
 CHEMBL17231

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.9046    1.2627    1.1833 C   0  0  0  0  0
    2.4173    1.4362    1.1445 C   0  0  0  0  0
    2.9703    1.1425   -0.2552 C   0  0  0  0  0
    4.4441    1.1500   -0.3037 N   0  0  0  0  0
    4.9380    0.3864   -1.4664 C   0  0  0  0  0
    4.5316    0.9146   -2.8485 C   0  0  0  0  0
    5.2255    0.1373   -3.9584 C   0  0  0  0  0
    5.0001    2.5179   -0.2091 C   0  0  0  0  0
    6.5402    2.5549   -0.1602 C   0  0  0  0  0
    7.1046    3.9281    0.1136 C   0  0  0  0  0
    7.3043    4.8712   -0.8926 C   0  0  0  0  0
    7.8877    6.1053   -0.6058 C   0  0  0  0  0
    8.2780    6.4470    0.6769 C   0  0  0  0  0
    8.0666    5.5341    1.7044 C   0  0  0  0  0
    7.4819    4.2858    1.4229 C   0  0  0  0  0
    8.8622    7.6584    0.8976 O   0  0  0  0  0
    8.0443    6.9223   -1.7249 N   0  0  0  0  0
    7.6101    6.3983   -2.9122 C   0  0  0  0  0
    7.6574    6.9397   -4.0036 O   0  0  0  0  0
    6.9527    4.7766   -2.6341 S   0  0  0  0  0
    0.5228    1.4823    2.1851 H   0  0  0  0  0
    0.6208    0.2357    0.9308 H   0  0  0  0  0
    0.4141    1.9383    0.4756 H   0  0  0  0  0
    2.8721    0.7583    1.8770 H   0  0  0  0  0
    2.6553    2.4595    1.4526 H   0  0  0  0  0
    2.5489    1.8500   -0.9803 H   0  0  0  0  0
    2.6072    0.1457   -0.5388 H   0  0  0  0  0
    4.5828   -0.6489   -1.3706 H   0  0  0  0  0
    6.0282    0.2916   -1.4097 H   0  0  0  0  0
    4.7861    1.9734   -2.9584 H   0  0  0  0  0
    3.4476    0.8233   -2.9823 H   0  0  0  0  0
    6.3071    0.3065   -3.9316 H   0  0  0  0  0
    4.8568    0.4621   -4.9368 H   0  0  0  0  0
    5.0426   -0.9378   -3.8643 H   0  0  0  0  0
    4.6405    2.9835    0.7160 H   0  0  0  0  0
    4.6318    3.1474   -1.0277 H   0  0  0  0  0
    6.9739    2.1907   -1.0983 H   0  0  0  0  0
    6.8958    1.8636    0.6158 H   0  0  0  0  0
    8.3541    5.7614    2.7266 H   0  0  0  0  0
    7.3365    3.5796    2.2401 H   0  0  0  0  0
    9.1146    7.7173    1.8341 H   0  0  0  0  0
    8.4625    7.8397   -1.6635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  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 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL17231

>  <PubChem CID>
13506603

>  <Formula>
C15H22N2O2S

>  <Molecular Weight>
294.413000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C15H22N2O2S/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)

>  <InChI Key>
CFSNGNNMGHLIPH-UHFFFAOYSA-N

