57602690
  -OEChem-05132414592D

 45 47  0     1  0  0  0  0  0999 V2000
    5.4641   -0.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    0.0627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1610   -2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554   -2.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585   -1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2311   -1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384    0.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429    0.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2983   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9002   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063    0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7137   -0.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268   -1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -3.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385   -4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 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>
57602690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjF1gajmRPYEgisAwXyfAAA8KlhCjkACJW4IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[(methylthio)methyl]-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<I>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N5O5S3/c1-25-19-8(7-5-28-15(16)17-7)11(21)18-9-12(22)20-10(14(23)24)6(3-26-2)4-27-13(9)20/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8+/t9-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDKPLEHAUXKWLH-LMCFTXQDSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
443.03918218

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N5O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.03918218

> <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>
15  10  5
12  24  8
12  27  8
14  29  6
24  26  8
3  26  8
3  27  8

$$$$