
 CHEMBL402952

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.2693    0.9018    3.1914 C   0  0  0  0  0
    4.4177    1.2913    1.7249 C   0  0  0  0  0
    5.6886    2.1086    1.4128 C   0  0  0  0  0
    6.9570    1.4163    1.8237 C   0  0  0  0  0
    8.1931    1.8839    2.2087 C   0  0  0  0  0
    8.9525    0.7443    2.5795 C   0  0  0  0  0
    8.1471   -0.3664    2.4018 C   0  0  0  0  0
    6.9497    0.0565    1.8787 O   0  0  0  0  0
    8.2319   -1.8146    2.6588 C   0  0  0  0  0
    7.1136   -2.6182    2.3359 C   0  0  0  0  0
    7.0843   -3.9931    2.5882 C   0  0  0  0  0
    8.1796   -4.6108    3.1723 C   0  0  0  0  0
    9.3003   -3.8512    3.4966 C   0  0  0  0  0
    9.3336   -2.4680    3.2447 C   0  0  0  0  0
   10.7968   -1.6729    3.7143 Cl  0  0  0  0  0
    5.6721    2.4392   -0.0168 N   0  0  0  0  0
    5.2888    3.5917   -0.5262 C   0  0  0  0  0
    5.2057    4.1798   -1.7666 C   0  0  0  0  0
    4.7917    5.4772   -1.1845 C   0  0  0  0  0
    4.5226    6.5931   -1.5491 O   0  0  0  0  0
    4.7657    4.8143    0.1371 C   0  0  0  0  0
    4.4576    5.1933    1.2404 O   0  0  0  0  0
    5.4348    3.9140   -3.0316 N   0  0  0  0  0
    5.3230    2.6966   -3.7479 C   0  0  0  0  0
    4.6540    1.5741   -3.2542 C   0  0  0  0  0
    4.4945    0.4367   -4.0513 C   0  0  0  0  0
    5.0498    0.3852   -5.3333 C   0  0  0  0  0
    5.8272    1.4443   -5.8085 C   0  0  0  0  0
    5.9115    2.6130   -5.0264 C   0  0  0  0  0
    6.5285    3.7615   -5.4842 O   0  0  0  0  0
    6.4479    1.4368   -7.1601 C   0  0  0  0  0
    6.4271    2.5225   -7.7503 O   0  0  0  0  0
    7.0547    0.3054   -7.7132 N   0  0  0  0  0
    7.4344   -0.9125   -7.0080 C   0  0  0  0  0
    7.6452    0.4419   -9.0400 C   0  0  0  0  0
    3.2602    0.5205    3.3764 H   0  0  0  0  0
    4.4384    1.7580    3.8509 H   0  0  0  0  0
    4.9688    0.1080    3.4703 H   0  0  0  0  0
    3.5402    1.8876    1.4418 H   0  0  0  0  0
    4.3812    0.3849    1.1064 H   0  0  0  0  0
    5.6444    3.0311    2.0062 H   0  0  0  0  0
    8.4982    2.9205    2.2550 H   0  0  0  0  0
    9.9597    0.7676    2.9669 H   0  0  0  0  0
    6.2276   -2.1721    1.8858 H   0  0  0  0  0
    6.2001   -4.5720    2.3325 H   0  0  0  0  0
    8.1628   -5.6779    3.3779 H   0  0  0  0  0
   10.1546   -4.3436    3.9567 H   0  0  0  0  0
    6.0792    1.7098   -0.6036 H   0  0  0  0  0
    5.5832    4.6708   -3.7098 H   0  0  0  0  0
    4.1754    1.5966   -2.2793 H   0  0  0  0  0
    3.9065   -0.4004   -3.6809 H   0  0  0  0  0
    4.8392   -0.4776   -5.9587 H   0  0  0  0  0
    6.6554    3.6557   -6.4551 H   0  0  0  0  0
    6.7969   -1.1516   -6.1635 H   0  0  0  0  0
    8.4551   -0.7867   -6.6348 H   0  0  0  0  0
    7.4068   -1.7532   -7.7092 H   0  0  0  0  0
    8.6932    0.1272   -9.0037 H   0  0  0  0  0
    7.6075    1.4658   -9.4196 H   0  0  0  0  0
    7.0959   -0.2082   -9.7272 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
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 54  1  0  0  0
 34 55  1  0  0  0
 34 56  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402952

>  <PubChem CID>
44446577

>  <Formula>
C26H24ClN3O5

>  <Molecular Weight>
493.944000

>  <IUPAC Name>
3-[[2-[1-[5-(2-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=C2Cl)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=C2Cl)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

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

>  <InChI Key>
CJWSDDBPXOYIGG-UHFFFAOYSA-N

