
 CHEMBL3716133

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0881    5.6777    2.6382 C   0  0  0  0  0
   -0.1187    4.0087    2.0452 S   0  0  0  0  0
    0.1339    3.1168    3.1612 O   0  0  0  0  0
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    3.5228    3.6665   -0.6993 C   0  0  0  0  0
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    2.5747    4.1093    1.4950 C   0  0  0  0  0
    4.7365    3.5358   -1.5521 C   0  0  0  0  0
    5.7498    3.0817   -1.0239 O   0  0  0  0  0
    4.6844    3.9110   -2.8974 N   0  0  0  0  0
    3.8822    5.0409   -3.3781 C   0  0  0  0  0
    4.7004    6.3500   -3.3466 C   0  0  0  0  0
    5.9634    6.2048   -4.1222 N   0  0  0  0  0
    6.7615    5.0160   -3.6814 C   0  0  0  0  0
    5.9052    3.7339   -3.6934 C   0  0  0  0  0
    6.7516    7.3980   -4.0565 C   0  0  0  0  0
    8.0040    7.3113   -3.5459 N   0  0  0  0  0
    8.7246    8.4384   -3.4296 C   0  0  0  0  0
   10.0076    8.3718   -2.9004 C   0  0  0  0  0
   10.7858    9.5178   -2.7360 C   0  0  0  0  0
   10.2693   10.7525   -3.1051 C   0  0  0  0  0
    8.9849   10.8269   -3.6472 C   0  0  0  0  0
    8.2059    9.6892   -3.8239 C   0  0  0  0  0
    6.9849    9.7974   -4.3715 N   0  0  0  0  0
    6.2676    8.6571   -4.5271 C   0  0  0  0  0
    5.0010    8.7319   -5.1729 N   0  0  0  0  0
    4.5169   10.0327   -5.6356 C   0  0  0  0  0
    3.0535   10.2310   -5.9186 C   0  0  0  0  0
    3.6851   10.9029   -4.7350 C   0  0  0  0  0
    1.1625   -0.8232    0.6061 C   0  0  0  0  0
    0.7537   -1.7440   -0.0912 O   0  0  0  0  0
    0.6479   -0.4554    2.0032 C   0  0  0  0  0
   -0.6369   -0.0170    1.9922 F   0  0  0  0  0
    0.7179   -1.4827    2.8895 F   0  0  0  0  0
    1.4054    0.5562    2.5224 F   0  0  0  0  0
    2.1590    0.0082    0.1659 O   0  0  0  0  0
   -0.1072    6.3591    1.7864 H   0  0  0  0  0
    0.8074    5.8319    3.2428 H   0  0  0  0  0
   -0.9760    5.8312    3.2560 H   0  0  0  0  0
    0.1368    3.2835   -0.7577 H   0  0  0  0  0
    2.1103    3.0369   -2.2153 H   0  0  0  0  0
    4.6840    4.1835    1.0511 H   0  0  0  0  0
    2.7207    4.3507    2.5459 H   0  0  0  0  0
    2.9780    5.1867   -2.7877 H   0  0  0  0  0
    3.5777    4.8082   -4.4059 H   0  0  0  0  0
    4.0479    7.1251   -3.7532 H   0  0  0  0  0
    4.9295    6.6112   -2.3052 H   0  0  0  0  0
    7.6152    4.8667   -4.3542 H   0  0  0  0  0
    7.1366    5.1656   -2.6596 H   0  0  0  0  0
    5.5972    3.4945   -4.7180 H   0  0  0  0  0
    6.4903    2.8874   -3.3176 H   0  0  0  0  0
   10.4068    7.4034   -2.6082 H   0  0  0  0  0
   11.7869    9.4413   -2.3192 H   0  0  0  0  0
   10.8605   11.6557   -2.9774 H   0  0  0  0  0
    8.5801   11.7920   -3.9419 H   0  0  0  0  0
    4.9760    7.9691   -5.8489 H   0  0  0  0  0
    5.2123   10.5329   -6.3063 H   0  0  0  0  0
    2.3752    9.4084   -5.7279 H   0  0  0  0  0
    2.7812   10.8491   -6.7657 H   0  0  0  0  0
    3.8515   11.9724   -4.7783 H   0  0  0  0  0
    3.4487   10.5295   -3.7459 H   0  0  0  0  0
    2.3959    0.6887    0.8364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
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 13 18  1  0  0  0
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 33 39  1  0  0  0
 33 35  1  0  0  0
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 35 37  1  0  0  0
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 39 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716133

>  <PubChem CID>
127024202

>  <Formula>
C25H26F3N5O5S

>  <Molecular Weight>
565.568000

>  <IUPAC Name>
[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=NC4=CC=CC=C4N=C3NC5CC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H25N5O3S.C2HF3O2/c1-32(30,31)18-10-6-16(7-11-18)23(29)28-14-12-27(13-15-28)22-21(24-17-8-9-17)25-19-4-2-3-5-20(19)26-22;3-2(4,5)1(6)7/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,24,25);(H,6,7)

>  <InChI Key>
BNAOFHUQQRNIPS-UHFFFAOYSA-N

