
 CHEMBL3717828

 58 61  0  0  0  0  0  0  0  0999 V2000
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   10.0123   -0.6574    0.1419 N   0  0  0  0  0
    4.5933    1.2044    1.3018 N   0  0  0  0  0
    3.2516    1.0983    1.5178 C   0  0  0  0  0
    2.5574    2.3275    1.7035 N   0  0  0  0  0
    1.1015    2.3475    1.4345 C   0  0  0  0  0
    0.5039    3.7512    1.6165 C   0  0  0  0  0
    1.1809    4.7421    0.7459 N   0  0  0  0  0
    2.6229    4.8212    1.1115 C   0  0  0  0  0
    3.3254    3.4463    1.0660 C   0  0  0  0  0
    0.8075    4.6396   -0.9084 S   0  0  0  0  0
    1.9136    4.0171   -1.6035 O   0  0  0  0  0
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    0.7503    6.2982   -1.5417 C   0  0  0  0  0
    1.4090    6.9260   -2.5838 C   0  0  0  0  0
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    0.0538    8.6259   -1.8081 C   0  0  0  0  0
   -0.3349    7.3629   -0.7501 S   0  0  0  0  0
   -0.7373   10.3207   -1.7080 Br  0  0  0  0  0
   -0.2063   -1.3388   -3.1054 C   0  0  0  0  0
   -0.6424   -2.4295   -3.4553 O   0  0  0  0  0
   -1.0077   -0.0329   -3.0372 C   0  0  0  0  0
   -1.5132    0.3451   -4.2410 F   0  0  0  0  0
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    1.1013   -1.1892   -2.7277 O   0  0  0  0  0
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   -0.8752   -1.5245    3.2479 H   0  0  0  0  0
    1.1419   -3.8176    2.6434 H   0  0  0  0  0
    1.3983   -2.4637    3.8292 H   0  0  0  0  0
    0.8786   -2.1893    0.7742 H   0  0  0  0  0
    1.2233   -0.0390    2.8465 H   0  0  0  0  0
    7.1385    1.1996    0.8799 H   0  0  0  0  0
    7.4454   -3.0583    0.2661 H   0  0  0  0  0
    5.0139   -3.2592    0.6797 H   0  0  0  0  0
    0.5657    1.7405    2.1655 H   0  0  0  0  0
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    3.5392    3.1930    0.0207 H   0  0  0  0  0
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    1.3774    8.9572   -3.5020 H   0  0  0  0  0
    1.3096   -0.2655   -2.4589 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
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  2 42  1  0  0  0
  3  4  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
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 38 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717828

>  <PubChem CID>
127024597

>  <Formula>
C22H20BrF3N6O4S2

>  <Molecular Weight>
633.459000

>  <IUPAC Name>
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)S(=O)(=O)C5=CC=C(S5)Br.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)S(=O)(=O)C5=CC=C(S5)Br.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H19BrN6O2S2.C2HF3O2/c21-17-5-6-18(30-17)31(28,29)27-9-7-26(8-10-27)20-19(23-14-2-3-14)24-15-4-1-13(12-22)11-16(15)25-20;3-2(4,5)1(6)7/h1,4-6,11,14H,2-3,7-10H2,(H,23,24);(H,6,7)

>  <InChI Key>
FKORAUKUFQWSQP-UHFFFAOYSA-N

