59293
  -OEChem-01191813033D

 40 40  0     0  0  0  0  0  0999 V2000
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    0.9384   -2.6082    0.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.7149   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    2.2609    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    1.0138    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.2339    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.1068   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    3.0104   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    3.2118    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -1.3894    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -0.4723   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -1.2963   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.5821    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.0481   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.5215   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406    0.4289   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -0.8375    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    2.0234    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    2.0674   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    3.3932   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0515    3.5988    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.6993    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232    4.0705    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3446    0.0420   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.0520    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -3.1895   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2757   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5377    0.0515    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.3227    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
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  4  8  1  0  0  0  0
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  4 18  1  0  0  0  0
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 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01914

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(OCCN(C)C)C(O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-10(2)12-7-6-11(3)13(16)14(12)17-9-8-15(4)5/h6-7,10,16H,8-9H2,1-5H3

> <INCHI_KEY>
UZOMBHOFSZKLPJ-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11127443435484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(dimethylamino)ethoxy]-6-methyl-3-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.129338521615849

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.437153142935182

> <JCHEM_PKA_STRONGEST_BASIC>
8.727063291180277

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
71.75319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(dimethylamino)ethoxy]-3-isopropyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$