Mrv0541 09041313042D          

 39 42  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
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    4.0955   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
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    6.9534   -3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  2 19  1  0  0  0  0
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  2 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00079

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN(O)C1C)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H40F3N5O3/c1-19-16-34(14-15-35(19)24(17-39-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-33(13-11-27)26(37)25-20(2)32-18-36(38)21(25)3/h6-9,18-19,21,24,38H,10-17H2,1-5H3/t19-,21?,24-/m0/s1

> <INCHI_KEY>
CKBGTTZQHDIDOD-YZARGUDJSA-N

> <FORMULA>
C28H40F3N5O3

> <MOLECULAR_WEIGHT>
551.6441

> <EXACT_MASS>
551.308324786

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9745746850692966

> <JCHEM_AVERAGE_POLARIZABILITY>
57.896190853087916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethyl-1,6-dihydropyrimidin-1-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.2575285373333314

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63562596857031

> <JCHEM_PKA_STRONGEST_BASIC>
8.519690642247692

> <JCHEM_POLAR_SURFACE_AREA>
71.85

> <JCHEM_REFRACTIVITY>
146.18050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00079

> <NAME>
Vicriviroc hydroxylamine

$$$$