71733
  -OEChem-10051720513D

 42 43  0     1  0  0  0  0  0999 V2000
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    3.5143   -0.5482   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.4583    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176   -0.3528    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -1.4050   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2259   -1.2152   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    0.2172   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.8478   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.3335    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0475   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.2856    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -2.0382    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.9935   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    2.3127   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.5134    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    0.7450    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.4850    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    3.3122    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.4305    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.6235   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -1.4839    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -2.4140   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    0.2881   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.9556    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -0.7761    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8010    1.9013   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    2.6000    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -0.7024    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2513    0.7093    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  2  6  1  0  0  0  0
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 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

> <INCHI_KEY>
SSEBTPPFLLCUMN-UHFFFAOYSA-N

> <FORMULA>
C16H23NO2

> <MOLECULAR_WEIGHT>
261.3593

> <EXACT_MASS>
261.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942448921001016

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87871788197964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9923339300000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.05674456950811

> <JCHEM_PKA_STRONGEST_BASIC>
9.23750676075615

> <JCHEM_POLAR_SURFACE_AREA>
45.400000000000006

> <JCHEM_REFRACTIVITY>
77.43490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$