Mrv1909 06041920142D          

 30 32  0  0  0  0            999 V2000
    0.3875    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -2.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -2.2507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1252   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457   -1.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    3.5202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    2.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    2.8847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02571

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21F3N4O3S/c1-10-14(11-6-7-23-13(9-11)18(2,3)19(20,21)22)30-16(24-10)25-17(29)26-8-4-5-12(26)15(27)28/h6-7,9,12H,4-5,8H2,1-3H3,(H,27,28)(H,24,25,29)/t12-/m0/s1

> <INCHI_KEY>
ZFOZUOSYVNYMPT-LBPRGKRZSA-N

> <FORMULA>
C19H21F3N4O3S

> <MOLECULAR_WEIGHT>
442.46

> <EXACT_MASS>
442.128646215

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46047977840094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.353528280545106

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.815077400782404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9436865537961032

> <JCHEM_PKA_STRONGEST_BASIC>
2.7662018743090204

> <JCHEM_POLAR_SURFACE_AREA>
95.42

> <JCHEM_REFRACTIVITY>
104.02500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}carbamoyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02571

> <NAME>
Alpelisib M4 Metabolite

> <UNII>
783V5Z8EJM

$$$$