33672
  -OEChem-04242416062D

 54 57  0     1  0  0  0  0  0999 V2000
    9.2365   -0.7618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -2.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -4.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -3.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    1.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -2.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771   -1.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    0.0936    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -2.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    0.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -4.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -1.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    2.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    4.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    4.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    5.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  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
 13  9  1  1  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  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  6  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgQQCAAADSzF2ASyDoPABgiIAiHSGAACCABgIBAIiIGOCIgOZj6stTuWeiCm9hG4qAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NZDASSHFKWDBBU-KVMCETHSSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
454.11985760

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.11985760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  33  6
12  17  6
19  18  3
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
13  9  5

$$$$