6537446
  -OEChem-05052411552D

 63 67  0     1  0  0  0  0  0999 V2000
    7.1962   -0.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0303   -0.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210   -2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1760    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -0.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874   -1.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7750    0.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044    0.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0705    0.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0705    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7735    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    2.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    2.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616   -3.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7985   -3.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -3.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0166    0.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 25  2  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 33  2  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 25  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 30 12  1  1  0  0  0
 12 33  1  0  0  0  0
 12 58  1  0  0  0  0
 13 34  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  2  0  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  6  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6537446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+ABgAAAAAAAAAAAAAABYAWAAAAAsWLEAAAAQAAABgAAAHgQUQAAADijFwwaDGAfYEAisAwfwfACA0AlAALkBCIGoAECCTBogwCAUEAAAFgKwAQAUAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-1-oxoethyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-[(4-aminocarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyloximino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUVHVMCKLDZLGN-TVNFHGJBSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
550.14167293

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N8O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
550.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
260

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
550.14167293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
30  12  5
14  35  8
14  36  8
15  35  8
2  15  8
2  36  8
29  54  6

$$$$