
 CHEMBL3714945

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0602    3.4303    2.6357 C   0  0  0  0  0
    2.4435    3.4124    2.9665 O   0  0  0  0  0
    3.3078    3.9070    2.0307 C   0  0  0  0  0
    2.9599    4.4666    0.8055 C   0  0  0  0  0
    3.9625    4.9311   -0.0420 C   0  0  0  0  0
    5.3159    4.8406    0.2938 C   0  0  0  0  0
    5.6602    4.2972    1.5287 C   0  0  0  0  0
    4.6578    3.8299    2.3869 C   0  0  0  0  0
    6.2010    5.3647   -0.6038 O   0  0  0  0  0
    7.4813    4.7320   -0.7479 C   0  0  0  0  0
    7.3685    3.4613   -1.5988 C   0  0  0  0  0
    6.9678    3.7843   -3.0399 C   0  0  0  0  0
    7.9405    4.7417   -3.6102 N   0  0  0  0  0
    7.9638    6.0148   -2.8674 C   0  0  0  0  0
    8.4099    5.7418   -1.4315 C   0  0  0  0  0
    7.6142    4.9558   -4.9883 C   0  0  0  0  0
    6.9440    6.0728   -5.3580 N   0  0  0  0  0
    6.6631    6.2228   -6.6648 C   0  0  0  0  0
    7.0369    5.2524   -7.6150 C   0  0  0  0  0
    6.6633    5.5023   -8.9244 C   0  0  0  0  0
    6.0048    6.6065   -9.3591 N   0  0  0  0  0
    5.6949    7.5200   -8.4222 C   0  0  0  0  0
    5.9993    7.3645   -7.0826 C   0  0  0  0  0
    7.7334    4.1487   -7.2717 N   0  0  0  0  0
    8.0543    4.0145   -5.9639 C   0  0  0  0  0
    8.8671    2.9197   -5.5389 N   0  0  0  0  0
    9.7406    2.2978   -6.5403 C   0  0  0  0  0
   10.7318    1.2480   -6.1192 C   0  0  0  0  0
    9.5454    0.8682   -6.9548 C   0  0  0  0  0
    3.6031    5.4660   -1.2221 F   0  0  0  0  0
   -0.8815   -0.2878    1.1259 C   0  0  0  0  0
   -1.0529   -1.2826    0.4325 O   0  0  0  0  0
   -1.7510    0.9743    1.1553 C   0  0  0  0  0
   -1.5834    1.7365    0.0376 F   0  0  0  0  0
   -3.0807    0.6905    1.2321 F   0  0  0  0  0
   -1.4779    1.7936    2.2116 F   0  0  0  0  0
    0.2034   -0.2431    1.9420 O   0  0  0  0  0
    0.6939    4.4564    2.5262 H   0  0  0  0  0
    0.5138    2.9660    3.4621 H   0  0  0  0  0
    0.8647    2.8431    1.7325 H   0  0  0  0  0
    1.9324    4.5668    0.4769 H   0  0  0  0  0
    6.6871    4.2497    1.8710 H   0  0  0  0  0
    4.9321    3.4108    3.3533 H   0  0  0  0  0
    7.9215    4.4964    0.2256 H   0  0  0  0  0
    6.6300    2.7738   -1.1715 H   0  0  0  0  0
    8.3361    2.9437   -1.5997 H   0  0  0  0  0
    6.9550    2.8444   -3.6046 H   0  0  0  0  0
    5.9502    4.1971   -3.0670 H   0  0  0  0  0
    8.6831    6.7053   -3.3260 H   0  0  0  0  0
    6.9798    6.5025   -2.8623 H   0  0  0  0  0
    9.4355    5.3523   -1.4323 H   0  0  0  0  0
    8.4111    6.6863   -0.8751 H   0  0  0  0  0
    6.9060    4.7800   -9.6996 H   0  0  0  0  0
    5.1824    8.4068   -8.7826 H   0  0  0  0  0
    5.7258    8.1287   -6.3634 H   0  0  0  0  0
    9.3351    3.2488   -4.6912 H   0  0  0  0  0
   10.0941    2.9945   -7.2989 H   0  0  0  0  0
   10.7425    0.9346   -5.0828 H   0  0  0  0  0
   11.7067    1.2629   -6.5929 H   0  0  0  0  0
    9.7089    0.6238   -7.9976 H   0  0  0  0  0
    8.7471    0.3077   -6.4844 H   0  0  0  0  0
    0.6575   -1.1014    1.7975 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
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 15 52  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  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 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714945

>  <PubChem CID>
127024604

>  <Formula>
C24H25F4N5O4

>  <Molecular Weight>
523.489000

>  <IUPAC Name>
N-cyclopropyl-2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=C(C=NC=C4)N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)OC2CCN(CC2)C3=NC4=C(C=NC=C4)N=C3NC5CC5)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H24FN5O2.C2HF3O2/c1-29-16-4-5-20(17(23)12-16)30-15-7-10-28(11-8-15)22-21(25-14-2-3-14)26-19-13-24-9-6-18(19)27-22;3-2(4,5)1(6)7/h4-6,9,12-15H,2-3,7-8,10-11H2,1H3,(H,25,26);(H,6,7)

>  <InChI Key>
BGAHYUSAPSQFRD-UHFFFAOYSA-N

