70356170
  -OEChem-04252423422D

 53 55  0     1  0  0  0  0  0999 V2000
    4.6650    1.6667    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.3778    2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -1.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    3.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    1.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6650    0.0487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751   -0.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    3.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    1.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    3.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183   -0.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -2.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    3.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    4.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    4.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7081    4.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    3.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    3.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -3.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -4.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 42  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  6  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70356170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQACAAADIjF2AayCIMAAgiIAiHSGAACAABgABAIiAGIAIgKMDqgkTGEYAAkhgC4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2-benzyl-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-4-[dimethylamino(oxo)methyl]-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-2-(phenylmethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>)-2-benzyl-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4&lambda;<SUP>4</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-2-benzyl-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3,3-dimethyl-7-oxidanylidene-2-(phenylmethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-2-benzyl-4-(dimethylcarbamoyl)-7-keto-3,3-dimethyl-4-methylol-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N2O5S/c1-18(2)19(16(24)25,11-13-8-6-5-7-9-13)21-14(23)10-15(21)27(18,12-22)17(26)20(3)4/h5-9,15,22H,10-12H2,1-4H3,(H,24,25)/t15-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNRIPLZQQFFRIY-BEFAXECRSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
394.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1(CO)C(=O)N(C)C)CC2=O)(CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@](N2[C@H](S1(CO)C(=O)N(C)C)CC2=O)(CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  28  6
11  19  6
20  21  8
20  22  8
21  25  8
22  26  8
25  27  8
26  27  8

$$$$