44112
  -OEChem-10051721283D

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    4.1919    0.2559   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    2.4116    0.7979 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.5539    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.6631    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.9859   -0.8622 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -0.7445    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    1.1932    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    1.5298    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2511   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6995    3.0347   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -2.2700   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7685    1.5233    3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -2.5154   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3237   -1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.9278    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4398   -2.9719    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5975   -0.2723    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -0.1485   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.5127   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -1.3934    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -1.3222    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789   -0.5163    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.4797    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    1.9993    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3

> <INCHI_KEY>
UUOJIACWOAYWEZ-UHFFFAOYSA-N

> <FORMULA>
C23H28N2O3

> <MOLECULAR_WEIGHT>
380.48

> <EXACT_MASS>
380.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948996510521098

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0833428678401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.668419005666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.797941540338005

> <JCHEM_PKA_STRONGEST_BASIC>
9.290179388621109

> <JCHEM_POLAR_SURFACE_AREA>
63.35

> <JCHEM_REFRACTIVITY>
111.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$