
 CHEMBL3963716

 53 56  0  0  0  0  0  0  0  0999 V2000
    6.0417   -1.4875   -0.7763 C   0  0  0  0  0
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    3.6470   -4.3314    1.4598 C   0  0  0  0  0
    2.3515   -4.2374    1.8043 N   0  0  0  0  0
    1.8305   -3.0011    1.9503 C   0  0  0  0  0
    2.5396   -1.8206    1.7672 C   0  0  0  0  0
    1.6340   -0.3500    1.8576 Cl  0  0  0  0  0
    4.1937   -5.6043    1.1552 N   0  0  0  0  0
    4.7151   -5.9014   -0.1516 C   0  0  0  0  0
    3.9407   -7.2221   -0.1652 C   0  0  0  0  0
    3.4107   -6.8134    1.2129 C   0  0  0  0  0
    2.8919   -7.4198   -1.2923 C   0  0  0  0  0
    1.6699   -7.4184   -1.0843 O   0  0  0  0  0
    3.3528   -7.6380   -2.6135 N   0  0  0  0  0
    4.6853   -8.1901   -2.8331 C   0  0  0  0  0
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    1.7515   -9.2722   -3.7215 C   0  0  0  0  0
    1.1162   -9.6990   -2.5211 O   0  0  0  0  0
    6.7406   -2.2292   -0.3742 H   0  0  0  0  0
    6.5300   -1.0154   -1.6343 H   0  0  0  0  0
    5.1486   -1.9853   -1.1583 H   0  0  0  0  0
    4.9295    2.1626    2.9425 H   0  0  0  0  0
    6.6018    2.6982    1.1653 H   0  0  0  0  0
    7.1159    0.9603   -0.5245 H   0  0  0  0  0
    5.5098   -3.3355    1.1492 H   0  0  0  0  0
    0.7742   -2.9864    2.2069 H   0  0  0  0  0
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    5.4113   -7.7586   -2.1430 H   0  0  0  0  0
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    4.6451   -9.2715   -2.6685 H   0  0  0  0  0
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    3.6590   -7.9212   -5.3889 H   0  0  0  0  0
    2.7480   -6.3927   -5.2462 H   0  0  0  0  0
   -0.2233   -8.8608   -4.5466 H   0  0  0  0  0
    0.5847  -10.2710   -5.2747 H   0  0  0  0  0
    2.5622   -9.9786   -3.9364 H   0  0  0  0  0
    1.0213   -8.9295   -1.9166 H   0  0  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  3  8  1  0  0  0
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  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3963716

>  <PubChem CID>
134150954

>  <Formula>
C20H23ClN4O4S

>  <Molecular Weight>
450.938000

>  <IUPAC Name>
1-[5-chloro-4-(3-methylpyridin-2-yl)pyridin-2-yl]-N-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylazetidine-3-carboxamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CC(C3)C(=O)N(C)C4CS(=O)(=O)CC4O

>  <Isomeric SMILES>
CC1=C(N=CC=C1)C2=CC(=NC=C2Cl)N3CC(C3)C(=O)N(C)[C@H]4CS(=O)(=O)C[C@@H]4O

>  <InChI Std. ID>
InChI=1S/C20H23ClN4O4S/c1-12-4-3-5-22-19(12)14-6-18(23-7-15(14)21)25-8-13(9-25)20(27)24(2)16-10-30(28,29)11-17(16)26/h3-7,13,16-17,26H,8-11H2,1-2H3/t16-,17-/m0/s1

>  <InChI Key>
BDIUPYVIEMNOIL-IRXDYDNUSA-N

