69247014
  -OEChem-04162400052D

 49 50  0     1  0  0  0  0  0999 V2000
    4.0010    2.0691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    4.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    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
    4.8671    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810    1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923    0.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.5691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8753    2.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8753    3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    1.4047    0.0000 C   0  0  3  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
    9.2196    1.6615    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
    9.4804    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252    0.9530    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
   10.4468    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    1.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    2.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429    3.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7635    0.3544    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
   10.6085    3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    1.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    8.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    8.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 28  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  3  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  1  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 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69247014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiXSWACCAABgIBAIiIGODMgKZjqilTOUcABk1hG4mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,7<I>R</I>)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O5S.H2O/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);1H2/t12?,13-,17-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ALYUMNAHLSSTOU-PYZSXRIFSA-N

> <PUBCHEM_EXACT_MASS>
407.11510657

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.11510657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  10  3
11  29  6
20  22  1
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8
12  9  5

$$$$