
 CHEMBL1355684

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.6907   -0.8577    0.4857 C   0  0  0  0  0
    1.3871    0.5995    0.2935 C   0  0  0  0  0
    2.4299    1.5358    0.2043 C   0  0  0  0  0
    2.1608    2.8981    0.0506 C   0  0  0  0  0
    0.8271    3.3223    0.0084 C   0  0  0  0  0
   -0.2170    2.4003    0.1064 C   0  0  0  0  0
    0.0621    1.0433    0.2513 C   0  0  0  0  0
    3.1529    3.8909   -0.0771 N   0  0  0  0  0
    4.5260    3.7252   -0.1729 C   0  0  0  0  0
    5.0968    2.6406   -0.1228 O   0  0  0  0  0
    5.2691    4.9711   -0.4002 C   0  0  0  0  0
    6.5335    5.1131   -0.9706 C   0  0  0  0  0
    6.9220    6.5003   -1.0202 C   0  0  0  0  0
    5.9550    7.3403   -0.5134 C   0  0  0  0  0
    4.6032    6.4844    0.0553 S   0  0  0  0  0
    5.9908    8.6963   -0.4645 N   0  0  0  0  0
    7.0622    9.2470   -0.9589 C   0  0  0  0  0
    8.1085    8.5023   -1.4667 N   0  0  0  0  0
    8.1270    7.1268   -1.5334 C   0  0  0  0  0
    9.0840    6.5196   -1.9992 O   0  0  0  0  0
    7.2236   10.7388   -1.0381 C   0  0  0  0  0
    6.2240   11.4903   -0.5480 C   0  0  0  0  0
    6.2546   12.9391   -0.6621 C   0  0  0  0  0
    7.3392   13.5399   -1.2925 C   0  0  0  0  0
    7.4061   14.9174   -1.4771 C   0  0  0  0  0
    6.3576   15.7029   -1.0157 C   0  0  0  0  0
    5.2631   15.1298   -0.3704 C   0  0  0  0  0
    5.2128   13.7430   -0.1934 C   0  0  0  0  0
    6.4354   17.0482   -1.2202 O   0  0  0  0  0
    8.4076   12.7652   -1.7745 O   0  0  0  0  0
    8.4033   11.3807   -1.6677 C   0  0  0  0  0
    9.3410   10.7085   -2.0881 O   0  0  0  0  0
    7.3492    3.9656   -1.4868 C   0  0  0  0  0
    2.7067   -1.0984    0.1554 H   0  0  0  0  0
    1.0033   -1.4752   -0.1019 H   0  0  0  0  0
    1.5957   -1.1228    1.5431 H   0  0  0  0  0
    3.4499    1.1684    0.2603 H   0  0  0  0  0
    0.5800    4.3740   -0.1096 H   0  0  0  0  0
   -1.2485    2.7405    0.0685 H   0  0  0  0  0
   -0.7577    0.3330    0.3310 H   0  0  0  0  0
    2.8254    4.8443   -0.1664 H   0  0  0  0  0
    8.9351    8.9591   -1.8468 H   0  0  0  0  0
    5.3464   11.0473   -0.0845 H   0  0  0  0  0
    8.2553   15.3714   -1.9781 H   0  0  0  0  0
    4.4422   15.7412   -0.0066 H   0  0  0  0  0
    4.3504   13.3022    0.3031 H   0  0  0  0  0
    5.6316   17.4689   -0.8731 H   0  0  0  0  0
    8.1987    4.2898   -2.0903 H   0  0  0  0  0
    6.7374    3.3217   -2.1284 H   0  0  0  0  0
    7.7334    3.3686   -0.6537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 21 31  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 33 48  1  0  0  0
 33 49  1  0  0  0
 33 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1355684

>  <PubChem CID>
135546934

>  <Formula>
C24H17N3O5S

>  <Molecular Weight>
459.476000

>  <IUPAC Name>
2-(7-hydroxy-2-oxochromen-3-yl)-5-methyl-N-(3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C(NC3=O)C4=CC5=C(C=C(C=C5)O)OC4=O)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C(NC3=O)C4=CC5=C(C=C(C=C5)O)OC4=O)C

>  <InChI Std. ID>
InChI=1S/C24H17N3O5S/c1-11-4-3-5-14(8-11)25-22(30)19-12(2)18-21(29)26-20(27-23(18)33-19)16-9-13-6-7-15(28)10-17(13)32-24(16)31/h3-10,28H,1-2H3,(H,25,30)(H,26,27,29)

>  <InChI Key>
AHBXKUXNJSLOSD-UHFFFAOYSA-N

