Mrv0541 04191212122D          

 28 29  0  0  0  0            999 V2000
   -0.7366    1.7384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884    1.7384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884    0.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.2533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2684    0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    2.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    0.6585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    5.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.3259    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  9  2  0  0  0  0
  2 10  1  6  0  0  0
  1 11  1  1  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 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   6  -1  28   1
M  END
> <DATABASE_ID>
DB00355

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O8S2/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/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

> <INCHI_KEY>
WZPBZJONDBGPKJ-VEHQQRBSSA-N

> <FORMULA>
C13H17N5O8S2

> <MOLECULAR_WEIGHT>
435.433

> <EXACT_MASS>
435.051853925

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992119123785248

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95026001668492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(2Z)-2-(2-azaniumyl-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-methyl-4-oxoazetidine-1-sulfonate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.078138062772814

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.865442595051493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5238913164922134

> <JCHEM_PKA_STRONGEST_BASIC>
3.9089113043334556

> <JCHEM_POLAR_SURFACE_AREA>
206.02999999999997

> <JCHEM_REFRACTIVITY>
102.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00355

> <SECONDARY_ACCESSION_NUMBERS>
APRD00815; EXPT00605

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aztreonam

> <SYNONYMS>
(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid; 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl) -2- {[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino} -2- oxoethylidene]amino}oxy)-2-methylpropanoic acid; Aztreonam; Aztréonam; Aztreonamum

> <PRODUCTS>
Azactam; Aztreonam; Cayston

> <INTERNATIONAL_BRANDS>
Azenam; Aztram; Aztreo; Bencipen; Primbactam; Trezam; Vebac

> <SALTS>
Aztreonam lysine

$$$$