
 CHEMBL9212

 63 66  0  0  0  0  0  0  0  0999 V2000
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    9.3701    0.0260   -2.6990 H   0  0  0  0  0
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   13.9575    0.3700   -1.9082 H   0  0  0  0  0
   13.8064    1.2948   -3.4231 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9212

>  <PubChem CID>
10647372

>  <Formula>
C25H30N2O6

>  <Molecular Weight>
454.523000

>  <IUPAC Name>
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCN(CC)C(=O)CN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C25H30N2O6/c1-4-26(5-2)22(28)14-27-13-19(17-8-11-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-6-9-18(31-3)10-7-16/h6-12,19,23-24H,4-5,13-15H2,1-3H3,(H,29,30)/t19-,23-,24+/m0/s1

>  <InChI Key>
CSMRGHZZEGLTNF-WDJPJFJCSA-N

