
 BDBM50359423

 50 53  0  0  0  0  0  0  0  0999 V2000
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    3.4527    2.0453   -1.4053 O   0  0  0  0  0
    1.1245    1.7576   -1.5514 N   0  0  0  0  0
    0.4354    3.0166   -1.6402 C   0  0  0  0  0
    3.5130   -0.9276   -1.2581 C   0  0  0  0  0
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    5.0492   -2.1171    0.4035 C   0  0  0  0  0
    4.9624   -3.5093   -0.2331 C   0  0  0  0  0
    3.8995   -4.3121    0.3601 N   0  0  0  0  0
    3.7372   -5.5889   -0.3460 C   0  0  0  0  0
    2.5357   -6.3566    0.1705 C   0  0  0  0  0
    1.3109   -5.8016   -0.0454 N   0  0  0  0  0
    0.2219   -6.4623    0.3938 C   0  0  0  0  0
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   -2.2019   -6.5727    0.6205 C   0  0  0  0  0
   -2.1088   -7.7981    1.2702 C   0  0  0  0  0
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    2.7059   -7.5679    0.8294 C   0  0  0  0  0
    0.5776   -1.7099   -1.4178 O   0  0  0  0  0
   -1.7431    3.2183   -1.8636 H   0  0  0  0  0
   -1.2003    2.7500   -0.2483 H   0  0  0  0  0
   -1.4938    0.9764   -2.6850 H   0  0  0  0  0
   -1.7816    0.5820   -0.9644 H   0  0  0  0  0
    0.8531    3.7398   -0.9349 H   0  0  0  0  0
    0.5411    3.3958   -2.6616 H   0  0  0  0  0
    4.3745   -0.4186   -1.7066 H   0  0  0  0  0
    3.3417   -1.8408   -1.8353 H   0  0  0  0  0
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    3.5784   -5.4192   -1.4184 H   0  0  0  0  0
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   -3.0070   -8.3108    1.6047 H   0  0  0  0  0
   -0.7899   -9.3221    2.0025 H   0  0  0  0  0
    1.6973   -9.1981    1.7882 H   0  0  0  0  0
    3.6954   -7.9792    0.9988 H   0  0  0  0  0
    1.3454   -2.2923   -1.3237 H   0  0  0  0  0
  1  9  1  0  0  0
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  9 32  1  0  0  0
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M  END

>  <Chemical Name>
BDBM50359423

>  <PubChem CID>
91143227

>  <Formula>
C20H24N4O2

>  <Molecular Weight>
352.438000

>  <IUPAC Name>
1-hydroxy-2-[4-(quinolin-2-ylmethylamino)butyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(N(C(=O)N2C1)CCCCNCC3=NC4=CC=CC=C4C=C3)O

>  <Isomeric SMILES>
C1CC2=C(N(C(=O)N2C1)CCCCNCC3=NC4=CC=CC=C4C=C3)O

>  <InChI Std. ID>
InChI=1S/C20H24N4O2/c25-19-18-8-5-13-23(18)20(26)24(19)12-4-3-11-21-14-16-10-9-15-6-1-2-7-17(15)22-16/h1-2,6-7,9-10,21,25H,3-5,8,11-14H2

>  <InChI Key>
DSMQQQLBFHYIQT-UHFFFAOYSA-N

