Mrv1652306031606232D
29 31 0 0 0 0 999 V2000
9.2309 -1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4064 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6182 -1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3565 -2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9692 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5683 -3.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.9556 -3.8929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8399 -3.5518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10.2968 -2.7771 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5819 -2.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
12 2 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
16 6 2 0 0 0 0
16 7 1 0 0 0 0
17 3 1 0 0 0 0
17 15 2 0 0 0 0
18 4 2 0 0 0 0
18 15 1 0 0 0 0
19 8 2 0 0 0 0
19 9 1 0 0 0 0
20 5 1 0 0 0 0
20 16 1 0 0 0 0
21 10 1 0 0 0 0
21 11 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 22 1 0 0 0 0
25 22 1 0 0 0 0
26 22 1 0 0 0 0
27 12 1 0 0 0 0
27 13 1 0 0 0 0
27 14 1 0 0 0 0
28 20 2 0 0 0 0
29 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259210
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
> <INCHI_KEY>
GPMXUUPHFNMNDH-UHFFFAOYSA-N
> <FORMULA>
C22H23F4NO2
> <MOLECULAR_WEIGHT>
409.425
> <EXACT_MASS>
409.166491637
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
40.044537636104906
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
3.934917606000001
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.39807055872624
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.930203047639992
> <JCHEM_PKA_STRONGEST_BASIC>
8.023745947392433
> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006
> <JCHEM_REFRACTIVITY>
103.76079999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trifluperidol
> <JCHEM_VEBER_RULE>
0
$$$$