44159359
  -OEChem-05142408062D

 51 52  0     1  0  0  0  0  0999 V2000
    7.8357    7.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    5.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756    4.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228    4.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434    6.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   10.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    9.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    6.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    8.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    7.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4235    6.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    6.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8763    7.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8763    6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    7.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325    6.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    5.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    7.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    8.4909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5321    8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    9.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    8.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    7.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    8.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    7.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    7.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    8.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    5.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    7.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    6.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    7.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    7.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680    5.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969    6.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    8.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    8.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    3.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    9.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225    9.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    6.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   10.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 43  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 48  1  0  0  0  0
  8 26  2  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 18 14  1  1  0  0  0
 14 23  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  6  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44159359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABgAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjF2ASyCIPAAoiIAiHSGDACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[(2-carboxy-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[(2-carboxy-2-phenyl-acetyl)amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S.H2O4S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;1-5(2,3)4/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);(H2,1,2,3,4)/t9?,10-,11+,14-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYNFPZZWIOLYGK-GJUCOGTPSA-N

> <PUBCHEM_EXACT_MASS>
476.05593719

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
232

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.05593719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  14  5
15  32  6
17  22  6
24  26  3
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$