
 RS57639

 64 67  0  0  0  0  0  0  0  0999 V2000
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    5.5924    2.0570   -0.2368 O   0  0  0  0  0
    4.8378    2.2115    0.8975 C   0  0  0  0  0
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    4.7406   -0.3123    1.1616 C   0  0  0  0  0
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    2.7069   -3.1711   -3.5403 N   0  0  0  0  0
    3.9257   -3.7979   -2.9980 C   0  0  0  0  0
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    2.5705    2.6027    4.7940 Cl  0  0  0  0  0
    3.4723    4.9219    3.0329 N   0  0  0  0  0
    5.5992    2.4537   -2.2422 H   0  0  0  0  0
    5.6767    3.8899   -1.2136 H   0  0  0  0  0
    4.1279    2.9888   -1.4163 H   0  0  0  0  0
    4.8349    4.3733    0.8614 H   0  0  0  0  0
    3.4487    0.3227    3.3775 H   0  0  0  0  0
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    5.2345   -1.4773   -1.7925 H   0  0  0  0  0
    3.3907   -2.7784    0.2802 H   0  0  0  0  0
    2.3007   -0.8698   -1.0189 H   0  0  0  0  0
    1.5147   -2.4267   -1.1064 H   0  0  0  0  0
    1.6382   -1.3422   -3.3446 H   0  0  0  0  0
    3.3572   -1.2047   -3.2257 H   0  0  0  0  0
    4.0688   -4.7911   -3.4413 H   0  0  0  0  0
    4.7939   -3.2125   -3.3265 H   0  0  0  0  0
    3.1888   -4.6491   -1.1501 H   0  0  0  0  0
    4.9051   -4.3077   -1.1386 H   0  0  0  0  0
    1.3425   -4.3136   -2.3626 H   0  0  0  0  0
    1.7997   -5.0240   -3.9025 H   0  0  0  0  0
    0.4195   -3.3739   -5.1298 H   0  0  0  0  0
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    4.1040    5.6647    2.7549 H   0  0  0  0  0
    3.2321    4.9648    4.0224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
RS57639

>  <PubChem CID>
5311417

>  <Formula>
C25H31ClN2O5

>  <Molecular Weight>
474.982000

>  <IUPAC Name>
[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCC2CCN(CC2)CCCC3=CC4=C(C=C3)OCCO4)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCC2CCN(CC2)CCCC3=CC4=C(C=C3)OCCO4)Cl)N

>  <InChI Std. ID>
InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3

>  <InChI Key>
AJVNZBQUOHOEQO-UHFFFAOYSA-N

