59000454
  -OEChem-04242421432D

 66 68  0     1  0  0  0  0  0999 V2000
    4.5981    2.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322    1.8640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518   -3.8403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    3.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229    0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910   -4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172   -4.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    2.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769    2.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    3.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    2.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    3.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966   -5.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358   -6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    3.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    1.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587    0.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007   -0.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -5.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0533   -5.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889   -2.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -3.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    3.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   -6.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741   -7.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0344   -6.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7294   -4.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897   -3.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528   -3.0577    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
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 18 13  1  1  0  0  0
 13 24  1  0  0  0  0
 13 43  1  0  0  0  0
 14 26  2  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 30  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  6  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 38  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59000454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAJgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgwUCCAADCjt1gajmRPYExisQyXyfIAA8KlhCjkICJW4IFiKZJggxSEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-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-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-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-[(<I>E</I>)-4-diethoxyphosphorylbut-2-enoxy]iminoacetyl]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-[(E)-4-diethoxyphosphorylbut-2-enoxy]iminoacetyl]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-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-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-[(E)-4-diethoxyphosphorylbut-2-enyl]oximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N5O8PS2/c1-4-13-11-37-20-16(19(29)27(20)17(13)21(30)31)25-18(28)15(14-12-38-22(23)24-14)26-33-9-7-8-10-36(32,34-5-2)35-6-3/h4,7-8,12,16,20H,1,5-6,9-11H2,2-3H3,(H2,23,24)(H,25,28)(H,30,31)/b8-7+,26-15-/t16-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XCBRBYQUXUCNAQ-BFSBWMGKSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
585.11169221

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N5O8PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
585.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(C/C=C/CO/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)OCC

> <PUBCHEM_CACTVS_TPSA>
236

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
585.11169221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  13  5
15  28  8
15  30  8
17  39  6
2  29  8
2  30  8
28  29  8

$$$$