
 CHEMBL3221201

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5710   -2.0361    1.5732 C   0  0  0  0  0
    2.8045   -1.2146    1.1878 C   0  0  0  0  0
    2.5438    0.2420    0.8246 C   0  0  0  0  0
    1.4355    1.0252    2.0085 S   0  0  0  0  0
   -0.0953    0.6149    1.3206 C   0  0  0  0  0
   -1.0259    1.5128    1.2492 N   0  0  0  0  0
   -2.0710    0.8710    0.6351 C   0  0  0  0  0
   -3.2655    1.3759    0.2971 C   0  0  0  0  0
   -3.7198    2.7603    0.5232 C   0  0  0  0  0
   -5.0884    2.9984    0.7382 C   0  0  0  0  0
   -5.5651    4.2985    0.9376 C   0  0  0  0  0
   -4.6711    5.3701    0.9095 C   0  0  0  0  0
   -3.3163    5.1526    0.6769 C   0  0  0  0  0
   -2.8468    3.8554    0.4753 C   0  0  0  0  0
   -6.8655    4.6573    1.1649 O   0  0  0  0  0
   -7.8287    3.6057    1.2493 C   0  0  0  0  0
   -9.2179    4.1496    1.5281 C   0  0  0  0  0
  -10.3068    3.2743    1.6956 C   0  0  0  0  0
  -11.5913    3.7622    1.9512 C   0  0  0  0  0
  -11.8019    5.1343    2.0395 C   0  0  0  0  0
  -10.7433    6.0217    1.8739 C   0  0  0  0  0
   -9.4595    5.5323    1.6190 C   0  0  0  0  0
  -13.3817    5.7383    2.3541 Cl  0  0  0  0  0
  -10.1104    1.5589    1.5914 Cl  0  0  0  0  0
   -1.6786   -0.5362    0.3449 C   0  0  0  0  0
   -2.3317   -1.3787   -0.2445 O   0  0  0  0  0
   -0.4047   -0.6191    0.8469 N   0  0  0  0  0
    0.3858   -1.8261    0.6404 C   0  0  0  0  0
    1.2801   -1.8341    2.6111 H   0  0  0  0  0
    1.8606   -3.0941    1.5431 H   0  0  0  0  0
    3.5238   -1.2626    2.0157 H   0  0  0  0  0
    3.3016   -1.6927    0.3341 H   0  0  0  0  0
    2.1328    0.3276   -0.1874 H   0  0  0  0  0
    3.4924    0.7894    0.8220 H   0  0  0  0  0
   -3.9893    0.7198   -0.1824 H   0  0  0  0  0
   -5.7638    2.1489    0.7558 H   0  0  0  0  0
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   -7.5511    2.9343    2.0709 H   0  0  0  0  0
   -7.8584    3.0686    0.2935 H   0  0  0  0  0
  -12.4229    3.0747    2.0800 H   0  0  0  0  0
  -10.9062    7.0946    1.9411 H   0  0  0  0  0
   -8.6474    6.2468    1.4923 H   0  0  0  0  0
    0.7108   -1.8303   -0.4072 H   0  0  0  0  0
   -0.2965   -2.6781    0.7521 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 15 16  1  0  0  0
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 17 22  1  0  0  0
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 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221201

>  <PubChem CID>
11475997

>  <Formula>
C21H18Cl2N2O2S

>  <Molecular Weight>
433.347000

>  <IUPAC Name>
(2Z)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3-one

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCSC2=NC(=CC3=CC(=CC=C3)OCC4=C(C=C(C=C4)Cl)Cl)C(=O)N2C1

>  <Isomeric SMILES>
C1CCSC2=N/C(=C\C3=CC(=CC=C3)OCC4=C(C=C(C=C4)Cl)Cl)/C(=O)N2C1

>  <InChI Std. ID>
InChI=1S/C21H18Cl2N2O2S/c22-16-7-6-15(18(23)12-16)13-27-17-5-3-4-14(10-17)11-19-20(26)25-8-1-2-9-28-21(25)24-19/h3-7,10-12H,1-2,8-9,13H2/b19-11-

>  <InChI Key>
WHWVZMKQQBJZQV-ODLFYWEKSA-N

