NOX
  Mrv0541 02241213592D          

 24 25  0  0  0  0            999 V2000
   -2.5671   -1.3398    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.7015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <DATABASE_ID>
DB08289

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCC(=O)NC1=CC=C(CC[N+]2([O-])CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

> <INCHI_KEY>
RKJXWOJUCCBWSC-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O4

> <MOLECULAR_WEIGHT>
334.41

> <EXACT_MASS>
334.18925733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975457055987569

> <JCHEM_AVERAGE_POLARIZABILITY>
36.554607563542255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.2027249187672888

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.327729155009587

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.473917704175502

> <JCHEM_PKA_STRONGEST_BASIC>
3.847265234536067

> <JCHEM_POLAR_SURFACE_AREA>
89.46000000000001

> <JCHEM_REFRACTIVITY>
93.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE

$$$$