
 CHEMBL540840

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.8245   -2.8415   -7.8954 C   0  0  0  0  0
    5.0630   -4.2521   -7.5154 C   0  0  0  0  0
    5.2217   -5.3724   -8.3024 C   0  0  0  0  0
    5.4333   -6.4250   -7.4430 N   0  0  0  0  0
    5.6852   -7.7717   -7.7049 C   0  0  0  0  0
    5.8551   -8.6222   -6.6790 C   0  0  0  0  0
    5.7500   -8.1167   -5.3172 C   0  0  0  0  0
    5.5043   -6.8116   -5.0603 C   0  0  0  0  0
    5.3531   -5.8987   -6.1554 C   0  0  0  0  0
    5.1387   -4.5963   -6.1864 N   0  0  0  0  0
    5.3625   -6.2102   -3.8367 O   0  0  0  0  0
    5.3772   -7.0004   -2.6593 C   0  0  0  0  0
    5.3440   -6.1995   -1.3612 C   0  0  0  0  0
    5.6288   -4.8215   -1.2691 C   0  0  0  0  0
    5.6146   -4.1642   -0.0327 C   0  0  0  0  0
    5.3405   -4.8553    1.1399 C   0  0  0  0  0
    5.0489   -6.2193    1.1004 C   0  0  0  0  0
    5.0698   -6.8909   -0.1464 C   0  0  0  0  0
    4.6946   -8.5947   -0.1907 Cl  0  0  0  0  0
    4.8001   -6.8830    2.3375 N   0  0  0  0  0
    5.7724   -7.8793    2.7712 C   0  0  0  0  0
    3.8486   -6.4560    3.2703 C   0  0  0  0  0
    3.8589   -6.8406    4.4446 O   0  0  0  0  0
    2.7596   -5.4898    2.7663 C   0  0  0  0  0
    1.7660   -5.2372    3.7918 N   0  0  0  0  0
    0.4545   -5.5883    3.6352 C   0  0  0  0  0
   -0.0310   -6.1012    2.6388 O   0  0  0  0  0
   -0.3374   -5.2717    4.8421 C   0  0  0  0  0
   -1.2770   -6.1309    5.2577 C   0  0  0  0  0
   -2.1083   -5.9575    6.4556 C   0  0  0  0  0
   -1.8908   -4.9946    7.4381 C   0  0  0  0  0
   -2.6234   -4.8636    8.5766 N   0  0  0  0  0
   -3.5991   -5.7687    8.7807 C   0  0  0  0  0
   -3.9187   -6.7463    7.8512 C   0  0  0  0  0
   -3.1675   -6.8363    6.6786 C   0  0  0  0  0
   -4.2418   -5.6280   10.0095 N   0  0  0  0  0
   -5.0057   -6.5739   10.6506 C   0  0  0  0  0
   -5.2585   -7.7044   10.2479 O   0  0  0  0  0
   -5.5510   -6.0802   11.9649 C   0  0  0  0  0
    6.0657   -3.8102   -2.6013 Cl  0  0  0  0  0
    5.1546   -5.4306  -10.1666 Br  0  0  0  0  0
    5.0492   -2.1722   -7.0582 H   0  0  0  0  0
    3.7774   -2.6948   -8.1763 H   0  0  0  0  0
    5.4587   -2.5457   -8.7364 H   0  0  0  0  0
    5.7400   -8.0836   -8.7401 H   0  0  0  0  0
    6.0594   -9.6763   -6.8370 H   0  0  0  0  0
    5.8758   -8.8495   -4.5279 H   0  0  0  0  0
    6.2837   -7.6176   -2.6352 H   0  0  0  0  0
    4.4872   -7.6392   -2.7053 H   0  0  0  0  0
    5.8426   -3.1004    0.0230 H   0  0  0  0  0
    5.3997   -4.3194    2.0845 H   0  0  0  0  0
    6.5989   -7.9805    2.0614 H   0  0  0  0  0
    5.2632   -8.8403    2.8930 H   0  0  0  0  0
    6.1876   -7.5839    3.7408 H   0  0  0  0  0
    2.2936   -5.8928    1.8631 H   0  0  0  0  0
    3.1991   -4.5134    2.5623 H   0  0  0  0  0
    2.1163   -5.0606    4.7262 H   0  0  0  0  0
   -0.1089   -4.3364    5.3368 H   0  0  0  0  0
   -1.4367   -7.0495    4.6931 H   0  0  0  0  0
   -1.0819   -4.2739    7.3650 H   0  0  0  0  0
   -4.7378   -7.4392    8.0049 H   0  0  0  0  0
   -3.4157   -7.6095    5.9554 H   0  0  0  0  0
   -3.9374   -4.8069   10.5133 H   0  0  0  0  0
   -6.4126   -5.4352   11.7768 H   0  0  0  0  0
   -4.7875   -5.5291   12.5213 H   0  0  0  0  0
   -5.8657   -6.9353   12.5704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 64  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540840

>  <PubChem CID>
10349737

>  <Formula>
C28H25BrCl2N6O4

>  <Molecular Weight>
660.350000

>  <IUPAC Name>
(E)-3-(6-acetamidopyridin-3-yl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(N2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)NC(=O)C)Cl)Br

>  <Isomeric SMILES>
CC1=C(N2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)NC(=O)C)Cl)Br

>  <InChI Std. ID>
InChI=1S/C28H25BrCl2N6O4/c1-16-27(29)37-12-4-5-22(28(37)34-16)41-15-19-20(30)8-9-21(26(19)31)36(3)25(40)14-33-24(39)11-7-18-6-10-23(32-13-18)35-17(2)38/h4-13H,14-15H2,1-3H3,(H,33,39)(H,32,35,38)/b11-7+

>  <InChI Key>
HNPBECOALKXYLQ-YRNVUSSQSA-N

