
 CHEMBL326861

 73 76  0  0  0  0  0  0  0  0999 V2000
    4.4375    4.5665   -1.3183 C   0  0  0  0  0
    4.4095    3.0605   -1.0863 C   0  0  0  0  0
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    6.0440   -1.5267   -9.5849 O   0  0  0  0  0
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    7.0970   -3.6330   -9.0570 O   0  0  0  0  0
    6.6890    0.7454    1.2497 S   0  0  0  0  0
    7.9838    1.3450    1.0065 O   0  0  0  0  0
    5.9180    1.0881    2.4272 O   0  0  0  0  0
    6.9039   -1.0375    1.2068 C   0  0  0  0  0
    7.7583   -1.5191    2.3756 C   0  0  0  0  0
    8.2906   -2.9218    2.1268 C   0  0  0  0  0
    3.5716    4.8805   -1.9087 H   0  0  0  0  0
    5.3416    4.8611   -1.8628 H   0  0  0  0  0
    4.4202    5.1115   -0.3690 H   0  0  0  0  0
    4.3706    2.5609   -2.0594 H   0  0  0  0  0
    3.4929    2.7854   -0.5529 H   0  0  0  0  0
    5.5712    3.1034    0.7035 H   0  0  0  0  0
    6.5528    2.9772   -0.7640 H   0  0  0  0  0
    7.1081    0.1254   -1.3783 H   0  0  0  0  0
    5.9834    1.1252   -2.2539 H   0  0  0  0  0
    4.0787   -0.3404   -1.6658 H   0  0  0  0  0
    5.1144   -1.3766   -0.7184 H   0  0  0  0  0
    7.2397   -2.2691   -2.2265 H   0  0  0  0  0
    7.2657   -1.0331   -3.5027 H   0  0  0  0  0
    7.5402   -3.5998   -4.1341 H   0  0  0  0  0
    6.0476   -4.3921   -2.6961 H   0  0  0  0  0
    4.5395   -3.2370   -1.7193 H   0  0  0  0  0
    3.5362   -2.6098   -5.3554 H   0  0  0  0  0
    1.2013   -2.2961   -6.0017 H   0  0  0  0  0
    0.0250   -2.4222   -1.8643 H   0  0  0  0  0
    2.3452   -2.7339   -1.2072 H   0  0  0  0  0
   -2.6295   -1.2378   -4.1580 H   0  0  0  0  0
   -1.3093   -0.5325   -3.2149 H   0  0  0  0  0
   -2.0133   -2.1340   -2.7669 H   0  0  0  0  0
    4.2587   -5.8319   -5.7201 H   0  0  0  0  0
    7.3674   -4.3239   -6.4438 H   0  0  0  0  0
    5.2012    0.0419   -7.5073 H   0  0  0  0  0
    5.4483   -0.6427   -5.1602 H   0  0  0  0  0
    5.8871   -3.2655  -10.6991 H   0  0  0  0  0
    7.4837   -2.4757  -10.7318 H   0  0  0  0  0
    7.4031   -1.2822    0.2662 H   0  0  0  0  0
    5.9180   -1.5053    1.2495 H   0  0  0  0  0
    7.1597   -1.5077    3.2934 H   0  0  0  0  0
    8.6069   -0.8459    2.5424 H   0  0  0  0  0
    7.4784   -3.6236    1.9141 H   0  0  0  0  0
    8.8367   -3.2824    3.0038 H   0  0  0  0  0
    8.9804   -2.9285    1.2757 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL326861

>  <PubChem CID>
10302092

>  <Formula>
C27H36N2O7S

>  <Molecular Weight>
532.652000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN(CCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4)S(=O)(=O)CCC

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

>  <InChI Std. ID>
InChI=1S/C27H36N2O7S/c1-4-12-29(37(32,33)15-5-2)14-13-28-17-22(20-8-11-23-24(16-20)36-18-35-23)25(27(30)31)26(28)19-6-9-21(34-3)10-7-19/h6-11,16,22,25-26H,4-5,12-15,17-18H2,1-3H3,(H,30,31)/t22-,25-,26+/m1/s1

>  <InChI Key>
ACFKURGLCFFKSZ-RCXJIHSJSA-N

