11689883
  -OEChem-10051722353D

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    5.6259   -0.5482   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -1.1334   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7285   -1.4245   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6409   -1.4067    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)N1CCN(CC2=C(F)C(NC(=O)NC3=CC=C(C)N=C3)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)

> <INCHI_KEY>
RFUBTTPMWSKEIW-UHFFFAOYSA-N

> <FORMULA>
C20H24FN5O3

> <MOLECULAR_WEIGHT>
401.442

> <EXACT_MASS>
401.186317816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.954090345691924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8097566589999996

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.022049187911168

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.312981558917588

> <JCHEM_PKA_STRONGEST_BASIC>
5.584899547325832

> <JCHEM_POLAR_SURFACE_AREA>
86.80000000000001

> <JCHEM_REFRACTIVITY>
109.19139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$