Mrv0541 09041313112D          

 38 41  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  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
    0.0811    2.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
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  9 10  2  0  0  0  0
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 26 24  1  0  0  0  0
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  9 31  1  0  0  0  0
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  2 33  1  0  0  0  0
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 26 35  1  0  0  0  0
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  7 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00083

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(CCN1C(C(O)=O)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/C27H34F3N5O3/c1-17-15-34(13-14-35(17)23(25(37)38)20-5-7-21(8-6-20)27(28,29)30)26(4)9-11-33(12-10-26)24(36)22-18(2)31-16-32-19(22)3/h5-8,16-17,23H,9-15H2,1-4H3,(H,37,38)/t17-,23?/m0/s1

> <INCHI_KEY>
MBIPBXMGYUYGFC-NVHKAFQKSA-N

> <FORMULA>
C27H34F3N5O3

> <MOLECULAR_WEIGHT>
533.5858

> <EXACT_MASS>
533.261374594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0417567545501996

> <JCHEM_AVERAGE_POLARIZABILITY>
54.18287368785261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
-0.23694028966222636

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.334649365520461

> <JCHEM_PKA_STRONGEST_BASIC>
8.340969003464755

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
137.75150000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00083

> <NAME>
Vicriviroc carboxylic acid

$$$$