
 CHEMBL543212

 44 44  0  0  0  0  0  0  0  0999 V2000
    1.2133   -0.5211    0.7095 C   0  0  0  0  0
    2.7084   -0.5280    0.3999 C   0  0  0  0  0
    3.1992    0.8782    0.0102 C   0  0  0  0  0
    4.6583    0.9250   -0.2635 N   0  0  0  0  0
    5.0651    0.1422   -1.4663 C   0  0  0  0  0
    4.5608    0.7187   -2.8074 C   0  0  0  0  0
    5.0426   -0.1276   -3.9818 C   0  0  0  0  0
    5.1288    2.3366   -0.2582 C   0  0  0  0  0
    6.6517    2.4726   -0.4460 C   0  0  0  0  0
    7.1029    3.9148   -0.4188 C   0  0  0  0  0
    7.6231    4.5371   -1.5595 C   0  0  0  0  0
    8.0607    5.8670   -1.5561 C   0  0  0  0  0
    7.9949    6.6239   -0.3842 C   0  0  0  0  0
    7.4722    6.0222    0.7800 C   0  0  0  0  0
    7.0265    4.6824    0.7626 C   0  0  0  0  0
    8.4258    7.9022   -0.3732 O   0  0  0  0  0
    8.5389    6.3284   -2.7666 N   0  0  0  0  0
    8.4769    5.3584   -3.7349 C   0  0  0  0  0
    8.8358    5.5202   -4.8873 O   0  0  0  0  0
    7.8490    3.9651   -3.1030 S   0  0  0  0  0
   -2.1765   -1.6863   -2.2791 Br  0  0  0  0  0
    0.8886   -1.5424    0.9995 H   0  0  0  0  0
    0.6391   -0.2100   -0.1899 H   0  0  0  0  0
    0.9902    0.1753    1.5450 H   0  0  0  0  0
    3.2658   -0.8746    1.2973 H   0  0  0  0  0
    2.8605   -1.2552   -0.4209 H   0  0  0  0  0
    2.9673    1.5384    0.8760 H   0  0  0  0  0
    2.6199    1.2659   -0.8540 H   0  0  0  0  0
    4.7319   -0.9081   -1.3731 H   0  0  0  0  0
    6.1692    0.0504   -1.4921 H   0  0  0  0  0
    4.9398    1.7507   -2.9563 H   0  0  0  0  0
    3.4526    0.7351   -2.8317 H   0  0  0  0  0
    6.1527   -0.1428   -4.0168 H   0  0  0  0  0
    4.6639    0.3051   -4.9321 H   0  0  0  0  0
    4.6644   -1.1681   -3.8901 H   0  0  0  0  0
    4.8721    2.7950    0.7222 H   0  0  0  0  0
    4.6044    2.9242   -1.0435 H   0  0  0  0  0
    6.9303    2.0454   -1.4255 H   0  0  0  0  0
    7.1935    1.9040    0.3408 H   0  0  0  0  0
    7.4121    6.5903    1.7001 H   0  0  0  0  0
    6.6356    4.2434    1.6721 H   0  0  0  0  0
    8.3985    8.4409    0.4302 H   0  0  0  0  0
    8.9009    7.2941   -2.9313 H   0  0  0  0  0
   -0.8169   -1.3083   -2.8668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543212

>  <PubChem CID>
13506604

>  <Formula>
C15H23BrN2O2S

>  <Molecular Weight>
375.325000

>  <IUPAC Name>
7-[2-(dipropylamino)ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)CCC1=C2C(=C(C=C1)O)NC(=O)S2.Br

>  <Isomeric SMILES>
CCCN(CCC)CCC1=C2C(=C(C=C1)O)NC(=O)S2.Br

>  <InChI Std. ID>
InChI=1S/C15H22N2O2S.BrH/c1-3-8-17(9-4-2)10-7-11-5-6-12(18)13-14(11)20-15(19)16-13;/h5-6,18H,3-4,7-10H2,1-2H3,(H,16,19);1H

>  <InChI Key>
DDFVXKQYRGIMGR-UHFFFAOYSA-N

