Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
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   10.3955   -5.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5244   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8103   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6677   -3.7653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253   -0.0396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955   -3.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0954   -4.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -4.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9666   -5.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -5.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -6.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5422   -6.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2374   -6.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -7.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   -7.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890   -7.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2396   -0.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00673

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

> <INCHI_KEY>
ATALOFNDEOCMKK-OITMNORJSA-N

> <FORMULA>
C23H21F7N4O3

> <MOLECULAR_WEIGHT>
534.4267

> <EXACT_MASS>
534.150187993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7201492797390453

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55440963731111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
5.215729411

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.447580758431469

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.589900173449132

> <JCHEM_PKA_STRONGEST_BASIC>
3.626606384238925

> <JCHEM_POLAR_SURFACE_AREA>
75.19

> <JCHEM_REFRACTIVITY>
116.92820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00673

> <SECONDARY_ACCESSION_NUMBERS>
APRD00100

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aprepitant

> <SYNONYMS>
Aprepitant; Aprépitant; Aprepitantum

> <PRODUCTS>
Aponvie; Aprepitant; Cinvanti; Emend; Emend Tri-pack

> <INTERNATIONAL_BRANDS>
Aprecap

$$$$