11082
  -OEChem-12110711252D

 26 27  0     1  0  0  0  0  0999 V2000
    5.2642    1.4498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514   -1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    1.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    1.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8520    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3049    1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3049    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    1.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  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 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
11082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgQQCAAADCjFwASCCANAAggIAAGQGAAAAABAABAAAIGIAAACQBggACAUQAAEFgCwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-0.3

> <PUBCHEM_EXACT_MASS>
216.056863

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
216.25748

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.056863

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_SUBSTANCE_ID>
5872

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02954

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.5.1.11

> <PUBCHEM_SUBSTANCE_SYNONYM>
551-16-6
6-Aminopenicillanate
6-Aminopenicillanic acid
C02954

> <PUBCHEM_GENERIC_REGISTRY_NAME>
551-16-6

> <PUBCHEM_XREF_EXT_ID>
C02954

> <PUBCHEM_GENBANK_PROTEIN_ID>
1431765
1431766
1431769
1431770
1431773
1431774
2624556
2624557
2624558
2624559
2624560
2624561
2624562
2624563
2624586
2624587
2624588
2624589
2624590
2624591
5542217
5542218
6573572
6573573
6573574
6573575
6573576
6573577
6573578
6573579
9955132
9955133
9955134
9955135
12084776
12084777
13786810
13786811
13786812
13786813
17942873
17942874
17942875
17942876
17942877
17942878
18158701
18158702
18158703
18158704
18158762
18158763
18158764
18158765
18158766
18158767
18158768
18158769
34809919
34809920
34809921
34809922
34809923
34809924
34809925
34809926
34809927
34809928
34811349
34811350
88192031
88192032
88192033
88192035
88192036
88192037
88192038
88192039
88192040

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02954

> <PUBCHEM_CID_ASSOCIATIONS>
11082  1

> <PUBCHEM_BONDANNOTATIONS>
10  6  5
7  15  6
9  14  6

$$$$