
 CHEMBL1939949

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.7657   11.0802    1.0147 C   0  0  0  0  0
    4.3580   10.4613   -0.2923 C   0  0  0  0  0
    5.1351    9.4283   -0.8354 C   0  0  0  0  0
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    3.2209    8.6707   -4.0865 C   0  0  0  0  0
    5.9100    7.5043   -2.6072 S   0  0  0  0  0
    5.8852    7.4878   -4.0560 O   0  0  0  0  0
    7.1756    7.7353   -1.9400 O   0  0  0  0  0
    5.2375    6.0345   -2.0161 N   0  0  0  0  0
    4.3182    5.4154   -2.9290 C   0  0  0  0  0
    3.5789    4.3981   -2.4839 C   0  0  0  0  0
    3.6397    3.9185   -1.2106 N   0  0  0  0  0
    4.4077    4.4685   -0.2177 C   0  0  0  0  0
    4.4683    3.9064    0.8745 O   0  0  0  0  0
    5.0637    5.8233   -0.5292 C   0  0  0  0  0
    6.3745    5.8875    0.2806 C   0  0  0  0  0
    6.2564    6.8793    1.4305 C   0  0  0  0  0
    5.1868    7.4407    1.6727 O   0  0  0  0  0
    7.3995    7.1583    2.1664 N   0  0  0  0  0
    8.6439    6.3998    2.1033 C   0  0  0  0  0
    9.8368    7.3436    2.0410 C   0  0  0  0  0
    9.8278    8.3351    3.2034 C   0  0  0  0  0
    8.4997    9.1237    3.2816 C   0  0  0  0  0
    7.3153    8.1171    3.2764 C   0  0  0  0  0
    8.4795   10.0042    4.4722 N   0  0  0  0  0
    9.5738   10.9813    4.5060 C   0  0  0  0  0
    9.1389   11.9703    5.5761 C   0  0  0  0  0
    7.6213   11.8718    5.6154 C   0  0  0  0  0
    7.2632   10.8199    4.5761 C   0  0  0  0  0
    5.6557   10.5941    1.4287 H   0  0  0  0  0
    3.9654   10.9751    1.7539 H   0  0  0  0  0
    5.0038   12.1394    0.8771 H   0  0  0  0  0
    6.0328    9.1208   -0.2999 H   0  0  0  0  0
    2.0112   10.6322   -2.7471 H   0  0  0  0  0
    2.3797    9.2418   -4.4977 H   0  0  0  0  0
    2.8766    7.6411   -3.9725 H   0  0  0  0  0
    4.0136    8.7341   -4.8349 H   0  0  0  0  0
    4.2759    5.7407   -3.9642 H   0  0  0  0  0
    2.9005    3.8743   -3.1520 H   0  0  0  0  0
    3.1442    3.0703   -0.9593 H   0  0  0  0  0
    4.3169    6.5583   -0.2097 H   0  0  0  0  0
    7.2280    6.1595   -0.3380 H   0  0  0  0  0
    6.6267    4.9159    0.7219 H   0  0  0  0  0
    8.6693    5.7223    1.2485 H   0  0  0  0  0
    8.6919    5.7780    3.0058 H   0  0  0  0  0
   10.7667    6.7647    2.0567 H   0  0  0  0  0
    9.8140    7.8971    1.0945 H   0  0  0  0  0
    9.9951    7.7922    4.1427 H   0  0  0  0  0
   10.6756    9.0162    3.0689 H   0  0  0  0  0
    8.4213    9.7367    2.3719 H   0  0  0  0  0
    7.3002    7.5342    4.2058 H   0  0  0  0  0
    6.3685    8.6637    3.2238 H   0  0  0  0  0
    9.6812   11.4978    3.5437 H   0  0  0  0  0
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    9.5535   11.6935    6.5527 H   0  0  0  0  0
    9.4756   12.9862    5.3457 H   0  0  0  0  0
    7.2956   11.5598    6.6147 H   0  0  0  0  0
    7.1467   12.8331    5.3935 H   0  0  0  0  0
    6.3937   10.2401    4.9003 H   0  0  0  0  0
    7.0254   11.3089    3.6229 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 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 13  1  0  0  0
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 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1939949

>  <PubChem CID>
57394687

>  <Formula>
C23H31ClN4O4S

>  <Molecular Weight>
495.035000

>  <IUPAC Name>
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2C=CNC(=O)C2CC(=O)N3CCCC(C3)N4CCCC4

>  <Isomeric SMILES>
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N3CCC[C@@H](C3)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C23H31ClN4O4S/c1-16-13-21(17(2)12-19(16)24)33(31,32)28-11-7-25-23(30)20(28)14-22(29)27-10-5-6-18(15-27)26-8-3-4-9-26/h7,11-13,18,20H,3-6,8-10,14-15H2,1-2H3,(H,25,30)/t18-,20+/m0/s1

>  <InChI Key>
BSSSCWIWQDSZJL-AZUAARDMSA-N

