
 CHEMBL3221199

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.5854   -4.4217    1.7704 C   0  0  0  0  0
   -5.0360   -4.4914    3.2316 C   0  0  0  0  0
   -4.8789   -3.2042    4.0320 C   0  0  0  0  0
   -5.5902   -1.8000    3.1653 S   0  0  0  0  0
   -4.3046   -1.3298    2.1108 C   0  0  0  0  0
   -4.1443   -0.0739    1.8418 N   0  0  0  0  0
   -3.0968   -0.0395    0.9552 C   0  0  0  0  0
   -2.5995    1.0332    0.3215 C   0  0  0  0  0
   -3.1071    2.4128    0.4557 C   0  0  0  0  0
   -4.4613    2.6809    0.7136 C   0  0  0  0  0
   -4.9333    3.9849    0.8790 C   0  0  0  0  0
   -4.0462    5.0472    0.7194 C   0  0  0  0  0
   -2.7054    4.8056    0.4105 C   0  0  0  0  0
   -2.2377    3.4943    0.2802 C   0  0  0  0  0
   -6.2248    4.3254    1.1925 O   0  0  0  0  0
   -7.0951    3.2359    1.5045 C   0  0  0  0  0
   -8.4355    3.7667    1.9489 C   0  0  0  0  0
   -8.6684    4.0631    3.2999 C   0  0  0  0  0
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   -9.4682    3.9622    1.0202 C   0  0  0  0  0
  -10.2051    4.8532    5.3746 Cl  0  0  0  0  0
   -2.5916   -1.4249    0.7494 C   0  0  0  0  0
   -1.6300   -1.7690    0.0864 O   0  0  0  0  0
   -3.4620   -2.1899    1.4861 N   0  0  0  0  0
   -3.2962   -3.6340    1.5738 C   0  0  0  0  0
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   -5.1452    1.8440    0.7907 H   0  0  0  0  0
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   -7.8735    3.9307    4.0304 H   0  0  0  0  0
  -11.9273    5.0369    3.1081 H   0  0  0  0  0
  -11.5177    4.5546    0.7117 H   0  0  0  0  0
   -9.3019    3.7532   -0.0349 H   0  0  0  0  0
   -2.5775   -3.8406    2.3754 H   0  0  0  0  0
   -2.8247   -3.9683    0.6418 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  2 30  1  0  0  0
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  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  7 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3221199

>  <PubChem CID>
90667661

>  <Formula>
C21H19ClN2O2S

>  <Molecular Weight>
398.905000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H19ClN2O2S/c22-17-7-3-6-16(11-17)14-26-18-8-4-5-15(12-18)13-19-20(25)24-9-1-2-10-27-21(24)23-19/h3-8,11-13H,1-2,9-10,14H2/b19-13-

>  <InChI Key>
DFGYYJBCGOVQHP-UYRXBGFRSA-N

