65755
  -OEChem-05042417212D

 40 43  0     1  0  0  0  0  0999 V2000
    7.0468   -1.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.4538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540   -0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -1.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -1.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -2.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6241   -1.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8809   -2.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211   -1.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   -1.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902   -2.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597   -2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2890   -0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 17  9  1  1  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  2  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  6  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBz+ABgAAAAAAAAAAAAAABYAWLAAAAgAAAAAAAQAAAB4AAAHgQYCAAADCjFwASFGAfIAgiuAgXRfAAQAQNQgJAVSIGIAECCRAggCCAUEAAAFgKwEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-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>)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-8-keto-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DZMVCVMFETWNIU-LDYMZIIASA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
440.01436441

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N8O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4

> <PUBCHEM_CACTVS_TPSA>
235

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.01436441

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  27  8
11  14  8
12  15  8
12  26  8
13  14  8
13  27  8
15  28  8
16  29  6
3  26  8
3  28  8
17  9  5

$$$$