51722982
  -OEChem-04192405302D

 46 48  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150    1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2529   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150   -1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0093   -0.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0093    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0592   -2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5808   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2864   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879   -1.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271   -2.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768   -0.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8975   -2.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7425    0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4631   -2.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904   -1.1018    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 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  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
 11  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
 18  9  1  1  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  1  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 17  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 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  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 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51722982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiXSWACCAABgIBAIiIGODMgKZjqilTOUcABk1hG4mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <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)/b3-2-/t12-,13+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDLWHQDACQUCJR-VONSTXMMSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <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)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\C1=C(N2[C@H]([C@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  28  5
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
11  8  6
18  9  5

$$$$