59000495
  -OEChem-05092412512D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5981   -0.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -1.3864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -2.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769   -0.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    0.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724   -0.3950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754   -0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -3.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325   -3.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343   -2.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 13  8  1  1  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  6  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 36  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
59000495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQQCAAADCjF1gSjmRPIEgisAyXyfAAA8KlhCjkICJW4IFiKZJggxCEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methylimino-1-oxoethyl]amino]-3-ethenyl-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-(2-amino-1,3-thiazol-4-yl)-2-methyliminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N5O4S2/c1-3-6-4-25-13-9(12(22)20(13)10(6)14(23)24)19-11(21)8(17-2)7-5-26-15(16)18-7/h3,5,9,13H,1,4H2,2H3,(H2,16,18)(H,19,21)(H,23,24)/t9-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVSDLVPRCSOLPI-NOZJJQNGSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
393.05654632

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N5O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

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

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

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.05654632

> <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>
0

> <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>
10  23  8
10  26  8
12  27  6
2  24  8
2  26  8
23  24  8
13  8  5

$$$$