67859658
  -OEChem-05072421382D

 45 46  0     1  0  0  0  0  0999 V2000
    5.7868    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9692    3.6641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    6.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422    5.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150    3.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    4.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433    5.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9615    6.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    4.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0093    4.6556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0093    5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3306    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    3.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    4.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    3.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    4.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    2.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    2.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5737    5.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405    6.6031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    4.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 28  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 28  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67859658

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgEAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQQCAAADCjF1gShmRPIEgisAyXyfAAA8KlhCjgICJW4IEiKZBggxSEUEAAAFgKwkSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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;hydrobromide

> <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;hydrobromide

> <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;hydrobromide

> <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;hydrobromide

> <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;hydrobromide

> <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;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O4S2.BrH/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);1H/t9?,12-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KCNGQUAMALRMIS-ZHWMGRLRSA-N

> <PUBCHEM_EXACT_MASS>
487.99361

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17BrN6O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

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

> <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.Br

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.99361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  27  8
14  29  6
24  26  8
3  26  8
3  27  8
15  9  3

$$$$