
 CHEMBL3715595

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4693    1.0079    3.2976 C   0  0  0  0  0
   -0.6958    1.1303    2.3620 C   0  0  0  0  0
    0.6972    1.0242    1.8091 C   0  0  0  0  0
    1.1515   -0.1891    1.1569 N   0  0  0  0  0
    2.5145   -0.4169    0.8824 C   0  0  0  0  0
    3.3740    0.6337    0.9108 N   0  0  0  0  0
    4.6984    0.3756    0.7558 C   0  0  0  0  0
    5.6572    1.3900    0.8130 C   0  0  0  0  0
    6.9999    1.0784    0.6675 C   0  0  0  0  0
    7.4510   -0.1728    0.4603 N   0  0  0  0  0
    6.5035   -1.1392    0.3910 C   0  0  0  0  0
    5.1387   -0.9418    0.5250 C   0  0  0  0  0
    4.2848   -1.9832    0.4456 N   0  0  0  0  0
    2.9690   -1.7401    0.6409 C   0  0  0  0  0
    2.0517   -2.8354    0.6747 N   0  0  0  0  0
    1.7858   -3.1653    2.0984 C   0  0  0  0  0
    0.9480   -4.4554    2.2347 C   0  0  0  0  0
    1.4881   -5.6384    1.5251 N   0  0  0  0  0
    1.6769   -5.2463    0.1038 C   0  0  0  0  0
    2.5535   -3.9873   -0.1127 C   0  0  0  0  0
    2.7604   -6.1240    2.1014 C   0  0  0  0  0
    2.6389   -6.6225    3.5285 C   0  0  0  0  0
    3.3811   -6.0896    4.5978 C   0  0  0  0  0
    3.2231   -6.5919    5.8951 C   0  0  0  0  0
    2.3367   -7.6398    6.1425 C   0  0  0  0  0
    1.6071   -8.1850    5.0909 C   0  0  0  0  0
    1.7528   -7.6855    3.7967 C   0  0  0  0  0
    0.5223   -9.4854    5.3902 Cl  0  0  0  0  0
    4.5211   -4.8072    4.3961 Cl  0  0  0  0  0
    5.2051    3.0408    1.0501 Cl  0  0  0  0  0
    2.2900    2.1360   -2.7045 C   0  0  0  0  0
    2.2516    1.8751   -3.9040 O   0  0  0  0  0
    1.7120    3.3950   -2.0491 C   0  0  0  0  0
    2.2429    4.5442   -2.5464 F   0  0  0  0  0
    0.3620    3.4905   -2.1851 F   0  0  0  0  0
    1.9602    3.4065   -0.7060 F   0  0  0  0  0
    2.8800    1.2785   -1.8202 O   0  0  0  0  0
    0.7730    1.8804    3.8630 H   0  0  0  0  0
    0.5989    0.0693    3.8253 H   0  0  0  0  0
   -1.1929    2.0919    2.3040 H   0  0  0  0  0
   -1.3586    0.2798    2.2622 H   0  0  0  0  0
    1.1120    1.9343    1.3822 H   0  0  0  0  0
    0.5461   -0.7661    0.5787 H   0  0  0  0  0
    7.7688    1.8450    0.7130 H   0  0  0  0  0
    6.8879   -2.1426    0.2210 H   0  0  0  0  0
    1.2227   -2.3592    2.5824 H   0  0  0  0  0
    2.7267   -3.2783    2.6476 H   0  0  0  0  0
    0.7896   -4.6782    3.2958 H   0  0  0  0  0
   -0.0563   -4.2587    1.8347 H   0  0  0  0  0
    2.0978   -6.0874   -0.4611 H   0  0  0  0  0
    0.6856   -5.0645   -0.3328 H   0  0  0  0  0
    3.5884   -4.2444    0.1431 H   0  0  0  0  0
    2.5329   -3.7277   -1.1786 H   0  0  0  0  0
    3.5509   -5.3759    2.0135 H   0  0  0  0  0
    3.1086   -6.9807    1.5074 H   0  0  0  0  0
    3.7944   -6.1711    6.7202 H   0  0  0  0  0
    2.2245   -8.0247    7.1524 H   0  0  0  0  0
    1.1705   -8.1160    2.9834 H   0  0  0  0  0
    2.8175    1.5702   -0.8747 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  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 30  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
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 16 47  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 31 37  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715595

>  <PubChem CID>
127024149

>  <Formula>
C23H22Cl3F3N6O2

>  <Molecular Weight>
577.814000

>  <IUPAC Name>
8-chloro-N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3N=C2N4CCN(CC4)CC5=C(C=CC(=C5)Cl)Cl)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3N=C2N4CCN(CC4)CC5=C(C=CC(=C5)Cl)Cl)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C21H21Cl3N6.C2HF3O2/c22-14-1-4-16(23)13(9-14)12-29-5-7-30(8-6-29)21-20(26-15-2-3-15)28-19-17(24)10-25-11-18(19)27-21;3-2(4,5)1(6)7/h1,4,9-11,15H,2-3,5-8,12H2,(H,26,28);(H,6,7)

>  <InChI Key>
DSSPBFNNXJUXED-UHFFFAOYSA-N

