Mrv1572004221604492D          

 31 31  0  0  0  0            999 V2000
   -3.8502   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -0.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    1.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018392

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(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>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
28.686571262092137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.137691262333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964358890385347

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
84.15150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bredon; citric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxalamine citrate

> <CAS>
1949-20-8

$$$$