Mrv1652306031608442D          

 27 29  0  0  1  0            999 V2000
    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
    4.0215    4.8235    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
    0.8655    0.9760    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
    0.8655    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
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    4.2715    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
    0.2821    2.3843    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
    2.4522    4.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    5.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    4.5686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 23  1  1  0  0  0  0
 23  8  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26  5  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044983

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1(N)C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3CS(O)(=O)=O)CS[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N6O6S3/c11-5-7(17)16-6(9(18)19)4(1-23-8(5)16)2-24-10-12-13-14-15(10)3-25(20,21)22/h5,8H,1-3,11H2,(H,18,19)(H,20,21,22)/t5?,8-/m1/s1

> <INCHI_KEY>
ATMROFNURATUIQ-XCGJVMPOSA-N

> <FORMULA>
C10H12N6O6S3

> <MOLECULAR_WEIGHT>
408.42

> <EXACT_MASS>
407.998045652

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05298894731865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.9519874391404604

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.824809487292143

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3220905600932449

> <JCHEM_PKA_STRONGEST_BASIC>
7.385684146184458

> <JCHEM_POLAR_SURFACE_AREA>
181.6

> <JCHEM_REFRACTIVITY>
101.07179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-7-amino-8-oxo-3-({[1-(sulfomethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(6R-trans)-7-amino-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

$$$$