PF7
  Mrv0541 02241214032D          

 20 22  0  0  0  0            999 V2000
   21.4219  -10.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4219   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8508   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5653   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5653   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8508   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2797   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9942   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7087   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4232   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1376   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8521   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8521   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1376   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4232   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7087   -9.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9942   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7074   -8.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08385

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)N1CCC(CC2=CN=C3C=CC=CC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)

> <INCHI_KEY>
QUAGUFNCKDDJFZ-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O2

> <MOLECULAR_WEIGHT>
270.3263

> <EXACT_MASS>
270.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9903786742673875

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33886589458875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(quinolin-3-yl)methyl]piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7905387496188854

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0626660138662505

> <JCHEM_PKA_STRONGEST_BASIC>
4.919330860187535

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
76.4217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

$$$$