70486370
  -OEChem-04262401232D

 43 44  0     1  0  0  0  0  0999 V2000
    6.0690    1.3254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -1.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    0.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838    2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0690   -0.2926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1096    1.0206    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6567    0.5164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1096    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.7291    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3780   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4658   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597   -1.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -0.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    0.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617    1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809   -0.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -4.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -4.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    3.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    4.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    3.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  6  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
70486370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQACAAADTzlwAaCCAMABggIAAGQGAAAAABAABAAAAEIAAACEBwggAAHQAAHJgCwAABCAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-2,3-bis(acetoxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-2,3-bis(acetoxymethyl)-6-(1-hydroxyethyl)-7-keto-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO8S/c1-6(16)10-11(19)15-9(4-22-7(2)17)14(13(20)21,24-12(10)15)5-23-8(3)18/h6,9-10,12,16H,4-5H2,1-3H3,(H,20,21)/t6?,9?,10?,12-,14?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KOMUPORWPYATFL-GOEYNLOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
361.08313774

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19NO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C2N(C1=O)C(C(S2)(COC(=O)C)C(=O)O)COC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1[C@@H]2N(C1=O)C(C(S2)(COC(=O)C)C(=O)O)COC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.08313774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  25  6
12  17  3
13  15  3
14  18  3
16  3  3

$$$$