70587985
  -OEChem-04192402222D

 57 60  0     1  0  0  0  0  0999 V2000
    9.2365    2.7323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410   -0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430    0.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    1.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    3.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    1.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2854    2.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7500   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364   -4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -0.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    2.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    2.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    3.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146    1.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    1.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9564    2.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    3.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -0.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    3.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    4.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303   -2.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209   -2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    4.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -3.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515   -3.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716   -4.6560    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 18  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  6  0  0  0
  7 17  1  0  0  0  0
  7 43  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 32  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 22 50  1  0  0  0  0
 23 29  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADKjl2AayCIPABAiIAiHSGAACAABgABAIiIGICIgKZjqgtTmXMAAk1gG4qAeYyKCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O4S/c1-23(2)24(3,22(29)30-15-17-12-8-5-9-13-17)26-20(28)19(21(26)31-23)25-18(27)14-16-10-6-4-7-11-16/h4-13,19,21H,14-15H2,1-3H3,(H,25,27)/t19-,21+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXMGYQXPIXALKS-LEEZEASISA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
438.16132849

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)(C)C(=O)OCC4=CC=CC=C4)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)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.16132849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
20  22  8
20  23  8
21  24  8
21  25  8
22  28  8
23  29  8
24  26  8
25  27  8
26  30  8
27  30  8
28  31  8
29  31  8
11  7  6
8  13  5
9  32  6

$$$$