70635444
  -OEChem-04232410462D

 47 49  0     1  0  0  0  0  0999 V2000
    8.4540    0.3672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    1.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -2.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -2.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029   -0.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4946    0.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4540   -1.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0418   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4982    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   -1.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    0.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864   -1.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152   -0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855   -3.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCzF2AayCIPABgiIAiHSGAKCAABgABAIiIHIBIkKYDqglTWVYABklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O5S/c1-16(2)11(13(22)23)20-14(24)17(25-3,15(20)26-16)19-12(21)10(18)9-7-5-4-6-8-9/h4-8,10-11,15H,18H2,1-3H3,(H,19,21)(H,22,23)/t10?,11-,15+,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPVHMXMIVFGMQQ-XVHYVJIESA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
379.12019195

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.12019195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  27  6
12  17  6
11  2  6
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
20  9  3

$$$$