Mrv1909 08212003492D          

 31 31  0  0  0  0            999 V2000
   -3.6152    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5945    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -0.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3838   -1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    0.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    0.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -1.5237    0.0000 O   0  5  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
M  CHG  2  14   1  31  -1
M  END
> <DATABASE_ID>
DBSALT003005

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC([O-])=O)C(O)=O.CC[NH+](CC)CCC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
RBZIGQJSMCOHSS-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O8

> <MOLECULAR_WEIGHT>
437.449

> <EXACT_MASS>
437.179814841

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892612927839765

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87015495270274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]azanium 3,4-dicarboxy-3-hydroxybutanoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
3.137691262333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964358890385347

> <JCHEM_POLAR_SURFACE_AREA>
43.36

> <JCHEM_REFRACTIVITY>
95.16839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003005

> <NAME>
Oxolamine citrate

> <DRUG_DRUGBANK_ID>
DB13216

> <DRUG_NAME>
Oxolamine

> <CAS_NUMBER>
1949-20-8

> <UNII>
K5X4XBR694

$$$$