59000533
  -OEChem-05092406342D

 54 56  0     1  0  0  0  0  0999 V2000
    4.5981    0.6857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    0.1901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -3.8403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    2.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769    1.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    1.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    1.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461   -4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723   -4.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    0.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -0.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -1.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -2.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476   -4.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844   -5.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -4.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -4.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   -4.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   -3.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -0.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    1.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    2.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 11  1  1  0  0  0
 11 22  1  0  0  0  0
 11 35  1  0  0  0  0
 12 24  2  0  0  0  0
 13 28  1  0  0  0  0
 13 32  2  0  0  0  0
 14 32  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  6  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  2  0  0  0  0
 29 46  1  0  0  0  0
 29 47  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
M  END
> <PUBCHEM_COMPOUND_CID>
59000533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
935

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAJgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgwUCCAADCjt1gajmRPYEiisQyXyfAAA8KlhCjkICJW4IFiKZJggxCEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(2-dimethylphosphorylethoxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-dimethylphosphorylethoxyimino)ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(2-dimethylphosphorylethyloximino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N5O6PS2/c1-4-9-7-31-16-12(15(25)23(16)13(9)17(26)27)21-14(24)11(10-8-32-18(19)20-10)22-29-5-6-30(2,3)28/h4,8,12,16H,1,5-7H2,2-3H3,(H2,19,20)(H,21,24)(H,26,27)/b22-11-/t12-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHMMKAICTBUUBD-WGHMCSAXSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
499.07491278

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N5O6PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CP(=O)(C)CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CP(=O)(C)CCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C=C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.07491278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  11  5
13  28  8
13  32  8
15  33  6
2  31  8
2  32  8
28  31  8

$$$$