45039639
  -OEChem-04242411562D

 49 49  0     1  0  0  0  0  0999 V2000
    5.7524    0.4172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -0.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270    1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424    1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -0.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -0.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5257   -0.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9225    0.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8347   -1.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9170    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.1217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7634    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437    0.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -2.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334   -0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336    0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -2.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    1.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    1.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7574   -0.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759   -1.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934    1.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    1.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
 12  2  1  6  0  0  0
  2 34  1  0  0  0  0
 13  3  1  6  0  0  0
  3 41  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  6  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45039639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADbzlwAaCCALAAggIAAGQGAAAAAAAABAAAIGIAAACEBYggCAEQAAHNgCwAAGcn0DOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-[[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-2-pyrrolidinyl]-oxomethyl]thio]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamido-3-[(3<I>S</I>,4<I>R</I>)-3-hydroxy-2-[(1<I>R</I>)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-[(3S,4R)-4-methyl-2-[(1R)-2-methyl-1-oxidanyl-propyl]-3-oxidanyl-5-oxidanylidene-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methyl-propyl]-5-keto-4-methyl-prolyl]thio]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9?,10-,11+,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAQAKHDKYAWHCG-ZKYRIOIYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
376.13042228

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H](C(NC1=O)([C@@H](C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.13042228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  17  3
14  18  6
12  2  6
22  21  3
13  3  6

$$$$