
 CHEMBL301680

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.6836   11.7072   -4.4635 C   0  0  0  0  0
    4.5601   11.4695   -3.4559 C   0  0  0  0  0
    3.3574   12.3748   -3.7227 C   0  0  0  0  0
    4.2264   10.0498   -3.3487 N   0  0  0  0  0
    3.5076    9.2590   -4.2166 C   0  0  0  0  0
    2.8337    9.5180   -5.4212 C   0  0  0  0  0
    2.1555    8.4599   -6.0371 C   0  0  0  0  0
    2.1737    7.1800   -5.4923 C   0  0  0  0  0
    2.8719    6.9236   -4.3097 C   0  0  0  0  0
    3.5386    7.9802   -3.6575 C   0  0  0  0  0
    4.2855    8.1103   -2.4561 C   0  0  0  0  0
    4.6872    9.3839   -2.2646 N   0  0  0  0  0
    4.6116    7.0554   -1.4819 C   0  0  0  0  0
    4.5530    5.8538   -1.7312 O   0  0  0  0  0
    5.0024    7.5592   -0.2625 N   0  0  0  0  0
    5.5778    6.7530    0.7903 C   0  0  0  0  0
    7.0578    6.3650    0.5669 C   0  0  0  0  0
    8.0288    7.4822    0.6364 N   0  0  0  0  0
    7.8518    8.4425   -0.4652 C   0  0  0  0  0
    9.1298    9.1513   -0.9107 C   0  0  0  0  0
   10.0396    9.4205    0.2786 C   0  0  0  0  0
   10.3951    8.1142    1.0018 C   0  0  0  0  0
    9.4048    6.9804    0.7017 C   0  0  0  0  0
   11.2264   10.1426   -0.1693 N   0  0  0  0  0
   11.9084   10.9983    0.6727 C   0  0  0  0  0
   11.5931   11.1661    1.8416 O   0  0  0  0  0
   12.9067   11.6514   -0.0201 N   0  0  0  0  0
   13.7853   12.6315    0.4784 C   0  0  0  0  0
   13.9403   12.9127    1.8385 C   0  0  0  0  0
   14.8137   13.9211    2.2566 C   0  0  0  0  0
   15.5328   14.6425    1.3134 C   0  0  0  0  0
   15.4051   14.3681   -0.0412 C   0  0  0  0  0
   14.5355   13.3577   -0.4584 C   0  0  0  0  0
   16.3616   15.6149    1.7145 F   0  0  0  0  0
    6.5677   11.1116   -4.2099 H   0  0  0  0  0
    5.9815   12.7614   -4.4687 H   0  0  0  0  0
    5.3810   11.4361   -5.4803 H   0  0  0  0  0
    4.9441   11.7532   -2.4658 H   0  0  0  0  0
    3.0474   12.3525   -4.7709 H   0  0  0  0  0
    3.6110   13.4154   -3.4921 H   0  0  0  0  0
    2.4987   12.0918   -3.1052 H   0  0  0  0  0
    2.8124   10.5025   -5.8731 H   0  0  0  0  0
    1.6035    8.6418   -6.9572 H   0  0  0  0  0
    1.6402    6.3715   -5.9859 H   0  0  0  0  0
    2.8849    5.9213   -3.8880 H   0  0  0  0  0
    5.0779    8.5711   -0.2198 H   0  0  0  0  0
    4.9825    5.8363    0.8752 H   0  0  0  0  0
    5.4675    7.3119    1.7256 H   0  0  0  0  0
    7.1673    5.8243   -0.3819 H   0  0  0  0  0
    7.3017    5.6522    1.3658 H   0  0  0  0  0
    7.1436    9.2084   -0.1298 H   0  0  0  0  0
    7.4329    7.9627   -1.3573 H   0  0  0  0  0
    9.6567    8.5372   -1.6530 H   0  0  0  0  0
    8.8693   10.0894   -1.4164 H   0  0  0  0  0
    9.5036   10.0708    0.9832 H   0  0  0  0  0
   11.4028    7.7752    0.7298 H   0  0  0  0  0
   10.4209    8.3074    2.0821 H   0  0  0  0  0
    9.6776    6.4813   -0.2377 H   0  0  0  0  0
    9.5074    6.2311    1.4965 H   0  0  0  0  0
   11.7701    9.7158   -0.9042 H   0  0  0  0  0
   12.8602   11.5534   -1.0223 H   0  0  0  0  0
   13.3950   12.3622    2.5995 H   0  0  0  0  0
   14.9298   14.1459    3.3121 H   0  0  0  0  0
   15.9762   14.9436   -0.7624 H   0  0  0  0  0
   14.4410   13.1594   -1.5225 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 49  1  0  0  0
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 18 23  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301680

>  <PubChem CID>
10552169

>  <Formula>
C25H31FN6O2

>  <Molecular Weight>
466.561000

>  <IUPAC Name>
N-[2-[4-[(4-fluorophenyl)carbamoylamino]piperidin-1-yl]ethyl]-1-propan-2-ylindazole-3-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1C2=CC=CC=C2C(=N1)C(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)N1C2=CC=CC=C2C(=N1)C(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H31FN6O2/c1-17(2)32-22-6-4-3-5-21(22)23(30-32)24(33)27-13-16-31-14-11-20(12-15-31)29-25(34)28-19-9-7-18(26)8-10-19/h3-10,17,20H,11-16H2,1-2H3,(H,27,33)(H2,28,29,34)

>  <InChI Key>
DYNTUEJKWRKFJT-UHFFFAOYSA-N

