443392
  -OEChem-05221309162D

 43 45  0     1  0  0  0  0  0999 V2000
   10.6404    1.2974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    0.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2282    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -0.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6811    0.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6811   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9494   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017    0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6728    1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6728   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388   -0.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.5269    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 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  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 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyyIPAAgiIAiXSWACCAABgAhAIiIGIZIgKYDqglbGUYABklgC4yAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STWKKPXWUYGWTR-MBNYWOFBSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
349.109627

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.40476

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.109627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  6
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  7  5
9  25  6

$$$$