Mrv1572004221603142D          

 30 31  0  0  1  0            999 V2000
    1.2085   -3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6289   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -2.9005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9144   -0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -2.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -4.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -5.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    0.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.1480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -4.8923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
  7 16  1  1  0  0  0
 16  9  1  0  0  0  0
 17  8  2  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 26 13  1  0  0  0  0
 17 26  1  4  0  0  0
 27  4  1  0  0  0  0
 27 12  1  0  0  0  0
 28 18  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
  5 29  1  1  0  0  0
  7 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016576

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)N(C(=O)[C@@]1([H])NC(=O)C(=NOC(C)(C)C(O)=O)C1=CSC(=N)N1)S(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)/t5-,7-/m0/s1

> <INCHI_KEY>
WZPBZJONDBGPKJ-FSPLSTOPSA-N

> <FORMULA>
C13H17N5O8S2

> <MOLECULAR_WEIGHT>
435.43

> <EXACT_MASS>
435.051854875

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36390428913141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.854932744836018

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2913621676435083

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4568388893766864

> <JCHEM_PKA_STRONGEST_BASIC>
0.5764410701726432

> <JCHEM_POLAR_SURFACE_AREA>
198.54999999999995

> <JCHEM_REFRACTIVITY>
105.77429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[(2-imino-3H-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino}oxy)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aztreonam

> <CAS>
78110-38-0

$$$$