
 CHEMBL1939763

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.5385    1.7816    2.0893 C   0  0  0  0  0
    3.5742    1.4211    1.0644 C   0  0  0  0  0
    4.8920    1.8749    1.2119 C   0  0  0  0  0
    5.8645    1.5284    0.2755 C   0  0  0  0  0
    5.5217    0.7045   -0.8007 C   0  0  0  0  0
    4.2156    0.2407   -0.9608 C   0  0  0  0  0
    3.2458    0.5969   -0.0219 C   0  0  0  0  0
    6.7871    0.2580   -1.9653 S   0  0  0  0  0
    6.2070   -0.6416   -2.9408 O   0  0  0  0  0
    7.4296    1.4925   -2.3654 O   0  0  0  0  0
    7.8418   -0.6487   -0.9862 N   0  0  0  0  0
    9.2314   -0.3980   -1.2101 C   0  0  0  0  0
   10.0522   -1.4496   -1.2144 C   0  0  0  0  0
    9.6222   -2.7435   -1.1038 N   0  0  0  0  0
    8.3052   -3.0974   -0.9367 C   0  0  0  0  0
    7.9427   -4.2641   -1.0692 O   0  0  0  0  0
    7.3693   -1.9802   -0.4863 C   0  0  0  0  0
    7.3356   -1.9112    1.0399 C   0  0  0  0  0
    6.8346   -3.1888    1.6635 C   0  0  0  0  0
    7.6071   -4.0527    2.0661 O   0  0  0  0  0
    5.4691   -3.2796    1.7752 N   0  0  0  0  0
    4.8453   -4.4208    2.4164 C   0  0  0  0  0
    5.0922   -4.4650    3.9415 C   0  0  0  0  0
    3.9741   -3.6393    4.5930 C   0  0  0  0  0
    2.8569   -3.8477    3.6199 C   0  0  0  0  0
    1.5058   -3.6190    3.8159 C   0  0  0  0  0
    0.6343   -3.8619    2.7530 C   0  0  0  0  0
    1.1215   -4.3148    1.5163 C   0  0  0  0  0
    2.4886   -4.5287    1.3231 C   0  0  0  0  0
    3.3473   -4.2937    2.3850 C   0  0  0  0  0
    2.6810    2.8106    2.4361 H   0  0  0  0  0
    2.6090    1.1036    2.9453 H   0  0  0  0  0
    1.5290    1.7166    1.6704 H   0  0  0  0  0
    5.1635    2.5089    2.0538 H   0  0  0  0  0
    6.8816    1.8969    0.3890 H   0  0  0  0  0
    3.9423   -0.3847   -1.8079 H   0  0  0  0  0
    2.2262    0.2366   -0.1478 H   0  0  0  0  0
    9.5622    0.6190   -1.4053 H   0  0  0  0  0
   11.1161   -1.3204   -1.3954 H   0  0  0  0  0
   10.2619   -3.5090   -1.2847 H   0  0  0  0  0
    6.3752   -2.2138   -0.8828 H   0  0  0  0  0
    6.6970   -1.0867    1.3771 H   0  0  0  0  0
    8.3311   -1.7083    1.4556 H   0  0  0  0  0
    4.8726   -2.5083    1.5008 H   0  0  0  0  0
    5.1964   -5.3437    1.9419 H   0  0  0  0  0
    6.0831   -4.1151    4.2466 H   0  0  0  0  0
    5.0001   -5.5063    4.2827 H   0  0  0  0  0
    4.2401   -2.5784    4.6410 H   0  0  0  0  0
    3.7347   -4.0124    5.5927 H   0  0  0  0  0
    1.1290   -3.2669    4.7710 H   0  0  0  0  0
   -0.4333   -3.7009    2.8840 H   0  0  0  0  0
    0.4253   -4.5019    0.7019 H   0  0  0  0  0
    2.8641   -4.8771    0.3657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  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 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939763

>  <PubChem CID>
57395450

>  <Formula>
C22H23N3O4S

>  <Molecular Weight>
425.503000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)C2CC(=O)NC3CCC4=CC=CC=C34

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]3CCC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C22H23N3O4S/c1-15-6-9-17(10-7-15)30(28,29)25-13-12-23-22(27)20(25)14-21(26)24-19-11-8-16-4-2-3-5-18(16)19/h2-7,9-10,12-13,19-20H,8,11,14H2,1H3,(H,23,27)(H,24,26)/t19-,20-/m1/s1

>  <InChI Key>
AKDPJIDFZBYISG-WOJBJXKFSA-N

