53300451
  -OEChem-05102403242D

 46 48  0     1  0  0  0  0  0999 V2000
    5.6542    0.7662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -4.0126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -3.0126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -3.0126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    3.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    1.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0510    0.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5510    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9170   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986    0.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158    3.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    2.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    1.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -0.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    4.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    4.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.6583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -1.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
 10 12  1  6  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53300451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQAAAADCjB2BYyCYLABAiIAiHSGACCAAAgCBAIiJkIBIgIIDqgkRGEIAhmlgCoiAe/yOCOUAAAAAAAAACgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,3R)-5-oxo-3-(p-tolylsulfanyl)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3-[(4-methylphenyl)thio]-5-oxo-2-[4-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,3<I>R</I>)-3-(4-methylphenyl)sulfanyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxidanylidene-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-5-keto-3-(p-tolylthio)-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18F3NO3S/c1-12-3-9-15(10-4-12)28-19(18(26)27-2)11-16(25)24-17(19)13-5-7-14(8-6-13)20(21,22)23/h3-10,17H,11H2,1-2H3,(H,24,25)/t17-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUIRZAPPDGQCLU-IEBWSBKVSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
409.09594910

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)SC2(CC(=O)NC2C3=CC=C(C=C3)C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S[C@@]2(CC(=O)N[C@@H]2C3=CC=C(C=C3)C(F)(F)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.09594910

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  6
12  15  8
12  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  25  8
22  26  8
25  27  8
26  27  8
9  14  5

$$$$