Mrv1572004221605302D          

 34 33  0  0  1  0            999 V2000
    2.0034   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -5.8403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -5.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2333   -5.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -7.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910   -6.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -8.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -5.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -3.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.5684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2333   -5.8684    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5950   -4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -7.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -5.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -6.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -7.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -5.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -6.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -1.7434    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2333   -6.6934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4088   -5.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -4.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  4  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
  8 16  1  1  0  0  0
 16  9  2  0  0  0  0
 17  7  2  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  2  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  1  0  0  0  0
 27  1  1  0  0  0  0
 27 12  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29 11  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
  5 33  1  6  0  0  0
  8 34  1  6  0  0  0
M  CHG  4  20  -1  21  -1  31   1  32   1
M  END
> <DATABASE_ID>
CHEM019197

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].[H][C@]1(COC(O)=N)N(C(=O)[C@@]1([H])N=C([O-])C(=N/OCC([O-])=O)\C1=CSC(=N)N1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1

> <INCHI_KEY>
BGGXRVPCJUKHTQ-AHCAJXDVSA-L

> <FORMULA>
C12H12N6Na2O10S2

> <MOLECULAR_WEIGHT>
510.36

> <EXACT_MASS>
509.98517152

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66680732346106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-{[(Z)-({[(2S,3S)-2-[(C-hydroxycarbonimidoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl]carboximidato}(2-imino-2,3-dihydro-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-4.775053904285161

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.5267434134056321

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7432078884250393

> <JCHEM_PKA_STRONGEST_BASIC>
11.661603598039227

> <JCHEM_POLAR_SURFACE_AREA>
261.00999999999993

> <JCHEM_REFRACTIVITY>
139.0536

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-{[(Z)-({[(2S,3S)-2-[(C-hydroxycarbonimidoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl]carboximidato}(2-imino-3H-1,3-thiazol-4-yl)methylidene)amino]oxy}acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carumonam sodium

> <CAS>
86832-68-0

$$$$