4369285
  -OEChem-10051720133D

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    3.3651    0.9811    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8818   -0.0108   -0.8698 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5591    2.6052   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    0.2563   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    2.3466    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -0.0805    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    1.8722   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    0.6642    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    0.8682    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -0.3361   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.3361    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.1629   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.6514   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    1.0209    1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.2804   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    0.0272    0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -1.7141   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    0.5483   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -0.7670    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -0.2764   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -1.5918    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -1.3466    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    2.6285   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    3.5983    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3669   -0.5402    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4986    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    3.0808    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.0471    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.1967    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    2.8773   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    1.8735   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1151    2.1071    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5049   -0.2047    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
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 30 31  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB03336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2

> <INCHI_KEY>
KVIVJQWOYSWCCZ-UHFFFAOYSA-N

> <FORMULA>
C20H20F3N3O5

> <MOLECULAR_WEIGHT>
439.3851

> <EXACT_MASS>
439.13550538

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.475558769985833

> <JCHEM_AVERAGE_POLARIZABILITY>
41.651147791401804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.4825452799927037

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.347636094759155

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.330651907852641

> <JCHEM_PKA_STRONGEST_BASIC>
7.020300826607315

> <JCHEM_POLAR_SURFACE_AREA>
107.14999999999999

> <JCHEM_REFRACTIVITY>
107.39380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$