Mrv0541 09041313092D          

 35 37  0  0  0  0            999 V2000
    4.0955    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    0.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5689   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -2.6811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -1.8561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -2.9831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 17  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 22  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  1  0  0  0  0
  9 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
 24 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  7 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00082

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H](NCCNC1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H34F3N5O2/c1-17-22(18(2)31-16-30-17)23(34)33-13-9-24(3,10-14-33)32-12-11-29-21(15-35-4)19-5-7-20(8-6-19)25(26,27)28/h5-8,16,21,29,32H,9-15H2,1-4H3/t21-/m0/s1

> <INCHI_KEY>
VYTNUMGJUZTAEH-NRFANRHFSA-N

> <FORMULA>
C25H34F3N5O2

> <MOLECULAR_WEIGHT>
493.565

> <EXACT_MASS>
493.266459972

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0425088853051807

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1756882938371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,6-dimethylpyrimidine-5-carbonyl)-N-(2-{[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino}ethyl)-4-methylpiperidin-4-amine

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.7855128233333355

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.724864404893811

> <JCHEM_POLAR_SURFACE_AREA>
79.38

> <JCHEM_REFRACTIVITY>
129.59610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00082

> <NAME>
N,N-Desalkylvicriviroc

$$$$