36131
  -OEChem-10061700273D

 54 55  0     0  0  0  0  0  0999 V2000
    1.1989   -1.6618   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.0240   -0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    3.1636    0.8352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.9055    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    2.2618   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.0259   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.0263    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    4.5585    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.8666    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.8611   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -1.0119    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.8096   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.6297   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    4.8430   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    3.7556    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -1.9746    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.5242   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    0.1011   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -2.5520    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.6017   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.2051   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -2.3441    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -3.3589    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -3.2551    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    0.4634    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.0109    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    2.1594   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    2.6617   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.2912   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    0.9873   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.0355    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -0.8045    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    5.2593    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    4.7660    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.9111    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.8413    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -0.0002    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -1.2849   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    4.2106   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    4.7892   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    5.8734   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    3.7805    3.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    4.7806    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    3.3623    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -3.0010    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616   -1.9510    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -1.7052    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.7264   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.6651    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.5037   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4780   -2.2798    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13652

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN(CCN(CC)CC)C(=O)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3

> <INCHI_KEY>
WWGZXRYELYWJBD-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O

> <MOLECULAR_WEIGHT>
326.484

> <EXACT_MASS>
326.235813594

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91429465266384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.316874444666668

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.014888315427902

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
102.76990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bunaftine

> <JCHEM_VEBER_RULE>
1

$$$$