
 CHEMBL3956601

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.3091   -2.4883    4.7405 C   0  0  0  0  0
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    6.0037   -3.8383    0.0376 C   0  0  0  0  0
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    6.8476   -5.6117   -0.5756 C   0  0  0  0  0
    7.2697   -6.6643   -0.9815 O   0  0  0  0  0
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    9.7030   -4.0657   -0.7868 C   0  0  0  0  0
   10.5537   -3.0440   -1.2560 C   0  0  0  0  0
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   11.1697   -5.6802   -1.8512 C   0  0  0  0  0
   10.0599   -5.3859   -1.0533 C   0  0  0  0  0
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   13.6187   -2.2144   -2.4917 O   0  0  0  0  0
   11.7705   -1.1913   -3.4248 N   0  0  0  0  0
   12.5719   -0.0660   -3.8834 C   0  0  0  0  0
   10.3407   -1.1005   -3.7133 C   0  0  0  0  0
   10.2562   -1.7691   -0.8182 O   0  0  0  0  0
    1.4992   -2.2844    5.7985 H   0  0  0  0  0
    1.0992   -3.5569    4.6326 H   0  0  0  0  0
    0.4186   -1.9296    4.4368 H   0  0  0  0  0
    3.7358   -0.6752    5.0036 H   0  0  0  0  0
    5.2121   -0.7506    2.7102 H   0  0  0  0  0
    3.4895   -3.6548    0.6200 H   0  0  0  0  0
    3.5138   -2.2106   -1.4091 H   0  0  0  0  0
    1.3095   -1.7070    0.6595 H   0  0  0  0  0
    1.2931   -2.7981   -0.7243 H   0  0  0  0  0
    1.3799   -0.8900   -2.2834 H   0  0  0  0  0
    0.1009   -0.5517   -1.1143 H   0  0  0  0  0
    1.9011    1.3478   -1.5036 H   0  0  0  0  0
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    5.8419   -1.8334    0.4708 H   0  0  0  0  0
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   11.4169   -6.7225   -2.0454 H   0  0  0  0  0
    9.5012   -6.2174   -0.6380 H   0  0  0  0  0
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   12.3693    0.1064   -4.9449 H   0  0  0  0  0
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    9.8993   -0.3662   -3.0313 H   0  0  0  0  0
   11.0248   -1.1942   -1.0009 H   0  0  0  0  0
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  2  3  2  0  0  0
  2  6  1  0  0  0
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  4  5  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3956601

>  <PubChem CID>
78098665

>  <Formula>
C23H24ClN3O5S

>  <Molecular Weight>
489.971000

>  <IUPAC Name>
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=C(C(=C(C=C4)Cl)C(=O)N(C)C)O

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=C(C(=C(C=C4)Cl)C(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O5S/c1-11-6-9-14(32-11)17(15-5-4-10-33-15)26-19-18(21(29)22(19)30)25-13-8-7-12(24)16(20(13)28)23(31)27(2)3/h6-9,15,17,25-26,28H,4-5,10H2,1-3H3

>  <InChI Key>
BIVKRDOOTZFPRA-UHFFFAOYSA-N

