5459211
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    3.3328    3.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243    2.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    4.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    2.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    2.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995   -0.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -3.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    2.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8701    1.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -0.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3243    0.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0844    0.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1269    1.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0746    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    1.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    0.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408   -2.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4762   -2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423   -1.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -1.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -2.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979   -4.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5452    1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133    0.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 35  1  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  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 19  1  0  0  0  0
 16 29  1  1  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  6  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5459211

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
808

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzvABgAAAAAAAAAAAAAABYAWAAAAAAAAAAAAAAAAABgAAAHgQUSAAADGzF1gSjmRLYEoisAQXyfDIA8KlhCjkAAJX4IBiBYJggxCEUQAAAFgKBACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-[1-(2-aminothiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2<I>S</I>,3<I>S</I>)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxidanylidene-1-sulfo-azetidin-3-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[1-(2-aminothiazol-4-yl)-2-keto-2-[[(3S,4S)-2-keto-4-methyl-1-sulfo-azetidin-3-yl]amino]ethylidene]amino]oxy-2-methyl-propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WZPBZJONDBGPKJ-IYZXUIDESA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
435.051855

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H17N5O8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
435.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N

>  <PUBCHEM_CACTVS_TPSA>
238

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.051855

>  <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>
1

>  <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>
17  12  5
14  23  8
14  28  8
16  19  6
2  26  8
2  28  8
23  26  8

$$$$
