
 CHEMBL1599381

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.4072    1.1713    1.3346 C   0  0  0  0  0
    1.3153   -0.3207    1.4423 C   0  0  0  0  0
    2.0474   -1.0520    0.5767 N   0  0  0  0  0
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    3.9393   -5.8731   -0.1761 C   0  0  0  0  0
    3.3798   -6.8476   -0.9124 C   0  0  0  0  0
    4.2414   -7.8710   -1.5326 C   0  0  0  0  0
    3.7857   -8.6869   -2.3246 O   0  0  0  0  0
    5.6771   -7.8385   -1.1535 C   0  0  0  0  0
    6.1087   -6.7988   -0.4310 C   0  0  0  0  0
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    6.5362   -8.8513   -1.5847 O   0  0  0  0  0
    6.2353  -10.0525   -1.0060 C   0  0  0  0  0
    5.4235  -10.2618   -0.1162 O   0  0  0  0  0
    7.1198  -11.1149   -1.5637 C   0  0  0  0  0
    6.9474  -12.4344   -1.1111 C   0  0  0  0  0
    7.7927  -13.4554   -1.5588 C   0  0  0  0  0
    8.8120  -13.1487   -2.4612 C   0  0  0  0  0
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    9.9583  -14.3928   -3.0005 S   0  0  0  0  0
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    9.5244  -15.6788   -2.4970 O   0  0  0  0  0
    9.7188  -14.3799   -4.6759 N   0  0  0  0  0
   10.8355  -14.9170   -5.4891 C   0  0  0  0  0
   10.1683  -15.3367   -6.7888 C   0  0  0  0  0
    8.8516  -15.9051   -6.2984 C   0  0  0  0  0
    8.4412  -14.9309   -5.1998 C   0  0  0  0  0
    2.1007    1.4634    0.5397 H   0  0  0  0  0
    1.7699    1.5958    2.2761 H   0  0  0  0  0
    0.4246    1.5945    1.1040 H   0  0  0  0  0
   -0.1216   -2.8149    3.1396 H   0  0  0  0  0
   -0.0794   -0.3135    3.0947 H   0  0  0  0  0
    2.1358   -5.2622    0.7840 H   0  0  0  0  0
    3.6082   -4.5975    1.5032 H   0  0  0  0  0
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    7.6614  -14.4694   -1.1868 H   0  0  0  0  0
    9.7879  -11.6116   -3.6302 H   0  0  0  0  0
    8.2973   -9.8195   -2.8590 H   0  0  0  0  0
   11.2939  -15.7830   -4.9989 H   0  0  0  0  0
   11.5942  -14.1480   -5.6604 H   0  0  0  0  0
    9.9886  -14.4627   -7.4266 H   0  0  0  0  0
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    7.8551  -14.1029   -5.6126 H   0  0  0  0  0
    7.8369  -15.4333   -4.4401 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
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1599381

>  <PubChem CID>
12005825

>  <Formula>
C22H21N3O6S2

>  <Molecular Weight>
487.545000

>  <IUPAC Name>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

>  <Isomeric SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

>  <InChI Std. ID>
InChI=1S/C22H21N3O6S2/c1-15-8-9-23-22(24-15)32-14-17-12-19(26)20(13-30-17)31-21(27)16-4-6-18(7-5-16)33(28,29)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3

>  <InChI Key>
DIOKBNUIXMQYGK-UHFFFAOYSA-N

