25058126
  -OEChem-09272320532D

 47 47  0     1  0  0  0  0  0999 V2000
    5.4641    1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3923    0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 25  2  0  0  0  0
 15  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  2  0  0  0  0
 18 11  1  1  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  1  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25058126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQCAAADCjFwASACALAAgioAwHyHAQAAABgABAAAIGoABgCQBoggSAUQAAGVgCwAAGYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(R)-[[(6R)-6-amino-6-carboxy-hexanoyl]amino]-carboxy-methyl]-5-methylene-2H-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(R)-[[(6R)-6-amino-6-carboxy-1-oxohexyl]amino]-carboxymethyl]-5-methylene-2H-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(<I>R</I>)-[[(6<I>R</I>)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2<I>H</I>-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(R)-[[(6R)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(1R)-1-[[(6R)-6-azanyl-7-oxidanyl-7-oxidanylidene-heptanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(R)-[[(6R)-6-amino-6-carboxy-hexanoyl]amino]-carboxy-methyl]-5-methylene-2H-1,3-thiazine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGKXEMYIHDYWCZ-JFUSQASVSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
387.11002119

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
205

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.11002119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
18  11  5
17  36  5
15  9  6

$$$$