Mrv1652306031609202D          

 23 25  0  0  1  0            999 V2000
    7.3890    2.4048    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
    6.5685    2.4910    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  2  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  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
    5.2628    2.2135    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
    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
    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
    2.4049    0.5635    0.0000 S   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
    6.0165    1.8779    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
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
  6 12  1  6  0  0  0
 13  4  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
  6 22  1  1  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045480

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(N)C(=O)N2C(C(O)=O)=C(CSC3=NN=C(C)S3)CSC12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9?/m1/s1

> <INCHI_KEY>
HJSGHKMSDOLGJJ-VJSCVCEBSA-N

> <FORMULA>
C11H12N4O3S3

> <MOLECULAR_WEIGHT>
344.42

> <EXACT_MASS>
344.007153784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
33.40013822062794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.656812178831948

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.624810962110299

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8523512963044944

> <JCHEM_PKA_STRONGEST_BASIC>
7.385684933731002

> <JCHEM_POLAR_SURFACE_AREA>
109.41000000000001

> <JCHEM_REFRACTIVITY>
83.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(6R-trans)-7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <CAS>
30246-33-4

$$$$