Mrv1652312081619462D          

 38 38  0  0  1  0            999 V2000
   -1.6071    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0237   -0.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6071   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.1593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    2.5754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    2.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1264    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001061

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(O)=O.C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O8S2.C6H14N2O2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22;7-4-2-1-3-5(8)6(9)10/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/b17-8-;/t5-,7-;5-/m00/s1

> <INCHI_KEY>
KPPBAEVZLDHCOK-JHBYREIPSA-N

> <FORMULA>
C19H31N7O10S2

> <MOLECULAR_WEIGHT>
581.62

> <EXACT_MASS>
581.157382574

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56147148175704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid; 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.9186315933370164

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1950533166065886

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.877953590687043

> <JCHEM_PKA_STRONGEST_BASIC>
4.136797628065162

> <JCHEM_POLAR_SURFACE_AREA>
201.58

> <JCHEM_REFRACTIVITY>
92.9853

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine; aztreonam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001061

> <NAME>
Aztreonam lysine

> <DRUG_DRUGBANK_ID>
DB00355

> <DRUG_NAME>
Aztreonam

> <CAS_NUMBER>
827611-49-4

> <UNII>
XNM7LT65NP

$$$$