
 CHEMBL425409

 58 59  0  0  0  0  0  0  0  0999 V2000
   -1.0097   -0.6875   -0.0250 C   0  0  0  0  0
   -1.3541    0.6274    0.6523 C   0  0  0  0  0
   -0.0506    1.3787    0.6203 C   0  0  0  0  0
    0.0778    2.5659    0.8707 O   0  0  0  0  0
    0.9717    0.4693    0.3443 N   0  0  0  0  0
    0.4778   -0.8967    0.2741 C   0  0  0  0  0
    1.1033   -1.7844   -0.8132 C   0  0  0  0  0
    2.4397   -2.4184   -0.4213 C   0  0  0  0  0
    2.9284   -3.4804   -1.4203 C   0  0  0  0  0
    3.2590   -2.8982   -2.8068 C   0  0  0  0  0
    3.5752   -3.9662   -3.8308 C   0  0  0  0  0
    2.5451   -4.5946   -4.5447 C   0  0  0  0  0
    2.8352   -5.5838   -5.4860 C   0  0  0  0  0
    4.1585   -5.9582   -5.7219 C   0  0  0  0  0
    5.1950   -5.3448   -5.0128 C   0  0  0  0  0
    4.9019   -4.3535   -4.0693 C   0  0  0  0  0
    6.5554   -5.7268   -5.2514 C   0  0  0  0  0
    7.6590   -6.0289   -5.4472 N   0  0  0  0  0
    4.0961   -4.0865   -0.8543 O   0  0  0  0  0
    2.3563    0.8240    0.6137 C   0  0  0  0  0
    3.0935    1.2737   -0.6472 C   0  0  0  0  0
    4.5152    1.7258   -0.3091 C   0  0  0  0  0
    5.2983    2.1326   -1.5581 C   0  0  0  0  0
    6.6870    2.6554   -1.1865 C   0  0  0  0  0
    7.4932    3.0382   -2.4209 C   0  0  0  0  0
    8.8295    3.5935   -2.0211 C   0  0  0  0  0
    9.0874    4.7641   -1.7983 O   0  0  0  0  0
    9.7679    2.6397   -1.8749 O   0  0  0  0  0
   -1.6284   -1.5162    0.3336 H   0  0  0  0  0
   -1.1805   -0.5882   -1.1050 H   0  0  0  0  0
   -1.6487    0.4768    1.6953 H   0  0  0  0  0
   -2.1336    1.1700    0.1125 H   0  0  0  0  0
    0.5923   -1.3448    1.2690 H   0  0  0  0  0
    1.2154   -1.2014   -1.7340 H   0  0  0  0  0
    0.4054   -2.6023   -1.0363 H   0  0  0  0  0
    2.3466   -2.8871    0.5670 H   0  0  0  0  0
    3.2192   -1.6590   -0.3138 H   0  0  0  0  0
    2.1730   -4.2699   -1.5084 H   0  0  0  0  0
    4.1134   -2.2130   -2.7329 H   0  0  0  0  0
    2.4228   -2.3057   -3.1938 H   0  0  0  0  0
    1.5069   -4.3176   -4.3721 H   0  0  0  0  0
    2.0288   -6.0646   -6.0349 H   0  0  0  0  0
    4.3733   -6.7306   -6.4577 H   0  0  0  0  0
    5.7108   -3.8842   -3.5118 H   0  0  0  0  0
    4.7871   -3.4071   -0.7770 H   0  0  0  0  0
    2.8538   -0.0220    1.0972 H   0  0  0  0  0
    2.3673    1.6434    1.3430 H   0  0  0  0  0
    2.5473    2.0988   -1.1210 H   0  0  0  0  0
    3.1237    0.4594   -1.3796 H   0  0  0  0  0
    5.0464    0.9156    0.2052 H   0  0  0  0  0
    4.4693    2.5731    0.3862 H   0  0  0  0  0
    4.7485    2.9082   -2.1046 H   0  0  0  0  0
    5.3945    1.2693   -2.2278 H   0  0  0  0  0
    7.2300    1.8931   -0.6138 H   0  0  0  0  0
    6.5881    3.5274   -0.5274 H   0  0  0  0  0
    6.9741    3.8002   -3.0132 H   0  0  0  0  0
    7.6453    2.1769   -3.0814 H   0  0  0  0  0
   10.5675    3.1343   -1.5967 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 44  1  0  0  0
 17 18  3  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425409

>  <PubChem CID>
44409923

>  <Formula>
C22H30N2O4

>  <Molecular Weight>
386.492000

>  <IUPAC Name>
7-[(2S)-2-[(3R)-4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=CC(=C2)C#N)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC=CC(=C2)C#N)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30N2O4/c23-16-18-7-5-6-17(14-18)15-20(25)11-9-19-10-12-21(26)24(19)13-4-2-1-3-8-22(27)28/h5-7,14,19-20,25H,1-4,8-13,15H2,(H,27,28)/t19-,20+/m0/s1

>  <InChI Key>
GZYGDVPAEYSBBK-VQTJNVASSA-N

