24883481
  -OEChem-10051721143D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.9070   -0.2565   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -0.0230    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411    0.6521    0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.9653   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.1404   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.0700    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.8143   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.2599   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    1.4501   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.3798    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -2.4667    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    1.0355    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -0.3192    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.5368   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    2.3299    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.2000    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.2098   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.1439   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -1.7831   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -3.1201   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    1.6702   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.5650    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -3.4744    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.8973    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    3.5450   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    3.1764    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -0.4752    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.2098    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    0.8652   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -0.7939   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054    0.7010   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550    1.5990    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCOC(=O)CC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

> <INCHI_KEY>
PDCSQCHNOPNJMK-UHFFFAOYSA-N

> <FORMULA>
C14H15NO2

> <MOLECULAR_WEIGHT>
229.2744

> <EXACT_MASS>
229.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940970068538176

> <JCHEM_AVERAGE_POLARIZABILITY>
25.17564790419926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethyl 2-(naphthalen-1-yl)acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9493811093333329

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.226356487200627

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
66.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$