70483059
  -OEChem-04252409152D

 46 48  0     1  0  0  0  0  0999 V2000
    6.0690    1.7130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1179    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6567    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    2.1166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4658    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678   -1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714   -0.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302    0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    0.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140    0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    1.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222   -0.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796   -1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    4.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    4.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    3.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126   -4.3970    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 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  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
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70483059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADYjl2AayCINABgiIAiHSGAACAABgABAIiIGIAIkKID6g0TGEYAAmtgC4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6S)-6-[amino(methoxy)methyl]-3,3-dimethyl-7-oxo-2-(phenylmethyl)-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>S</I>)-6-[amino(methoxy)methyl]-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O4S/c1-16(2)17(15(21)22,9-10-7-5-4-6-8-10)19-13(20)11(12(18)23-3)14(19)24-16/h4-8,11-12,14H,9,18H2,1-3H3,(H,21,22)/t11-,12?,14+,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZRVPWCUDAGIYLT-AGTJRCRZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
350.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  14  6
18  19  8
18  20  8
19  22  8
20  23  8
22  24  8
23  24  8
14  7  3
8  17  6
9  25  6

$$$$