24892821
  -OEChem-10051721193D

 38 40  0     0  0  0  0  0  0999 V2000
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   -5.2634   -2.1292   -0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -0.2410   -0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    1.6813   -0.6375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.9065    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.6070    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.6844    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -1.0249   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    1.2097   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    1.3274    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.0043    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -0.9063   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.2168    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    1.9110   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.4955    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.4954   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -1.7222    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    0.2178   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.9730    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.0015   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.1439   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.8886    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -1.1721   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    2.7580    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    1.5450    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.8500   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -2.0964   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    1.7297   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.4239   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.8636    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    2.4099    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.9562    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8842   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -2.4896    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281   -0.6541    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    0.9623   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -2.9219    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -1.1889   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
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  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
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 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QUAGUFNCKDDJFZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$