Mrv1909 04232020172D          

 37 41  0  0  0  0            999 V2000
   -2.1949    3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    4.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    4.9104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    4.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    4.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    1.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -0.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -2.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5646   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01761

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC1=NC(=CC=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC=CC(=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1

> <INCHI_KEY>
QICPQLFMWYQJGX-SFHVURJKSA-N

> <FORMULA>
C28H29F3N6

> <MOLECULAR_WEIGHT>
506.5653

> <EXACT_MASS>
506.240579573

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0093607152223278

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39221058813394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.5381973890000005

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.105217760796767

> <JCHEM_PKA_STRONGEST_BASIC>
10.000590683557418

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
139.99689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01761

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine

$$$$