Mrv1909 09212022512D          

 23 22  0  0  0  0            999 V2000
    2.1177    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.4365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1177   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.2498    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 10  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  2   9  -1  23   1
M  END
> <DATABASE_ID>
DBSALT003034

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCCC[NH3+])C(O)=O.CC(=O)OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)

> <INCHI_KEY>
JJBCTCGUOQYZHK-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O6

> <MOLECULAR_WEIGHT>
326.349

> <EXACT_MASS>
326.147786436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997401717600125

> <JCHEM_AVERAGE_POLARIZABILITY>
16.517732269421856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-5-carboxypentan-1-aminium 2-(acetyloxy)benzoate

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888385

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1447987513388975

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
55.2837

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003034

> <NAME>
Lysine acetylsalicylate

> <DRUG_DRUGBANK_ID>
DB00945

> <DRUG_NAME>
Aspirin

> <CAS_NUMBER>
62952-06-1

> <UNII>
2JJ274J145

$$$$