Mrv1652306031609242D          

 26 28  0  0  1  0            999 V2000
    4.5483    3.4510    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
    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
    6.6918    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    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  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
    5.9773    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    3.0385    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
    7.4062    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    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
    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
    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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  5 13  1  6  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 19  8  2  0  0  0  0
 20  9  2  0  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23  2  1  0  0  0  0
 23 10  1  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
  5 25  1  1  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045531

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(N)C(=O)N2C(C(O)=O)=C(CSC3=NC(=O)C(=O)NN3C)CSC12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N5O5S2/c1-16-12(14-7(18)8(19)15-16)24-3-4-2-23-10-5(13)9(20)17(10)6(4)11(21)22/h5,10H,2-3,13H2,1H3,(H,15,19)(H,21,22)/t5-,10?/m1/s1

> <INCHI_KEY>
YTUNICCSPPTMJY-UYBGKAFVSA-N

> <FORMULA>
C12H13N5O5S2

> <MOLECULAR_WEIGHT>
371.39

> <EXACT_MASS>
371.035810887

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46326086524789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-3.5710101587260685

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.841520069450468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.122755178007599

> <JCHEM_PKA_STRONGEST_BASIC>
7.385796701041046

> <JCHEM_POLAR_SURFACE_AREA>
145.39999999999998

> <JCHEM_REFRACTIVITY>
86.09679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-amino-3-{[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-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-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <CAS>
58909-56-1

$$$$