16058650
  -OEChem-10051721153D

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M  END
> <DATABASE_ID>
DB08164

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

> <INCHI_KEY>
GOBIXGZJSMAOFV-QRWLVFNGSA-N

> <FORMULA>
C22H21F3N4O2S

> <MOLECULAR_WEIGHT>
462.488

> <EXACT_MASS>
462.133731241

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0361648337769116

> <JCHEM_AVERAGE_POLARIZABILITY>
44.835235353871056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.2210844106666663

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.188145466042744

> <JCHEM_PKA_STRONGEST_BASIC>
9.483485564631586

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
116.609

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$