
 CHEMBL368558

 78 81  0  0  0  0  0  0  0  0999 V2000
    4.5007    3.6251   -4.4385 C   0  0  0  0  0
    5.8248    4.2318   -4.0022 C   0  0  0  0  0
    5.6621    5.0900   -2.7477 C   0  0  0  0  0
    6.9984    5.6945   -2.3118 C   0  0  0  0  0
    6.8831    6.4847   -1.0811 N   0  0  0  0  0
    6.6146    7.9174   -1.2085 C   0  0  0  0  0
    5.1363    8.2817   -1.0643 C   0  0  0  0  0
    4.9428    9.7964   -1.1524 C   0  0  0  0  0
    3.4813   10.1872   -1.0077 C   0  0  0  0  0
    6.9647    5.9500    0.2041 C   0  0  0  0  0
    6.7433    6.6325    1.2111 O   0  0  0  0  0
    7.4045    4.4869    0.3687 C   0  0  0  0  0
    8.8606    4.3625    0.1829 N   0  0  0  0  0
    9.6302    5.1657    1.1488 C   0  0  0  0  0
   11.0492    4.5794    1.0712 C   0  0  0  0  0
   10.7051    3.0708    1.0183 C   0  0  0  0  0
    9.3486    2.9703    0.2652 C   0  0  0  0  0
    9.3045    2.3026   -1.1000 C   0  0  0  0  0
   10.2344    2.5692   -2.1113 C   0  0  0  0  0
   10.1302    1.9636   -3.3669 C   0  0  0  0  0
    9.0790    1.0959   -3.6528 C   0  0  0  0  0
    8.1483    0.8089   -2.6578 C   0  0  0  0  0
    8.2602    1.4088   -1.3965 C   0  0  0  0  0
    9.0799    0.5834   -4.9200 O   0  0  0  0  0
    7.8399    0.0669   -5.3873 C   0  0  0  0  0
   11.8013    2.0727    0.6574 C   0  0  0  0  0
   12.6814    1.8096    1.8498 C   0  0  0  0  0
   13.6089    2.4976    2.2390 O   0  0  0  0  0
   12.2983    0.7222    2.5466 O   0  0  0  0  0
   11.9299    5.1522   -0.0351 C   0  0  0  0  0
   13.3291    5.0804    0.1069 C   0  0  0  0  0
   14.1300    5.5896   -0.8953 C   0  0  0  0  0
   13.6013    6.1786   -2.0169 C   0  0  0  0  0
   12.2435    6.2969   -2.1923 C   0  0  0  0  0
   11.4082    5.7852   -1.1917 C   0  0  0  0  0
   14.5578    6.6084   -2.8809 O   0  0  0  0  0
   15.7533    6.2175   -2.1746 C   0  0  0  0  0
   15.4899    5.5778   -0.9094 O   0  0  0  0  0
    4.6383    3.0257   -5.3439 H   0  0  0  0  0
    3.7640    4.4051   -4.6565 H   0  0  0  0  0
    4.0917    2.9743   -3.6591 H   0  0  0  0  0
    6.2266    4.8422   -4.8193 H   0  0  0  0  0
    6.5440    3.4270   -3.8141 H   0  0  0  0  0
    5.2391    4.4847   -1.9374 H   0  0  0  0  0
    4.9403    5.8883   -2.9500 H   0  0  0  0  0
    7.4037    6.3354   -3.1031 H   0  0  0  0  0
    7.7297    4.8962   -2.1664 H   0  0  0  0  0
    7.0057    8.2692   -2.1695 H   0  0  0  0  0
    7.1897    8.4371   -0.4315 H   0  0  0  0  0
    4.7473    7.9151   -0.1070 H   0  0  0  0  0
    4.5498    7.7934   -1.8492 H   0  0  0  0  0
    5.3185   10.1628   -2.1150 H   0  0  0  0  0
    5.5256   10.2926   -0.3675 H   0  0  0  0  0
    2.8725    9.7286   -1.7931 H   0  0  0  0  0
    3.3716   11.2737   -1.0836 H   0  0  0  0  0
    3.0858    9.8731   -0.0366 H   0  0  0  0  0
    6.8535    3.8649   -0.3423 H   0  0  0  0  0
    7.1027    4.1527    1.3696 H   0  0  0  0  0
    9.2354    5.0266    2.1645 H   0  0  0  0  0
    9.6049    6.2363    0.9201 H   0  0  0  0  0
   11.5530    4.8040    2.0217 H   0  0  0  0  0
   10.4344    2.8366    2.0640 H   0  0  0  0  0
    8.6945    2.3894    0.9333 H   0  0  0  0  0
   11.0589    3.2527   -1.9461 H   0  0  0  0  0
   10.8702    2.1862   -4.1320 H   0  0  0  0  0
    7.3289    0.1187   -2.8275 H   0  0  0  0  0
    7.5120    1.1730   -0.6421 H   0  0  0  0  0
    7.9514   -0.1528   -6.4535 H   0  0  0  0  0
    7.0367    0.8044   -5.2810 H   0  0  0  0  0
    7.5869   -0.8689   -4.8795 H   0  0  0  0  0
   12.4331    2.3927   -0.1749 H   0  0  0  0  0
   11.3686    1.1098    0.3594 H   0  0  0  0  0
   12.9318    0.6854    3.2947 H   0  0  0  0  0
   13.7906    4.6384    0.9841 H   0  0  0  0  0
   11.8322    6.7679   -3.0781 H   0  0  0  0  0
   10.3340    5.8744   -1.3410 H   0  0  0  0  0
   16.3222    5.5250   -2.8058 H   0  0  0  0  0
   16.3626    7.1109   -1.9959 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 41  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL368558

>  <PubChem CID>
44387124

>  <Formula>
C30H40N2O6

>  <Molecular Weight>
524.658000

>  <IUPAC Name>
2-[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl]acetic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)28(33)19-32-18-25(22-10-13-26-27(16-22)38-20-37-26)24(17-29(34)35)30(32)21-8-11-23(36-3)12-9-21/h8-13,16,24-25,30H,4-7,14-15,17-20H2,1-3H3,(H,34,35)/t24-,25-,30+/m1/s1

>  <InChI Key>
BXLNWOMSBXJQRE-KQZWIPHESA-N

