70589863
  -OEChem-05132419482D

 44 46  0     1  0  0  0  0  0999 V2000
    9.2365    1.1288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410   -2.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.4892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2854    0.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    0.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -2.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815   -0.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9564    0.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425   -2.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.0545    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 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
 11  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  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 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70589863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADKjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAklgC4iAcYiICOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4S/c1-16(2)17(3,15(22)23)19-13(21)12(14(19)24-16)18-11(20)9-10-7-5-4-6-8-10/h4-8,12,14H,9H2,1-3H3,(H,18,20)(H,22,23)/t12-,14-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMWPAQMGEQSIQQ-MRRJBJDNSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
348.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)(C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.11437830

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
11  7  5
8  13  5
9  25  6

$$$$