6869
 OpenBabel05082101102D

 42 44  0  0  1  0  0  0  0  0999 V2000
    9.6813    0.4604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -0.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    0.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.1514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2691   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813   -1.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7220    0.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7220   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781   -0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    0.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489   -0.0811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797    0.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    0.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137   -1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797   -1.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425   -0.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5128   -3.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    2.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    3.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  1  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  6  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6869

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
547

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCzl0AayDoPABgiIACHSGAICCABgIBAIiIHOCIgOZjqkMT6XeCCk1hG4qAeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(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-carboxylic acid

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O5S/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)/t11-,12+,14-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
BPLBGHOLXOTWMN-MBNYWOFBSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
350.093643

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O5S

>  <PUBCHEM_MOLECULAR_WEIGHT>
350.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C

>  <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

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.093643

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  16  6
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  8  5
9  25  6

$$$$
