74685689
  -OEChem-05062414552D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4641   -0.6358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8642    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5820   -0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554   -2.2656    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1358    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3384   -0.1400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3384    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -1.3002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3883   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6155   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -0.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537   -1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -2.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539   -2.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5059    0.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266   -2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0716    0.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7922   -1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195   -0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 27  1  0  0  0  0
  6 46  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  3  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
74685689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiXSWACCAABgIBAIiIGODMgKZjqilTOUcABk1hG4mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[2-ammonio-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[2-azaniumyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[2-ammonio-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WDLWHQDACQUCJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
389.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)[NH3+])SC1)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)[NH3+])SC1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  3
19  21  1
20  22  8
20  23  8
22  24  8
23  25  8
24  27  8
25  27  8
11  8  3
17  9  3

$$$$