
 CHEMBL225607

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.9587    3.2417   -1.7413 C   0  0  0  0  0
    1.9930    1.7607   -1.3595 C   0  0  0  0  0
    2.1455    0.8732   -2.5884 C   0  0  0  0  0
    3.3458    0.8164   -3.3160 C   0  0  0  0  0
    3.4944   -0.0659   -4.3922 C   0  0  0  0  0
    2.4452   -0.9105   -4.7784 C   0  0  0  0  0
    1.2346   -0.8253   -4.0753 C   0  0  0  0  0
    1.0858    0.0513   -2.9954 C   0  0  0  0  0
    2.6035   -1.8782   -5.8750 C   0  0  0  0  0
    3.4675   -2.9871   -5.7949 C   0  0  0  0  0
    3.5815   -3.8885   -6.8530 C   0  0  0  0  0
    2.8297   -3.7209   -8.0098 C   0  0  0  0  0
    1.9618   -2.6370   -8.1122 C   0  0  0  0  0
    1.8533   -1.7238   -7.0568 C   0  0  0  0  0
    4.3941   -4.9517   -6.7645 F   0  0  0  0  0
    4.2620   -3.2728   -4.5978 C   0  0  0  0  0
    5.4685   -3.1195   -4.5233 O   0  0  0  0  0
    3.4297   -3.7748   -3.6536 O   0  0  0  0  0
    4.1009   -4.2281   -2.4789 C   0  0  0  0  0
    3.1194    1.4739   -0.4611 N   0  0  0  0  0
    2.9383    1.6696    0.9023 C   0  0  0  0  0
    3.7757    2.5976    1.4124 N   0  0  0  0  0
    3.6468    2.9380    2.7118 C   0  0  0  0  0
    2.6873    2.4087    3.5448 C   0  0  0  0  0
    1.8413    1.4440    3.0140 C   0  0  0  0  0
    1.9890    1.0034    1.6898 C   0  0  0  0  0
    1.1451   -0.0338    1.2343 N   0  0  0  0  0
    1.4017   -1.1112    0.4344 C   0  0  0  0  0
    0.4349   -1.7995    0.0905 O   0  0  0  0  0
    2.8076   -1.5564    0.1071 C   0  0  0  0  0
    3.2674   -2.4884    1.1380 C   0  0  0  0  0
    3.6618   -3.2058    1.9613 N   0  0  0  0  0
    0.6427    0.7572    4.0587 Cl  0  0  0  0  0
    1.8047    3.8671   -0.8550 H   0  0  0  0  0
    1.1408    3.4450   -2.4417 H   0  0  0  0  0
    2.8918    3.5671   -2.2148 H   0  0  0  0  0
    1.0369    1.5217   -0.8802 H   0  0  0  0  0
    4.1922    1.4387   -3.0329 H   0  0  0  0  0
    4.4489   -0.0983   -4.9164 H   0  0  0  0  0
    0.3998   -1.4699   -4.3460 H   0  0  0  0  0
    0.1381    0.0603   -2.4594 H   0  0  0  0  0
    2.9189   -4.4420   -8.8167 H   0  0  0  0  0
    1.3647   -2.5019   -9.0111 H   0  0  0  0  0
    1.1712   -0.8803   -7.1603 H   0  0  0  0  0
    4.8693   -4.9653   -2.7317 H   0  0  0  0  0
    3.3611   -4.7085   -1.8327 H   0  0  0  0  0
    4.5402   -3.3831   -1.9406 H   0  0  0  0  0
    3.9161    2.0689   -0.6914 H   0  0  0  0  0
    4.3556    3.6801    3.0695 H   0  0  0  0  0
    2.6151    2.7256    4.5789 H   0  0  0  0  0
    0.2501   -0.1248    1.7078 H   0  0  0  0  0
    3.5260   -0.7498    0.0279 H   0  0  0  0  0
    2.7788   -2.0435   -0.8727 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 20  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL225607

>  <PubChem CID>
11442712

>  <Formula>
C24H20ClFN4O3

>  <Molecular Weight>
466.897000

>  <IUPAC Name>
methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]pyridin-2-yl]amino]ethyl]phenyl]-6-fluorobenzoate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)NC3=NC=CC(=C3NC(=O)CC#N)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C(=O)OC)NC3=NC=CC(=C3NC(=O)CC#N)Cl

>  <InChI Std. ID>
InChI=1S/C24H20ClFN4O3/c1-14(29-23-22(18(25)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24(32)33-2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,31)/t14-/m1/s1

>  <InChI Key>
MUTKNBYEVNZQBV-CQSZACIVSA-N

