
 CHEMBL3717929

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.8449    0.2095    0.1388 C   0  0  0  0  0
   -0.6502    0.5569    0.3337 C   0  0  0  0  0
   -1.5040   -0.6359    0.4915 N   0  0  0  0  0
   -0.9459   -1.7849    1.2213 C   0  0  0  0  0
    0.5545   -2.0093    0.9321 C   0  0  0  0  0
    1.4033   -0.7989    1.0659 N   0  0  0  0  0
    1.4330   -0.3394    2.4662 C   0  0  0  0  0
    2.4434    0.7554    2.7361 C   0  0  0  0  0
    2.0484    2.1023    2.7610 C   0  0  0  0  0
    2.9802    3.1051    3.0268 C   0  0  0  0  0
    4.3103    2.7839    3.2837 C   0  0  0  0  0
    4.7146    1.4493    3.2623 C   0  0  0  0  0
    3.7884    0.4415    2.9813 C   0  0  0  0  0
    2.4783    4.7512    3.0418 Cl  0  0  0  0  0
   -2.5131   -0.8713   -0.4418 C   0  0  0  0  0
   -2.6318   -2.1200   -0.9473 N   0  0  0  0  0
   -3.6494   -2.3501   -1.8044 C   0  0  0  0  0
   -4.5707   -1.3523   -2.1920 C   0  0  0  0  0
   -5.5888   -1.6024   -3.0244 N   0  0  0  0  0
   -5.7384   -2.8530   -3.5023 C   0  0  0  0  0
   -4.8872   -3.8911   -3.1905 C   0  0  0  0  0
   -3.8285   -3.6206   -2.3308 C   0  0  0  0  0
   -4.4498   -0.1227   -1.7069 N   0  0  0  0  0
   -3.4551    0.1307   -0.8226 C   0  0  0  0  0
   -3.4060    1.4080   -0.1984 N   0  0  0  0  0
   -4.0676    2.5858   -0.5983 C   0  0  0  0  0
   -4.4315    3.5389    0.3627 C   0  0  0  0  0
   -5.0433    4.7395   -0.0116 C   0  0  0  0  0
   -5.2756    5.0157   -1.3566 C   0  0  0  0  0
   -4.8913    4.0948   -2.3260 C   0  0  0  0  0
   -4.2861    2.8939   -1.9475 C   0  0  0  0  0
    2.2497    1.4365   -3.4521 C   0  0  0  0  0
    2.3721    0.6756   -4.4063 O   0  0  0  0  0
    1.2478    2.5887   -3.3172 C   0  0  0  0  0
    1.3650    3.4983   -4.3248 F   0  0  0  0  0
   -0.0413    2.1471   -3.3420 F   0  0  0  0  0
    1.3824    3.2869   -2.1533 F   0  0  0  0  0
    3.0541    1.2605   -2.3734 O   0  0  0  0  0
    0.9717   -0.1761   -0.8822 H   0  0  0  0  0
    1.4397    1.1294    0.1616 H   0  0  0  0  0
   -0.9393    1.1695   -0.5277 H   0  0  0  0  0
   -0.7713    1.1805    1.2264 H   0  0  0  0  0
   -1.0818   -1.5915    2.2922 H   0  0  0  0  0
   -1.4851   -2.7212    1.0345 H   0  0  0  0  0
    0.9389   -2.8021    1.5858 H   0  0  0  0  0
    0.6652   -2.3953   -0.0904 H   0  0  0  0  0
    1.7041   -1.1850    3.1137 H   0  0  0  0  0
    0.4503   -0.0094    2.8238 H   0  0  0  0  0
    1.0129    2.3719    2.5714 H   0  0  0  0  0
    5.0338    3.5654    3.4987 H   0  0  0  0  0
    5.7517    1.1932    3.4638 H   0  0  0  0  0
    4.1179   -0.5956    2.9617 H   0  0  0  0  0
   -6.5905   -2.9977   -4.1608 H   0  0  0  0  0
   -5.0423   -4.8827   -3.5999 H   0  0  0  0  0
   -3.1356   -4.4116   -2.0576 H   0  0  0  0  0
   -3.3881    1.2674    0.8063 H   0  0  0  0  0
   -4.2556    3.3510    1.4180 H   0  0  0  0  0
   -5.3369    5.4590    0.7477 H   0  0  0  0  0
   -5.7502    5.9477   -1.6504 H   0  0  0  0  0
   -5.0581    4.3044   -3.3790 H   0  0  0  0  0
   -3.9821    2.1976   -2.7254 H   0  0  0  0  0
    3.6113    0.4834   -2.5933 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 52  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 38  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717929

>  <PubChem CID>
127024650

>  <Formula>
C26H24ClF3N6O2

>  <Molecular Weight>
544.963000

>  <IUPAC Name>
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-phenylpyrido[2,3-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=CC=C2)Cl)C3=NC4=C(N=CC=C4)N=C3NC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=CC=C2)Cl)C3=NC4=C(N=CC=C4)N=C3NC5=CC=CC=C5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C24H23ClN6.C2HF3O2/c25-19-7-4-6-18(16-19)17-30-12-14-31(15-13-30)24-23(27-20-8-2-1-3-9-20)29-22-21(28-24)10-5-11-26-22;3-2(4,5)1(6)7/h1-11,16H,12-15,17H2,(H,26,27,29);(H,6,7)

>  <InChI Key>
AWAUBBIHOYYBAP-UHFFFAOYSA-N

