70604347
  -OEChem-04242413542D

 45 46  0     1  0  0  0  0  0999 V2000
    8.4540    0.5479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -3.7154    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.4967    1.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.7643    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7412   -2.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.2389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4946    0.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4540   -1.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0418   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    1.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    0.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -1.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -1.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    2.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    0.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  3  1  6  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70604347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OCBAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADCzF2AayCIPABAiIAiHSGAICAABgABAIiAHIAIkKYDqglTWVIAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2<I>S</I>,5<I>R</I>,6<I>S</I>)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
sodium;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2S,5R,6S)-7-keto-6-methoxy-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O5S.Na/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)25-16)18-11(20)9-10-7-5-4-6-8-10;/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22);/q;+1/p-1/t12-,15+,17-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILGFBVARPUOXQO-KFQZAATASA-M

> <PUBCHEM_EXACT_MASS>
386.09123717

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N2NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[O-])C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[O-])C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.09123717

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
12  17  6
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
11  3  6

$$$$