
 CHEMBL254516

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.4911   -1.1804    2.7363 C   0  0  0  0  0
    4.7979    0.0836    2.2386 C   0  0  0  0  0
    4.8661    0.2413    0.7046 C   0  0  0  0  0
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    2.4492   -2.1002   -0.9146 C   0  0  0  0  0
    3.6735   -2.7377   -0.9375 C   0  0  0  0  0
    4.6148   -1.9318   -0.3644 O   0  0  0  0  0
    4.1468   -4.0260   -1.4299 C   0  0  0  0  0
    3.4491   -4.7028   -2.4395 C   0  0  0  0  0
    3.9052   -5.9378   -2.9041 C   0  0  0  0  0
    5.0518   -6.5200   -2.3689 C   0  0  0  0  0
    5.7523   -5.8598   -1.3621 C   0  0  0  0  0
    5.3032   -4.6201   -0.8990 C   0  0  0  0  0
    3.0427   -6.7486   -4.1541 Cl  0  0  0  0  0
    4.5151    1.6282    0.3425 N   0  0  0  0  0
    5.3558    2.6416    0.4028 C   0  0  0  0  0
    5.3454    3.9961    0.1479 C   0  0  0  0  0
    6.7558    4.1380    0.5876 C   0  0  0  0  0
    7.6018    4.9824    0.7620 O   0  0  0  0  0
    6.7763    2.6812    0.8310 C   0  0  0  0  0
    7.6213    1.9284    1.2481 O   0  0  0  0  0
    4.4515    4.8711   -0.2612 N   0  0  0  0  0
    4.5360    6.2734   -0.4496 C   0  0  0  0  0
    5.7230    6.9560   -0.7207 C   0  0  0  0  0
    5.7551    8.3544   -0.7726 C   0  0  0  0  0
    4.5880    9.0951   -0.5842 C   0  0  0  0  0
    3.3701    8.4364   -0.3953 C   0  0  0  0  0
    3.3618    7.0350   -0.2861 C   0  0  0  0  0
    2.2101    6.3319    0.0126 O   0  0  0  0  0
    2.0992    9.1804   -0.2200 C   0  0  0  0  0
    1.3204    8.7232    0.6219 O   0  0  0  0  0
    1.7937   10.2984   -0.9976 N   0  0  0  0  0
    0.5257   10.9615   -0.7349 C   0  0  0  0  0
    2.4049   10.6242   -2.2803 C   0  0  0  0  0
    5.4860   -1.2057    3.8307 H   0  0  0  0  0
    6.5338   -1.2115    2.4037 H   0  0  0  0  0
    4.9876   -2.0841    2.3808 H   0  0  0  0  0
    5.2806    0.9389    2.7273 H   0  0  0  0  0
    3.7551    0.0841    2.5803 H   0  0  0  0  0
    5.8953    0.0534    0.3706 H   0  0  0  0  0
    1.9065   -0.0939   -0.0728 H   0  0  0  0  0
    1.5170   -2.4960   -1.2925 H   0  0  0  0  0
    2.5562   -4.2663   -2.8790 H   0  0  0  0  0
    5.4038   -7.4822   -2.7311 H   0  0  0  0  0
    6.6474   -6.3063   -0.9361 H   0  0  0  0  0
    5.8619   -4.1201   -0.1094 H   0  0  0  0  0
    3.5506    1.7480    0.0433 H   0  0  0  0  0
    3.4618    4.6063   -0.2994 H   0  0  0  0  0
    6.6498    6.4206   -0.9013 H   0  0  0  0  0
    6.7012    8.8610   -0.9517 H   0  0  0  0  0
    4.6402   10.1807   -0.5884 H   0  0  0  0  0
    1.5759    6.9806    0.3975 H   0  0  0  0  0
    0.2179   10.8396    0.3075 H   0  0  0  0  0
   -0.2380   10.5197   -1.3830 H   0  0  0  0  0
    0.6205   12.0292   -0.9520 H   0  0  0  0  0
    3.2698   10.0086   -2.5204 H   0  0  0  0  0
    2.6984   11.6782   -2.2665 H   0  0  0  0  0
    1.6628   10.4673   -3.0694 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
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 35 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254516

>  <PubChem CID>
44446580

>  <Formula>
C26H24ClN3O5

>  <Molecular Weight>
493.944000

>  <IUPAC Name>
3-[[2-[1-[5-(3-chlorophenyl)furan-2-yl]propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=C(O1)C2=CC(=CC=C2)Cl)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CCC(C1=CC=C(O1)C2=CC(=CC=C2)Cl)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C26H24ClN3O5/c1-4-17(20-12-11-19(35-20)14-7-5-8-15(27)13-14)28-21-22(25(33)24(21)32)29-18-10-6-9-16(23(18)31)26(34)30(2)3/h5-13,17,28-29,31H,4H2,1-3H3

>  <InChI Key>
GHCHPHCRNIWWIR-UHFFFAOYSA-N

