
 CHEMBL266143

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.9543   -1.1928    1.5372 C   0  0  0  0  0
    2.7018    0.0885    2.1040 O   0  0  0  0  0
    3.3100    1.1371    1.4705 C   0  0  0  0  0
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    4.5427    3.4279    0.3726 C   0  0  0  0  0
    4.2626    3.3496    1.7448 C   0  0  0  0  0
    3.6281    2.2255    2.2813 C   0  0  0  0  0
    5.2164    4.6382   -0.2483 C   0  0  0  0  0
    4.3840    5.9197   -0.3720 C   0  0  0  0  0
    5.4397    7.0225   -0.5330 C   0  0  0  0  0
    6.6712    6.4649    0.2066 C   0  0  0  0  0
    6.4757    5.0191    0.4304 N   0  0  0  0  0
    7.6112    4.2156   -0.0701 C   0  0  0  0  0
    8.9205    4.4420    0.6983 C   0  0  0  0  0
   10.0220    3.5960    0.1079 C   0  0  0  0  0
   10.3158    2.3424    0.6380 C   0  0  0  0  0
   11.3173    1.5795    0.0435 C   0  0  0  0  0
   11.9939    2.0825   -1.0607 C   0  0  0  0  0
   11.6361    3.3346   -1.5294 C   0  0  0  0  0
   10.6674    4.0961   -0.9750 N   0  0  0  0  0
    5.8099    7.4377   -1.9563 C   0  0  0  0  0
    6.4510    8.6823   -2.1286 C   0  0  0  0  0
    6.8411    9.0602   -3.3962 C   0  0  0  0  0
    6.6202    8.2593   -4.4879 C   0  0  0  0  0
    5.9945    7.0400   -4.3713 C   0  0  0  0  0
    5.5879    6.6297   -3.0953 C   0  0  0  0  0
    7.0864    8.8087   -5.6402 O   0  0  0  0  0
    7.6361   10.0469   -5.1445 C   0  0  0  0  0
    7.4750   10.2183   -3.7210 O   0  0  0  0  0
    3.5173    6.2195    0.8274 C   0  0  0  0  0
    3.8495    6.7633    1.8684 O   0  0  0  0  0
    2.2363    5.8375    0.6402 O   0  0  0  0  0
    2.5770   -1.9458    2.2357 H   0  0  0  0  0
    4.0286   -1.3645    1.4088 H   0  0  0  0  0
    2.4193   -1.3215    0.5913 H   0  0  0  0  0
    3.3361    0.3784   -0.5598 H   0  0  0  0  0
    4.4076    2.3499   -1.5039 H   0  0  0  0  0
    4.5404    4.1637    2.4122 H   0  0  0  0  0
    3.4002    2.1916    3.3438 H   0  0  0  0  0
    5.4766    4.3560   -1.2781 H   0  0  0  0  0
    3.7120    5.8784   -1.2386 H   0  0  0  0  0
    5.0972    7.9382   -0.0316 H   0  0  0  0  0
    7.6023    6.6998   -0.3217 H   0  0  0  0  0
    6.7423    6.9376    1.1935 H   0  0  0  0  0
    7.7686    4.4092   -1.1406 H   0  0  0  0  0
    7.3562    3.1510    0.0168 H   0  0  0  0  0
    8.7896    4.2062    1.7613 H   0  0  0  0  0
    9.2345    5.4911    0.6475 H   0  0  0  0  0
    9.7735    1.9609    1.4971 H   0  0  0  0  0
   11.5665    0.5992    0.4397 H   0  0  0  0  0
   12.7790    1.5136   -1.5452 H   0  0  0  0  0
   12.1323    3.7726   -2.3906 H   0  0  0  0  0
    6.6518    9.3374   -1.2865 H   0  0  0  0  0
    5.8290    6.4138   -5.2408 H   0  0  0  0  0
    5.1031    5.6616   -3.0185 H   0  0  0  0  0
    8.7059   10.0758   -5.3823 H   0  0  0  0  0
    7.1397   10.8795   -5.6560 H   0  0  0  0  0
    1.7936    6.0492    1.4885 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266143

>  <PubChem CID>
10742024

>  <Formula>
C26H26N2O5

>  <Molecular Weight>
446.503000

>  <IUPAC Name>
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(CN2CCC3=CC=CC=N3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H](CN2CCC3=CC=CC=N3)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H26N2O5/c1-31-20-8-5-17(6-9-20)25-24(26(29)30)21(18-7-10-22-23(14-18)33-16-32-22)15-28(25)13-11-19-4-2-3-12-27-19/h2-10,12,14,21,24-25H,11,13,15-16H2,1H3,(H,29,30)/t21-,24-,25+/m0/s1

>  <InChI Key>
APUCFGMBXSLHQL-GVXSCFBNSA-N

