Mrv1718007301813322D          

 37 40  0  0  0  0            999 V2000
    0.1162    3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    4.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    3.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -2.2494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0741   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -2.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -3.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -4.5047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -3.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -3.9751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -2.8625    0.0000 C   0  0  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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
  3 10  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 25 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14581

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(CNC(=O)C2=C(C)N([C@H](C)C3CCN(CC(F)(F)F)CC3)C3=CC=CC=C23)C(=O)NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1

> <INCHI_KEY>
HPODOLXTMDHLLC-QGZVFWFLSA-N

> <FORMULA>
C27H33F3N4O3

> <MOLECULAR_WEIGHT>
518.581

> <EXACT_MASS>
518.250475428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.15108262395985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-indole-3-carboxamide

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
2.9947445313333345

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.455866487195912

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.153680294182363

> <JCHEM_PKA_STRONGEST_BASIC>
3.4597506421112167

> <JCHEM_POLAR_SURFACE_AREA>
75.60000000000001

> <JCHEM_REFRACTIVITY>
139.68239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14581

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CPI-1205

$$$$