
 CHEMBL575695

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.4746    0.1499   -2.4245 C   0  0  0  0  0
    3.2088    0.5816   -0.9961 C   0  0  0  0  0
    4.3808    1.2275   -0.4771 O   0  0  0  0  0
    4.3776    2.5864   -0.4528 C   0  0  0  0  0
    3.4437    3.2790   -0.8530 O   0  0  0  0  0
    5.6032    3.1710    0.1066 C   0  0  0  0  0
    5.6555    4.5124    0.4619 C   0  0  0  0  0
    7.1996    4.9988    0.9328 S   0  0  0  0  0
    7.8393    3.4181    0.8396 C   0  0  0  0  0
    6.8737    2.5048    0.4191 C   0  0  0  0  0
    7.1154    1.0291    0.2835 C   0  0  0  0  0
    9.2702    3.2431    1.1562 C   0  0  0  0  0
   10.1099    2.5303    0.2885 C   0  0  0  0  0
   11.4781    2.4094    0.5529 C   0  0  0  0  0
   12.0278    3.0121    1.6818 C   0  0  0  0  0
   11.2101    3.7235    2.5540 C   0  0  0  0  0
    9.8404    3.8309    2.2987 C   0  0  0  0  0
    4.6298    5.4520    0.3771 N   0  0  0  0  0
    4.5822    6.6285    1.1106 C   0  0  0  0  0
    5.3333    6.9247    2.0379 O   0  0  0  0  0
    3.4849    7.5914    0.7834 C   0  0  0  0  0
    3.2854    8.6698    1.6635 C   0  0  0  0  0
    2.3196    9.6424    1.3983 C   0  0  0  0  0
    1.5403    9.5459    0.2505 C   0  0  0  0  0
    1.7264    8.4813   -0.6317 C   0  0  0  0  0
    2.6983    7.5069   -0.3721 C   0  0  0  0  0
    2.6053   -0.3637   -2.8456 H   0  0  0  0  0
    4.3362   -0.5264   -2.4659 H   0  0  0  0  0
    3.7158    1.0126   -3.0540 H   0  0  0  0  0
    3.0188   -0.2969   -0.3721 H   0  0  0  0  0
    2.3199    1.2187   -0.9361 H   0  0  0  0  0
    6.3175    0.4569    0.7673 H   0  0  0  0  0
    8.0428    0.7150    0.7702 H   0  0  0  0  0
    7.1706    0.7485   -0.7722 H   0  0  0  0  0
    9.7107    2.0800   -0.6185 H   0  0  0  0  0
   12.1152    1.8576   -0.1325 H   0  0  0  0  0
   13.0931    2.9352    1.8769 H   0  0  0  0  0
   11.6351    4.2071    3.4315 H   0  0  0  0  0
    9.2240    4.3960    2.9947 H   0  0  0  0  0
    3.7896    5.1375   -0.1008 H   0  0  0  0  0
    3.8972    8.7646    2.5603 H   0  0  0  0  0
    2.1899   10.4747    2.0850 H   0  0  0  0  0
    0.7945   10.3066    0.0389 H   0  0  0  0  0
    1.1217    8.4176   -1.5322 H   0  0  0  0  0
    2.8347    6.7146   -1.1025 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575695

>  <PubChem CID>
44817630

>  <Formula>
C21H19NO3S

>  <Molecular Weight>
365.447000

>  <IUPAC Name>
ethyl 2-benzamido-4-methyl-5-phenylthiophene-3-carboxylate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C1=C(SC(=C1C)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC(=C1C)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H19NO3S/c1-3-25-21(24)17-14(2)18(15-10-6-4-7-11-15)26-20(17)22-19(23)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,22,23)

>  <InChI Key>
ANXBEIIYCXTDOG-UHFFFAOYSA-N

