
 CHEMBL15499

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.2435    0.6729   -0.8299 C   0  0  0  0  0
    1.6767    0.9922   -1.2651 C   0  0  0  0  0
    2.4941   -0.2920   -1.5716 C   0  0  0  0  0
    2.0998   -0.9694   -2.8275 N   0  0  0  0  0
    2.1280    0.0048   -3.9385 C   0  0  0  0  0
    1.2971    1.2850   -3.6480 C   0  0  0  0  0
    1.6922    1.9520   -2.3902 N   0  0  0  0  0
    1.4468    2.2809   -4.7992 C   0  0  0  0  0
    2.9894   -2.1220   -3.0728 C   0  0  0  0  0
    2.5734   -2.9907   -4.2728 C   0  0  0  0  0
    3.4880   -4.1838   -4.4423 C   0  0  0  0  0
    4.6801   -4.0589   -5.1718 C   0  0  0  0  0
    5.5045   -5.1660   -5.3006 C   0  0  0  0  0
    5.1756   -6.3898   -4.7201 C   0  0  0  0  0
    4.0039   -6.5302   -3.9900 C   0  0  0  0  0
    3.1621   -5.4204   -3.8515 C   0  0  0  0  0
    6.1400   -7.3872   -4.9668 N   0  0  0  0  0
    7.2253   -6.9806   -5.7288 C   0  0  0  0  0
    8.1850   -7.6537   -6.0749 O   0  0  0  0  0
    7.0449   -5.2702   -6.1641 S   0  0  0  0  0
    6.0131   -8.7334   -4.4673 C   0  0  0  0  0
   -0.3158    1.5934   -0.6283 H   0  0  0  0  0
    0.2509    0.0854    0.0948 H   0  0  0  0  0
   -0.3076    0.0980   -1.5804 H   0  0  0  0  0
    2.1587    1.4943   -0.4165 H   0  0  0  0  0
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    3.5574   -0.0173   -1.6179 H   0  0  0  0  0
    3.1657    0.2875   -4.1633 H   0  0  0  0  0
    1.7107   -0.4551   -4.8412 H   0  0  0  0  0
    0.2357    1.0142   -3.5903 H   0  0  0  0  0
    2.6495    2.2872   -2.4997 H   0  0  0  0  0
    2.4887    2.5953   -4.9278 H   0  0  0  0  0
    0.8409    3.1768   -4.6247 H   0  0  0  0  0
    1.1125    1.8332   -5.7414 H   0  0  0  0  0
    2.9803   -2.7627   -2.1804 H   0  0  0  0  0
    4.0267   -1.7838   -3.2006 H   0  0  0  0  0
    2.5944   -2.4143   -5.2050 H   0  0  0  0  0
    1.5386   -3.3348   -4.1500 H   0  0  0  0  0
    4.9567   -3.1148   -5.6326 H   0  0  0  0  0
    3.7275   -7.4717   -3.5282 H   0  0  0  0  0
    2.2416   -5.5229   -3.2785 H   0  0  0  0  0
    5.0978   -9.1831   -4.8638 H   0  0  0  0  0
    5.9756   -8.7124   -3.3740 H   0  0  0  0  0
    6.8648   -9.3467   -4.7754 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  7  1  0  0  0
  2  3  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  5  1  0  0  0
  4  9  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  8  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
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 11 16  1  0  0  0
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 18 19  2  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL15499

>  <PubChem CID>
44270248

>  <Formula>
C16H23N3OS

>  <Molecular Weight>
305.440000

>  <IUPAC Name>
6-[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CC(N1)C)CCC2=CC3=C(C=C2)N(C(=O)S3)C

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CCC2=CC3=C(C=C2)N(C(=O)S3)C

>  <InChI Std. ID>
InChI=1S/C16H23N3OS/c1-11-9-19(10-12(2)17-11)7-6-13-4-5-14-15(8-13)21-16(20)18(14)3/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3/t11-,12+

>  <InChI Key>
JJZCOPQZNMJSKH-TXEJJXNPSA-N

