5487888
  -OEChem-05072416542D

 41 43  0     1  0  0  0  0  0999 V2000
    3.7320   -0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662   -1.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8660    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
    7.5393    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064    0.8702    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
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    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
    3.7320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3094   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -1.4452    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
    2.8660    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5525    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -3.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 36  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjF1gajmRPYEgisAwXyfAAA8KlhCjkACJW4IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-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-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>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-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-methyl-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-methyl-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-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQLRYUCJDNBWMV-GHXIOONMSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
397.05146094

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.05146094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  23  8
11  25  8
13  27  6
2  24  8
2  25  8
23  24  8
14  9  5

$$$$