
 CHEMBL3220944

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2138   -0.1473   -0.6699 C   0  0  0  0  0
    2.6521   -0.1061   -0.2229 C   0  0  0  0  0
    3.3975   -1.2076   -0.0062 C   0  0  0  0  0
    2.9222   -2.6185   -0.1506 C   0  0  0  0  0
    1.8380   -3.0128   -0.5391 O   0  0  0  0  0
    4.0046   -3.3676    0.2332 N   0  0  0  0  0
    3.9544   -4.8210    0.1398 C   0  0  0  0  0
    4.9070   -5.5878    1.0459 C   0  0  0  0  0
    6.3320   -5.6672    0.4944 C   0  0  0  0  0
    6.8858   -4.3737   -0.0916 C   0  0  0  0  0
    6.5903   -2.9701    0.9972 S   0  0  0  0  0
    5.0031   -2.4926    0.5055 C   0  0  0  0  0
    4.7125   -1.2345    0.4047 N   0  0  0  0  0
    3.2040    1.2521    0.0024 C   0  0  0  0  0
    2.5328    2.1571    0.8386 C   0  0  0  0  0
    3.0288    3.4482    1.0382 C   0  0  0  0  0
    4.2007    3.8514    0.4023 C   0  0  0  0  0
    4.8774    2.9648   -0.4322 C   0  0  0  0  0
    4.3808    1.6742   -0.6326 C   0  0  0  0  0
    0.8884    0.8139   -1.0846 H   0  0  0  0  0
    0.5568   -0.3917    0.1711 H   0  0  0  0  0
    1.0613   -0.8783   -1.4697 H   0  0  0  0  0
    4.1115   -5.0898   -0.9119 H   0  0  0  0  0
    2.9291   -5.1266    0.3834 H   0  0  0  0  0
    4.9053   -5.1563    2.0541 H   0  0  0  0  0
    4.5397   -6.6158    1.1570 H   0  0  0  0  0
    6.9937   -6.0243    1.2941 H   0  0  0  0  0
    6.3695   -6.4362   -0.2879 H   0  0  0  0  0
    6.4622   -4.1761   -1.0823 H   0  0  0  0  0
    7.9668   -4.4796   -0.2323 H   0  0  0  0  0
    1.6214    1.8605    1.3522 H   0  0  0  0  0
    2.5012    4.1364    1.6932 H   0  0  0  0  0
    4.5890    4.8540    0.5600 H   0  0  0  0  0
    5.7947    3.2734   -0.9261 H   0  0  0  0  0
    4.9248    0.9969   -1.2869 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2 14  1  0  0  0
  2  3  2  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220944

>  <PubChem CID>
11391631

>  <Formula>
C15H16N2OS

>  <Molecular Weight>
272.366000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=C1C(=O)N2CCCCSC2=N1)C3=CC=CC=C3

>  <Isomeric SMILES>
C/C(=C/1\C(=O)N2CCCCSC2=N1)/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H16N2OS/c1-11(12-7-3-2-4-8-12)13-14(18)17-9-5-6-10-19-15(17)16-13/h2-4,7-8H,5-6,9-10H2,1H3/b13-11-

>  <InChI Key>
UYWAGFKSGKWYLC-QBFSEMIESA-N

