60114940
  -OEChem-05142407162D

 45 47  0     1  0  0  0  0  0999 V2000
    4.5981   -0.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -0.5494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    2.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    0.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -2.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769    0.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342   -3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -0.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -1.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728   -3.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775   -3.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    1.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3005   -4.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -4.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791   -3.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  2  3  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  6  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60114940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gajmRPYEgisAyXyfAAA8KlhCjkICJW4IFiKZJggxCEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[2-(2-aminothiazol-4-yl)-2-ethoxyimino-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-[[2-(2-amino-4-thiazolyl)-2-ethoxyimino-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-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]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-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-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-[[2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O5S2/c1-3-7-5-27-14-10(13(23)21(14)11(7)15(24)25)19-12(22)9(20-26-4-2)8-6-28-16(17)18-8/h3,6,10,14H,1,4-5H2,2H3,(H2,17,18)(H,19,22)(H,24,25)/t10-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFCOEPIZRLNQOP-QMTHXVAHSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
423.06711101

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCON=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>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.06711101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  1
11  24  8
11  26  8
13  29  6
2  25  8
2  26  8
24  25  8
14  9  5

$$$$