10972537
  -OEChem-04252406232D

 54 54  0     1  0  0  0  0  0999 V2000
   10.0021    3.2685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    2.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.7685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    2.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    5.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    5.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 28  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 14 11  1  6  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 17 12  1  6  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 27  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 47  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
10972537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQQAAADCzBmAYyCILABACIAiHSGDCCAAAgIAAIiIGIAMgKYDqAkTGVIAAmlgCYiQe/yKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate;6-methyl-2,2-dioxo-oxathiazin-3-ium-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate;6-methyl-2,2-dioxo-4-oxathiazin-3-iumone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-amino-4-[[(2<I>S</I>)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate;6-methyl-2,2-dioxooxathiazin-3-ium-4-one

> <PUBCHEM_IUPAC_NAME>
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate;6-methyl-2,2-dioxooxathiazin-3-ium-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-azanyl-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate;6-methyl-2,2-bis(oxidanylidene)-1,2,3-oxathiazin-3-ium-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-amino-4-[[(1S)-1-benzyl-2-keto-2-methoxy-ethyl]amino]-4-keto-butyrate;2,2-diketo-6-methyl-oxathiazin-3-ium-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVHQNWGLVVERFR-ACMTZBLWSA-N

> <PUBCHEM_EXACT_MASS>
457.11550049

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)[NH2+]S(=O)(=O)O1.COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)[NH2+]S(=O)(=O)O1.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.11550049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  6
17  12  6
16  21  8
16  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$