70634282
  -OEChem-05062417342D

 57 59  0     1  0  0  0  0  0999 V2000
    8.4540    1.0234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    1.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    2.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.7144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4540   -0.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0418    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    0.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4946   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    2.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3540   -2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    1.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    0.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    1.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -0.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    2.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    1.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -4.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035   -4.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -3.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -3.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436   -2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   -2.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    4.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  6  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70634282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQAAAADGzF2ASyCIPABAiIAiHSGAACAABgABAIiAGIAIgKYDqglTGXIAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O4S2/c1-19(2,3)27-16(25)15-20(4,5)29-18-21(28-6,17(26)23(15)18)22-14(24)12-13-10-8-7-9-11-13/h7-11,15,18H,12H2,1-6H3,(H,22,24)/t15-,18+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BCFCDOFKHLZEIF-KLHJMIIUSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
436.14904973

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)CC3=CC=CC=C3)SC)C(=O)OC(C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.14904973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  16  6
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
12  8  5
9  30  6

$$$$