22817954
  -OEChem-04262411552D

 39 41  0     1  0  0  0  0  0999 V2000
    5.2642    2.2506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708    0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    0.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8520    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.9416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3048    1.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3048    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -1.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -3.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    2.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666    0.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743   -0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    1.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    2.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    2.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092    0.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    3.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -1.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -3.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117   -2.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -3.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
 10  6  1  1  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  6  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22817954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADKjF2ASyCINAAgiIAiHSGAACAABgABAIiIGIAIgKYDqgkTGUYAAklgC4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-azanyl-3,3-dimethyl-7-oxidanylidene-2-(phenylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3S/c1-14(2)15(13(19)20,8-9-6-4-3-5-7-9)17-11(18)10(16)12(17)21-14/h3-7,10,12H,8,16H2,1-2H3,(H,19,20)/t10-,12-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBIPSPUYLPJHOD-HCKVZZMMSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
306.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)N)(CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@](N2[C@H](S1)[C@@H](C2=O)N)(CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
10  6  5
7  15  6
9  22  6

$$$$