101674387
  -OEChem-10261720113D

 43 44  0     1  0  0  0  0  0999 V2000
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    1.7017   -0.6597   -2.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    1.2522    0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.3014   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    0.5211    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -0.2960    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.1579   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1668   -1.1627   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.4921    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -0.0440    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.9560    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.1740   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -1.5358    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100   -2.1672   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.8053    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    2.2567   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -1.9639    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    0.3574    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -1.0019    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    2.7737   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.6935    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    0.7152    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.2585   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -2.1895   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.3145   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    0.4222    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -1.1240    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.1505    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    2.6371    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    2.0873    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710    1.1047    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    0.8798   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -0.5274    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -3.2247   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4395   -3.0167    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    0.2768   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.3353    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7762    0.7713    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
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 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C2OC(=CC2=CC=C1O)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-5-11-12(18)7-6-10-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3

> <INCHI_KEY>
JSCCUEPMAIGYSD-UHFFFAOYSA-N

> <FORMULA>
C16H23NO3

> <MOLECULAR_WEIGHT>
277.364

> <EXACT_MASS>
277.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.80797813153412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-6-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.0968441699610936

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.087659735336377

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.583591207992905

> <JCHEM_PKA_STRONGEST_BASIC>
8.972759613042873

> <JCHEM_POLAR_SURFACE_AREA>
65.63000000000001

> <JCHEM_REFRACTIVITY>
79.41580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$