
 CHEMBL1939770

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.2153    1.4052   -3.2804 C   0  0  0  0  0
    4.5379    0.7545   -2.9981 C   0  0  0  0  0
    5.7063    1.5281   -2.9848 C   0  0  0  0  0
    6.9360    0.9404   -2.6934 C   0  0  0  0  0
    6.9938   -0.4243   -2.3947 C   0  0  0  0  0
    5.8409   -1.2093   -2.4033 C   0  0  0  0  0
    4.6134   -0.6141   -2.7006 C   0  0  0  0  0
    8.5714   -1.1438   -2.0156 S   0  0  0  0  0
    8.3767   -2.5327   -1.6576 O   0  0  0  0  0
    9.4649   -0.7631   -3.0924 O   0  0  0  0  0
    9.0071   -0.2979   -0.5940 N   0  0  0  0  0
   10.4079   -0.0181   -0.5098 C   0  0  0  0  0
   11.0315   -0.3195    0.6313 C   0  0  0  0  0
   10.4173   -0.9373    1.6852 N   0  0  0  0  0
    9.0876   -1.2812    1.6957 C   0  0  0  0  0
    8.6405   -1.9912    2.5935 O   0  0  0  0  0
    8.2128   -0.6085    0.6409 C   0  0  0  0  0
    7.6709    0.7131    1.1923 C   0  0  0  0  0
    6.7133    0.4609    2.3323 C   0  0  0  0  0
    5.5508    0.1213    2.1368 O   0  0  0  0  0
    7.2628    0.6155    3.5821 N   0  0  0  0  0
    6.5204    0.3088    4.7991 C   0  0  0  0  0
    5.7829    1.5299    5.3397 C   0  0  0  0  0
    6.6809    2.4588    6.1199 C   0  0  0  0  0
    6.4809    3.6705    6.1813 O   0  0  0  0  0
    7.6685    1.8825    6.8708 N   0  0  0  0  0
    8.0140    0.5321    6.8121 C   0  0  0  0  0
    8.9459    0.0193    7.7155 C   0  0  0  0  0
    9.3158   -1.3243    7.6418 C   0  0  0  0  0
    8.7647   -2.1465    6.6605 C   0  0  0  0  0
    7.8412   -1.6274    5.7530 C   0  0  0  0  0
    7.4538   -0.2824    5.8256 C   0  0  0  0  0
    3.3036    2.1051   -4.1181 H   0  0  0  0  0
    2.8705    1.9485   -2.3951 H   0  0  0  0  0
    2.4568    0.6639   -3.5519 H   0  0  0  0  0
    5.6612    2.5929   -3.2043 H   0  0  0  0  0
    7.8396    1.5455   -2.6975 H   0  0  0  0  0
    5.8841   -2.2733   -2.1823 H   0  0  0  0  0
    3.7131   -1.2256   -2.6992 H   0  0  0  0  0
   10.9206    0.3693   -1.3860 H   0  0  0  0  0
   12.1012   -0.1586    0.7355 H   0  0  0  0  0
   10.9738   -1.3070    2.4480 H   0  0  0  0  0
    7.3893   -1.2948    0.4141 H   0  0  0  0  0
    7.1199    1.2620    0.4188 H   0  0  0  0  0
    8.4775    1.3776    1.5242 H   0  0  0  0  0
    8.2408    0.8549    3.6823 H   0  0  0  0  0
    5.7599   -0.4425    4.5491 H   0  0  0  0  0
    5.3125    2.0939    4.5265 H   0  0  0  0  0
    4.9916    1.2126    6.0309 H   0  0  0  0  0
    8.1632    2.5064    7.4962 H   0  0  0  0  0
    9.3863    0.6491    8.4833 H   0  0  0  0  0
   10.0372   -1.7310    8.3462 H   0  0  0  0  0
    9.0603   -3.1908    6.5913 H   0  0  0  0  0
    7.4403   -2.2718    4.9712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939770

>  <PubChem CID>
57400937

>  <Formula>
C22H22N4O5S

>  <Molecular Weight>
454.501000

>  <IUPAC Name>
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)C2CC(=O)NC3CC(=O)NC4=CC=CC=C34

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]3CC(=O)NC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C22H22N4O5S/c1-14-6-8-15(9-7-14)32(30,31)26-11-10-23-22(29)19(26)13-21(28)25-18-12-20(27)24-17-5-3-2-4-16(17)18/h2-11,18-19H,12-13H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t18-,19-/m1/s1

>  <InChI Key>
AZKIYTNOVXKABQ-RTBURBONSA-N

