
 CHEMBL219162

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.6307   -0.3395    0.9238 C   0  0  0  0  0
    3.7295   -0.0980    0.0314 O   0  0  0  0  0
    4.9247   -0.3267    0.6666 C   0  0  0  0  0
    5.5793    0.7532    1.3057 C   0  0  0  0  0
    6.7427    0.5104    2.1016 C   0  0  0  0  0
    7.4788    1.4609    2.8685 C   0  0  0  0  0
    8.5887    1.0968    3.6359 C   0  0  0  0  0
    9.0093   -0.2191    3.6448 C   0  0  0  0  0
    8.3165   -1.1578    2.8839 C   0  0  0  0  0
    7.2040   -0.8155    2.1238 C   0  0  0  0  0
    6.6302   -1.8025    1.4352 N   0  0  0  0  0
    5.5067   -1.5980    0.6964 C   0  0  0  0  0
    5.0400   -2.8402   -0.0016 C   0  0  0  0  0
    5.6838   -4.0750    0.2573 C   0  0  0  0  0
    5.2949   -5.2736   -0.3511 C   0  0  0  0  0
    4.2314   -5.2822   -1.2407 C   0  0  0  0  0
    3.5847   -4.0890   -1.5385 C   0  0  0  0  0
    3.9981   -2.8868   -0.9437 C   0  0  0  0  0
    5.0470    2.1553    1.1601 C   0  0  0  0  0
    5.1598    2.9573    2.0803 O   0  0  0  0  0
    4.4439    2.4633   -0.0551 N   0  0  0  0  0
    4.3546    3.8269   -0.4778 N   0  0  0  0  0
    3.5397    4.7517    0.2461 C   0  0  0  0  0
    2.4822    4.3033    1.0492 C   0  0  0  0  0
    1.6744    5.2114    1.7414 C   0  0  0  0  0
    1.9290    6.5785    1.6613 C   0  0  0  0  0
    2.9904    7.0393    0.8901 C   0  0  0  0  0
    3.7848    6.1321    0.1844 C   0  0  0  0  0
    4.8930    4.1468   -1.7386 C   0  0  0  0  0
    4.7604    5.2090   -2.3367 O   0  0  0  0  0
    5.5474    3.0764   -2.3012 O   0  0  0  0  0
    6.0152    3.3291   -3.6299 C   0  0  0  0  0
    1.8912    0.4512    0.7680 H   0  0  0  0  0
    2.9154   -0.3443    1.9827 H   0  0  0  0  0
    2.1628   -1.2956    0.6711 H   0  0  0  0  0
    7.1871    2.5080    2.8976 H   0  0  0  0  0
    9.1125    1.8467    4.2248 H   0  0  0  0  0
    9.8707   -0.5228    4.2353 H   0  0  0  0  0
    8.6526   -2.1927    2.8861 H   0  0  0  0  0
    6.5239   -4.1179    0.9509 H   0  0  0  0  0
    5.8280   -6.1931   -0.1230 H   0  0  0  0  0
    3.9159   -6.2111   -1.7073 H   0  0  0  0  0
    2.7571   -4.0856   -2.2440 H   0  0  0  0  0
    3.4744   -1.9903   -1.2568 H   0  0  0  0  0
    4.5052    1.7960   -0.8205 H   0  0  0  0  0
    2.2586    3.2440    1.1287 H   0  0  0  0  0
    0.8481    4.8486    2.3462 H   0  0  0  0  0
    1.3073    7.2836    2.2061 H   0  0  0  0  0
    3.2107    8.1022    0.8386 H   0  0  0  0  0
    4.6245    6.5277   -0.3818 H   0  0  0  0  0
    6.5584    4.2785   -3.6946 H   0  0  0  0  0
    5.1698    3.3239   -4.3259 H   0  0  0  0  0
    6.7020    2.5266   -3.9101 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  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  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 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 31  1  0  0  0
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 31 32  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL219162

>  <PubChem CID>
16049828

>  <Formula>
C25H21N3O4

>  <Molecular Weight>
427.460000

>  <IUPAC Name>
methyl N-[(3-methoxy-2-phenylquinoline-4-carbonyl)amino]-N-phenylcarbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)NN(C4=CC=CC=C4)C(=O)OC

>  <Isomeric SMILES>
COC1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)NN(C4=CC=CC=C4)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C25H21N3O4/c1-31-23-21(24(29)27-28(25(30)32-2)18-13-7-4-8-14-18)19-15-9-10-16-20(19)26-22(23)17-11-5-3-6-12-17/h3-16H,1-2H3,(H,27,29)

>  <InChI Key>
JLSTVOPSMZBZSR-UHFFFAOYSA-N

