6335986
  -OEChem-06181319182D

 45 47  0     1  0  0  0  0  0999 V2000
    5.4641   -0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2983   -1.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723    0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0664   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267   -3.6477    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 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  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>
6335986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gajmRPYFgisAwXyfAAA8KlhCjkACJW4IFiCZJgg5CEUEAAAFgKwMSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/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>
WYUSVOMTXWRGEK-HBWVYFAYSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
427.062025

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N5O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.45538

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.062025

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  10  5
12  24  8
12  27  8
14  29  6
2  26  8
2  27  8
24  26  8

$$$$