
 CHEMBL325386

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.5171   -1.6093   -1.7737 C   0  0  0  0  0
    0.6617   -0.7688   -0.5098 C   0  0  0  0  0
    1.8369    0.1155   -0.5527 N   0  0  0  0  0
    1.7212    1.1326   -1.6110 C   0  0  0  0  0
    2.4550    2.3388   -1.0640 C   0  0  0  0  0
    2.0492    2.3174    0.3934 C   0  0  0  0  0
    2.0249    0.8260    0.7433 C   0  0  0  0  0
    3.3596    0.4200    1.4239 C   0  0  0  0  0
    3.4486   -0.9896    1.8063 N   0  0  0  0  0
    3.8933   -1.9225    0.7924 C   0  0  0  0  0
    4.8307   -3.2761    1.5238 S   0  0  0  0  0
    3.6023   -3.7645    2.7122 C   0  0  0  0  0
    3.5680   -5.1045    3.1220 C   0  0  0  0  0
    2.6177   -5.5406    4.0478 C   0  0  0  0  0
    1.6997   -4.6397    4.5798 C   0  0  0  0  0
    1.7344   -3.3017    4.1871 C   0  0  0  0  0
    2.6819   -2.8575    3.2501 C   0  0  0  0  0
    2.6973   -1.4099    2.9000 C   0  0  0  0  0
    2.0501   -0.6258    3.5937 O   0  0  0  0  0
   -0.3190   -2.3079   -1.6630 H   0  0  0  0  0
    1.4220   -2.1955   -1.9646 H   0  0  0  0  0
    0.3144   -0.9899   -2.6531 H   0  0  0  0  0
    0.7587   -1.4606    0.3356 H   0  0  0  0  0
   -0.2589   -0.1944   -0.3452 H   0  0  0  0  0
    0.6757    1.4070   -1.8017 H   0  0  0  0  0
    2.1657    0.7844   -2.5486 H   0  0  0  0  0
    3.5397    2.2148   -1.1642 H   0  0  0  0  0
    2.1641    3.2677   -1.5626 H   0  0  0  0  0
    2.7232    2.9100    1.0190 H   0  0  0  0  0
    1.0390    2.7347    0.4947 H   0  0  0  0  0
    1.1960    0.6414    1.4380 H   0  0  0  0  0
    3.4759    1.0152    2.3389 H   0  0  0  0  0
    4.2216    0.6642    0.7900 H   0  0  0  0  0
    4.5456   -1.4139    0.0765 H   0  0  0  0  0
    3.0276   -2.3262    0.2605 H   0  0  0  0  0
    4.2806   -5.8219    2.7199 H   0  0  0  0  0
    2.5983   -6.5831    4.3561 H   0  0  0  0  0
    0.9626   -4.9733    5.3061 H   0  0  0  0  0
    1.0232   -2.6003    4.6199 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  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 18 19  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL325386

>  <PubChem CID>
14975969

>  <Formula>
C15H20N2OS

>  <Molecular Weight>
276.398000

>  <IUPAC Name>
3-[(1-ethylpyrrolidin-2-yl)methyl]-2H-1,3-benzothiazin-4-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCCC1CN2CSC3=CC=CC=C3C2=O

>  <Isomeric SMILES>
CCN1CCCC1CN2CSC3=CC=CC=C3C2=O

>  <InChI Std. ID>
InChI=1S/C15H20N2OS/c1-2-16-9-5-6-12(16)10-17-11-19-14-8-4-3-7-13(14)15(17)18/h3-4,7-8,12H,2,5-6,9-11H2,1H3

>  <InChI Key>
AAEQTHDVHJEWMZ-UHFFFAOYSA-N

