23663400
  -OEChem-04192418462D

 32 33  0     1  0  0  0  0  0999 V2000
    4.6650    1.6561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139   -2.6072    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3560    2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    0.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    0.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7139    1.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6650    0.0381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7056    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    1.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    2.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    2.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 15  1  0  0  0  0
 13 22  1  6  0  0  0
 14 19  1  6  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23663400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuCBAAAAAAAAAAAAAAABYAWLAAAAAAAAABYAAAAABgAAAHgQIAAAADCjFwgSuiBMIAAqqABG3XHBIBARRkhAYQAGYMAACQBggwCAUAAAEBgCwAAAkAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1-triazolylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>,3<I>S</I>,5<I>R</I>)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4&lambda;<SUP>6</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,3S,5R)-3-methyl-4,4,7-tris(oxidanylidene)-3-(1,2,3-triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,3S,5R)-4,4,7-triketo-3-methyl-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFMIKMMOLPNEDG-QVUDESDKSA-M

> <PUBCHEM_EXACT_MASS>
322.03478492

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N4NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
322.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.03478492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  21  8
12  18  6
13  22  6
14  19  6
20  21  8
9  10  8
9  20  8

$$$$