
 CHEMBL394899

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.8423    1.7632   -1.5933 C   0  0  0  0  0
    2.3407    1.5731   -1.3858 C   0  0  0  0  0
    2.7751    1.7524    0.0840 C   0  0  0  0  0
    2.2482    0.6274    0.9324 C   0  0  0  0  0
    2.6719   -0.6623    1.1841 C   0  0  0  0  0
    1.7398   -1.2463    2.0967 C   0  0  0  0  0
    0.8086   -0.2494    2.3261 C   0  0  0  0  0
    1.1049    0.8754    1.6310 O   0  0  0  0  0
    1.7870   -2.6328    2.7187 C   0  0  0  0  0
    0.3695   -3.1654    3.0176 C   0  0  0  0  0
    2.4738   -3.6479    1.7810 C   0  0  0  0  0
    2.5785   -2.5721    4.0400 C   0  0  0  0  0
    4.2455    1.8616    0.1410 N   0  0  0  0  0
    4.9233    2.9704   -0.0772 C   0  0  0  0  0
    6.2401    3.3692   -0.0687 C   0  0  0  0  0
    5.8756    4.7509   -0.4689 C   0  0  0  0  0
    6.3843    5.8086   -0.7490 O   0  0  0  0  0
    4.4577    4.3262   -0.4571 C   0  0  0  0  0
    3.4277    4.8986   -0.7024 O   0  0  0  0  0
    7.3941    2.7799    0.1489 N   0  0  0  0  0
    8.7220    3.2701    0.1607 C   0  0  0  0  0
    9.0661    4.6081    0.3611 C   0  0  0  0  0
   10.3979    5.0311    0.2675 C   0  0  0  0  0
   11.4142    4.1144   -0.0042 C   0  0  0  0  0
   11.1059    2.7586   -0.1404 C   0  0  0  0  0
    9.7611    2.3554   -0.1009 C   0  0  0  0  0
    9.3842    1.0469   -0.3358 O   0  0  0  0  0
   12.1500    1.7411   -0.4049 C   0  0  0  0  0
   11.8557    0.8710   -1.2294 O   0  0  0  0  0
   13.3628    1.7467    0.2849 N   0  0  0  0  0
   14.3118    0.6937   -0.0417 C   0  0  0  0  0
   13.5995    2.4177    1.5572 C   0  0  0  0  0
    0.6011    1.7084   -2.6597 H   0  0  0  0  0
    0.5167    2.7412   -1.2242 H   0  0  0  0  0
    0.2626    0.9893   -1.0816 H   0  0  0  0  0
    2.8589    2.3026   -2.0204 H   0  0  0  0  0
    2.6340    0.5822   -1.7556 H   0  0  0  0  0
    2.3449    2.6844    0.4745 H   0  0  0  0  0
    3.5549   -1.1246    0.7657 H   0  0  0  0  0
   -0.0802   -0.1867    2.9391 H   0  0  0  0  0
   -0.1575   -2.5343    3.7423 H   0  0  0  0  0
    0.4068   -4.1774    3.4378 H   0  0  0  0  0
   -0.2397   -3.2048    2.1069 H   0  0  0  0  0
    3.5185   -3.3795    1.5865 H   0  0  0  0  0
    1.9602   -3.7057    0.8141 H   0  0  0  0  0
    2.4761   -4.6532    2.2183 H   0  0  0  0  0
    3.6036   -2.2204    3.8739 H   0  0  0  0  0
    2.6367   -3.5579    4.5151 H   0  0  0  0  0
    2.1095   -1.8848    4.7540 H   0  0  0  0  0
    4.7110    0.9956    0.4006 H   0  0  0  0  0
    7.4377    1.7569    0.1991 H   0  0  0  0  0
    8.3137    5.3515    0.6023 H   0  0  0  0  0
   10.6338    6.0846    0.4026 H   0  0  0  0  0
   12.4374    4.4659   -0.1057 H   0  0  0  0  0
   10.1335    0.6189   -0.8118 H   0  0  0  0  0
   14.2074    0.3697   -1.0811 H   0  0  0  0  0
   14.1217   -0.1612    0.6155 H   0  0  0  0  0
   15.3308    1.0592    0.1135 H   0  0  0  0  0
   12.8109    3.1132    1.8371 H   0  0  0  0  0
   14.5516    2.9533    1.4953 H   0  0  0  0  0
   13.6625    1.6589    2.3435 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 13  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
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 32 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394899

>  <PubChem CID>
10343142

>  <Formula>
C24H29N3O5

>  <Molecular Weight>
439.512000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC(=CO1)C(C)(C)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC(=CO1)C(C)(C)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C24H29N3O5/c1-7-15(17-11-13(12-32-17)24(2,3)4)25-18-19(22(30)21(18)29)26-16-10-8-9-14(20(16)28)23(31)27(5)6/h8-12,15,25-26,28H,7H2,1-6H3/t15-/m1/s1

>  <InChI Key>
DCVPTCRKYYMBDG-OAHLLOKOSA-N

