
 CHEMBL3221203

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0983    1.4988    4.9840 C   0  0  0  0  0
    2.9470    1.2883    3.4899 C   0  0  0  0  0
    3.5290    2.4084    2.8057 O   0  0  0  0  0
    4.6236    2.1628    2.0226 C   0  0  0  0  0
    5.1460    1.0694    1.8633 O   0  0  0  0  0
    5.0627    3.4748    1.3847 C   0  0  0  0  0
    6.2160    3.3241    0.5656 O   0  0  0  0  0
    6.7529    4.4884    0.0804 C   0  0  0  0  0
    6.0664    5.6970   -0.0582 C   0  0  0  0  0
    6.7213    6.8241   -0.5597 C   0  0  0  0  0
    8.0633    6.7486   -0.9281 C   0  0  0  0  0
    8.7539    5.5397   -0.8098 C   0  0  0  0  0
    8.0918    4.4101   -0.3137 C   0  0  0  0  0
   10.1625    5.4636   -1.1905 C   0  0  0  0  0
   10.6234    5.2456   -2.4275 C   0  0  0  0  0
    9.8254    5.0249   -3.6685 C   0  0  0  0  0
    8.6235    5.1261   -3.8254 O   0  0  0  0  0
   10.7808    4.7301   -4.6077 N   0  0  0  0  0
   10.3923    4.4728   -5.9876 C   0  0  0  0  0
   11.3311    3.5654   -6.7696 C   0  0  0  0  0
   12.5331    4.3093   -7.3533 C   0  0  0  0  0
   13.1707    5.3467   -6.4361 C   0  0  0  0  0
   13.5049    4.6745   -4.7998 S   0  0  0  0  0
   11.9850    4.8823   -4.0007 C   0  0  0  0  0
   11.9614    5.1679   -2.7364 N   0  0  0  0  0
    2.6195    0.6891    5.5419 H   0  0  0  0  0
    2.6477    2.4497    5.2878 H   0  0  0  0  0
    4.1560    1.5433    5.2630 H   0  0  0  0  0
    1.8849    1.2651    3.2255 H   0  0  0  0  0
    3.3844    0.3300    3.1923 H   0  0  0  0  0
    5.2812    4.1726    2.2025 H   0  0  0  0  0
    4.2192    3.8230    0.7781 H   0  0  0  0  0
    5.0172    5.7945    0.1980 H   0  0  0  0  0
    6.1821    7.7612   -0.6709 H   0  0  0  0  0
    8.5609    7.6334   -1.3176 H   0  0  0  0  0
    8.6170    3.4620   -0.2219 H   0  0  0  0  0
   10.8706    5.5897   -0.3761 H   0  0  0  0  0
   10.2637    5.4406   -6.4868 H   0  0  0  0  0
    9.4005    4.0043   -5.9666 H   0  0  0  0  0
   11.6633    2.7292   -6.1422 H   0  0  0  0  0
   10.7808    3.1166   -7.6059 H   0  0  0  0  0
   13.2848    3.5708   -7.6609 H   0  0  0  0  0
   12.2220    4.8182   -8.2746 H   0  0  0  0  0
   12.5480    6.2443   -6.3560 H   0  0  0  0  0
   14.1211    5.6698   -6.8748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  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 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 25  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221203

>  <PubChem CID>
11187538

>  <Formula>
C18H20N2O4S

>  <Molecular Weight>
360.428000

>  <IUPAC Name>
ethyl 2-[3-[(Z)-(3-oxo-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-2-ylidene)methyl]phenoxy]acetate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)COC1=CC=CC(=C1)C=C2C(=O)N3CCCCSC3=N2

>  <Isomeric SMILES>
CCOC(=O)COC1=CC=CC(=C1)/C=C\2/C(=O)N3CCCCSC3=N2

>  <InChI Std. ID>
InChI=1S/C18H20N2O4S/c1-2-23-16(21)12-24-14-7-5-6-13(10-14)11-15-17(22)20-8-3-4-9-25-18(20)19-15/h5-7,10-11H,2-4,8-9,12H2,1H3/b15-11-

>  <InChI Key>
PHXLKIQQLZJXSP-PTNGSMBKSA-N

