
 CHEMBL1910379

 66 70  0  0  0  0  0  0  0  0999 V2000
    7.6514   12.0217    0.0170 C   0  0  0  0  0
    7.8500   11.2571    1.2004 O   0  0  0  0  0
    7.4601    9.9481    1.1246 C   0  0  0  0  0
    7.0823    9.3692    2.3346 C   0  0  0  0  0
    6.6491    8.0430    2.3788 C   0  0  0  0  0
    6.6009    7.2659    1.2140 C   0  0  0  0  0
    7.0250    7.8425    0.0081 C   0  0  0  0  0
    7.4507    9.1761   -0.0371 C   0  0  0  0  0
    6.0966    5.8386    1.2679 C   0  0  0  0  0
    7.1787    4.8825    1.5117 N   0  0  0  0  0
    7.7303    4.1832    0.3491 C   0  0  0  0  0
    6.9367    2.8905    0.0442 C   0  0  0  0  0
    7.3913    2.1869   -1.1730 N   0  0  0  0  0
    6.8665    0.8039   -1.2115 C   0  0  0  0  0
    5.3565    0.6865   -1.5100 C   0  0  0  0  0
    4.9780    1.4379   -2.7169 N   0  0  0  0  0
    5.4887    2.8094   -2.7582 C   0  0  0  0  0
    6.9954    2.8709   -2.4282 C   0  0  0  0  0
    4.3613    0.9070   -3.8501 C   0  0  0  0  0
    4.3732    1.5006   -4.9299 O   0  0  0  0  0
    3.7375   -0.3962   -3.7424 C   0  0  0  0  0
    3.0224   -1.0058   -2.7243 C   0  0  0  0  0
    2.7938   -2.3594   -3.0896 C   0  0  0  0  0
    3.2553   -2.5116   -4.3952 C   0  0  0  0  0
    3.7343   -1.2858   -4.7947 N   0  0  0  0  0
    3.1994   -3.7297   -5.0818 C   0  0  0  0  0
    2.6822   -4.8322   -4.3931 C   0  0  0  0  0
    2.2223   -4.7045   -3.0841 C   0  0  0  0  0
    2.2547   -3.4743   -2.4210 C   0  0  0  0  0
    1.6185   -6.0908   -2.2575 Cl  0  0  0  0  0
    7.4417    4.5085    2.8194 C   0  0  0  0  0
    8.4320    3.5829    3.1556 C   0  0  0  0  0
    8.6844    3.2613    4.4925 C   0  0  0  0  0
    7.9479    3.8743    5.4897 C   0  0  0  0  0
    6.9790    4.7716    5.0979 C   0  0  0  0  0
    6.7144    5.0792    3.8079 N   0  0  0  0  0
    7.7970   13.0755    0.2735 H   0  0  0  0  0
    6.6305   11.9097   -0.3650 H   0  0  0  0  0
    8.3888   11.7608   -0.7481 H   0  0  0  0  0
    7.1115    9.9556    3.2488 H   0  0  0  0  0
    6.3477    7.6147    3.3321 H   0  0  0  0  0
    7.0254    7.2576   -0.9080 H   0  0  0  0  0
    7.7831    9.5803   -0.9870 H   0  0  0  0  0
    5.6115    5.6132    0.3075 H   0  0  0  0  0
    5.2778    5.7512    1.9942 H   0  0  0  0  0
    8.7961    3.9620    0.4766 H   0  0  0  0  0
    7.6878    4.8564   -0.5136 H   0  0  0  0  0
    5.8640    3.1124    0.0037 H   0  0  0  0  0
    7.0684    2.2214    0.9044 H   0  0  0  0  0
    7.0992    0.2800   -0.2760 H   0  0  0  0  0
    7.4149    0.2614   -1.9934 H   0  0  0  0  0
    5.1381   -0.3763   -1.6044 H   0  0  0  0  0
    4.7634    1.0836   -0.6786 H   0  0  0  0  0
    5.3124    3.2700   -3.7348 H   0  0  0  0  0
    4.9128    3.3881   -2.0272 H   0  0  0  0  0
    7.5451    2.3906   -3.2490 H   0  0  0  0  0
    7.3304    3.9126   -2.4285 H   0  0  0  0  0
    2.7649   -0.5529   -1.7755 H   0  0  0  0  0
    4.1224   -1.0765   -5.7045 H   0  0  0  0  0
    3.5594   -3.8270   -6.1011 H   0  0  0  0  0
    2.6470   -5.7989   -4.8903 H   0  0  0  0  0
    1.8997   -3.3844   -1.3994 H   0  0  0  0  0
    9.0366    3.0980    2.3991 H   0  0  0  0  0
    9.4608    2.5448    4.7436 H   0  0  0  0  0
    8.1249    3.6644    6.5375 H   0  0  0  0  0
    6.3681    5.2932    5.8285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 62  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1910379

>  <PubChem CID>
57390224

>  <Formula>
C28H30ClN5O2

>  <Molecular Weight>
504.031000

>  <IUPAC Name>
(5-chloro-1H-indol-2-yl)-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl]piperazin-1-yl]methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CCN2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C5=CC=CC=N5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CCN2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3

>  <InChI Key>
BWBDWEIXBARWJD-UHFFFAOYSA-N

