
 CHEMBL207237

 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.1636   -0.6483   -0.0243 C   0  0  0  0  0
   -1.5068    0.6748    0.6400 C   0  0  0  0  0
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    3.1364   -3.0278   -2.6853 C   0  0  0  0  0
    3.3769   -4.1592   -3.6615 C   0  0  0  0  0
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    3.8127   -6.2614   -5.4448 C   0  0  0  0  0
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    4.0217   -7.2694   -6.3020 F   0  0  0  0  0
    3.8903   -4.1415   -0.6512 O   0  0  0  0  0
    2.2067    0.8749    0.5387 C   0  0  0  0  0
    2.9096    1.2402   -0.7659 C   0  0  0  0  0
    4.3489    1.6739   -0.4928 C   0  0  0  0  0
    5.1187    1.8932   -1.7604 C   0  0  0  0  0
    5.2085    3.0422   -2.5177 C   0  0  0  0  0
    6.0836    2.8850   -3.6321 C   0  0  0  0  0
    6.6333    1.6177   -3.6989 C   0  0  0  0  0
    6.0534    0.6248   -2.4296 S   0  0  0  0  0
    7.5788    1.0753   -4.6460 C   0  0  0  0  0
    7.9955   -0.0701   -4.7408 O   0  0  0  0  0
    8.0346    2.0268   -5.4931 O   0  0  0  0  0
   -1.7857   -1.4719    0.3392 H   0  0  0  0  0
   -1.3277   -0.5584   -1.1065 H   0  0  0  0  0
   -1.7959    0.5359    1.6861 H   0  0  0  0  0
   -2.2896    1.2101    0.0975 H   0  0  0  0  0
    0.4301   -1.2772    1.2912 H   0  0  0  0  0
    1.0775   -1.2270   -1.7108 H   0  0  0  0  0
    0.2510   -2.5976   -0.9763 H   0  0  0  0  0
    2.1770   -2.8216    0.6686 H   0  0  0  0  0
    3.0710   -1.6552   -0.2726 H   0  0  0  0  0
    1.9790   -4.2996   -1.3451 H   0  0  0  0  0
    4.0393   -2.4059   -2.6352 H   0  0  0  0  0
    2.3477   -2.3907   -3.1003 H   0  0  0  0  0
    1.3054   -4.2978   -4.2894 H   0  0  0  0  0
    1.7142   -6.1632   -5.8740 H   0  0  0  0  0
    5.8705   -6.1708   -4.8456 H   0  0  0  0  0
    5.5008   -4.3074   -3.2528 H   0  0  0  0  0
    4.6363   -3.5196   -0.6979 H   0  0  0  0  0
    2.7100    0.0562    1.0619 H   0  0  0  0  0
    2.2410    1.7384    1.2141 H   0  0  0  0  0
    2.3650    2.0492   -1.2699 H   0  0  0  0  0
    2.8922    0.3888   -1.4556 H   0  0  0  0  0
    4.8558    0.9234    0.1277 H   0  0  0  0  0
    4.3474    2.6032    0.0914 H   0  0  0  0  0
    4.6858    3.9608   -2.2766 H   0  0  0  0  0
    6.3093    3.6687   -4.3459 H   0  0  0  0  0
    8.6741    1.5354   -6.0492 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207237

>  <PubChem CID>
44409907

>  <Formula>
C22H26FNO4S

>  <Molecular Weight>
419.511000

>  <IUPAC Name>
5-[3-[(2S)-2-[(3R)-4-(4-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=C(C=C2)F)O)CCCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC=C(C=C2)F)O)CCCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H26FNO4S/c23-16-5-3-15(4-6-16)14-18(25)9-7-17-8-12-21(26)24(17)13-1-2-19-10-11-20(29-19)22(27)28/h3-6,10-11,17-18,25H,1-2,7-9,12-14H2,(H,27,28)/t17-,18+/m0/s1

>  <InChI Key>
IWHWHHOQHHCGTQ-ZWKOTPCHSA-N

