
 CHEMBL3221198

 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.0775   -3.7207   -2.2782 C   0  0  0  0  0
   -6.4243   -4.0383   -1.6223 C   0  0  0  0  0
   -7.0369   -2.9198   -0.7884 C   0  0  0  0  0
   -6.9507   -1.3377   -1.6451 S   0  0  0  0  0
   -5.3816   -0.8032   -1.1566 C   0  0  0  0  0
   -5.2121    0.4280   -0.7913 N   0  0  0  0  0
   -3.8864    0.4999   -0.4449 C   0  0  0  0  0
   -3.2216    1.5549    0.0449 C   0  0  0  0  0
   -3.7947    2.8850    0.3217 C   0  0  0  0  0
   -5.1283    3.0570    0.7282 C   0  0  0  0  0
   -5.6440    4.3255    0.9989 C   0  0  0  0  0
   -4.8043    5.4349    0.9140 C   0  0  0  0  0
   -3.4705    5.2820    0.5364 C   0  0  0  0  0
   -2.9681    4.0124    0.2426 C   0  0  0  0  0
   -6.9285    4.5922    1.3879 O   0  0  0  0  0
   -7.9100    3.6042    1.0595 C   0  0  0  0  0
   -9.2686    4.0493    1.5589 C   0  0  0  0  0
  -10.4264    3.7467    0.8261 C   0  0  0  0  0
  -11.6871    4.1034    1.3131 C   0  0  0  0  0
  -11.7979    4.7560    2.5392 C   0  0  0  0  0
  -10.6603    5.0518    3.2852 C   0  0  0  0  0
   -9.4014    4.6935    2.7993 C   0  0  0  0  0
  -13.3504    5.1903    3.1407 Cl  0  0  0  0  0
   -3.2516   -0.8320   -0.6520 C   0  0  0  0  0
   -2.1099   -1.1525   -0.3907 O   0  0  0  0  0
   -4.2819   -1.5982   -1.1378 N   0  0  0  0  0
   -4.0944   -3.0296   -1.3426 C   0  0  0  0  0
   -5.2205   -3.1255   -3.1880 H   0  0  0  0  0
   -4.6416   -4.6725   -2.6073 H   0  0  0  0  0
   -7.1293   -4.3364   -2.4092 H   0  0  0  0  0
   -6.3101   -4.9182   -0.9764 H   0  0  0  0  0
   -6.5472   -2.8437    0.1887 H   0  0  0  0  0
   -8.0893   -3.1510   -0.5912 H   0  0  0  0  0
   -2.1615    1.4468    0.2655 H   0  0  0  0  0
   -5.7530    2.1794    0.8450 H   0  0  0  0  0
   -5.1940    6.4245    1.1385 H   0  0  0  0  0
   -2.8237    6.1527    0.4695 H   0  0  0  0  0
   -1.9257    3.9154   -0.0524 H   0  0  0  0  0
   -7.6913    2.6485    1.5492 H   0  0  0  0  0
   -7.9375    3.4736   -0.0297 H   0  0  0  0  0
  -10.3551    3.2284   -0.1282 H   0  0  0  0  0
  -12.5760    3.8661    0.7348 H   0  0  0  0  0
  -10.7428    5.5555    4.2441 H   0  0  0  0  0
   -8.5177    4.9202    3.3935 H   0  0  0  0  0
   -4.0984   -3.5060   -0.3546 H   0  0  0  0  0
   -3.0821   -3.1653   -1.7434 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
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  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
  5 26  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221198

>  <PubChem CID>
11338511

>  <Formula>
C21H19ClN2O2S

>  <Molecular Weight>
398.905000

>  <IUPAC Name>
(2Z)-2-[[3-[(4-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=C(C=C4)Cl)C(=O)N2C1

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

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

>  <InChI Key>
ZUALWPVGMXNPBN-UYRXBGFRSA-N

