Mrv0541 08221314532D          

 19 18  0  0  0  0            999 V2000
    0.3654    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.4125    0.0000 N   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  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000775

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CNCCN1.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.C4H10N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2

> <INCHI_KEY>
SWDXALWLRYIJHK-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O7

> <MOLECULAR_WEIGHT>
278.2591

> <EXACT_MASS>
278.11140094

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.983173693927355

> <JCHEM_AVERAGE_POLARIZABILITY>
15.499157687832156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; piperazine

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.623900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000775

> <NAME>
Piperazine citrate

> <DRUG_DRUGBANK_ID>
DB00592

> <DRUG_NAME>
Piperazine

> <CAS_NUMBER>
41372-10-5

> <UNII>
63KP7FXF2I

$$$$