
 CHEMBL2205621

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.0976   -0.9663    0.9149 C   0  0  0  0  0
   -3.9858   -0.2384   -0.1019 C   0  0  0  0  0
   -3.3384   -0.2187   -1.4923 C   0  0  0  0  0
   -1.8888    0.1388   -1.3888 C   0  0  0  0  0
   -1.1300    0.1319   -0.2338 C   0  0  0  0  0
   -1.7372   -0.2665    1.0877 C   0  0  0  0  0
    0.2379    0.6039   -0.4585 C   0  0  0  0  0
    0.3597    1.0007   -1.7795 C   0  0  0  0  0
   -0.9845    0.5772   -2.7452 S   0  0  0  0  0
    1.2803    1.6553   -2.5630 N   0  0  0  0  0
    2.2871    2.4767   -2.1254 C   0  0  0  0  0
    2.4647    2.8670   -0.9770 O   0  0  0  0  0
    3.1754    2.9914   -3.2073 C   0  0  0  0  0
    3.6223    4.3153   -3.0755 C   0  0  0  0  0
    4.4425    4.8875   -4.0491 C   0  0  0  0  0
    4.8331    4.1421   -5.1586 C   0  0  0  0  0
    4.4146    2.8194   -5.2904 C   0  0  0  0  0
    3.5932    2.2380   -4.3174 C   0  0  0  0  0
    3.1918    0.5709   -4.5551 Cl  0  0  0  0  0
    1.2252    0.7230    0.6277 C   0  0  0  0  0
    0.8438    1.0949    1.7406 O   0  0  0  0  0
    2.5588    0.3538    0.4312 N   0  0  0  0  0
    3.0908   -0.5085   -0.6272 C   0  0  0  0  0
    4.5010   -0.0631   -1.0499 C   0  0  0  0  0
    5.3836    0.0410    0.0782 O   0  0  0  0  0
    4.8702    1.0014    1.0164 C   0  0  0  0  0
    3.4963    0.5714    1.5356 C   0  0  0  0  0
   -2.9404   -1.9984    0.5763 H   0  0  0  0  0
   -3.6070   -1.0212    1.8835 H   0  0  0  0  0
   -4.1574    0.7904    0.2411 H   0  0  0  0  0
   -4.9674   -0.7217   -0.1631 H   0  0  0  0  0
   -3.8720    0.4994   -2.1267 H   0  0  0  0  0
   -3.4345   -1.2070   -1.9574 H   0  0  0  0  0
   -1.0603   -0.9318    1.6349 H   0  0  0  0  0
   -1.8786    0.6384    1.6914 H   0  0  0  0  0
    1.0837    1.6142   -3.5562 H   0  0  0  0  0
    3.3263    4.9081   -2.2110 H   0  0  0  0  0
    4.7792    5.9158   -3.9382 H   0  0  0  0  0
    5.4731    4.5869   -5.9169 H   0  0  0  0  0
    4.7411    2.2407   -6.1521 H   0  0  0  0  0
    2.4285   -0.5721   -1.4889 H   0  0  0  0  0
    3.1515   -1.5145   -0.1946 H   0  0  0  0  0
    4.9339   -0.7893   -1.7446 H   0  0  0  0  0
    4.4841    0.9052   -1.5572 H   0  0  0  0  0
    5.5809    1.0702    1.8461 H   0  0  0  0  0
    4.8229    1.9860    0.5351 H   0  0  0  0  0
    3.5812   -0.3840    2.0672 H   0  0  0  0  0
    3.1202    1.3210    2.2382 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205621

>  <PubChem CID>
1350471

>  <Formula>
C20H21ClN2O3S

>  <Molecular Weight>
404.909000

>  <IUPAC Name>
2-chloro-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)N4CCOCC4

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3Cl)C(=O)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O3S/c21-15-7-3-1-5-13(15)18(24)22-19-17(14-6-2-4-8-16(14)27-19)20(25)23-9-11-26-12-10-23/h1,3,5,7H,2,4,6,8-12H2,(H,22,24)

>  <InChI Key>
ATXDAVMXQDOABZ-UHFFFAOYSA-N

