56649450
  -OEChem-05251911473D

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    5.4020   -0.5803    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.3762    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.6211   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2298   -1.4707    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -0.8308   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -0.7857   -2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

> <INCHI_KEY>
STUWGJZDJHPWGZ-LBPRGKRZSA-N

> <FORMULA>
C19H22F3N5O2S

> <MOLECULAR_WEIGHT>
441.47

> <EXACT_MASS>
441.144630278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75314599063451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8095628946666675

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.455118652030967

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.793255919169194

> <JCHEM_PKA_STRONGEST_BASIC>
2.8100842665906907

> <JCHEM_POLAR_SURFACE_AREA>
101.21000000000001

> <JCHEM_REFRACTIVITY>
105.84720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alpelisib

> <JCHEM_VEBER_RULE>
0

$$$$