
 CHEMBL2431040

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.1969    2.9194    4.8195 C   0  0  0  0  0
    1.1421    3.4471    3.5408 O   0  0  0  0  0
    2.1624    3.7534    2.6857 C   0  0  0  0  0
    3.5182    3.5531    3.0154 C   0  0  0  0  0
    4.5310    3.8808    2.1142 C   0  0  0  0  0
    4.2271    4.4210    0.8479 C   0  0  0  0  0
    2.8741    4.6269    0.5029 C   0  0  0  0  0
    2.5301    5.1654   -0.7543 C   0  0  0  0  0
    1.1924    5.3697   -1.0954 C   0  0  0  0  0
    0.1807    5.0429   -0.1948 C   0  0  0  0  0
    0.4975    4.5087    1.0548 C   0  0  0  0  0
    1.8421    4.2933    1.4213 C   0  0  0  0  0
    5.1892    4.7562   -0.0625 O   0  0  0  0  0
    6.5682    4.6551    0.0337 C   0  0  0  0  0
    7.1867    6.0416   -0.1334 C   0  0  0  0  0
    8.6496    5.9538   -0.0690 N   0  0  0  0  0
    9.2607    7.2812   -0.2014 C   0  0  0  0  0
   10.7830    7.1670   -0.0778 C   0  0  0  0  0
   11.4638    8.5352   -0.2114 C   0  0  0  0  0
   12.9871    8.3918   -0.0925 C   0  0  0  0  0
   13.6538    9.6782   -0.2326 N   0  0  0  0  0
   13.5678   10.7188    0.6215 C   0  0  0  0  0
   12.8701   10.7212    1.6245 O   0  0  0  0  0
   14.4157   11.8789    0.1517 C   0  0  0  0  0
   15.6202   12.3833    0.9625 C   0  0  0  0  0
   16.8117   11.6124    0.3703 C   0  0  0  0  0
   16.4457   11.5227   -1.1189 C   0  0  0  0  0
   15.0444   11.2487   -0.9869 N   0  0  0  0  0
   14.5554   10.0024   -1.1676 C   0  0  0  0  0
   15.0020    9.2072   -1.9831 O   0  0  0  0  0
    2.4142   -0.2450    3.2093 Cl  0  0  0  0  0
    0.7079    3.6272    5.5197 H   0  0  0  0  0
    2.2124    2.7180    5.1966 H   0  0  0  0  0
    0.6317    1.9651    4.8371 H   0  0  0  0  0
    3.8203    3.1447    3.9642 H   0  0  0  0  0
    5.5438    3.7027    2.4315 H   0  0  0  0  0
    3.2941    5.4294   -1.4750 H   0  0  0  0  0
    0.9395    5.7838   -2.0630 H   0  0  0  0  0
   -0.8548    5.2042   -0.4658 H   0  0  0  0  0
   -0.3105    4.2648    1.7333 H   0  0  0  0  0
    6.9255    3.9921   -0.7827 H   0  0  0  0  0
    6.9218    4.2254    0.9857 H   0  0  0  0  0
    6.8122    6.6950    0.6859 H   0  0  0  0  0
    6.8690    6.4691   -1.1116 H   0  0  0  0  0
    8.9862    5.3486   -0.8553 H   0  0  0  0  0
    8.8852    7.9505    0.6048 H   0  0  0  0  0
    9.0010    7.7238   -1.1899 H   0  0  0  0  0
   11.1623    6.4909   -0.8755 H   0  0  0  0  0
   11.0323    6.7255    0.9123 H   0  0  0  0  0
   11.0819    9.2101    0.5837 H   0  0  0  0  0
   11.2177    8.9764   -1.2022 H   0  0  0  0  0
   13.3329    7.6943   -0.8866 H   0  0  0  0  0
   13.2550    7.9490    0.8915 H   0  0  0  0  0
   13.7380   12.7182   -0.1199 H   0  0  0  0  0
   15.7879   13.4388    0.6488 H   0  0  0  0  0
   15.5025   12.3731    2.0661 H   0  0  0  0  0
   17.8090   12.0522    0.5833 H   0  0  0  0  0
   16.7807   10.5811    0.7908 H   0  0  0  0  0
   16.5786   12.5034   -1.6265 H   0  0  0  0  0
   17.0334   10.7275   -1.6281 H   0  0  0  0  0
    2.3941   -1.0488    2.0930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431040

>  <PubChem CID>
72711938

>  <Formula>
C23H30ClN3O4

>  <Molecular Weight>
447.960000

>  <IUPAC Name>
2-[4-[2-(4-methoxynaphthalen-1-yl)oxyethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C2=CC=CC=C21)OCCNCCCCN3C(=O)C4CCCN4C3=O.Cl

>  <Isomeric SMILES>
COC1=CC=C(C2=CC=CC=C21)OCCNCCCCN3C(=O)C4CCCN4C3=O.Cl

>  <InChI Std. ID>
InChI=1S/C23H29N3O4.ClH/c1-29-20-10-11-21(18-8-3-2-7-17(18)20)30-16-13-24-12-4-5-14-26-22(27)19-9-6-15-25(19)23(26)28;/h2-3,7-8,10-11,19,24H,4-6,9,12-16H2,1H3;1H

>  <InChI Key>
FTTPDSPOIZYHBW-UHFFFAOYSA-N

