67859659
  -OEChem-04252400142D

 43 45  0     1  0  0  0  0  0999 V2000
    4.5981   -1.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4322   -2.0363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -1.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1769   -1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4246    0.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1501   -1.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4724   -1.0449    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4724   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8166   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -1.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -2.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110   -2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036    0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7623   -1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7590   -1.8678    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 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
 11 27  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 27  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  6  0  0  0
 14 15  1  0  0  0  0
 14 29  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 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67859659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQQCAAADCjF1gShmRPIEgisAyXyfAAA8KlhCjgICJW4IEiKZBggxSEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O4S2/c1-2-6-4-26-12-9(11(23)21(12)10(6)13(24)25)19-8(22)3-7-5-27-15(18-7)20-14(16)17/h2,5,9,12H,1,3-4H2,(H,19,22)(H,24,25)(H4,16,17,18,20)/t9?,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADOSUHWVMDGLTM-FFFFSGIJSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
408.06744536

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N6O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(N2C(C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.06744536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  28  6
2  25  8
2  26  8
23  25  8
14  8  3
9  23  8
9  26  8

$$$$