
 CHEMBL3221191

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.2982   -1.4451   -1.5081 C   0  0  0  0  0
   -0.0997   -1.8340   -0.6610 C   0  0  0  0  0
    0.9384   -0.8293   -0.6560 N   0  0  0  0  0
    2.2091   -1.0666   -0.2171 C   0  0  0  0  0
    2.7147   -2.1103    0.1522 O   0  0  0  0  0
    2.8261    0.2912   -0.2306 C   0  0  0  0  0
    4.0953    0.5199    0.1379 C   0  0  0  0  0
    4.7461    1.8417    0.1718 C   0  0  0  0  0
    4.0272    3.0098    0.4623 C   0  0  0  0  0
    4.6356    4.2649    0.4228 C   0  0  0  0  0
    6.0071    4.3512    0.1987 C   0  0  0  0  0
    6.7520    3.1946   -0.0362 C   0  0  0  0  0
    6.1226    1.9461   -0.0586 C   0  0  0  0  0
    3.9751    5.4539    0.5893 O   0  0  0  0  0
    2.5719    5.4078    0.3068 C   0  0  0  0  0
    2.0685    6.8070    0.0432 C   0  0  0  0  0
    0.9725    7.3195    0.7523 C   0  0  0  0  0
    0.4794    8.5990    0.4725 C   0  0  0  0  0
    1.0782    9.3749   -0.5256 C   0  0  0  0  0
    2.1665    8.8677   -1.2399 C   0  0  0  0  0
    2.6566    7.5910   -0.9590 C   0  0  0  0  0
    0.5198   10.9594   -0.9288 Cl  0  0  0  0  0
   -0.8763    9.1541    1.3900 Cl  0  0  0  0  0
    1.8861    1.2111   -0.6400 N   0  0  0  0  0
    0.8215    0.5039   -0.8455 C   0  0  0  0  0
   -0.6570    1.2233   -1.3678 S   0  0  0  0  0
   -1.8462   -0.1003   -1.0644 C   0  0  0  0  0
   -1.0230   -1.4152   -2.5699 H   0  0  0  0  0
   -2.0767   -2.2092   -1.4024 H   0  0  0  0  0
    0.3281   -2.7802   -1.0110 H   0  0  0  0  0
   -0.4037   -1.9884    0.3817 H   0  0  0  0  0
    4.7205   -0.3224    0.4261 H   0  0  0  0  0
    2.9746    2.9285    0.7106 H   0  0  0  0  0
    6.4946    5.3225    0.1923 H   0  0  0  0  0
    7.8211    3.2678   -0.2182 H   0  0  0  0  0
    6.7181    1.0605   -0.2687 H   0  0  0  0  0
    2.0494    4.9758    1.1689 H   0  0  0  0  0
    2.3556    4.8093   -0.5886 H   0  0  0  0  0
    0.4965    6.7184    1.5246 H   0  0  0  0  0
    2.6378    9.4598   -2.0205 H   0  0  0  0  0
    3.5022    7.2039   -1.5262 H   0  0  0  0  0
   -2.1010   -0.1151    0.0009 H   0  0  0  0  0
   -2.7620    0.1315   -1.6173 H   0  0  0  0  0
  1 27  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3 25  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 24 25  2  0  0  0
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 26 27  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221191

>  <PubChem CID>
90667657

>  <Formula>
C20H16Cl2N2O2S

>  <Molecular Weight>
419.320000

>  <IUPAC Name>
(2Z)-2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=CC(=CC=C3)OCC4=CC(=C(C=C4)Cl)Cl)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=CC(=CC=C3)OCC4=CC(=C(C=C4)Cl)Cl)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C20H16Cl2N2O2S/c21-16-6-5-14(10-17(16)22)12-26-15-4-1-3-13(9-15)11-18-19(25)24-7-2-8-27-20(24)23-18/h1,3-6,9-11H,2,7-8,12H2/b18-11-

>  <InChI Key>
OFXGLLJUEZXTBC-WQRHYEAKSA-N

