
 CHEMBL3608417

 57 61  0  0  0  0  0  0  0  0999 V2000
    9.3221    3.8928    9.1848 C   0  0  0  0  0
    9.7125    4.4111    7.8964 N   0  0  0  0  0
    9.3455    3.9322    6.6715 C   0  0  0  0  0
    9.9732    4.7310    5.7362 C   0  0  0  0  0
   10.6870    5.6690    6.5192 C   0  0  0  0  0
   10.5286    5.4771    7.8316 N   0  0  0  0  0
    9.8722    4.5777    4.2947 C   0  0  0  0  0
   10.0422    5.6820    3.4527 C   0  0  0  0  0
    9.9739    5.5267    2.0685 C   0  0  0  0  0
    9.7364    4.2834    1.4805 C   0  0  0  0  0
    9.5511    3.1802    2.3247 C   0  0  0  0  0
    9.6243    3.3260    3.7146 C   0  0  0  0  0
    9.6724    4.1476   -0.0173 C   0  0  0  0  0
   10.7461    3.3001   -0.5290 N   0  0  0  0  0
   10.6148    1.9553   -0.7701 C   0  0  0  0  0
   11.8310    1.4583   -1.2082 C   0  0  0  0  0
   12.7087    2.5733   -1.2888 C   0  0  0  0  0
   12.0167    3.7115   -0.8682 C   0  0  0  0  0
   12.6422    4.9616   -0.8446 C   0  0  0  0  0
   13.9672    4.9955   -1.2692 C   0  0  0  0  0
   14.5818    3.8196   -1.6736 C   0  0  0  0  0
   14.0061    2.5977   -1.6989 N   0  0  0  0  0
   12.0832    0.0583   -1.5079 C   0  0  0  0  0
   11.1932   -0.7873   -1.4852 O   0  0  0  0  0
   13.3907   -0.2490   -1.8080 N   0  0  0  0  0
   13.7975   -1.6124   -2.1258 C   0  0  0  0  0
   15.2878   -1.8512   -1.8597 C   0  0  0  0  0
   15.6448   -3.2063   -2.1481 O   0  0  0  0  0
   15.4449   -3.5260   -3.5266 C   0  0  0  0  0
   13.9790   -3.3771   -3.9164 C   0  0  0  0  0
   13.4617   -1.9806   -3.5841 C   0  0  0  0  0
   14.0655   -1.0418   -4.4846 O   0  0  0  0  0
   10.1416    6.6077    1.2928 F   0  0  0  0  0
    8.6432    3.0478    9.0466 H   0  0  0  0  0
    8.8192    4.6887    9.7396 H   0  0  0  0  0
   10.2225    3.5656    9.7109 H   0  0  0  0  0
    8.6810    3.0854    6.5760 H   0  0  0  0  0
   11.3240    6.4790    6.1882 H   0  0  0  0  0
   10.2216    6.6759    3.8517 H   0  0  0  0  0
    9.3622    2.1904    1.9132 H   0  0  0  0  0
    9.5039    2.4399    4.3346 H   0  0  0  0  0
    9.7419    5.1135   -0.5294 H   0  0  0  0  0
    8.7165    3.6987   -0.3128 H   0  0  0  0  0
    9.6816    1.4366   -0.5879 H   0  0  0  0  0
   12.1320    5.8608   -0.5164 H   0  0  0  0  0
   14.5163    5.9318   -1.2829 H   0  0  0  0  0
   15.6171    3.8377   -2.0070 H   0  0  0  0  0
   14.0612    0.5187   -1.8597 H   0  0  0  0  0
   13.2276   -2.2933   -1.4789 H   0  0  0  0  0
   15.5112   -1.6695   -0.8027 H   0  0  0  0  0
   15.9233   -1.1719   -2.4413 H   0  0  0  0  0
   16.0945   -2.8961   -4.1450 H   0  0  0  0  0
   15.7598   -4.5644   -3.6723 H   0  0  0  0  0
   13.8650   -3.5879   -4.9854 H   0  0  0  0  0
   13.3853   -4.1113   -3.3580 H   0  0  0  0  0
   12.3808   -1.9387   -3.7591 H   0  0  0  0  0
   13.7006   -0.1693   -4.2466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
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 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3608417

>  <PubChem CID>
117937652

>  <Formula>
C24H24FN5O3

>  <Molecular Weight>
449.486000

>  <IUPAC Name>
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolo[3,2-b]pyridine-3-carboxamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3C=C(C4=C3C=CC=N4)C(=O)NC5COCCC5O)F

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3C=C(C4=C3C=CC=N4)C(=O)N[C@H]5COCC[C@@H]5O)F

>  <InChI Std. ID>
InChI=1S/C24H24FN5O3/c1-29-11-17(10-27-29)15-4-5-16(19(25)9-15)12-30-13-18(23-21(30)3-2-7-26-23)24(32)28-20-14-33-8-6-22(20)31/h2-5,7,9-11,13,20,22,31H,6,8,12,14H2,1H3,(H,28,32)/t20-,22-/m0/s1

>  <InChI Key>
ARXNYUWFHDFBSN-UNMCSNQZSA-N

