
 CHEMBL254176

 56 58  0  0  0  0  0  0  0  0999 V2000
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    5.3898    2.5030    0.4671 C   0  0  0  0  0
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    6.5951    4.1164    0.0397 C   0  0  0  0  0
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    7.8640    2.0170    0.2748 O   0  0  0  0  0
    4.1663    4.6505   -0.1849 N   0  0  0  0  0
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    2.2503    3.1745   -0.7708 C   0  0  0  0  0
    1.0256    2.9962   -1.4145 C   0  0  0  0  0
    0.3911    4.0751   -2.0236 C   0  0  0  0  0
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    6.3296    0.4173    4.3081 H   0  0  0  0  0
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    6.3439   -1.1658    2.3433 H   0  0  0  0  0
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    5.8004   -0.1481    0.1084 H   0  0  0  0  0
    2.9292    0.0420    2.6169 H   0  0  0  0  0
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    4.7451   -2.0444   -0.6953 H   0  0  0  0  0
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    2.7170    2.2970   -0.3556 H   0  0  0  0  0
    0.5852    2.0034   -1.4656 H   0  0  0  0  0
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    2.4012    7.3171   -1.9272 H   0  0  0  0  0
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  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  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL254176

>  <PubChem CID>
44447967

>  <Formula>
C24H24N4O4

>  <Molecular Weight>
432.480000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(3-cyano-5-methylphenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H24N4O4/c1-5-17(15-10-13(2)9-14(11-15)12-25)26-19-20(23(31)22(19)30)27-18-8-6-7-16(21(18)29)24(32)28(3)4/h6-11,17,26-27,29H,5H2,1-4H3/t17-/m1/s1

>  <InChI Key>
BPLMGFVUJVLECU-QGZVFWFLSA-N

