
 CHEMBL326191

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.2350    2.0626   -4.0935 C   0  0  0  0  0
    5.4179    2.9941   -3.8805 C   0  0  0  0  0
    5.1746    3.9524   -2.7147 C   0  0  0  0  0
    6.3812    4.8629   -2.4826 C   0  0  0  0  0
    6.1937    5.7666   -1.3425 N   0  0  0  0  0
    5.4787    7.0236   -1.5771 C   0  0  0  0  0
    4.0337    6.9899   -1.0687 C   0  0  0  0  0
    3.3317    8.3266   -1.3099 C   0  0  0  0  0
    1.9021    8.3090   -0.7918 C   0  0  0  0  0
    6.6320    5.5005   -0.0468 C   0  0  0  0  0
    6.4978    6.3211    0.8678 O   0  0  0  0  0
    7.2874    4.1451    0.2513 C   0  0  0  0  0
    8.7404    4.1675   -0.0073 N   0  0  0  0  0
    9.4474    5.1445    0.8453 C   0  0  0  0  0
   10.9002    4.6371    0.9298 C   0  0  0  0  0
   10.6367    3.1267    1.0462 C   0  0  0  0  0
    9.3610    2.8389    0.2315 C   0  0  0  0  0
    9.4797    2.0697   -1.0773 C   0  0  0  0  0
   10.5137    2.2761   -1.9980 C   0  0  0  0  0
   10.5642    1.5622   -3.1992 C   0  0  0  0  0
    9.5759    0.6335   -3.5184 C   0  0  0  0  0
    8.5474    0.4019   -2.6085 C   0  0  0  0  0
    8.4990    1.1164   -1.4048 C   0  0  0  0  0
    9.7364    0.0133   -4.7258 O   0  0  0  0  0
    8.6071   -0.6869   -5.2311 C   0  0  0  0  0
   11.6804    2.0498    0.9406 C   0  0  0  0  0
   11.4933    0.8830    1.2547 O   0  0  0  0  0
   12.8791    2.4244    0.4905 O   0  0  0  0  0
   11.8340    5.1739   -0.1464 C   0  0  0  0  0
   13.2084    5.2682    0.1462 C   0  0  0  0  0
   14.0739    5.7361   -0.8226 C   0  0  0  0  0
   13.6294    6.1319   -2.0688 C   0  0  0  0  0
   14.7916    6.4911   -2.9100 C   0  0  0  0  0
   15.8660    6.5694   -1.8232 C   0  0  0  0  0
   15.4332    5.8177   -0.6655 O   0  0  0  0  0
   12.2871    6.0806   -2.3864 C   0  0  0  0  0
   11.3909    5.6105   -1.4165 C   0  0  0  0  0
    4.4244    1.3975   -4.9417 H   0  0  0  0  0
    3.3217    2.6285   -4.3027 H   0  0  0  0  0
    4.0604    1.4427   -3.2084 H   0  0  0  0  0
    5.5948    3.5663   -4.7989 H   0  0  0  0  0
    6.3162    2.3961   -3.6931 H   0  0  0  0  0
    4.9529    3.3824   -1.8047 H   0  0  0  0  0
    4.2872    4.5582   -2.9291 H   0  0  0  0  0
    6.5786    5.4707   -3.3734 H   0  0  0  0  0
    7.2781    4.2578   -2.3274 H   0  0  0  0  0
    5.5010    7.2562   -2.6477 H   0  0  0  0  0
    6.0258    7.8257   -1.0664 H   0  0  0  0  0
    4.0152    6.7568    0.0025 H   0  0  0  0  0
    3.4776    6.1898   -1.5689 H   0  0  0  0  0
    3.3227    8.5537   -2.3822 H   0  0  0  0  0
    3.8833    9.1323   -0.8116 H   0  0  0  0  0
    1.3131    7.5327   -1.2899 H   0  0  0  0  0
    1.4197    9.2738   -0.9784 H   0  0  0  0  0
    1.8778    8.1209    0.2864 H   0  0  0  0  0
    6.7932    3.3682   -0.3386 H   0  0  0  0  0
    7.0763    3.9015    1.3010 H   0  0  0  0  0
    9.0210    5.1463    1.8578 H   0  0  0  0  0
    9.3706    6.1636    0.4508 H   0  0  0  0  0
   11.3105    4.9962    1.8853 H   0  0  0  0  0
   10.3326    3.0255    2.1061 H   0  0  0  0  0
    8.7234    2.2394    0.8998 H   0  0  0  0  0
   11.3078    2.9873   -1.8022 H   0  0  0  0  0
   11.3806    1.7422   -3.8939 H   0  0  0  0  0
    7.7720   -0.3321   -2.7995 H   0  0  0  0  0
    7.6829    0.9138   -0.7140 H   0  0  0  0  0
    8.8449   -1.0127   -6.2483 H   0  0  0  0  0
    7.7286   -0.0355   -5.2866 H   0  0  0  0  0
    8.3997   -1.5814   -4.6351 H   0  0  0  0  0
   13.4017    1.5973    0.4475 H   0  0  0  0  0
   13.6036    4.9555    1.1078 H   0  0  0  0  0
   15.0092    5.6872   -3.6211 H   0  0  0  0  0
   14.6800    7.4398   -3.4402 H   0  0  0  0  0
   16.8227    6.1683   -2.1757 H   0  0  0  0  0
   16.0316    7.6063   -1.5056 H   0  0  0  0  0
   11.9283    6.3785   -3.3660 H   0  0  0  0  0
   10.3363    5.5610   -1.6819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 25 69  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 70  1  0  0  0
 29 37  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 31 35  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
 34 74  1  0  0  0
 34 75  1  0  0  0
 36 37  2  0  0  0
 36 76  1  0  0  0
 37 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326191

>  <PubChem CID>
10649321

>  <Formula>
C30H40N2O5

>  <Molecular Weight>
508.659000

>  <IUPAC Name>
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(CCO4)C=C3

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(CCO4)C=C3

>  <InChI Std. ID>
InChI=1S/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(23-9-8-21-14-17-37-26(21)18-23)28(30(34)35)29(32)22-10-12-24(36-3)13-11-22/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1

>  <InChI Key>
AFEYCZJMYZYJSC-ZJGIAAPESA-N

