
 CHEMBL247356

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.4160    0.0091   -1.8793 C   0  0  0  0  0
    1.1488    1.0620   -0.8019 C   0  0  0  0  0
    0.2676    0.4804    0.3061 C   0  0  0  0  0
    2.4259    1.6450   -0.2635 C   0  0  0  0  0
    3.4122    1.0122    0.4677 C   0  0  0  0  0
    4.4184    1.8682    0.7800 O   0  0  0  0  0
    4.0973    3.0799    0.2376 C   0  0  0  0  0
    2.8841    2.9854   -0.4171 C   0  0  0  0  0
    5.0773    4.2118    0.4307 C   0  0  0  0  0
    4.7852    5.0644    1.7214 C   0  0  0  0  0
    3.3823    5.7080    1.6471 C   0  0  0  0  0
    4.8695    4.2261    3.0120 C   0  0  0  0  0
    5.8050    6.2230    1.8273 C   0  0  0  0  0
    6.4837    3.7600    0.4383 N   0  0  0  0  0
    7.4011    4.1105   -0.4418 C   0  0  0  0  0
    8.7290    3.8533   -0.6934 C   0  0  0  0  0
    8.7102    4.6592   -1.9334 C   0  0  0  0  0
    9.4572    4.9754   -2.8265 O   0  0  0  0  0
    7.3235    5.0430   -1.5962 C   0  0  0  0  0
    6.5384    5.8104   -2.1036 O   0  0  0  0  0
    9.7427    3.1652   -0.2018 N   0  0  0  0  0
   10.6305    3.6723    0.8058 C   0  0  0  0  0
   10.2388    4.6119    1.7640 C   0  0  0  0  0
   11.1352    5.0303    2.7524 C   0  0  0  0  0
   12.4311    4.5071    2.8036 C   0  0  0  0  0
   12.8583    3.5814    1.8454 C   0  0  0  0  0
   11.9354    3.1408    0.8801 C   0  0  0  0  0
   12.2538    2.1766   -0.0546 O   0  0  0  0  0
   14.2086    2.9578    1.8985 C   0  0  0  0  0
   14.2579    1.7636    1.5885 O   0  0  0  0  0
   15.3454    3.6765    2.2699 N   0  0  0  0  0
   16.5305    2.9173    2.6420 C   0  0  0  0  0
   15.4397    5.1222    2.4107 C   0  0  0  0  0
    2.0143    0.4279   -2.6961 H   0  0  0  0  0
    0.4758   -0.3569   -2.3064 H   0  0  0  0  0
    1.9597   -0.8524   -1.4756 H   0  0  0  0  0
    0.5795    1.8742   -1.2744 H   0  0  0  0  0
    0.7539   -0.3625    0.8098 H   0  0  0  0  0
   -0.6836    0.1220   -0.1031 H   0  0  0  0  0
    0.0412    1.2373    1.0653 H   0  0  0  0  0
    3.5369    0.0002    0.8282 H   0  0  0  0  0
    2.3847    3.7900   -0.9403 H   0  0  0  0  0
    4.9226    4.8784   -0.4272 H   0  0  0  0  0
    3.2657    6.2958    0.7296 H   0  0  0  0  0
    3.2135    6.3832    2.4944 H   0  0  0  0  0
    2.5847    4.9591    1.6753 H   0  0  0  0  0
    5.8439    3.7377    3.1149 H   0  0  0  0  0
    4.0971    3.4504    3.0419 H   0  0  0  0  0
    4.7263    4.8568    3.8973 H   0  0  0  0  0
    6.8218    5.8564    2.0011 H   0  0  0  0  0
    5.5612    6.8913    2.6611 H   0  0  0  0  0
    5.8128    6.8255    0.9119 H   0  0  0  0  0
    6.6314    2.9649    1.0620 H   0  0  0  0  0
   10.3938    2.7360   -0.8770 H   0  0  0  0  0
    9.2305    5.0156    1.7666 H   0  0  0  0  0
   10.8134    5.7532    3.4990 H   0  0  0  0  0
   13.0829    4.8097    3.6175 H   0  0  0  0  0
   13.0465    1.7000    0.2848 H   0  0  0  0  0
   16.5702    1.9548    2.1247 H   0  0  0  0  0
   16.4936    2.7362    3.7205 H   0  0  0  0  0
   17.4353    3.4815    2.3980 H   0  0  0  0  0
   14.6437    5.6327    1.8659 H   0  0  0  0  0
   16.3948    5.4620    1.9972 H   0  0  0  0  0
   15.3999    5.3771    3.4733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 42  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 44  1  0  0  0
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 12 47  1  0  0  0
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 12 49  1  0  0  0
 13 50  1  0  0  0
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 14 15  1  0  0  0
 14 53  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL247356

>  <PubChem CID>
44440873

>  <Formula>
C25H31N3O5

>  <Molecular Weight>
453.539000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C25H31N3O5/c1-13(2)14-11-17(33-12-14)23(25(3,4)5)27-19-18(21(30)22(19)31)26-16-10-8-9-15(20(16)29)24(32)28(6)7/h8-13,23,26-27,29H,1-7H3/t23-/m0/s1

>  <InChI Key>
BRNMYMQVVHGBOR-QHCPKHFHSA-N

