70630416
  -OEChem-05072412182D

 41 43  0     1  0  0  0  0  0999 V2000
   10.5287    2.0707    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365    1.2974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242    0.4884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2365   -0.3207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771    0.9925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1897    1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    0.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  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
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  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  0  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
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  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 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAgAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQwCAAADCjH2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(iodomethyl)-3-methyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(iodanylmethyl)-3-methyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(iodomethyl)-7-keto-3-methyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17IN2O4S/c1-16(8-17)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-9-5-3-2-4-6-9/h2-6,11-12,14H,7-8H2,1H3,(H,18,20)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BCXPXVUNUOEOBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
459.99538

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17IN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
460.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CI

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.99538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  15  3
11  16  3
19  20  8
19  21  8
9  2  3
20  22  8
21  23  8
22  24  8
23  24  8
12  8  3

$$$$