
 CHEMBL3714997

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.1542    1.0622    3.1291 C   0  0  0  0  0
   -0.8360    0.8046    2.0326 C   0  0  0  0  0
    0.6371    0.7148    1.7487 C   0  0  0  0  0
    1.2632   -0.5804    1.5005 N   0  0  0  0  0
    2.6509   -0.6690    1.2126 C   0  0  0  0  0
    3.3945    0.4676    1.1663 N   0  0  0  0  0
    4.7165    0.3232    0.9527 C   0  0  0  0  0
    5.5338    1.4470    0.9481 C   0  0  0  0  0
    6.9075    1.3465    0.7187 C   0  0  0  0  0
    7.4738    0.0998    0.4891 C   0  0  0  0  0
    6.6617   -1.0346    0.4896 C   0  0  0  0  0
    5.2942   -0.9451    0.7166 C   0  0  0  0  0
    4.5510   -2.0634    0.7000 N   0  0  0  0  0
    3.2281   -1.9455    0.9620 C   0  0  0  0  0
    2.4028   -3.1078    0.9409 N   0  0  0  0  0
    2.1909   -3.5814    2.3324 C   0  0  0  0  0
    1.3694   -4.8942    2.3321 C   0  0  0  0  0
    1.9323   -5.9930    1.5047 N   0  0  0  0  0
    2.1329   -5.4554    0.1347 C   0  0  0  0  0
    2.9694   -4.1541    0.0590 C   0  0  0  0  0
    3.2148   -6.4965    2.0492 C   0  0  0  0  0
    3.1220   -7.0979    3.4408 C   0  0  0  0  0
    2.7473   -8.4280    3.6127 C   0  0  0  0  0
    2.6814   -8.9445    4.9035 C   0  0  0  0  0
    2.9719   -8.1200    5.9837 C   0  0  0  0  0
    3.3223   -6.8060    5.7290 C   0  0  0  0  0
    3.4080   -6.2786    4.4889 N   0  0  0  0  0
    1.9866    1.9066   -2.2875 C   0  0  0  0  0
    1.5282    1.7528   -3.4157 O   0  0  0  0  0
    2.3092    3.2570   -1.6420 C   0  0  0  0  0
    3.2644    3.9518   -2.3171 F   0  0  0  0  0
    1.2238    4.0709   -1.5425 F   0  0  0  0  0
    2.7835    3.0981   -0.3714 F   0  0  0  0  0
    2.2575    0.8337   -1.4914 O   0  0  0  0  0
    0.2916    2.0817    3.4690 H   0  0  0  0  0
    0.2551    0.3160    3.9082 H   0  0  0  0  0
   -1.3768    1.6526    1.6285 H   0  0  0  0  0
   -1.4112   -0.1121    2.0745 H   0  0  0  0  0
    1.0476    1.5261    1.1534 H   0  0  0  0  0
    0.7809   -1.2516    0.9006 H   0  0  0  0  0
    5.0933    2.4244    1.1344 H   0  0  0  0  0
    7.5284    2.2390    0.7234 H   0  0  0  0  0
    8.5423    0.0048    0.3113 H   0  0  0  0  0
    7.1035   -2.0121    0.3108 H   0  0  0  0  0
    1.6310   -2.8371    2.9107 H   0  0  0  0  0
    3.1503   -3.7377    2.8417 H   0  0  0  0  0
    1.1974   -5.2272    3.3612 H   0  0  0  0  0
    0.3667   -4.6708    1.9410 H   0  0  0  0  0
    2.5901   -6.2218   -0.5032 H   0  0  0  0  0
    1.1432   -5.2616   -0.3002 H   0  0  0  0  0
    4.0083   -4.3918    0.3187 H   0  0  0  0  0
    2.9603   -3.7968   -0.9785 H   0  0  0  0  0
    3.9882   -5.7204    2.0764 H   0  0  0  0  0
    3.6022   -7.2764    1.3798 H   0  0  0  0  0
    2.5130   -9.0523    2.7565 H   0  0  0  0  0
    2.4014   -9.9815    5.0644 H   0  0  0  0  0
    2.9237   -8.4918    7.0013 H   0  0  0  0  0
    3.5506   -6.1199    6.5394 H   0  0  0  0  0
    2.6123    1.0772   -0.5984 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  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 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714997

>  <PubChem CID>
127024648

>  <Formula>
C23H25F3N6O2

>  <Molecular Weight>
474.488000

>  <IUPAC Name>
N-cyclopropyl-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC1NC2=NC3=CC=CC=C3N=C2N4CCN(CC4)CC5=CC=CC=N5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=CC=CC=C3N=C2N4CCN(CC4)CC5=CC=CC=N5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H24N6.C2HF3O2/c1-2-7-19-18(6-1)24-20(23-16-8-9-16)21(25-19)27-13-11-26(12-14-27)15-17-5-3-4-10-22-17;3-2(4,5)1(6)7/h1-7,10,16H,8-9,11-15H2,(H,23,24);(H,6,7)

>  <InChI Key>
CWKHCSXZBXWMON-UHFFFAOYSA-N

