
 CHEMBL1939764

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.5187    1.1371   -3.6031 C   0  0  0  0  0
    2.9085    0.5856   -3.4752 C   0  0  0  0  0
    3.8062    1.1473   -2.5572 C   0  0  0  0  0
    5.0907    0.6228   -2.4171 C   0  0  0  0  0
    5.4690   -0.4814   -3.1848 C   0  0  0  0  0
    4.5865   -1.0573   -4.0990 C   0  0  0  0  0
    3.3038   -0.5247   -4.2357 C   0  0  0  0  0
    7.1178   -1.1150   -3.0107 S   0  0  0  0  0
    7.2638   -2.2746   -3.8673 O   0  0  0  0  0
    8.0050    0.0222   -3.1305 O   0  0  0  0  0
    7.1250   -1.6622   -1.3816 N   0  0  0  0  0
    8.4426   -1.5809   -0.8183 C   0  0  0  0  0
    8.9928   -2.7041   -0.3540 C   0  0  0  0  0
    8.3732   -3.9180   -0.3964 N   0  0  0  0  0
    7.0984   -4.1185   -0.8593 C   0  0  0  0  0
    6.6771   -5.2690   -0.9699 O   0  0  0  0  0
    6.2524   -2.8639   -1.0894 C   0  0  0  0  0
    5.4300   -2.5342    0.1694 C   0  0  0  0  0
    4.2887   -3.5064    0.3717 C   0  0  0  0  0
    3.9629   -4.3361   -0.4728 O   0  0  0  0  0
    3.5608   -3.4372    1.5210 N   0  0  0  0  0
    3.5480   -2.4140    2.5607 C   0  0  0  0  0
    4.5259   -2.7507    3.6955 C   0  0  0  0  0
    3.9995   -3.8945    4.5579 C   0  0  0  0  0
    2.6785   -3.5144    5.2216 C   0  0  0  0  0
    1.7118   -2.8198    4.2945 C   0  0  0  0  0
    2.1232   -2.2647    3.0700 C   0  0  0  0  0
    1.1724   -1.6147    2.2621 C   0  0  0  0  0
   -0.1555   -1.4774    2.6714 C   0  0  0  0  0
   -0.5556   -2.0231    3.8880 C   0  0  0  0  0
    0.3734   -2.6856    4.6947 C   0  0  0  0  0
   -0.9744   -0.8323    1.7858 O   0  0  0  0  0
   -2.1182   -0.1980    2.3480 C   0  0  0  0  0
    1.5196    2.2241   -3.4698 H   0  0  0  0  0
    0.8675    0.6861   -2.8483 H   0  0  0  0  0
    1.1043    0.9322   -4.5957 H   0  0  0  0  0
    3.5105    2.0038   -1.9549 H   0  0  0  0  0
    5.7897    1.0785   -1.7203 H   0  0  0  0  0
    4.8839   -1.9087   -4.7075 H   0  0  0  0  0
    2.6140   -0.9781   -4.9453 H   0  0  0  0  0
    8.9787   -0.6381   -0.8809 H   0  0  0  0  0
   10.0143   -2.7087    0.0144 H   0  0  0  0  0
    8.8910   -4.7638   -0.1845 H   0  0  0  0  0
    5.5913   -3.0613   -1.9395 H   0  0  0  0  0
    4.9888   -1.5352    0.0654 H   0  0  0  0  0
    6.0685   -2.5337    1.0595 H   0  0  0  0  0
    2.8304   -4.1399    1.5632 H   0  0  0  0  0
    3.8656   -1.4634    2.1151 H   0  0  0  0  0
    5.5099   -3.0162    3.2959 H   0  0  0  0  0
    4.6665   -1.8656    4.3304 H   0  0  0  0  0
    4.7329   -4.1517    5.3306 H   0  0  0  0  0
    3.8621   -4.7911    3.9415 H   0  0  0  0  0
    2.8782   -2.8420    6.0653 H   0  0  0  0  0
    2.2160   -4.4226    5.6271 H   0  0  0  0  0
    1.4656   -1.2096    1.2948 H   0  0  0  0  0
   -1.5849   -1.9703    4.2278 H   0  0  0  0  0
    0.0416   -3.1087    5.6417 H   0  0  0  0  0
   -2.6156    0.3592    1.5482 H   0  0  0  0  0
   -1.8260    0.5171    3.1243 H   0  0  0  0  0
   -2.8363   -0.9281    2.7337 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  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 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939764

>  <PubChem CID>
57398979

>  <Formula>
C24H27N3O5S

>  <Molecular Weight>
469.556000

>  <IUPAC Name>
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)C2CC(=O)NC3CCCC4=C3C=C(C=C4)OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC3CCCC4=C3C=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C24H27N3O5S/c1-16-6-10-19(11-7-16)33(30,31)27-13-12-25-24(29)22(27)15-23(28)26-21-5-3-4-17-8-9-18(32-2)14-20(17)21/h6-14,21-22H,3-5,15H2,1-2H3,(H,25,29)(H,26,28)/t21?,22-/m1/s1

>  <InChI Key>
CLGAUZZJHBJRJP-FOIFJWKZSA-N

