
 CHEMBL2431041

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.5422   -2.2778   -2.0410 C   0  0  0  0  0
    0.1152   -2.3222   -1.4649 C   0  0  0  0  0
    0.0509   -1.0950   -0.5406 C   0  0  0  0  0
    0.3498   -1.1925    0.9376 C   0  0  0  0  0
   -0.3391   -1.7877    1.7516 O   0  0  0  0  0
    1.4535   -0.4842    1.2577 N   0  0  0  0  0
    1.9599    0.0028    0.1177 C   0  0  0  0  0
    3.0543    0.5436    0.0382 O   0  0  0  0  0
    1.2063   -0.3325   -0.9522 N   0  0  0  0  0
    1.8000   -0.7703   -2.1803 C   0  0  0  0  0
    2.0372   -0.3461    2.5859 C   0  0  0  0  0
    2.4617   -1.7116    3.1449 C   0  0  0  0  0
    3.0940   -1.5805    4.5362 C   0  0  0  0  0
    3.4762   -2.9598    5.0830 C   0  0  0  0  0
    4.0722   -2.8389    6.4184 N   0  0  0  0  0
    4.3853   -4.1685    6.9553 C   0  0  0  0  0
    4.9927   -4.0569    8.3508 C   0  0  0  0  0
    5.2699   -5.3257    8.8220 O   0  0  0  0  0
    5.8284   -5.6193   10.0272 C   0  0  0  0  0
    6.1864   -4.6153   10.9527 C   0  0  0  0  0
    6.7610   -4.9579   12.1805 C   0  0  0  0  0
    6.9874   -6.2970   12.5054 C   0  0  0  0  0
    6.6379   -7.3058   11.5987 C   0  0  0  0  0
    6.0562   -6.9660   10.3559 C   0  0  0  0  0
    5.7182   -7.9507    9.4769 N   0  0  0  0  0
    5.9250   -9.2648    9.7610 C   0  0  0  0  0
    6.4977   -9.6390   10.9788 C   0  0  0  0  0
    6.8559   -8.6558   11.9021 C   0  0  0  0  0
    5.4825    0.3612   -3.5269 Cl  0  0  0  0  0
    2.2302   -2.6674   -1.2560 H   0  0  0  0  0
    1.6931   -2.8678   -2.9695 H   0  0  0  0  0
   -0.2268   -3.2828   -1.0253 H   0  0  0  0  0
   -0.5429   -2.0931   -2.3334 H   0  0  0  0  0
   -0.9087   -0.5474   -0.6660 H   0  0  0  0  0
    1.2283   -0.3431   -3.0330 H   0  0  0  0  0
    2.8848   -0.5518   -2.2781 H   0  0  0  0  0
    1.2957    0.1319    3.2623 H   0  0  0  0  0
    2.9340    0.3102    2.5437 H   0  0  0  0  0
    3.1950   -2.1755    2.4489 H   0  0  0  0  0
    1.5765   -2.3765    3.2212 H   0  0  0  0  0
    2.3681   -1.1044    5.2315 H   0  0  0  0  0
    4.0014   -0.9405    4.4719 H   0  0  0  0  0
    4.1970   -3.4461    4.3867 H   0  0  0  0  0
    2.5558   -3.5835    5.1417 H   0  0  0  0  0
    4.9596   -2.2874    6.3409 H   0  0  0  0  0
    5.1073   -4.6919    6.2879 H   0  0  0  0  0
    3.4544   -4.7748    7.0254 H   0  0  0  0  0
    4.2690   -3.5511    9.0274 H   0  0  0  0  0
    5.9320   -3.4638    8.2958 H   0  0  0  0  0
    6.0242   -3.5695   10.7302 H   0  0  0  0  0
    7.0324   -4.1808   12.8834 H   0  0  0  0  0
    7.4341   -6.5455   13.4607 H   0  0  0  0  0
    5.6445  -10.0210    9.0401 H   0  0  0  0  0
    6.6624  -10.6847   11.2045 H   0  0  0  0  0
    7.3004   -8.9457   12.8468 H   0  0  0  0  0
    5.4156   -0.8773   -2.9313 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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 12 40  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
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 20 50  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431041

>  <PubChem CID>
72712134

>  <Formula>
C21H27ClN4O3

>  <Molecular Weight>
418.922000

>  <IUPAC Name>
2-[4-(2-quinolin-8-yloxyethylamino)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>
C1CC2C(=O)N(C(=O)N2C1)CCCCNCCOC3=CC=CC4=C3N=CC=C4.Cl

>  <Isomeric SMILES>
C1CC2C(=O)N(C(=O)N2C1)CCCCNCCOC3=CC=CC4=C3N=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C21H26N4O3.ClH/c26-20-17-8-5-14-24(17)21(27)25(20)13-2-1-10-22-12-15-28-18-9-3-6-16-7-4-11-23-19(16)18;/h3-4,6-7,9,11,17,22H,1-2,5,8,10,12-15H2;1H

>  <InChI Key>
FHNANKMZHPFQCO-UHFFFAOYSA-N

