67286591
  -OEChem-12072112593D

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    1.7059   -1.8079    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -3.9056   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.9567    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    0.4604    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -1.4535    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    0.7804    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5411    2.8219    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    2.9977    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1NC1=NC(=NC=C1F)C1=CNC2=NC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1

> <INCHI_KEY>
JGPXDNKSIXAZEQ-SBBZOCNPSA-N

> <FORMULA>
C20H19F2N5O2

> <MOLECULAR_WEIGHT>
399.402

> <EXACT_MASS>
399.150681198

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981931894944587

> <JCHEM_AVERAGE_POLARIZABILITY>
38.462884132633924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[(5-fluoro-2-{5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.2682365589859406

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.743024952368758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203674676720803

> <JCHEM_PKA_STRONGEST_BASIC>
2.5705705915035337

> <JCHEM_POLAR_SURFACE_AREA>
103.79

> <JCHEM_REFRACTIVITY>
112.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

$$$$