Mrv1572004221604512D          

 40 41  0  0  1  0            999 V2000
    4.7360    3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0633    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    1.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    3.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    3.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -1.9749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.1729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6404    2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -2.7659    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.9639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.7390    0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  1  4  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 20 21  1  6  0  0  0
 22 19  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25  1  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 13  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 15  1  0  0  0  0
 31 16  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 34  2  1  0  0  0  0
 20 34  1  1  0  0  0
 35  7  1  0  0  0  0
 35 18  1  0  0  0  0
 36  8  1  0  0  0  0
 36 19  1  0  0  0  0
 39 12  1  0  0  0  0
 18 40  1  1  0  0  0
M  CHG  4  27  -1  28  -1  37   1  38   1
M  END
> <DATABASE_ID>
CHEM018425

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[H]C(C(O)=O)(C([O-])=N[C@]1(OC)C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3C)CO[C@]12[H])C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/q;2*+1/p-2/t12?,18-,20+;;/m1../s1

> <INCHI_KEY>
GRIXGZQULWMCLU-HUTAOCTPSA-L

> <FORMULA>
C20H18N6Na2O9S

> <MOLECULAR_WEIGHT>
564.44

> <EXACT_MASS>
564.06513592

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74248476175312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.9913801923333339

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.275378456244022

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.637793558130114

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5091802387917967

> <JCHEM_POLAR_SURFACE_AREA>
215.44999999999996

> <JCHEM_REFRACTIVITY>
155.32640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-carboxy-N-[(6R,7R)-2-carboxy-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-oxidophenyl)ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Moxalactam disodium

> <CAS>
64953-12-4

$$$$