
 CHEMBL1436510

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.6081    3.4963    4.0551 C   0  0  0  0  0
    5.7869    3.2273    2.8270 C   0  0  0  0  0
    5.7916    1.9471    2.2460 C   0  0  0  0  0
    5.0100    1.6748    1.1179 C   0  0  0  0  0
    4.2148    2.7011    0.5938 C   0  0  0  0  0
    4.1871    3.9724    1.1610 C   0  0  0  0  0
    4.9731    4.2312    2.2828 C   0  0  0  0  0
    3.3914    2.4916   -0.5443 O   0  0  0  0  0
    3.3220    1.2543   -1.2168 C   0  0  0  0  0
    2.5962    1.1062   -2.1932 O   0  0  0  0  0
    4.1564    0.1869   -0.6840 C   0  0  0  0  0
    4.9506    0.3964    0.4228 C   0  0  0  0  0
    5.8368   -0.9878    0.8525 S   0  0  0  0  0
    5.1912   -1.9024   -0.4490 C   0  0  0  0  0
    4.2909   -1.1483   -1.1804 C   0  0  0  0  0
    5.5784   -3.2885   -0.6915 C   0  0  0  0  0
    5.0886   -3.9725   -1.5874 O   0  0  0  0  0
    6.5290   -3.7905    0.1641 N   0  0  0  0  0
    6.8493   -5.1972    0.2121 C   0  0  0  0  0
    7.8191   -5.4824    1.3329 C   0  0  0  0  0
    7.4302   -5.3490    2.6798 C   0  0  0  0  0
    8.3479   -5.6001    3.7080 C   0  0  0  0  0
    9.6641   -5.9553    3.4058 C   0  0  0  0  0
   10.0530   -6.0743    2.0709 C   0  0  0  0  0
    9.1416   -5.8408    1.0402 C   0  0  0  0  0
   10.6556   -6.2131    4.3130 O   0  0  0  0  0
   10.3362   -6.0399    5.6879 C   0  0  0  0  0
    6.1231   -4.9894    2.8922 O   0  0  0  0  0
    5.8365   -4.3235    4.1162 C   0  0  0  0  0
    6.8018    4.5673    4.1747 H   0  0  0  0  0
    7.5797    2.9956    3.9865 H   0  0  0  0  0
    6.0814    3.1341    4.9434 H   0  0  0  0  0
    6.4167    1.1743    2.6879 H   0  0  0  0  0
    3.5608    4.7519    0.7365 H   0  0  0  0  0
    4.9490    5.2226    2.7307 H   0  0  0  0  0
    3.7599   -1.5363   -2.0442 H   0  0  0  0  0
    6.7736   -3.2282    0.9681 H   0  0  0  0  0
    7.2653   -5.4827   -0.7612 H   0  0  0  0  0
    5.9272   -5.7746    0.3464 H   0  0  0  0  0
    8.0279   -5.5326    4.7392 H   0  0  0  0  0
   11.0771   -6.3519    1.8314 H   0  0  0  0  0
    9.4737   -5.9356    0.0085 H   0  0  0  0  0
   11.2407   -6.2408    6.2699 H   0  0  0  0  0
    9.5692   -6.7535    6.0064 H   0  0  0  0  0
   10.0290   -5.0095    5.8964 H   0  0  0  0  0
    4.8255   -3.9116    4.0407 H   0  0  0  0  0
    6.5245   -3.4883    4.2869 H   0  0  0  0  0
    5.8483   -5.0246    4.9560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
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 23 24  1  0  0  0
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 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1436510

>  <PubChem CID>
16008886

>  <Formula>
C22H19NO5S

>  <Molecular Weight>
409.456000

>  <IUPAC Name>
N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)OC(=O)C3=C2SC(=C3)C(=O)NCC4=C(C=C(C=C4)OC)OC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)OC(=O)C3=C2SC(=C3)C(=O)NCC4=C(C=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H19NO5S/c1-12-4-7-17-15(8-12)20-16(22(25)28-17)10-19(29-20)21(24)23-11-13-5-6-14(26-2)9-18(13)27-3/h4-10H,11H2,1-3H3,(H,23,24)

>  <InChI Key>
AHVWHXQOZSFDRD-UHFFFAOYSA-N

