23662343
  -OEChem-04242406142D

 44 45  0     1  0  0  0  0  0999 V2000
    4.7153    3.6983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.2365    0.2036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -2.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.7329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1266    2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.1054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242   -0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -1.4145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.1013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.0590    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897    0.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23662343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAQAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADSjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate

> <PUBCHEM_IUPAC_NAME>
potassium;3-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxo-2-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;3-[(2-carboxy-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-oxidanylidene-2-phenyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;3-[(2-carboxy-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-3-keto-2-phenyl-propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DNAXYSPCMDEAQB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
416.04443892

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17KN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)O)C.[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)O)C.[K+]

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.04443892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  3
13  18  3
11  2  3
20  22  3
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$