
 CHEMBL189123

 64 68  0  0  0  0  0  0  0  0999 V2000
   18.3871   10.6032    2.7204 C   0  0  0  0  0
   19.3992    9.7639    1.9403 C   0  0  0  0  0
   18.6246    8.6437    1.3392 N   0  0  0  0  0
   17.3735    9.0263    1.4346 C   0  0  0  0  0
   17.1552   10.2358    2.0572 N   0  0  0  0  0
   16.2629    8.1702    0.9561 C   0  0  0  0  0
   16.4692    6.7962    0.8272 C   0  0  0  0  0
   15.4190    5.9602    0.4395 C   0  0  0  0  0
   14.1535    6.4869    0.1452 C   0  0  0  0  0
   13.9634    7.8743    0.2659 C   0  0  0  0  0
   15.0093    8.7127    0.6678 C   0  0  0  0  0
   12.9673    5.6112   -0.2015 C   0  0  0  0  0
   13.2839    4.3212   -0.9686 C   0  0  0  0  0
   12.1180    3.4669   -1.1041 N   0  0  0  0  0
   11.1602    3.6770   -2.0697 C   0  0  0  0  0
   11.2342    4.5601   -2.9157 O   0  0  0  0  0
   10.0220    2.6815   -1.9895 C   0  0  0  0  0
    8.9873    2.9572   -3.0679 C   0  0  0  0  0
    8.0902    4.1679   -2.7666 C   0  0  0  0  0
    8.2557    4.9382   -1.8253 O   0  0  0  0  0
    7.0592    4.3608   -3.6669 N   0  0  0  0  0
    6.7043    3.3924   -4.6230 C   0  0  0  0  0
    5.7828    3.6973   -5.6200 C   0  0  0  0  0
    5.4576    2.7261   -6.5707 C   0  0  0  0  0
    6.0338    1.4533   -6.5116 C   0  0  0  0  0
    6.9277    1.1336   -5.4898 C   0  0  0  0  0
    7.2647    2.1024   -4.5493 C   0  0  0  0  0
    8.1130    1.7725   -3.4222 N   0  0  0  0  0
    7.3288    0.8939   -2.1663 S   0  0  0  0  0
    6.5093   -0.1469   -2.7536 O   0  0  0  0  0
    8.3225    0.5442   -1.1696 O   0  0  0  0  0
    6.2081    2.0456   -1.3916 C   0  0  0  0  0
    6.5800    2.6754   -0.1983 C   0  0  0  0  0
    5.7284    3.6182    0.3836 C   0  0  0  0  0
    4.4952    3.9081   -0.2126 C   0  0  0  0  0
    4.1032    3.2271   -1.3713 C   0  0  0  0  0
    4.9501    2.2811   -1.9539 C   0  0  0  0  0
    3.4125    5.0922    0.4269 Cl  0  0  0  0  0
    6.2631    4.3950    1.8311 Cl  0  0  0  0  0
   18.3544   10.2922    3.7704 H   0  0  0  0  0
   18.5927   11.6748    2.6635 H   0  0  0  0  0
   20.1888    9.3799    2.5932 H   0  0  0  0  0
   19.8618   10.3469    1.1360 H   0  0  0  0  0
   16.3090   10.3087    2.6102 H   0  0  0  0  0
   17.4434    6.3676    1.0520 H   0  0  0  0  0
   15.6182    4.8940    0.3907 H   0  0  0  0  0
   12.9901    8.3133    0.0515 H   0  0  0  0  0
   14.8376    9.7829    0.7395 H   0  0  0  0  0
   12.2521    6.1958   -0.7955 H   0  0  0  0  0
   12.4564    5.3603    0.7372 H   0  0  0  0  0
   14.0282    3.7132   -0.4472 H   0  0  0  0  0
   13.6755    4.5567   -1.9648 H   0  0  0  0  0
   11.9698    2.7455   -0.4087 H   0  0  0  0  0
    9.5927    2.7458   -0.9849 H   0  0  0  0  0
   10.4586    1.6853   -2.1295 H   0  0  0  0  0
    9.5312    3.2060   -3.9924 H   0  0  0  0  0
    6.5396    5.2258   -3.5875 H   0  0  0  0  0
    5.3281    4.6816   -5.6838 H   0  0  0  0  0
    4.7541    2.9607   -7.3671 H   0  0  0  0  0
    5.7785    0.7045   -7.2584 H   0  0  0  0  0
    7.3549    0.1356   -5.4320 H   0  0  0  0  0
    7.5369    2.4566    0.2702 H   0  0  0  0  0
    3.1377    3.4348   -1.8279 H   0  0  0  0  0
    4.6327    1.7541   -2.8520 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 18 56  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL189123

>  <PubChem CID>
9916412

>  <Formula>
C27H25Cl2N5O4S

>  <Molecular Weight>
586.488000

>  <IUPAC Name>
2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN=C(N1)C2=CC=C(C=C2)CCNC(=O)CC3C(=O)NC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CN=C(N1)C2=CC=C(C=C2)CCNC(=O)C[C@@H]3C(=O)NC4=CC=CC=C4N3S(=O)(=O)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1

>  <InChI Key>
HYJYRDCPGUEYND-XMMPIXPASA-N

