
 CHEMBL223744

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.2227    1.6043   -8.5230 C   0  0  0  0  0
    2.9664    2.2413   -7.1438 C   0  0  0  0  0
    1.4566    1.9354   -7.3419 C   0  0  0  0  0
    1.7499    1.8972   -8.8650 C   0  0  0  0  0
    0.9355    0.6250   -6.7468 C   0  0  0  0  0
    0.7342    0.7686   -5.2371 C   0  0  0  0  0
    0.2387   -0.5178   -4.5636 C   0  0  0  0  0
    1.3128   -1.6124   -4.5059 C   0  0  0  0  0
    0.7977   -2.8992   -3.8459 C   0  0  0  0  0
    1.8581   -4.0058   -3.8254 C   0  0  0  0  0
    3.0929   -3.6407   -3.0040 C   0  0  0  0  0
    3.7000   -4.9897   -2.6452 C   0  0  0  0  0
    2.5061   -5.9075   -2.6166 C   0  0  0  0  0
    2.5192   -7.0628   -2.2216 O   0  0  0  0  0
    1.4267   -5.2405   -3.1948 N   0  0  0  0  0
    0.2336   -5.9764   -3.5988 C   0  0  0  0  0
    0.4172   -6.7035   -4.9343 C   0  0  0  0  0
   -0.8107   -7.4870   -5.3263 C   0  0  0  0  0
   -1.7706   -6.9272   -6.1797 C   0  0  0  0  0
   -2.9082   -7.6549   -6.5394 C   0  0  0  0  0
   -3.1000   -8.9489   -6.0423 C   0  0  0  0  0
   -2.1521   -9.5058   -5.1768 C   0  0  0  0  0
   -1.0135   -8.7788   -4.8220 C   0  0  0  0  0
   -4.2862   -9.7624   -6.4032 C   0  0  0  0  0
   -4.5892  -10.8369   -5.9225 O   0  0  0  0  0
   -5.0260   -9.1998   -7.3767 O   0  0  0  0  0
   -0.1660   -0.1977   -3.2321 O   0  0  0  0  0
    3.9642    2.1081   -9.1481 H   0  0  0  0  0
    3.4627    0.5359   -8.4799 H   0  0  0  0  0
    3.1932    3.3134   -7.1090 H   0  0  0  0  0
    3.4635    1.7504   -6.3031 H   0  0  0  0  0
    0.8033    2.7733   -7.0664 H   0  0  0  0  0
    1.2359    1.1241   -9.4424 H   0  0  0  0  0
    1.6019    2.8635   -9.3615 H   0  0  0  0  0
    1.6258   -0.1942   -6.9712 H   0  0  0  0  0
   -0.0247    0.3726   -7.2127 H   0  0  0  0  0
    0.0121    1.5732   -5.0439 H   0  0  0  0  0
    1.6632    1.0998   -4.7559 H   0  0  0  0  0
   -0.6488   -0.8905   -5.0870 H   0  0  0  0  0
    2.1714   -1.2367   -3.9370 H   0  0  0  0  0
    1.6647   -1.8532   -5.5144 H   0  0  0  0  0
   -0.0830   -3.2446   -4.4003 H   0  0  0  0  0
    0.4602   -2.6939   -2.8225 H   0  0  0  0  0
    2.1626   -4.2526   -4.8509 H   0  0  0  0  0
    2.8072   -3.1157   -2.0835 H   0  0  0  0  0
    3.7967   -3.0062   -3.5506 H   0  0  0  0  0
    4.3913   -5.3347   -3.4201 H   0  0  0  0  0
    4.1997   -4.9647   -1.6741 H   0  0  0  0  0
   -0.6142   -5.2848   -3.6334 H   0  0  0  0  0
    0.0117   -6.7076   -2.8114 H   0  0  0  0  0
    1.2780   -7.3831   -4.8851 H   0  0  0  0  0
    0.6596   -5.9840   -5.7263 H   0  0  0  0  0
   -1.6386   -5.9221   -6.5747 H   0  0  0  0  0
   -3.6387   -7.2035   -7.2063 H   0  0  0  0  0
   -2.2932  -10.5091   -4.7793 H   0  0  0  0  0
   -0.2831   -9.2278   -4.1502 H   0  0  0  0  0
   -5.7431   -9.8509   -7.5265 H   0  0  0  0  0
    0.5883    0.2136   -2.7764 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 27  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL223744

>  <PubChem CID>
11337782

>  <Formula>
C22H31NO4

>  <Molecular Weight>
373.493000

>  <IUPAC Name>
4-[2-[(2S)-2-[(3S)-5-cyclobutyl-3-hydroxypentyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C1)CCC(CCC2CCC(=O)N2CCC3=CC=C(C=C3)C(=O)O)O

>  <Isomeric SMILES>
C1CC(C1)CC[C@@H](CC[C@H]2CCC(=O)N2CCC3=CC=C(C=C3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H31NO4/c24-20(11-6-16-2-1-3-16)12-9-19-10-13-21(25)23(19)15-14-17-4-7-18(8-5-17)22(26)27/h4-5,7-8,16,19-20,24H,1-3,6,9-15H2,(H,26,27)/t19-,20-/m0/s1

>  <InChI Key>
BTPQFLLVGLESRX-PMACEKPBSA-N

