
 CHEMBL246106

 61 63  0  0  0  0  0  0  0  0999 V2000
    4.1704    1.0992   -6.2097 C   0  0  0  0  0
    4.0274    2.5290   -5.7115 C   0  0  0  0  0
    4.6638    2.7027   -4.3330 C   0  0  0  0  0
    4.4918    4.1304   -3.8068 C   0  0  0  0  0
    5.1340    4.3265   -2.4734 C   0  0  0  0  0
    4.8192    3.6878   -1.2911 C   0  0  0  0  0
    5.6249    4.1034   -0.2830 O   0  0  0  0  0
    6.4605    5.0503   -0.8010 C   0  0  0  0  0
    6.1970    5.2150   -2.1467 C   0  0  0  0  0
    7.4563    5.6924    0.1247 C   0  0  0  0  0
    6.9315    5.7472    1.5750 C   0  0  0  0  0
    7.8560    6.5063    2.5197 C   0  0  0  0  0
    8.7614    5.0115    0.0988 N   0  0  0  0  0
    9.9060    5.5926   -0.2004 C   0  0  0  0  0
   11.2458    5.2715   -0.2331 C   0  0  0  0  0
   11.6162    6.6412   -0.6734 C   0  0  0  0  0
   12.5909    7.3197   -0.9183 O   0  0  0  0  0
   10.1773    6.9797   -0.6520 C   0  0  0  0  0
    9.5762    7.9950   -0.9052 O   0  0  0  0  0
   11.9823    4.2201    0.0514 N   0  0  0  0  0
   13.3711    3.9762   -0.1211 C   0  0  0  0  0
   14.1590    4.6313   -1.0667 C   0  0  0  0  0
   15.5164    4.3305   -1.1946 C   0  0  0  0  0
   16.1153    3.3835   -0.3610 C   0  0  0  0  0
   15.3786    2.7554    0.6474 C   0  0  0  0  0
   13.9957    3.0339    0.7250 C   0  0  0  0  0
   13.1586    2.3823    1.6123 O   0  0  0  0  0
   15.9635    1.7328    1.5655 C   0  0  0  0  0
   15.1753    0.8646    1.9578 O   0  0  0  0  0
   17.2965    1.7490    1.9872 N   0  0  0  0  0
   18.2859    2.7825    1.7190 C   0  0  0  0  0
   17.7925    0.5931    2.7234 C   0  0  0  0  0
    3.7132    0.9937   -7.1984 H   0  0  0  0  0
    3.6765    0.3966   -5.5306 H   0  0  0  0  0
    5.2245    0.8151   -6.2899 H   0  0  0  0  0
    2.9635    2.7892   -5.6674 H   0  0  0  0  0
    4.4998    3.2101   -6.4287 H   0  0  0  0  0
    5.7314    2.4541   -4.3865 H   0  0  0  0  0
    4.2095    1.9913   -3.6317 H   0  0  0  0  0
    3.4243    4.3715   -3.7268 H   0  0  0  0  0
    4.9210    4.8387   -4.5267 H   0  0  0  0  0
    4.0881    2.9375   -1.0222 H   0  0  0  0  0
    6.7143    5.8946   -2.8106 H   0  0  0  0  0
    7.5583    6.7299   -0.2146 H   0  0  0  0  0
    6.7820    4.7350    1.9719 H   0  0  0  0  0
    5.9492    6.2378    1.5862 H   0  0  0  0  0
    8.7973    5.9687    2.6706 H   0  0  0  0  0
    7.3810    6.6200    3.4993 H   0  0  0  0  0
    8.0842    7.5045    2.1338 H   0  0  0  0  0
    8.6933    4.0258    0.3444 H   0  0  0  0  0
   11.5850    3.4465    0.5934 H   0  0  0  0  0
   13.7302    5.3461   -1.7608 H   0  0  0  0  0
   16.1029    4.8288   -1.9636 H   0  0  0  0  0
   17.1538    3.1355   -0.5438 H   0  0  0  0  0
   13.6671    1.6241    1.9821 H   0  0  0  0  0
   17.8183    3.7602    1.5941 H   0  0  0  0  0
   18.8456    2.5035    0.8212 H   0  0  0  0  0
   18.9858    2.8514    2.5576 H   0  0  0  0  0
   16.9920   -0.0834    3.0322 H   0  0  0  0  0
   18.3167    0.9352    3.6210 H   0  0  0  0  0
   18.4882    0.0455    2.0813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 25 28  1  0  0  0
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 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246106

>  <PubChem CID>
10478354

>  <Formula>
C24H29N3O5

>  <Molecular Weight>
439.512000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(4-butylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=COC(=C1)C(CC)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CCCCC1=COC(=C1)[C@@H](CC)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C24H29N3O5/c1-5-7-9-14-12-18(32-13-14)16(6-2)25-19-20(23(30)22(19)29)26-17-11-8-10-15(21(17)28)24(31)27(3)4/h8,10-13,16,25-26,28H,5-7,9H2,1-4H3/t16-/m1/s1

>  <InChI Key>
DYCPTIVMRFRWPY-MRXNPFEDSA-N

