
 CHEMBL3613133

 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.7693    1.0628    1.1049 C   0  0  0  0  0
    0.5964    1.0541    1.5020 O   0  0  0  0  0
    1.3748    2.0825    1.0511 C   0  0  0  0  0
    0.9276    3.2223    0.3903 C   0  0  0  0  0
    1.8430    4.1903   -0.0503 C   0  0  0  0  0
    3.2223    4.0703    0.1980 C   0  0  0  0  0
    3.6456    2.9296    0.9023 C   0  0  0  0  0
    2.7373    1.9429    1.3036 C   0  0  0  0  0
    4.1938    5.1069   -0.2589 C   0  0  0  0  0
    4.0062    6.4808    0.0414 C   0  0  0  0  0
    4.9327    7.4214   -0.4172 C   0  0  0  0  0
    6.0379    7.0764   -1.0902 N   0  0  0  0  0
    6.2735    5.7643   -1.3152 C   0  0  0  0  0
    5.3585    4.7609   -0.9890 C   0  0  0  0  0
    5.6158    3.4125   -1.4105 C   0  0  0  0  0
    5.8226    2.3216   -1.7485 N   0  0  0  0  0
    7.8860    5.4183   -2.0039 S   0  0  0  0  0
    8.9073    6.2654   -0.7512 C   0  0  0  0  0
    8.8030    5.6346    0.6058 C   0  0  0  0  0
    9.5949    4.6175    1.1024 C   0  0  0  0  0
    9.1650    4.2664    2.7203 S   0  0  0  0  0
    7.9563    5.4945    2.6727 C   0  0  0  0  0
    7.8454    6.1001    1.5036 N   0  0  0  0  0
    7.0952    5.7758    3.8372 C   0  0  0  0  0
    7.4955    5.5494    5.1617 C   0  0  0  0  0
    6.6287    5.8207    6.2278 C   0  0  0  0  0
    5.3423    6.3061    5.9944 C   0  0  0  0  0
    4.9420    6.5725    4.6879 C   0  0  0  0  0
    5.8162    6.3144    3.6245 C   0  0  0  0  0
    4.5829    6.5114    7.1125 O   0  0  0  0  0
    3.1730    6.4629    6.9162 C   0  0  0  0  0
    4.7710    8.7936   -0.2530 N   0  0  0  0  0
    2.9179    6.9419    0.8524 C   0  0  0  0  0
    2.0598    7.3262    1.5371 N   0  0  0  0  0
   -1.2225    0.1266    1.4450 H   0  0  0  0  0
   -0.8679    1.1020    0.0147 H   0  0  0  0  0
   -1.3091    1.8879    1.5806 H   0  0  0  0  0
   -0.1271    3.3939    0.1999 H   0  0  0  0  0
    1.4438    5.0490   -0.5881 H   0  0  0  0  0
    4.6957    2.7724    1.1440 H   0  0  0  0  0
    3.1011    1.0536    1.8138 H   0  0  0  0  0
    8.6415    7.3265   -0.6990 H   0  0  0  0  0
    9.9479    6.2210   -1.0917 H   0  0  0  0  0
   10.3948    4.0842    0.6082 H   0  0  0  0  0
    8.4872    5.1691    5.3942 H   0  0  0  0  0
    6.9564    5.6390    7.2489 H   0  0  0  0  0
    3.9652    6.9914    4.4655 H   0  0  0  0  0
    5.4903    6.5370    2.6136 H   0  0  0  0  0
    2.7004    6.4298    7.9028 H   0  0  0  0  0
    2.8762    5.5580    6.3742 H   0  0  0  0  0
    2.8161    7.3627    6.4059 H   0  0  0  0  0
    5.5936    9.2521   -0.6415 H   0  0  0  0  0
    4.6143    9.0776    0.7091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  3  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 31  1  0  0  0
 31 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3613133

>  <PubChem CID>
122188756

>  <Formula>
C25H19N5O2S2

>  <Molecular Weight>
485.580000

>  <IUPAC Name>
2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)OC)N)C#N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)OC)N)C#N

>  <InChI Std. ID>
InChI=1S/C25H19N5O2S2/c1-31-18-7-3-15(4-8-18)22-20(11-26)23(28)30-25(21(22)12-27)34-14-17-13-33-24(29-17)16-5-9-19(32-2)10-6-16/h3-10,13H,14H2,1-2H3,(H2,28,30)

>  <InChI Key>
AIIYYCLQINCKBH-UHFFFAOYSA-N

