Mrv0541 09041313022D          

 37 40  0  0  0  0            999 V2000
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    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
    2.1436    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.3038    0.0000 C   0  0  1  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
    0.9061    2.0182    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
    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
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  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
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  2 19  1  0  0  0  0
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 27 30  1  0  0  0  0
  9 31  1  0  0  0  0
 13 32  1  0  0  0  0
  2 33  1  0  0  0  0
 15 34  1  1  0  0  0
 26 35  1  6  0  0  0
 35 36  1  0  0  0  0
  7 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00078

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(CCN1[C@@H](CO)C1=CC=C(C=C1)C(F)(F)F)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1

> <INCHI_KEY>
KKISTQPVRGXETN-MBSDFSHPSA-N

> <FORMULA>
C27H36F3N5O2

> <MOLECULAR_WEIGHT>
519.6022

> <EXACT_MASS>
519.282110036

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9603270560985024

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11701911173036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-ol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.1535322756666657

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.013961192136927

> <JCHEM_PKA_STRONGEST_BASIC>
8.429190193243768

> <JCHEM_POLAR_SURFACE_AREA>
72.80000000000001

> <JCHEM_REFRACTIVITY>
137.88410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00078

> <NAME>
O-Desmethylvicriviroc

$$$$