
 CHEMBL173497

 60 64  0  0  0  0  0  0  0  0999 V2000
    2.5359   -1.0655    1.6560 C   0  0  0  0  0
    1.3963   -1.9969    1.4570 C   0  0  0  0  0
    0.2591   -1.6624    0.8808 N   0  0  0  0  0
   -0.5400   -2.7763    0.9417 C   0  0  0  0  0
    0.1272   -3.8288    1.5618 C   0  0  0  0  0
    1.3794   -3.3232    1.8454 N   0  0  0  0  0
    2.4453   -4.0438    2.5271 C   0  0  0  0  0
    3.4292   -4.6649    1.5722 C   0  0  0  0  0
    3.2346   -5.9608    1.0896 C   0  0  0  0  0
    4.1618   -6.5802    0.2514 C   0  0  0  0  0
    5.3381   -5.9165   -0.1237 C   0  0  0  0  0
    5.5205   -4.5992    0.3315 C   0  0  0  0  0
    4.5837   -3.9829    1.1695 C   0  0  0  0  0
    6.4167   -6.6480   -0.8982 C   0  0  0  0  0
    6.1558   -6.4863   -2.3691 C   0  0  0  0  0
    6.2599   -5.3080   -3.0894 C   0  0  0  0  0
    6.1217   -5.5610   -4.4433 N   0  0  0  0  0
    6.0739   -6.9440   -4.6100 C   0  0  0  0  0
    6.0702   -7.7105   -5.7928 C   0  0  0  0  0
    5.8924   -9.0889   -5.7080 C   0  0  0  0  0
    5.6762   -9.6910   -4.4764 C   0  0  0  0  0
    5.6856   -8.9279   -3.3018 C   0  0  0  0  0
    5.9338   -7.5323   -3.3395 C   0  0  0  0  0
    5.3472   -9.5694   -2.0701 C   0  0  0  0  0
    4.9898  -10.1493   -1.0809 C   0  0  0  0  0
    6.1189   -4.6093   -5.4909 C   0  0  0  0  0
    6.7147   -4.8662   -6.5301 O   0  0  0  0  0
    5.4145   -3.4337   -5.2263 N   0  0  0  0  0
    5.4993   -2.3829   -6.2263 C   0  0  0  0  0
    4.2692   -3.3384   -4.3229 C   0  0  0  0  0
    7.7015   -6.1205   -0.5559 O   0  0  0  0  0
    2.1630   -6.6642    1.4808 F   0  0  0  0  0
   -0.4878   -5.0635    1.7736 C   0  0  0  0  0
   -1.7928   -5.1570    1.3067 C   0  0  0  0  0
   -2.4735   -4.1646    0.6894 N   0  0  0  0  0
   -1.8534   -2.9692    0.5031 C   0  0  0  0  0
    2.9781   -1.1679    2.6505 H   0  0  0  0  0
    2.1960   -0.0293    1.5559 H   0  0  0  0  0
    3.3060   -1.2356    0.8992 H   0  0  0  0  0
    1.9906   -4.8068    3.1698 H   0  0  0  0  0
    2.9489   -3.3498    3.2089 H   0  0  0  0  0
    3.9710   -7.6007   -0.0653 H   0  0  0  0  0
    6.4292   -4.0580    0.0691 H   0  0  0  0  0
    4.7941   -2.9795    1.5308 H   0  0  0  0  0
    6.4377   -7.6944   -0.5892 H   0  0  0  0  0
    6.4699   -4.3011   -2.7515 H   0  0  0  0  0
    6.1981   -7.2435   -6.7672 H   0  0  0  0  0
    5.8910   -9.6877   -6.6149 H   0  0  0  0  0
    5.4873  -10.7612   -4.4341 H   0  0  0  0  0
    4.6327  -10.6707   -0.2225 H   0  0  0  0  0
    6.4148   -2.4645   -6.8190 H   0  0  0  0  0
    5.4840   -1.4109   -5.7261 H   0  0  0  0  0
    4.6388   -2.4659   -6.8985 H   0  0  0  0  0
    4.0430   -4.2754   -3.8129 H   0  0  0  0  0
    3.3819   -3.0733   -4.9075 H   0  0  0  0  0
    4.4682   -2.5497   -3.5928 H   0  0  0  0  0
    8.3221   -6.5124   -1.1935 H   0  0  0  0  0
    0.0007   -5.8973    2.2593 H   0  0  0  0  0
   -2.3507   -6.0831    1.4248 H   0  0  0  0  0
   -2.4217   -2.1889    0.0138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5 33  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 31  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  3  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 36 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173497

>  <PubChem CID>
154122

>  <Formula>
C28H24FN5O2

>  <Molecular Weight>
481.531000

>  <IUPAC Name>
4-ethynyl-3-[[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]-hydroxymethyl]-N,N-dimethylindole-1-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)O)F)C=CN=C2

>  <Isomeric SMILES>
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)O)F)C=CN=C2

>  <InChI Std. ID>
InChI=1S/C28H24FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16,27,35H,15H2,2-4H3

>  <InChI Key>
BVMRYQJBOWKAAH-UHFFFAOYSA-N

