
 CHEMBL9195

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.8930   -0.0124    1.1888 C   0  0  0  0  0
    2.6995    0.9391    1.9645 N   0  0  0  0  0
    2.6940    0.7495    3.4126 C   0  0  0  0  0
    3.4422    1.5400    4.2978 C   0  0  0  0  0
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    2.6377    0.3234    6.2341 C   0  0  0  0  0
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    1.9224   -0.2745    4.0039 C   0  0  0  0  0
    3.4297    1.9727    1.3241 C   0  0  0  0  0
    4.0631    2.8550    1.9099 O   0  0  0  0  0
    3.3999    1.9828   -0.2260 C   0  0  0  0  0
    4.1598    3.0965   -0.8151 N   0  0  0  0  0
    3.5082    4.3544   -0.8582 C   0  0  0  0  0
    3.9329    5.4026   -0.0323 C   0  0  0  0  0
    3.2928    6.6396   -0.0836 C   0  0  0  0  0
    2.2416    6.8303   -0.9822 C   0  0  0  0  0
    1.7978    5.7812   -1.7887 C   0  0  0  0  0
    2.4217    4.5374   -1.7172 C   0  0  0  0  0
    3.6192    7.7305    0.6741 O   0  0  0  0  0
    4.3178    7.4588    1.8861 C   0  0  0  0  0
    5.5311    2.9356   -1.0150 C   0  0  0  0  0
    6.1164    1.8818   -0.7458 O   0  0  0  0  0
    6.2789    4.1042   -1.6871 C   0  0  0  0  0
    7.6193    3.7016   -2.0816 N   0  0  0  0  0
    8.5950    4.4634   -2.6471 C   0  0  0  0  0
    9.7479    4.0447   -2.6695 O   0  0  0  0  0
    8.1841    5.6843   -3.1387 N   0  0  0  0  0
    9.0512    6.4148   -3.9827 C   0  0  0  0  0
    9.3905    7.7209   -3.6288 C   0  0  0  0  0
   10.2398    8.4661   -4.4501 C   0  0  0  0  0
   10.7412    7.9078   -5.6286 C   0  0  0  0  0
   10.3831    6.6032   -5.9922 C   0  0  0  0  0
    9.5247    5.8613   -5.1740 C   0  0  0  0  0
   10.8848    5.9682   -7.2310 C   0  0  0  0  0
   10.4253    4.9720   -7.7609 O   0  0  0  0  0
   11.9657    6.5918   -7.7306 O   0  0  0  0  0
    1.8836    0.1809    0.1178 H   0  0  0  0  0
    0.8500    0.0422    1.5189 H   0  0  0  0  0
    2.2947   -1.0211    1.3287 H   0  0  0  0  0
    4.0865    2.3430    3.9611 H   0  0  0  0  0
    4.0118    1.9720    6.3338 H   0  0  0  0  0
    2.6193    0.1653    7.3087 H   0  0  0  0  0
    1.2816   -1.2841    5.8040 H   0  0  0  0  0
    1.3146   -0.9526    3.4137 H   0  0  0  0  0
    2.3627    2.0627   -0.5657 H   0  0  0  0  0
    3.8270    1.0400   -0.5855 H   0  0  0  0  0
    4.7414    5.2215    0.6699 H   0  0  0  0  0
    1.7515    7.7994   -1.0375 H   0  0  0  0  0
    0.9675    5.9379   -2.4723 H   0  0  0  0  0
    2.0790    3.7319   -2.3614 H   0  0  0  0  0
    4.3710    8.3911    2.4561 H   0  0  0  0  0
    5.3439    7.1342    1.6860 H   0  0  0  0  0
    3.7822    6.7231    2.4964 H   0  0  0  0  0
    6.3879    4.9422   -0.9961 H   0  0  0  0  0
    5.7395    4.4170   -2.5863 H   0  0  0  0  0
    7.9687    2.8408   -1.6676 H   0  0  0  0  0
    7.2578    5.6021   -3.5341 H   0  0  0  0  0
    9.0160    8.1555   -2.7056 H   0  0  0  0  0
   10.5201    9.4778   -4.1668 H   0  0  0  0  0
   11.4088    8.4937   -6.2561 H   0  0  0  0  0
    9.2546    4.8455   -5.4536 H   0  0  0  0  0
   12.2234    6.0340   -8.4942 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  9  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 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 21  1  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
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 24 25  1  0  0  0
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 25 27  1  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 61  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9195

>  <PubChem CID>
15670985

>  <Formula>
C26H26N4O6

>  <Molecular Weight>
490.516000

>  <IUPAC Name>
3-[[2-(3-methoxy-N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1=CC=CC=C1)C(=O)CN(C2=CC(=CC=C2)OC)C(=O)CNC(=O)NC3=CC=CC(=C3)C(=O)O

>  <Isomeric SMILES>
CN(C1=CC=CC=C1)C(=O)CN(C2=CC(=CC=C2)OC)C(=O)CNC(=O)NC3=CC=CC(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H26N4O6/c1-29(20-10-4-3-5-11-20)24(32)17-30(21-12-7-13-22(15-21)36-2)23(31)16-27-26(35)28-19-9-6-8-18(14-19)25(33)34/h3-15H,16-17H2,1-2H3,(H,33,34)(H2,27,28,35)

>  <InChI Key>
FMSBMHIVXPONQB-UHFFFAOYSA-N

