0  0
   10.4034   -8.5215    0.2748 N   0  0  0  0  0
   10.4341   -8.9764    1.4259 O   0  0  0  0  0
   11.1967   -8.8026   -0.6331 O   0  0  0  0  0
   10.9094   -5.7264   -0.5169 C   0  0  0  0  0
   11.1162   -4.4123   -0.9054 C   0  0  0  0  0
   10.0069   -3.6651   -1.2054 C   0  0  0  0  0
    8.7463   -4.1424   -1.1367 N   0  0  0  0  0
    7.8142    1.2689    1.0887 H   0  0  0  0  0
    6.8746    2.0110    2.3948 H   0  0  0  0  0
    6.7473    2.6393    0.7326 H   0  0  0  0  0
    2.0858    1.9451    1.9798 H   0  0  0  0  0
    0.0307    0.6295    1.5868 H   0  0  0  0  0
    0.1846   -1.6134    0.5227 H   0  0  0  0  0
    2.3877   -2.5099   -0.1252 H   0  0  0  0  0
    6.9199   -0.7535    0.2777 H   0  0  0  0  0
    4.2947   -3.5111    1.4739 H   0  0  0  0  0
    6.0556   -3.4925    1.2602 H   0  0  0  0  0
    5.1044   -5.7651    0.9010 H   0  0  0  0  0
    4.0167   -5.1492   -0.3366 H   0  0  0  0  0
    6.8079   -4.2397   -2.7198 H   0  0  0  0  0
    5.0738   -4.2145   -2.5431 H   0  0  0  0  0
    7.0153   -2.5229   -0.8961 H   0  0  0  0  0
    5.8875   -1.9670   -2.1410 H   0  0  0  0  0
    7.8430   -9.1286    0.3754 H   0  0  0  0  0
    5.9636   -7.6620   -0.1950 H   0  0  0  0  0
   11.7893   -6.3210   -0.2763 H   0  0  0  0  0
   12.1127   -3.9914   -0.9696 H   0  0  0  0  0
   10.0943   -2.6284   -1.5172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 38  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
SMR000211820

>  <PubChem CID>
2885420

>  <Formula>
C23H21N5O2

>  <Molecular Weight>
399.454000

>  <IUPAC Name>
2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C4=C5C(=C(C=C4)[N+](=O)[O-])C=CC=N5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C4=C5C(=C(C=C4)[N+](=O)[O-])C=CC=N5

>  <InChI Std. ID>
InChI=1S/C23H21N5O2/c1-16-15-22(17-5-2-3-7-19(17)25-16)27-13-11-26(12-14-27)21-9-8-20(28(29)30)18-6-4-10-24-23(18)21/h2-10,15H,11-14H2,1H3

>  <InChI Key>
BDDPXUZRHMQXHU-UHFFFAOYSA-N

