Mrv1909 03312320002D          

 33 36  0  0  1  0            999 V2000
   -2.7171    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    1.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0392    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2  18   1  33  -1
M  END
> <DATABASE_ID>
DBMET03654

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=[N+]([O-])C=N1)C1=CN=C(OC)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H25F3N6O3/c1-3-18(31)29-6-4-13(10-29)27-19-15-11-28(7-5-17(15)30(32)12-26-19)14-8-16(21(22,23)24)20(33-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27)/t13-/m0/s1

> <INCHI_KEY>
ZSKWBJJJTRGSON-ZDUSSCGKSA-N

> <FORMULA>
C21H25F3N6O3

> <MOLECULAR_WEIGHT>
466.465

> <EXACT_MASS>
466.194023178

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016275085601957784

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67239851346526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-4-{[(3S)-1-propanoylpyrrolidin-3-yl]amino}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-1-ium-1-olate

> <JCHEM_LOGP>
0.7468396626666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2164622863464714

> <JCHEM_POLAR_SURFACE_AREA>
97.53000000000002

> <JCHEM_REFRACTIVITY>
118.01650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03654

> <NAME>
Leniolisib M9 metabolite

$$$$