
 CHEMBL3715372

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.8703   -2.5115    2.9276 C   0  0  0  0  0
    0.1747   -1.6440    3.9359 C   0  0  0  0  0
    1.5899   -1.3412    3.5332 C   0  0  0  0  0
    1.8985   -0.1422    2.7464 N   0  0  0  0  0
    3.1495   -0.1176    2.0642 C   0  0  0  0  0
    3.7702   -1.2816    1.7530 N   0  0  0  0  0
    4.9394   -1.2034    1.0929 C   0  0  0  0  0
    5.5016    0.0390    0.7480 C   0  0  0  0  0
    6.7127    0.0057    0.0784 C   0  0  0  0  0
    7.3883   -1.1176   -0.2694 N   0  0  0  0  0
    6.8112   -2.2835    0.0739 C   0  0  0  0  0
    5.6050   -2.3667    0.7461 C   0  0  0  0  0
    4.8960    1.2041    1.0481 N   0  0  0  0  0
    3.7071    1.1365    1.6901 C   0  0  0  0  0
    3.0166    2.3563    2.0161 N   0  0  0  0  0
    2.1246    2.6625    0.8775 C   0  0  0  0  0
    1.4135    4.0041    1.1011 C   0  0  0  0  0
    2.3732    5.1552    1.4584 C   0  0  0  0  0
    3.2958    4.7204    2.6001 C   0  0  0  0  0
    4.0097    3.4136    2.2715 C   0  0  0  0  0
    3.1493    5.6445    0.2210 C   0  0  0  0  0
    3.2881    4.8985   -0.7479 O   0  0  0  0  0
    3.6695    7.0128    0.2377 C   0  0  0  0  0
    3.8550    7.8997    1.2831 C   0  0  0  0  0
    4.3912    9.1519    0.8547 C   0  0  0  0  0
    4.5757    9.1950   -0.5073 C   0  0  0  0  0
    4.1437    7.7241   -1.2559 S   0  0  0  0  0
    0.1254   -2.8719   -3.4384 C   0  0  0  0  0
   -0.3394   -3.8850   -2.9298 O   0  0  0  0  0
   -0.6745   -1.7997   -4.1872 C   0  0  0  0  0
   -1.3263   -2.2828   -5.2778 F   0  0  0  0  0
   -1.5997   -1.1788   -3.4094 F   0  0  0  0  0
    0.1614   -0.8180   -4.6454 F   0  0  0  0  0
    1.4669   -2.6026   -3.3828 O   0  0  0  0  0
    1.1878   -3.5021    3.2296 H   0  0  0  0  0
    0.5686   -2.4387    1.8896 H   0  0  0  0  0
    0.0077   -2.0520    4.9256 H   0  0  0  0  0
   -0.6147   -0.9947    3.5784 H   0  0  0  0  0
    2.3590   -1.5651    4.2698 H   0  0  0  0  0
    1.8301    0.7489    3.2424 H   0  0  0  0  0
    7.1933    0.9370   -0.2113 H   0  0  0  0  0
    7.3582   -3.1778   -0.2126 H   0  0  0  0  0
    5.1812   -3.3314    0.9991 H   0  0  0  0  0
    1.3537    1.8869    0.7806 H   0  0  0  0  0
    2.6808    2.6753   -0.0675 H   0  0  0  0  0
    0.8291    4.2566    0.2082 H   0  0  0  0  0
    0.6963    3.8850    1.9239 H   0  0  0  0  0
    1.7534    5.9962    1.7957 H   0  0  0  0  0
    4.0463    5.4837    2.8256 H   0  0  0  0  0
    2.6954    4.5866    3.5098 H   0  0  0  0  0
    4.6762    3.5826    1.4159 H   0  0  0  0  0
    4.6292    3.1338    3.1345 H   0  0  0  0  0
    3.6349    7.6787    2.3199 H   0  0  0  0  0
    4.6234    9.9813    1.5121 H   0  0  0  0  0
    4.9514   10.0170   -1.1018 H   0  0  0  0  0
    1.6975   -1.7546   -3.8243 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 13  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 43  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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 17 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715372

>  <PubChem CID>
127024825

>  <Formula>
C22H22F3N5O3S

>  <Molecular Weight>
493.505000

>  <IUPAC Name>
[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=CC=CS5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=CC=CS5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C20H21N5OS.C2HF3O2/c26-18(17-2-1-11-27-17)13-6-9-25(10-7-13)20-19(22-14-3-4-14)23-15-5-8-21-12-16(15)24-20;3-2(4,5)1(6)7/h1-2,5,8,11-14H,3-4,6-7,9-10H2,(H,22,23);(H,6,7)

>  <InChI Key>
DMAGRONCFUBGQN-UHFFFAOYSA-N

