
 CHEMBL3612463

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.1546    4.2697    6.5032 C   0  0  0  0  0
    2.8085    3.4325    5.4201 C   0  0  0  0  0
    3.3646    4.2614    4.3685 N   0  0  0  0  0
    3.9941    3.6728    3.3020 C   0  0  0  0  0
    4.0824    2.4654    3.1254 O   0  0  0  0  0
    4.5435    4.6175    2.4734 N   0  0  0  0  0
    5.2668    4.2217    1.2746 C   0  0  0  0  0
    5.9758    5.4084    0.5764 C   0  0  0  0  0
    6.9996    6.0639    1.5109 C   0  0  0  0  0
    7.4482    7.4073    0.9590 C   0  0  0  0  0
    6.2371    8.2929    0.8390 C   0  0  0  0  0
    5.0219    7.7052    0.4378 C   0  0  0  0  0
    4.9514    6.3555    0.0522 N   0  0  0  0  0
    4.6023    6.1734   -1.3848 C   0  0  0  0  0
    5.6906    6.6234   -2.3522 C   0  0  0  0  0
    5.8431    7.9790   -2.6885 C   0  0  0  0  0
    6.8654    8.3985   -3.5427 C   0  0  0  0  0
    7.7428    7.4661   -4.0885 C   0  0  0  0  0
    7.5951    6.1150   -3.7833 C   0  0  0  0  0
    6.5758    5.6957   -2.9234 C   0  0  0  0  0
    3.8770    8.5139    0.3641 C   0  0  0  0  0
    3.9428    9.8817    0.6234 C   0  0  0  0  0
    5.1636   10.4677    0.9463 C   0  0  0  0  0
    6.3154    9.6823    1.0363 C   0  0  0  0  0
    7.5417   10.2047    1.3601 O   0  0  0  0  0
    7.8360   11.4458    0.7244 C   0  0  0  0  0
    1.6817    3.6264    7.2518 H   0  0  0  0  0
    1.3904    4.9325    6.0843 H   0  0  0  0  0
    2.8959    4.8954    7.0119 H   0  0  0  0  0
    2.0776    2.7542    4.9688 H   0  0  0  0  0
    3.6146    2.8240    5.8452 H   0  0  0  0  0
    3.7893    5.1350    4.6453 H   0  0  0  0  0
    4.0208    5.4802    2.3874 H   0  0  0  0  0
    4.5401    3.7552    0.5996 H   0  0  0  0  0
    5.9974    3.4544    1.5555 H   0  0  0  0  0
    6.5383    4.9834   -0.2618 H   0  0  0  0  0
    7.8640    5.4001    1.6320 H   0  0  0  0  0
    6.5796    6.2144    2.5139 H   0  0  0  0  0
    7.9236    7.2955   -0.0222 H   0  0  0  0  0
    8.1866    7.8339    1.6460 H   0  0  0  0  0
    3.6663    6.6891   -1.6351 H   0  0  0  0  0
    4.3850    5.1117   -1.5605 H   0  0  0  0  0
    5.1742    8.7272   -2.2696 H   0  0  0  0  0
    6.9783    9.4543   -3.7746 H   0  0  0  0  0
    8.5404    7.7925   -4.7506 H   0  0  0  0  0
    8.2783    5.3864   -4.2124 H   0  0  0  0  0
    6.4833    4.6362   -2.6974 H   0  0  0  0  0
    2.9188    8.0739    0.0993 H   0  0  0  0  0
    3.0441   10.4894    0.5634 H   0  0  0  0  0
    5.1922   11.5337    1.1456 H   0  0  0  0  0
    7.5992   11.4191   -0.3456 H   0  0  0  0  0
    8.9108   11.6252    0.8245 H   0  0  0  0  0
    7.3157   12.2717    1.2188 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 24  1  0  0  0
 11 12  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
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 26 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612463

>  <PubChem CID>
122188232

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
1-[(1-benzyl-5-methoxy-3,4-dihydro-2H-quinolin-2-yl)methyl]-3-ethylurea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCNC(=O)NCC1CCC2=C(N1CC3=CC=CC=C3)C=CC=C2OC

>  <Isomeric SMILES>
CCNC(=O)NCC1CCC2=C(N1CC3=CC=CC=C3)C=CC=C2OC

>  <InChI Std. ID>
InChI=1S/C21H27N3O2/c1-3-22-21(25)23-14-17-12-13-18-19(10-7-11-20(18)26-2)24(17)15-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3,(H2,22,23,25)

>  <InChI Key>
BIRNOEALVWVAKS-UHFFFAOYSA-N

