
 CHEMBL212207

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.9575   -0.4448   -3.1928 C   0  0  0  0  0
    3.0370    0.1342   -2.1325 C   0  0  0  0  0
    3.4783    1.4552   -1.7832 O   0  0  0  0  0
    4.3936    1.5224   -0.7787 C   0  0  0  0  0
    4.7755    0.5882   -0.0935 O   0  0  0  0  0
    4.9177    2.8954   -0.6874 C   0  0  0  0  0
    4.0748    3.9436   -0.6427 C   0  0  0  0  0
    4.4650    5.2828   -0.6024 N   0  0  0  0  0
    5.8139    5.5478   -0.6606 C   0  0  0  0  0
    6.7765    4.5529   -0.5797 C   0  0  0  0  0
    6.3807    3.1394   -0.6133 C   0  0  0  0  0
    7.1942    2.2221   -0.6444 O   0  0  0  0  0
    8.1027    5.1026   -0.3459 C   0  0  0  0  0
    8.1022    6.4775   -0.5540 C   0  0  0  0  0
    6.5411    7.0634   -0.9341 S   0  0  0  0  0
    9.2003    7.4489   -0.5136 C   0  0  0  0  0
   10.2476    7.3735   -1.4414 C   0  0  0  0  0
   11.2659    8.3300   -1.4389 C   0  0  0  0  0
   11.2435    9.3720   -0.5135 C   0  0  0  0  0
   10.2102    9.4545    0.4175 C   0  0  0  0  0
    9.1965    8.4945    0.4214 C   0  0  0  0  0
    9.2997    4.2931    0.1015 C   0  0  0  0  0
    9.4363    4.3561    1.5741 N   0  0  0  0  0
    8.3474    3.6353    2.2487 C   0  0  0  0  0
   10.7390    3.7784    1.9628 C   0  0  0  0  0
   11.1160    4.0599    3.4042 C   0  0  0  0  0
   10.9398    3.0850    4.3983 C   0  0  0  0  0
   11.2619    3.3609    5.7284 C   0  0  0  0  0
   11.7755    4.6086    6.0770 C   0  0  0  0  0
   11.9591    5.5841    5.0983 C   0  0  0  0  0
   11.6237    5.3150    3.7701 C   0  0  0  0  0
    3.5213    6.3340   -0.1495 C   0  0  0  0  0
    3.4871    6.4531    1.3691 C   0  0  0  0  0
    4.4608    7.2261    2.0293 C   0  0  0  0  0
    4.4975    7.3206    3.4201 C   0  0  0  0  0
    3.5492    6.6476    4.1779 C   0  0  0  0  0
    2.5600    5.8950    3.5453 C   0  0  0  0  0
    2.5108    5.8031    2.1459 C   0  0  0  0  0
    1.5605    5.0822    1.4685 O   0  0  0  0  0
    0.3226    4.8948    2.1500 C   0  0  0  0  0
    3.6258   -1.4404   -3.4965 H   0  0  0  0  0
    4.9863   -0.5132   -2.8240 H   0  0  0  0  0
    3.9804    0.2041   -4.0753 H   0  0  0  0  0
    2.9780   -0.5193   -1.2557 H   0  0  0  0  0
    2.0239    0.2280   -2.5353 H   0  0  0  0  0
    2.9954    3.8044   -0.6368 H   0  0  0  0  0
   10.2670    6.5791   -2.1830 H   0  0  0  0  0
   12.0709    8.2666   -2.1665 H   0  0  0  0  0
   12.0302   10.1227   -0.5198 H   0  0  0  0  0
   10.1889   10.2678    1.1388 H   0  0  0  0  0
    8.3972    8.5696    1.1548 H   0  0  0  0  0
   10.1917    4.7253   -0.3680 H   0  0  0  0  0
    9.2590    3.2592   -0.2526 H   0  0  0  0  0
    7.3720    4.0831    2.0355 H   0  0  0  0  0
    8.4389    3.6965    3.3369 H   0  0  0  0  0
    8.3152    2.5761    1.9668 H   0  0  0  0  0
   11.5387    4.2084    1.3441 H   0  0  0  0  0
   10.7663    2.6970    1.7705 H   0  0  0  0  0
   10.5305    2.1107    4.1424 H   0  0  0  0  0
   11.1065    2.6040    6.4924 H   0  0  0  0  0
   12.0266    4.8230    7.1122 H   0  0  0  0  0
   12.3553    6.5586    5.3694 H   0  0  0  0  0
   11.7507    6.0893    3.0163 H   0  0  0  0  0
    2.5171    6.1174   -0.5369 H   0  0  0  0  0
    3.7628    7.3109   -0.5862 H   0  0  0  0  0
    5.2146    7.7671    1.4654 H   0  0  0  0  0
    5.2716    7.9087    3.9055 H   0  0  0  0  0
    3.5813    6.7055    5.2635 H   0  0  0  0  0
    1.8441    5.3720    4.1756 H   0  0  0  0  0
    0.4228    4.1532    2.9485 H   0  0  0  0  0
   -0.4013    4.5068    1.4266 H   0  0  0  0  0
   -0.0699    5.8424    2.5377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 13  1  0  0  0
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 33 38  1  0  0  0
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 35 36  2  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
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 40 70  1  0  0  0
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 40 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL212207

>  <PubChem CID>
11606766

>  <Formula>
C33H32N2O4S

>  <Molecular Weight>
552.689000

>  <IUPAC Name>
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2-methoxyphenyl)methyl]-4-oxo-2-phenylthieno[2,3-b]pyridine-5-carboxylate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=CC=C3)CN(C)CC4=CC=CC=C4)CC5=CC=CC=C5OC

>  <Isomeric SMILES>
CCOC(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=CC=C3)CN(C)CC4=CC=CC=C4)CC5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C33H32N2O4S/c1-4-39-33(37)27-22-35(20-25-17-11-12-18-28(25)38-3)32-29(30(27)36)26(31(40-32)24-15-9-6-10-16-24)21-34(2)19-23-13-7-5-8-14-23/h5-18,22H,4,19-21H2,1-3H3

>  <InChI Key>
APSMEWJRATXUIE-UHFFFAOYSA-N

