
 CHEMBL3717213

 61 64  0  0  0  0  0  0  0  0999 V2000
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   -0.2388   -2.0129    3.3067 C   0  0  0  0  0
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    3.4678    0.8807    1.4816 C   0  0  0  0  0
    2.7964    2.1058    1.7904 N   0  0  0  0  0
    1.9009    2.4644    0.6586 C   0  0  0  0  0
    1.1952    3.8095    0.9366 C   0  0  0  0  0
    2.1708    4.9233    1.2007 N   0  0  0  0  0
    3.0942    4.5357    2.3171 C   0  0  0  0  0
    3.7861    3.1800    2.0753 C   0  0  0  0  0
    2.8749    5.5814   -0.2060 S   0  0  0  0  0
    3.9506    4.7091   -0.6241 O   0  0  0  0  0
    1.8060    5.9255   -1.1185 O   0  0  0  0  0
    3.5903    7.1099    0.3539 C   0  0  0  0  0
    4.9752    7.3018    0.2898 C   0  0  0  0  0
    5.5172    8.5327    0.6681 C   0  0  0  0  0
    4.6759    9.5586    1.1016 C   0  0  0  0  0
    3.2947    9.3656    1.1644 C   0  0  0  0  0
    2.7457    8.1377    0.7867 C   0  0  0  0  0
    5.3466   11.0783    1.5500 Cl  0  0  0  0  0
   -0.2733   -1.2005   -3.0611 C   0  0  0  0  0
   -1.1975   -1.9940   -2.9213 O   0  0  0  0  0
   -0.3628    0.1611   -3.7582 C   0  0  0  0  0
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    0.3415   -2.6965    1.2643 H   0  0  0  0  0
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   -1.0233   -1.3772    2.9172 H   0  0  0  0  0
    1.9051   -1.8821    3.8203 H   0  0  0  0  0
    1.4573    0.4476    2.8751 H   0  0  0  0  0
    7.1636    0.7393    0.1873 H   0  0  0  0  0
    7.2639   -3.5726    0.1393 H   0  0  0  0  0
    4.9107   -3.6067    0.9028 H   0  0  0  0  0
    1.1266    1.6993    0.5257 H   0  0  0  0  0
    2.4676    2.5271   -0.2790 H   0  0  0  0  0
    0.5310    4.0730    0.1070 H   0  0  0  0  0
    0.5542    3.7159    1.8226 H   0  0  0  0  0
    3.8402    5.3176    2.4878 H   0  0  0  0  0
    2.4931    4.4815    3.2341 H   0  0  0  0  0
    4.5092    3.2938    1.2614 H   0  0  0  0  0
    4.3477    2.9173    2.9809 H   0  0  0  0  0
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    2.6422   10.1713    1.4920 H   0  0  0  0  0
    1.6678    7.9923    0.8140 H   0  0  0  0  0
    1.6189   -0.7541   -2.7552 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  2 43  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 45  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
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 10 13  1  0  0  0
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 39 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717213

>  <PubChem CID>
127024602

>  <Formula>
C24H22ClF3N6O4S

>  <Molecular Weight>
582.983000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

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

>  <InChI Std. ID>
InChI=1S/C22H21ClN6O2S.C2HF3O2/c23-16-2-6-18(7-3-16)32(30,31)29-11-9-28(10-12-29)22-21(25-17-4-5-17)26-19-8-1-15(14-24)13-20(19)27-22;3-2(4,5)1(6)7/h1-3,6-8,13,17H,4-5,9-12H2,(H,25,26);(H,6,7)

>  <InChI Key>
BZNWJUYTHLBVRH-UHFFFAOYSA-N

