
 CHEMBL3561870

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.0298   -0.0098    0.7201 C   0  0  0  0  0
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    0.9076   -6.5622   -0.0355 C   0  0  0  0  0
   -0.2459   -6.7834   -0.3684 O   0  0  0  0  0
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    5.4580   -1.8737   -0.9145 C   0  0  0  0  0
    5.9483    1.1209   -0.0343 C   0  0  0  0  0
    6.9969    0.5367   -0.3188 O   0  0  0  0  0
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    5.8708    3.6298   -1.1514 S   0  0  0  0  0
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    7.2533    5.5027    0.3399 C   0  0  0  0  0
    7.3501    6.6894    1.0784 C   0  0  0  0  0
    6.3089    7.6401    1.1282 C   0  0  0  0  0
    5.2130    7.3722    0.2992 C   0  0  0  0  0
    5.0959    6.1714   -0.4254 C   0  0  0  0  0
    6.4316    8.7965    1.9958 N   0  0  0  0  0
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    5.4708    9.7579    2.3343 C   0  0  0  0  0
    5.7484   10.7336    3.0457 O   0  0  0  0  0
    4.0425    9.6468    1.8822 C   0  0  0  0  0
    0.8545    0.9082    1.2930 H   0  0  0  0  0
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    0.3812    0.0323   -0.1598 H   0  0  0  0  0
    3.1408    1.9474    0.6116 H   0  0  0  0  0
    4.3355   -3.5242    0.8419 H   0  0  0  0  0
    3.4361   -5.7830    0.7976 H   0  0  0  0  0
   -0.2474   -4.2982   -0.8964 H   0  0  0  0  0
    0.6842   -2.0384   -0.9561 H   0  0  0  0  0
    2.1061   -9.4820    0.7374 H   0  0  0  0  0
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    0.5579   -8.8575    1.3429 H   0  0  0  0  0
    4.9836   -2.6835   -1.4752 H   0  0  0  0  0
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    6.9533    2.7565    0.8424 H   0  0  0  0  0
    5.2103    2.8410    1.0536 H   0  0  0  0  0
    8.0895    4.8069    0.3526 H   0  0  0  0  0
    8.2766    6.8180    1.6303 H   0  0  0  0  0
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    7.8833    8.1240    3.3588 H   0  0  0  0  0
    7.7718    9.8727    3.2932 H   0  0  0  0  0
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    3.6385    8.6518    2.0762 H   0  0  0  0  0
    3.9563    9.9487    0.8359 H   0  0  0  0  0
    3.4327   10.3462    2.4658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
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  9 10  2  0  0  0
  9 38  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561870

>  <PubChem CID>
73058504

>  <Formula>
C25H26N2O4S

>  <Molecular Weight>
450.553000

>  <IUPAC Name>
methyl 4-[3-[2-[4-[acetyl(methyl)amino]phenyl]sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzoate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=C(C=C3)N(C)C(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=C(C=C3)N(C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C25H26N2O4S/c1-16-14-23(17(2)27(16)21-8-6-19(7-9-21)25(30)31-5)24(29)15-32-22-12-10-20(11-13-22)26(4)18(3)28/h6-14H,15H2,1-5H3

>  <InChI Key>
NADNOPSVGHDFRP-UHFFFAOYSA-N

