70553819
  -OEChem-04232402422D

 58 61  0     1  0  0  0  0  0999 V2000
    9.6813    2.4709    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.9903    3.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    1.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    2.8746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    2.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2691    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    0.8529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7220    2.1660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7220    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0781    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829   -2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010   -4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    3.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429    0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425    1.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797    2.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797    0.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4425    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    3.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    3.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119   -2.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776   -1.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    4.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8766   -3.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -1.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -4.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    4.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    4.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    3.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -4.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  1  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 11  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 42  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 24 49  1  0  0  0  0
 25 30  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 32  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70553819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjl2AayCIPABAqIAiHSGEBKAABgABAIiIGICIgKZjqgtTmXMAAk1gG4qAeYyOCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(m-tolyl)acetyl]amino]-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)-1-oxoethyl]amino]-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl (2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,3-dimethyl-6-[[2-(3-methylphenyl)acetyl]amino]-4,7-dioxo-4&lambda;<SUP>4</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
benzyl (2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)acetyl]amino]-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) (2S,4S,5R,6R)-3,3-dimethyl-6-[2-(3-methylphenyl)ethanoylamino]-4,7-bis(oxidanylidene)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4S,5R,6R)-4,7-diketo-3,3-dimethyl-6-[[2-(m-tolyl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O5S/c1-15-8-7-11-17(12-15)13-18(27)25-19-21(28)26-20(24(2,3)32(30)22(19)26)23(29)31-14-16-9-5-4-6-10-16/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNWVYQGZBKDUOH-QDPLVMMJSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
454.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)CC(=O)NC2C3N(C2=O)C(C(S3=O)(C)C)C(=O)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C([S@@]3=O)(C)C)C(=O)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1  10  5
11  16  6
20  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  32  8
30  32  8
12  8  5
9  33  6

$$$$