
 CHEMBL114074

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.4691    2.3601   -4.4729 C   0  0  0  0  0
    5.6327    3.2564   -4.0803 C   0  0  0  0  0
    5.2805    4.1457   -2.8873 C   0  0  0  0  0
    6.4618    5.0358   -2.4981 C   0  0  0  0  0
    6.2006    5.8449   -1.3038 N   0  0  0  0  0
    5.6184    7.1746   -1.4946 C   0  0  0  0  0
    4.0998    7.2037   -1.3095 C   0  0  0  0  0
    3.5544    8.6185   -1.5094 C   0  0  0  0  0
    2.0448    8.6686   -1.3394 C   0  0  0  0  0
    6.4400    5.4195    0.0024 C   0  0  0  0  0
    6.1642    6.1259    0.9786 O   0  0  0  0  0
    7.0908    4.0449    0.2300 C   0  0  0  0  0
    8.5448    4.0877   -0.0227 N   0  0  0  0  0
    9.2452    5.0473    0.8464 C   0  0  0  0  0
   10.7057    4.5809    0.8406 C   0  0  0  0  0
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    9.1978    2.7608    0.1254 C   0  0  0  0  0
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    8.7023   -0.3289   -3.4442 N   0  0  0  0  0
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   13.2499    5.9782   -2.3366 C   0  0  0  0  0
   11.9027    5.8857   -2.5989 C   0  0  0  0  0
   11.0641    5.4463   -1.5673 C   0  0  0  0  0
   14.2088    6.3684   -3.2177 O   0  0  0  0  0
   15.3904    6.2527   -2.3985 C   0  0  0  0  0
   15.1166    5.8093   -1.0532 O   0  0  0  0  0
    4.7394    1.7456   -5.3374 H   0  0  0  0  0
    3.5886    2.9533   -4.7398 H   0  0  0  0  0
    4.1964    1.6897   -3.6517 H   0  0  0  0  0
    5.9102    3.8805   -4.9378 H   0  0  0  0  0
    6.5006    2.6320   -3.8385 H   0  0  0  0  0
    4.9777    3.5228   -2.0378 H   0  0  0  0  0
    4.4155    4.7661   -3.1439 H   0  0  0  0  0
    6.7203    5.7071   -3.3253 H   0  0  0  0  0
    7.3458    4.4179   -2.3291 H   0  0  0  0  0
    5.8917    7.5442   -2.4894 H   0  0  0  0  0
    6.0820    7.8574   -0.7716 H   0  0  0  0  0
    3.8351    6.8435   -0.3082 H   0  0  0  0  0
    3.6202    6.5258   -2.0229 H   0  0  0  0  0
    3.8138    8.9778   -2.5122 H   0  0  0  0  0
    4.0198    9.3022   -0.7898 H   0  0  0  0  0
    1.5462    8.0162   -2.0633 H   0  0  0  0  0
    1.6804    9.6890   -1.4952 H   0  0  0  0  0
    1.7525    8.3536   -0.3328 H   0  0  0  0  0
    6.6020    3.3062   -0.4118 H   0  0  0  0  0
    6.8806    3.7407    1.2637 H   0  0  0  0  0
    8.8579    4.9889    1.8727 H   0  0  0  0  0
    9.1317    6.0789    0.4968 H   0  0  0  0  0
   11.1668    4.9162    1.7803 H   0  0  0  0  0
   10.2728    2.8241    1.9300 H   0  0  0  0  0
    8.5874    2.1165    0.7741 H   0  0  0  0  0
   10.0406    2.5986   -1.8809 H   0  0  0  0  0
    8.3281    2.2950   -1.8035 H   0  0  0  0  0
    8.5856    0.1332   -0.7594 H   0  0  0  0  0
   10.3218    0.3108   -0.6056 H   0  0  0  0  0
   12.8670   -0.3426   -4.6046 H   0  0  0  0  0
   11.9101   -0.2118   -6.0881 H   0  0  0  0  0
   12.1412   -1.7935   -5.3178 H   0  0  0  0  0
    9.4192   -1.4065   -6.5803 H   0  0  0  0  0
    7.9988   -0.4504   -6.1247 H   0  0  0  0  0
    8.1727   -2.1170   -5.5399 H   0  0  0  0  0
   12.9731    1.6400   -0.6382 H   0  0  0  0  0
   13.4073    4.9839    0.8907 H   0  0  0  0  0
   11.5047    6.1350   -3.5757 H   0  0  0  0  0
   10.0009    5.3574   -1.7802 H   0  0  0  0  0
   16.0743    5.5373   -2.8701 H   0  0  0  0  0
   15.8828    7.2308   -2.3523 H   0  0  0  0  0
  1  2  1  0  0  0
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  5 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL114074

>  <PubChem CID>
44339662

>  <Formula>
C29H41N3O6

>  <Molecular Weight>
527.662000

>  <IUPAC Name>
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[2-(4,5-dimethyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1CCC2=NC(=C(O2)C)C)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2=NC(=C(O2)C)C)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C29H41N3O6/c1-5-7-13-31(14-8-6-2)27(33)17-32-16-22(21-9-11-24-25(15-21)37-18-36-24)28(29(34)35)23(32)10-12-26-30-19(3)20(4)38-26/h9,11,15,22-23,28H,5-8,10,12-14,16-18H2,1-4H3,(H,34,35)/t22-,23+,28-/m1/s1

>  <InChI Key>
BOGIUGRMOYWECN-AWVRMFGXSA-N

