
 SCHEMBL1309617

 52 54  0  0  0  0  0  0  0  0999 V2000
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    3.8299    4.2057   -0.4390 C   0  0  0  0  0
    3.4302    3.3232   -1.4444 C   0  0  0  0  0
    3.0992    1.9869   -1.1639 C   0  0  0  0  0
    4.1445    5.5688   -0.7124 N   0  0  0  0  0
    4.5366    6.5160    0.3199 C   0  0  0  0  0
    4.1987    7.8657   -0.3084 C   0  0  0  0  0
    4.4794    7.6468   -1.7830 C   0  0  0  0  0
    4.1634    6.1821   -1.9782 C   0  0  0  0  0
    4.0059    5.6872   -3.0836 O   0  0  0  0  0
    6.0328    6.4163    0.6739 C   0  0  0  0  0
    6.3249    7.3371    1.7256 O   0  0  0  0  0
    7.7193    7.3760    2.0211 C   0  0  0  0  0
    7.8910    8.3683    3.1248 C   0  0  0  0  0
    7.8407    8.1508    4.4869 C   0  0  0  0  0
    8.0719    9.3429    5.2331 C   0  0  0  0  0
    8.2848   10.4425    4.4225 C   0  0  0  0  0
    8.1942   10.0155    2.7667 S   0  0  0  0  0
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    8.6791   11.9534    6.1290 O   0  0  0  0  0
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    0.9108   -1.0276    0.9781 H   0  0  0  0  0
    3.2467   -0.0550    2.6000 H   0  0  0  0  0
    4.6038   -0.4736    1.5380 H   0  0  0  0  0
    3.2851   -1.6216    1.8128 H   0  0  0  0  0
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    2.8370   -1.9840   -0.4567 H   0  0  0  0  0
    4.0925   -0.8862   -1.0494 H   0  0  0  0  0
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    3.9219    6.4058    1.2205 H   0  0  0  0  0
    3.1294    8.0753   -0.1737 H   0  0  0  0  0
    4.7562    8.7097    0.1078 H   0  0  0  0  0
    3.8370    8.2701   -2.4100 H   0  0  0  0  0
    5.5303    7.8220   -2.0314 H   0  0  0  0  0
    6.6570    6.6385   -0.2001 H   0  0  0  0  0
    6.2812    5.4043    1.0128 H   0  0  0  0  0
    8.2870    7.6668    1.1296 H   0  0  0  0  0
    8.0571    6.3851    2.3458 H   0  0  0  0  0
    7.6480    7.1805    4.9292 H   0  0  0  0  0
    8.0802    9.3932    6.3159 H   0  0  0  0  0
    8.8727   12.9082    6.2285 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1309617

>  <PubChem CID>
11855325

>  <Formula>
C21H25NO4S

>  <Molecular Weight>
387.494000

>  <IUPAC Name>
5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)N2C(CCC2=O)COCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)N2[C@H](CCC2=O)COCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H25NO4S/c1-21(2,3)14-4-6-15(7-5-14)22-16(8-11-19(22)23)12-26-13-17-9-10-18(27-17)20(24)25/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,24,25)/t16-/m1/s1

>  <InChI Key>
BKVIUNNZVOCFGC-MRXNPFEDSA-N

