
 CHEMBL221998

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.8846    3.2526   -2.0145 C   0  0  0  0  0
    1.9616    1.8227   -1.4749 C   0  0  0  0  0
    2.1786    0.8220   -2.6037 C   0  0  0  0  0
    3.4115    0.7075   -3.2676 C   0  0  0  0  0
    3.6093   -0.2600   -4.2599 C   0  0  0  0  0
    2.5778   -1.1346   -4.6260 C   0  0  0  0  0
    1.3378   -0.9983   -3.9840 C   0  0  0  0  0
    1.1397   -0.0368   -2.9871 C   0  0  0  0  0
    2.7777   -2.1742   -5.6497 C   0  0  0  0  0
    3.6330   -3.2817   -5.4638 C   0  0  0  0  0
    3.7744   -4.2616   -6.4569 C   0  0  0  0  0
    3.0502   -4.1564   -7.6449 C   0  0  0  0  0
    2.1938   -3.0765   -7.8457 C   0  0  0  0  0
    2.0646   -2.0942   -6.8605 C   0  0  0  0  0
    4.7902   -5.6471   -6.2607 Cl  0  0  0  0  0
    4.3344   -3.4720   -4.1870 C   0  0  0  0  0
    5.5140   -3.2315   -4.0041 O   0  0  0  0  0
    3.4405   -4.0226   -3.3343 O   0  0  0  0  0
    3.9523   -4.4902   -2.0850 C   0  0  0  0  0
    3.0710    1.6742   -0.5217 N   0  0  0  0  0
    2.8522    2.0653    0.7940 C   0  0  0  0  0
    3.6512    3.0852    1.1773 N   0  0  0  0  0
    3.4880    3.6037    2.4115 C   0  0  0  0  0
    2.5297    3.1686    3.2991 C   0  0  0  0  0
    1.7229    2.1102    2.9002 C   0  0  0  0  0
    1.9086    1.4890    1.6563 C   0  0  0  0  0
    1.1130    0.3615    1.3487 N   0  0  0  0  0
    1.4084   -0.7921    0.6796 C   0  0  0  0  0
    0.4654   -1.5496    0.4208 O   0  0  0  0  0
    2.8319   -1.2165    0.3969 C   0  0  0  0  0
    3.2271   -2.2410    1.3676 C   0  0  0  0  0
    3.5775   -3.0270    2.1458 N   0  0  0  0  0
    0.5295    1.5403    4.0186 Cl  0  0  0  0  0
    1.6802    3.9635   -1.2064 H   0  0  0  0  0
    1.0822    3.3478   -2.7548 H   0  0  0  0  0
    2.8197    3.5613   -2.4953 H   0  0  0  0  0
    1.0029    1.5951   -0.9949 H   0  0  0  0  0
    4.2440    1.3555   -3.0017 H   0  0  0  0  0
    4.5867   -0.3313   -4.7361 H   0  0  0  0  0
    0.5149   -1.6635   -4.2412 H   0  0  0  0  0
    0.1678    0.0149   -2.4992 H   0  0  0  0  0
    3.1385   -4.9218   -8.4129 H   0  0  0  0  0
    1.6200   -3.0019   -8.7664 H   0  0  0  0  0
    1.3893   -1.2579   -7.0394 H   0  0  0  0  0
    3.3772   -4.0251   -1.2809 H   0  0  0  0  0
    5.0146   -4.2792   -1.9351 H   0  0  0  0  0
    3.7928   -5.5711   -2.0438 H   0  0  0  0  0
    3.8601    2.2513   -0.8160 H   0  0  0  0  0
    4.1683    4.4116    2.6695 H   0  0  0  0  0
    2.4303    3.6267    4.2760 H   0  0  0  0  0
    0.2168    0.3026    1.8257 H   0  0  0  0  0
    3.5542   -0.4105    0.4664 H   0  0  0  0  0
    2.8719   -1.6094   -0.6239 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>
CHEMBL221998

>  <PubChem CID>
11386138

>  <Formula>
C24H20Cl2N4O3

>  <Molecular Weight>
483.349000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C24H20Cl2N4O3/c1-14(29-23-22(19(26)11-13-28-23)30-20(31)10-12-27)15-6-8-16(9-7-15)17-4-3-5-18(25)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>
ALKZGOAMUXQFJR-CQSZACIVSA-N

