
 CHEMBL337128

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.7520   -4.6156   -0.3623 C   0  0  0  0  0
    2.2136   -4.2828   -0.3293 C   0  0  0  0  0
    2.6169   -3.1931   -1.0161 N   0  0  0  0  0
    3.9220   -2.8757   -1.0161 C   0  0  0  0  0
    4.8917   -3.6002   -0.2949 C   0  0  0  0  0
    6.2515   -3.1922   -0.3783 C   0  0  0  0  0
    6.6547   -2.0965   -1.1492 C   0  0  0  0  0
    5.6764   -1.3966   -1.8447 C   0  0  0  0  0
    4.3333   -1.7886   -1.7690 C   0  0  0  0  0
    8.0328   -1.7739   -1.1763 N   0  0  0  0  0
    8.6188   -0.7149   -1.8457 C   0  0  0  0  0
    8.0419    0.1548   -2.4888 O   0  0  0  0  0
   10.1011   -0.6020   -1.7303 C   0  0  0  0  0
   10.5927    0.6776   -1.4195 C   0  0  0  0  0
   11.9640    0.9147   -1.3423 C   0  0  0  0  0
   12.8579   -0.1239   -1.5785 C   0  0  0  0  0
   12.3818   -1.3978   -1.8947 C   0  0  0  0  0
   11.0000   -1.6552   -1.9914 C   0  0  0  0  0
   10.5550   -3.0457   -2.3660 C   0  0  0  0  0
   10.3850   -3.7665   -1.1439 O   0  0  0  0  0
    9.6656   -4.9264   -1.2007 C   0  0  0  0  0
    9.2570   -5.4154    0.0450 C   0  0  0  0  0
    8.4141   -6.5249    0.1304 C   0  0  0  0  0
    7.9920   -7.1570   -1.0434 C   0  0  0  0  0
    8.4557   -6.7175   -2.2905 C   0  0  0  0  0
    9.2999   -5.6039   -2.3643 C   0  0  0  0  0
    7.0502   -8.2808   -0.9690 N   0  0  0  0  0
    6.6510   -8.7688   -2.0361 O   0  0  0  0  0
    6.7240   -8.6879    0.1562 O   0  0  0  0  0
    4.4357   -4.7012    0.4713 C   0  0  0  0  0
    3.0928   -5.0728    0.3949 C   0  0  0  0  0
    5.3274   -5.5516    1.1629 N   0  0  0  0  0
    0.3335   -4.5726    0.6484 H   0  0  0  0  0
    0.5987   -5.6184   -0.7724 H   0  0  0  0  0
    0.2032   -3.9033   -0.9869 H   0  0  0  0  0
    6.9994   -3.7515    0.1704 H   0  0  0  0  0
    5.9111   -0.5383   -2.4655 H   0  0  0  0  0
    3.5879   -1.2249   -2.3264 H   0  0  0  0  0
    8.6482   -2.3694   -0.6318 H   0  0  0  0  0
    9.8985    1.4992   -1.2475 H   0  0  0  0  0
   12.3308    1.9109   -1.1078 H   0  0  0  0  0
   13.9287    0.0596   -1.5263 H   0  0  0  0  0
   13.1021   -2.1931   -2.0803 H   0  0  0  0  0
   11.3218   -3.5371   -2.9780 H   0  0  0  0  0
    9.6329   -2.9957   -2.9567 H   0  0  0  0  0
    9.5652   -4.9028    0.9543 H   0  0  0  0  0
    8.0724   -6.8620    1.1066 H   0  0  0  0  0
    8.1596   -7.2184   -3.2103 H   0  0  0  0  0
    9.6405   -5.2852   -3.3452 H   0  0  0  0  0
    2.7268   -5.9527    0.9133 H   0  0  0  0  0
    4.8643   -6.1749    1.8204 H   0  0  0  0  0
    6.0796   -5.0420    1.6144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 31  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 30  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  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 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
M  CHG  2  27   1  29  -1
M  END

>  <Chemical Name>
CHEMBL337128

>  <PubChem CID>
9825723

>  <Formula>
C24H20N4O4

>  <Molecular Weight>
428.448000

>  <IUPAC Name>
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-nitrophenoxy)methyl]benzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3COC4=CC=C(C=C4)[N+](=O)[O-])C(=C1)N

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3COC4=CC=C(C=C4)[N+](=O)[O-])C(=C1)N

>  <InChI Std. ID>
InChI=1S/C24H20N4O4/c1-15-12-22(25)21-13-17(6-11-23(21)26-15)27-24(29)20-5-3-2-4-16(20)14-32-19-9-7-18(8-10-19)28(30)31/h2-13H,14H2,1H3,(H2,25,26)(H,27,29)

>  <InChI Key>
BDDMAWARYNEZHN-UHFFFAOYSA-N

