9571072
  -OEChem-04262412442D

 42 44  0     1  0  0  0  0  0999 V2000
    5.4641   -0.8174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2983   -1.3130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    0.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -2.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -1.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554   -2.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723    0.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384   -0.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3384    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   -1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272   -3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    0.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513    1.0086    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 35  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 40  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 32  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 28  1  6  0  0  0
 15 16  1  0  0  0  0
 15 29  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 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  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 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9571072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gajmRPYFgisAwXyfAAA8KlhCjkACJW4IFiCZJgg5CEUEAAAFgKwMSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-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-hydroxyimino-1-oxoethyl]amino]-3-(methoxymethyl)-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>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]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-hydroxyiminoacetyl]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-hydroxyimino-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-hydroximino-acetyl]amino]-8-keto-3-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HOGISBSFFHDTRM-GHXIOONMSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
413.04637556

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N5O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1=C(N2C(C(C2=O)NC(=O)C(=NO)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\O)/C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.04637556

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  28  6
2  26  8
2  27  8
24  26  8

$$$$