23676814
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    9.6302   -3.6222    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.6813    0.6411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -2.6711    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9685   -2.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    1.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2691   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813   -0.9769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7220    0.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7220   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    0.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -0.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797    0.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137   -1.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797   -1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -0.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    1.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    2.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    3.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.8047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  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 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  1  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  6  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 19  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23676814

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
553

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAQAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADCzl0AayDoPABAiIACHSGAICCABgIBAIiIHOCIgOZjqkMT6XOCCk1hG4qAeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HCTVWSOKIJULET-LQDWTQKMSA-M

>  <PUBCHEM_EXACT_MASS>
388.049524

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H17KN2O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
388.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.049524

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
1  4  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  26  6
12  17  6
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
13  9  5

$$$$
