74070208
  -OEChem-05112420282D

 48 48  0     1  0  0  0  0  0999 V2000
    2.2690    2.0691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    4.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   10.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    8.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1433    2.5650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1433    3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    1.4047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4875    1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    1.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    1.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    1.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    1.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    3.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    0.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765    3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5971    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244    1.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491   11.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   11.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    8.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    8.5010    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 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 27  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74070208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiXSWACCAABgIBAIiIGODMgKZjqilTOUcABk1hG4mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O5S.2H2O/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);2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
ITOSUBVLAFRWPB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
399.11002119

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O.O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.11002119

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  3
13  10  3
21  11  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$