70611666
  -OEChem-04232421062D

 38 40  0     1  0  0  0  0  0999 V2000
    7.9689   -1.6126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -3.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210   -4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301   -1.1126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4218   -1.1084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3812   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -2.4216    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6902   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    1.2741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5321    2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -0.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -0.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -0.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427   -2.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170   -0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -4.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    3.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154    4.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11  9  1  1  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjF2ASwCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-6-[(2-carboxy-2-phenylacetyl)amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6S)-6-[(2-carboxy-2-phenylacetyl)amino]-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O6S/c18-11(9(14(20)21)7-4-2-1-3-5-7)16-10-8-6-24-13(15(22)23)17(8)12(10)19/h1-5,8-10,13H,6H2,(H,16,18)(H,20,21)(H,22,23)/t8?,9?,10-,13?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCBFAVBWXINIRY-ITGBVKDJSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
350.05725734

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(=O)N2C(S1)C(=O)O)NC(=O)C(C3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2[C@@H](C(=O)N2C(S1)C(=O)O)NC(=O)C(C3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.05725734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  3
14  15  3
17  16  3
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
11  9  5

$$$$