56642849
  -OEChem-05181301302D

 48 49  0     1  0  0  0  0  0999 V2000
    3.1350    5.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9692    4.9214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    7.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    6.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    1.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   11.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    5.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0093    5.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0093    6.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    4.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294    4.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    5.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    5.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    4.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    3.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    2.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    1.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554    6.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1223    7.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   11.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   11.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 46  1  0  0  0  0
  9 31  2  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 12  1  1  0  0  0
 12 23  1  0  0  0  0
 12 36  1  0  0  0  0
 13 25  2  0  0  0  0
 14 27  1  0  0  0  0
 14 29  2  0  0  0  0
 15 29  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gahmRPYEgisAyXyfAIA8KlhCjkICJX4IFiLZJggxCEUEAAAFgKxkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N5O7S2.H2O/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7;/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27);1H2/b20-9+;/t10-,14-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HPRLWADTNARROR-AAUIGXPGSA-N

> <PUBCHEM_EXACT_MASS>
471.051855

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.46488

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O.O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.051855

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  5
14  27  8
14  29  8
16  32  6
2  28  8
2  29  8
27  28  8

$$$$