
 CHEMBL3718669

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.1624    1.5618   -2.7978 C   0  0  0  0  0
    3.6330    2.1189   -1.4534 C   0  0  0  0  0
    2.4576    2.6694   -0.6521 C   0  0  0  0  0
    4.2797    1.0535   -0.6751 N   0  0  0  0  0
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    7.9960    3.9540   -0.1710 C   0  0  0  0  0
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   10.2077    3.0747    0.1646 C   0  0  0  0  0
    9.6731    1.7849    0.1771 C   0  0  0  0  0
    8.3118    1.5640    0.0089 C   0  0  0  0  0
    7.8378    0.3057    0.0194 N   0  0  0  0  0
    6.5085    0.1398   -0.1778 C   0  0  0  0  0
    5.9554   -1.1818   -0.1508 N   0  0  0  0  0
    5.4647   -1.4334    1.2268 C   0  0  0  0  0
    4.9981   -2.9016    1.3927 C   0  0  0  0  0
    5.9740   -3.9437    0.9839 N   0  0  0  0  0
    6.4140   -3.6209   -0.3993 C   0  0  0  0  0
    6.9551   -2.1824   -0.5903 C   0  0  0  0  0
    7.1426   -4.0187    1.8893 C   0  0  0  0  0
    6.8454   -4.5486    3.2819 C   0  0  0  0  0
    7.5857   -4.1359    4.4061 C   0  0  0  0  0
    7.3156   -4.6617    5.6754 C   0  0  0  0  0
    6.3158   -5.6192    5.8424 C   0  0  0  0  0
    5.5976   -6.0607    4.7358 C   0  0  0  0  0
    5.8646   -5.5441    3.4670 C   0  0  0  0  0
    4.3733   -7.2523    4.9356 Cl  0  0  0  0  0
    8.8703   -2.9841    4.2940 Cl  0  0  0  0  0
   -0.6212   -0.4019    0.3268 C   0  0  0  0  0
   -0.4364   -1.4092   -0.3458 O   0  0  0  0  0
   -1.2876    0.8995   -0.1348 C   0  0  0  0  0
   -0.7518    1.3694   -1.2974 F   0  0  0  0  0
   -2.6208    0.7360   -0.3693 F   0  0  0  0  0
   -1.1825    1.9149    0.7686 F   0  0  0  0  0
   -0.2337   -0.4116    1.6279 O   0  0  0  0  0
    2.4496    0.7428   -2.6670 H   0  0  0  0  0
    4.0133    1.1785   -3.3730 H   0  0  0  0  0
    2.6813    2.3450   -3.3933 H   0  0  0  0  0
    4.2996    2.9601   -1.6781 H   0  0  0  0  0
    1.7145    1.8925   -0.4470 H   0  0  0  0  0
    1.9631    3.4806   -1.1976 H   0  0  0  0  0
    2.7966    3.0689    0.3100 H   0  0  0  0  0
    4.2072    0.1299   -1.1058 H   0  0  0  0  0
    7.3315    4.8037   -0.3084 H   0  0  0  0  0
    9.7646    5.1752   -0.0167 H   0  0  0  0  0
   11.2775    3.2223    0.2875 H   0  0  0  0  0
   10.3320    0.9312    0.3139 H   0  0  0  0  0
    4.6094   -0.7831    1.4481 H   0  0  0  0  0
    6.2446   -1.2170    1.9690 H   0  0  0  0  0
    4.6723   -3.0627    2.4266 H   0  0  0  0  0
    4.0956   -3.0459    0.7829 H   0  0  0  0  0
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    7.8807   -4.7103    1.4610 H   0  0  0  0  0
    7.8880   -4.3319    6.5396 H   0  0  0  0  0
    6.1117   -6.0205    6.8315 H   0  0  0  0  0
    5.3010   -5.9120    2.6110 H   0  0  0  0  0
    0.1593   -1.3001    1.7614 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5 14  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 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 27 61  1  0  0  0
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 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718669

>  <PubChem CID>
127024820

>  <Formula>
C24H26Cl2F3N5O2

>  <Molecular Weight>
544.400000

>  <IUPAC Name>
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-propan-2-ylquinoxalin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)NC1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=C(C=CC(=C4)Cl)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)NC1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=C(C=CC(=C4)Cl)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H25Cl2N5.C2HF3O2/c1-15(2)25-21-22(27-20-6-4-3-5-19(20)26-21)29-11-9-28(10-12-29)14-16-13-17(23)7-8-18(16)24;3-2(4,5)1(6)7/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26);(H,6,7)

>  <InChI Key>
CNQDVRIDPCQPHJ-UHFFFAOYSA-N

