68718
  -OEChem-04242416342D

 49 51  0     1  0  0  0  0  0999 V2000
    3.7320   -0.9212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2948   -2.2323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    0.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5516   -3.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380   -1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -2.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283   -2.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064   -0.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -1.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8835   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -2.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -2.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -2.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.4919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827   -0.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666   -3.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4205   -2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604   -1.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1020   -1.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 21 11  1  1  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 26  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  6  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgQQSAAADCjF2ASyyIPAAgqIAiXSWHCCAABgAhAIiIGIZMgKZDqglbGUMABglgC42QcYiYCeAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,7<I>R</I>)-7-[[(2<I>R</I>)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2R)-2-azanyl-2-[3-(methylsulfonylamino)phenyl]ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFKRKCHCYWQZLY-XHBSWPGZSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
440.08242672

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N4O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
193

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.08242672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  5
21  11  5
13  30  6
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$