74686536
  -OEChem-05112422342D

 42 44  0     1  0  0  0  0  0999 V2000
    3.7320   -0.6358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8642    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499   -0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -2.2656    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1358    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6064   -0.1400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6064    0.8683    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
    2.8660   -0.1358    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
    7.2785   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -1.3002    0.0000 C   0  0  3  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
    3.7320    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8835   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -0.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.4595    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
    7.5616   -2.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219   -2.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    0.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2874   -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 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 25  1  0  0  0  0
  6 42  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 28  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 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  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 25  1  0  0  0  0
 24 41  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
74686536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiXSWACCAABgIBAIiIGODMgKZjqilTOUcABk1hG4mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
BOEGTKLJZSQCCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
363.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
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>
363.08889182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  1  3
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
11  8  3
17  9  3

$$$$