59758731
  -OEChem-05102418342D

 47 49  0     1  0  0  0  0  0999 V2000
    4.5981   -0.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -0.9037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -2.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769    0.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    0.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    0.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4567   -2.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4356   -3.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725   -4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6327   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4207   -3.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8606   -2.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1022   -1.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    0.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853    1.4179    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 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  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 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 23  1  0  0  0  0
 10 28  2  0  0  0  0
 11 28  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59758731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQQCAAADCjF1gSjmRPIEgisAyXyfAAA8KlhCjkICJW4IFiKZJggxCEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N5O4S2/c1-4-8-5-27-15-11(14(24)22(15)12(8)16(25)26)21-13(23)10(19-7(2)3)9-6-28-17(18)20-9/h4,6-7,11,15H,1,5H2,2-3H3,(H2,18,20)(H,21,23)(H,25,26)/t11-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MVMDEJDPJASCPK-IAQYHMDHSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
421.08784645

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N5O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N=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>
421.08784645

> <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>
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  28  8
12  29  6
2  27  8
2  28  8
23  27  8
13  8  5

$$$$