115340
  -OEChem-05142408222D

 43 44  0     1  0  0  0  0  0999 V2000
    8.8012    0.1371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    1.6060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745    2.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -1.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700   -1.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359    2.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    2.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5673   -1.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.2683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7523    0.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9779    0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7023   -0.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5313   -0.5633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0240   -0.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4428    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -3.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    1.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4238    1.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -0.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -1.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964    3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050   -1.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -3.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -3.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -3.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
 18  4  1  1  0  0  0
 20  5  1  6  0  0  0
  5 25  1  0  0  0  0
 21  6  1  6  0  0  0
  6 35  1  0  0  0  0
  7 23  1  0  0  0  0
  7 36  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 25  2  0  0  0  0
 19 14  1  1  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 24  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAJAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAASAAAAAAAAHgQQCCAADHzlwAaCCABABxgIQAGQGIIAAAAAABAAAIFAAAADABYggAQDQAAHMAAjAAH+7fzcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5S,6R,7R,8R)-6-acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5S,6R,7R,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>,7<I>R</I>,8<I>R</I>)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,4R,5S,6R,7R,8R)-6-acetyloxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5S,6R,7R,8R)-6-acetyloxy-4-aminocarbonyl-7-azanyl-4-oxidanyl-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5S,6R,7R,8R)-6-acetoxy-7-amino-4-carbamoyl-4-hydroxy-8-phosphonooxy-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5-,6-,7+,10+,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVAAUIDYGIWLMB-ZXPAPMLESA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
416.02906753

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N2O11PS

> <PUBCHEM_MOLECULAR_WEIGHT>
416.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1C(C(C2(CSC(C1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1[C@H]([C@H]([C@@]2(CS[C@]([C@H]1O2)(C(=O)N)O)C(=O)O)OP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
254

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.02906753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
19  14  5
16  23  6
17  27  5
18  4  5
20  5  6
21  6  6

$$$$