
 CHEMBL323789

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.5398   -2.4836    4.0441 C   0  0  0  0  0
    4.0732   -1.9994    2.6783 C   0  0  0  0  0
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    3.7781    2.5161    2.1334 C   0  0  0  0  0
    3.1239    3.8336    1.6731 C   0  0  0  0  0
    2.6346    4.6935    2.7655 N   0  0  0  0  0
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    5.8772    1.8998    0.8425 C   0  0  0  0  0
    6.3572    3.3108    0.4408 C   0  0  0  0  0
    6.6297    4.2122    1.6495 C   0  0  0  0  0
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    4.2685   -3.5326    4.1918 H   0  0  0  0  0
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    2.9854   -2.1091    2.6084 H   0  0  0  0  0
    4.5103   -2.6302    1.8962 H   0  0  0  0  0
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    4.0819    0.0675    3.2752 H   0  0  0  0  0
    4.5583    2.6811    2.8846 H   0  0  0  0  0
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    2.2737    3.5872    1.0241 H   0  0  0  0  0
    3.8236    4.3828    1.0382 H   0  0  0  0  0
    4.4593    4.8082    3.8404 H   0  0  0  0  0
    3.2610    3.7221    4.5660 H   0  0  0  0  0
    3.6688    6.1835    5.4952 H   0  0  0  0  0
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    3.3203    6.3920    1.7112 H   0  0  0  0  0
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   -1.8558    7.7891   -2.3309 H   0  0  0  0  0
    0.5442    9.0840    4.5391 H   0  0  0  0  0
    2.2142    7.0589    7.1834 H   0  0  0  0  0
   -1.0771    3.5004    6.0014 H   0  0  0  0  0
    0.7951    3.9727    4.4731 H   0  0  0  0  0
   -1.8580    6.6351    9.3485 H   0  0  0  0  0
   -0.8974    5.4421   10.2621 H   0  0  0  0  0
    6.1872    1.2168    0.0432 H   0  0  0  0  0
    6.3798    1.5712    1.7585 H   0  0  0  0  0
    5.6181    3.7893   -0.2123 H   0  0  0  0  0
    7.2013    3.6879    2.4221 H   0  0  0  0  0
    5.7088    4.5704    2.1022 H   0  0  0  0  0
    7.1938    5.1056    1.3614 H   0  0  0  0  0
    8.4505    2.7219    0.2451 H   0  0  0  0  0
    8.0277    4.1925   -0.6491 H   0  0  0  0  0
    7.5262    2.6153   -1.2668 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL323789

>  <PubChem CID>
10230835

>  <Formula>
C28H38N2O7S

>  <Molecular Weight>
546.679000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[2-methylpropyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCS(=O)(=O)N(CCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4)CC(C)C

>  <Isomeric SMILES>
CCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4)CC(C)C

>  <InChI Std. ID>
InChI=1S/C28H38N2O7S/c1-5-14-38(33,34)30(16-19(2)3)13-12-29-17-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1

>  <InChI Key>
BREMXOULYOZQBW-MVNQZMKCSA-N

