
 CHEMBL31533

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.9099    1.7581   -2.5105 C   0  0  0  0  0
    0.9530    0.7850   -1.3272 N   0  0  0  0  0
   -0.3320    0.9551   -0.5099 C   0  0  0  0  0
    0.9547   -0.6787   -1.8443 C   0  0  0  0  0
    2.1005   -1.0055   -2.8063 C   0  0  0  0  0
    2.0299   -2.4457   -3.3368 C   0  0  0  0  0
    0.7815   -2.7117   -4.1833 C   0  0  0  0  0
    0.8251   -4.0923   -4.8450 C   0  0  0  0  0
   -0.4367   -4.3818   -5.6522 C   0  0  0  0  0
   -0.6101   -3.3812   -6.6453 O   0  0  0  0  0
    2.1961    1.0405   -0.4454 C   0  0  0  0  0
    2.2159    2.4314    0.1942 C   0  0  0  0  0
    3.5186    2.7130    0.9495 C   0  0  0  0  0
    4.7455    2.5911    0.1795 N   0  0  0  0  0
    4.9213    2.9456   -1.1324 C   0  0  0  0  0
    4.0795    3.2738   -1.9464 O   0  0  0  0  0
    6.3422    2.7694   -1.4307 C   0  0  0  0  0
    7.0373    2.9390   -2.6113 C   0  0  0  0  0
    8.4053    2.6481   -2.5916 C   0  0  0  0  0
    9.0356    2.2039   -1.4100 C   0  0  0  0  0
    8.3094    2.0425   -0.2263 C   0  0  0  0  0
    6.9608    2.3327   -0.2730 C   0  0  0  0  0
    5.9371    2.2408    0.7642 C   0  0  0  0  0
    6.1411    1.8962    1.9112 O   0  0  0  0  0
    1.8949    1.7861   -2.9821 H   0  0  0  0  0
    0.6377    2.7512   -2.1442 H   0  0  0  0  0
    0.1493    1.4073   -3.2143 H   0  0  0  0  0
   -0.4319    2.0011   -0.2106 H   0  0  0  0  0
   -0.2700    0.3031    0.3662 H   0  0  0  0  0
   -1.1827    0.6748   -1.1386 H   0  0  0  0  0
   -0.0125   -0.8233   -2.3362 H   0  0  0  0  0
    0.9947   -1.3268   -0.9606 H   0  0  0  0  0
    3.0653   -0.8855   -2.3027 H   0  0  0  0  0
    2.0989   -0.3253   -3.6643 H   0  0  0  0  0
    2.0677   -3.1515   -2.4985 H   0  0  0  0  0
    2.9238   -2.6284   -3.9465 H   0  0  0  0  0
    0.6960   -1.9345   -4.9520 H   0  0  0  0  0
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    0.9519   -4.8699   -4.0832 H   0  0  0  0  0
    1.6946   -4.1355   -5.5120 H   0  0  0  0  0
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   -0.3539   -5.3563   -6.1436 H   0  0  0  0  0
   -1.3251   -3.6837   -7.2335 H   0  0  0  0  0
    3.0668    0.8924   -1.0876 H   0  0  0  0  0
    2.2017    0.2647    0.3291 H   0  0  0  0  0
    1.3954    2.5239    0.9147 H   0  0  0  0  0
    2.0593    3.2158   -0.5511 H   0  0  0  0  0
    3.5854    2.0531    1.8226 H   0  0  0  0  0
    3.4903    3.7403    1.3328 H   0  0  0  0  0
    6.5452    3.2788   -3.5167 H   0  0  0  0  0
    8.9963    2.7640   -3.4995 H   0  0  0  0  0
   10.1024    1.9832   -1.4225 H   0  0  0  0  0
    8.7829    1.6992    0.6883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 11  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL31533

>  <PubChem CID>
44279153

>  <Formula>
C19H29N2O3+

>  <Molecular Weight>
333.452000

>  <IUPAC Name>
3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)-dimethylazanium

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(CCCCCCO)CCCN1C(=O)C2=CC=CC=C2C1=O

>  <Isomeric SMILES>
C[N+](C)(CCCCCCO)CCCN1C(=O)C2=CC=CC=C2C1=O

>  <InChI Std. ID>
InChI=1S/C19H29N2O3/c1-21(2,13-7-3-4-8-15-22)14-9-12-20-18(23)16-10-5-6-11-17(16)19(20)24/h5-6,10-11,22H,3-4,7-9,12-15H2,1-2H3/q+1

>  <InChI Key>
AANUETUASYUMLM-UHFFFAOYSA-N

