
 CHEMBL26875

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.1816    2.0800    3.4785 C   0  0  0  0  0
    1.1391    2.5076    3.6143 C   0  0  0  0  0
    2.1031    2.1169    2.6819 C   0  0  0  0  0
    1.7474    1.2925    1.6073 C   0  0  0  0  0
    0.4165    0.8723    1.4740 C   0  0  0  0  0
   -0.5435    1.2632    2.4087 C   0  0  0  0  0
    2.7429    0.8880    0.5964 C   0  0  0  0  0
    2.9507    1.6447   -0.5002 C   0  0  0  0  0
    3.8440    1.1555   -1.4853 C   0  0  0  0  0
    4.5608   -0.0178   -1.3563 C   0  0  0  0  0
    5.4053   -0.2503   -2.4813 C   0  0  0  0  0
    5.2487    0.7078   -3.4576 C   0  0  0  0  0
    4.1431    1.9192   -2.9876 S   0  0  0  0  0
    4.4091   -0.8063   -0.2048 N   0  0  0  0  0
    3.5074   -0.4090    0.7926 C   0  0  0  0  0
    3.3375   -1.0587    1.8253 O   0  0  0  0  0
    5.1570   -2.0440    0.0074 C   0  0  0  0  0
    4.4681   -3.2728   -0.5439 C   0  0  0  0  0
    3.5850   -4.0059    0.2564 C   0  0  0  0  0
    3.0094   -5.1891   -0.2183 C   0  0  0  0  0
    3.2792   -5.6648   -1.5128 C   0  0  0  0  0
    4.1099   -4.8879   -2.3310 C   0  0  0  0  0
    4.7125   -3.7222   -1.8470 C   0  0  0  0  0
    2.7020   -6.9433   -1.9804 C   0  0  0  0  0
    1.2961   -7.0890   -1.9331 C   0  0  0  0  0
    0.6613   -8.2641   -2.3388 C   0  0  0  0  0
    1.4159   -9.3262   -2.8144 C   0  0  0  0  0
    2.8031   -9.2078   -2.8874 C   0  0  0  0  0
    3.4663   -8.0317   -2.4729 C   0  0  0  0  0
    4.9260   -8.0188   -2.5691 C   0  0  0  0  0
    5.6180   -8.6693   -3.5264 N   0  0  0  0  0
    6.8711   -8.3527   -3.1731 N   0  0  0  0  0
    6.9999   -7.5823   -2.0907 N   0  0  0  0  0
    5.7569   -7.3736   -1.6816 N   0  0  0  0  0
    2.3602    2.8644   -0.7560 O   0  0  0  0  0
   -0.9280    2.3753    4.2120 H   0  0  0  0  0
    1.4198    3.1376    4.4548 H   0  0  0  0  0
    3.1311    2.4493    2.8072 H   0  0  0  0  0
    0.1214    0.2289    0.6472 H   0  0  0  0  0
   -1.5711    0.9232    2.3065 H   0  0  0  0  0
    6.0866   -1.0803   -2.6007 H   0  0  0  0  0
    5.7382    0.7578   -4.4211 H   0  0  0  0  0
    5.3305   -2.1856    1.0822 H   0  0  0  0  0
    6.1602   -1.9461   -0.4244 H   0  0  0  0  0
    3.3592   -3.6772    1.2697 H   0  0  0  0  0
    2.3600   -5.7537    0.4479 H   0  0  0  0  0
    4.3298   -5.2044   -3.3486 H   0  0  0  0  0
    5.3972   -3.1925   -2.5005 H   0  0  0  0  0
    0.6784   -6.2650   -1.5769 H   0  0  0  0  0
   -0.4211   -8.3441   -2.2827 H   0  0  0  0  0
    0.9311  -10.2463   -3.1291 H   0  0  0  0  0
    3.3783  -10.0531   -3.2633 H   0  0  0  0  0
    7.6796   -8.6790   -3.6952 H   0  0  0  0  0
    1.8438    3.1335    0.0230 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 24 25  2  0  0  0
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 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
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 32 33  1  0  0  0
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 35 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL26875

>  <PubChem CID>
54726668

>  <Formula>
C27H19N5O2S

>  <Molecular Weight>
477.542000

>  <IUPAC Name>
7-hydroxy-6-phenyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,2-b]pyridin-5-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C3=C(C=CS3)N(C2=O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C3=C(C=CS3)N(C2=O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)O

>  <InChI Std. ID>
InChI=1S/C27H19N5O2S/c33-24-23(19-6-2-1-3-7-19)27(34)32(22-14-15-35-25(22)24)16-17-10-12-18(13-11-17)20-8-4-5-9-21(20)26-28-30-31-29-26/h1-15,33H,16H2,(H,28,29,30,31)

>  <InChI Key>
FLGYVXAXNBHIQV-UHFFFAOYSA-N

