
 CHEMBL251710

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.0786   -0.5855    0.5310 C   0  0  0  0  0
    2.8963    0.4340   -0.5828 C   0  0  0  0  0
    3.0442    1.8600   -0.0963 C   0  0  0  0  0
    2.0193    2.6750    0.2192 C   0  0  0  0  0
    0.6220    2.3034    0.2514 C   0  0  0  0  0
   -0.3653    3.2133    0.2268 C   0  0  0  0  0
   -1.8404    2.9307    0.2514 C   0  0  0  0  0
   -2.2640    1.5384    0.7152 C   0  0  0  0  0
   -3.7091    1.7382    1.1477 C   0  0  0  0  0
   -3.7307    3.1751    1.6056 C   0  0  0  0  0
   -4.6655    3.7125    2.1777 O   0  0  0  0  0
   -2.5501    3.7903    1.1833 N   0  0  0  0  0
   -2.4449    5.2468    1.1946 C   0  0  0  0  0
   -3.0792    5.8981   -0.0389 C   0  0  0  0  0
   -2.8865    7.3944   -0.0459 C   0  0  0  0  0
   -1.9028    7.9819   -0.8526 C   0  0  0  0  0
   -1.7193    9.3671   -0.8506 C   0  0  0  0  0
   -2.5158   10.1797   -0.0359 C   0  0  0  0  0
   -3.4918    9.5956    0.7801 C   0  0  0  0  0
   -3.6779    8.2119    0.7728 C   0  0  0  0  0
   -2.3611   11.6526   -0.0046 C   0  0  0  0  0
   -2.9185   12.4133    0.7664 O   0  0  0  0  0
   -1.5357   12.1114   -0.9596 O   0  0  0  0  0
    4.4621    2.3694   -0.0421 C   0  0  0  0  0
    2.9517   -1.5981    0.1353 H   0  0  0  0  0
    2.3410   -0.4397    1.3268 H   0  0  0  0  0
    4.0777   -0.5207    0.9735 H   0  0  0  0  0
    1.9201    0.2792   -1.0559 H   0  0  0  0  0
    3.6305    0.2444   -1.3759 H   0  0  0  0  0
    2.2379    3.7054    0.4985 H   0  0  0  0  0
    0.3909    1.2440    0.3047 H   0  0  0  0  0
   -0.0841    4.2580    0.1198 H   0  0  0  0  0
   -2.2541    3.1227   -0.7472 H   0  0  0  0  0
   -1.6778    1.2105    1.5838 H   0  0  0  0  0
   -2.1648    0.7790   -0.0668 H   0  0  0  0  0
   -4.3981    1.6253    0.3052 H   0  0  0  0  0
   -3.9877    1.0632    1.9603 H   0  0  0  0  0
   -1.3922    5.5276    1.2976 H   0  0  0  0  0
   -2.9479    5.6121    2.0988 H   0  0  0  0  0
   -4.1518    5.6701   -0.0832 H   0  0  0  0  0
   -2.6505    5.4728   -0.9548 H   0  0  0  0  0
   -1.2724    7.3671   -1.4918 H   0  0  0  0  0
   -0.9530    9.8032   -1.4868 H   0  0  0  0  0
   -4.1158   10.2173    1.4222 H   0  0  0  0  0
   -4.4454    7.7745    1.4098 H   0  0  0  0  0
   -1.5566   13.0834   -0.8382 H   0  0  0  0  0
    5.0743    1.7328    0.6047 H   0  0  0  0  0
    4.5224    3.3897    0.3513 H   0  0  0  0  0
    4.9019    2.3729   -1.0450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3 24  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL251710

>  <PubChem CID>
44442334

>  <Formula>
C20H25NO3

>  <Molecular Weight>
327.424000

>  <IUPAC Name>
4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(=CC=CC1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)C

>  <Isomeric SMILES>
CC/C(=C\C=C\[C@H]1CCC(=O)N1CCC2=CC=C(C=C2)C(=O)O)/C

>  <InChI Std. ID>
InChI=1S/C20H25NO3/c1-3-15(2)5-4-6-18-11-12-19(22)21(18)14-13-16-7-9-17(10-8-16)20(23)24/h4-10,18H,3,11-14H2,1-2H3,(H,23,24)/b6-4+,15-5-/t18-/m0/s1

>  <InChI Key>
AZIZGTFREXFXEG-LMYCACMUSA-N

