502
Mrv1652305271900142D
26 28 0 0 0 0 999 V2000
5.4436 5.1416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.1416 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.6335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -3.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -3.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB009770
> <DATABASE_NAME>
foodb
> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
> <INCHI_KEY>
LNEPOXFFQSENCJ-UHFFFAOYSA-N
> <FORMULA>
C21H23ClFNO2
> <MOLECULAR_WEIGHT>
375.864
> <EXACT_MASS>
375.140134897
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
39.147554540280176
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
3.6611138006666666
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.398188334958146
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963255005315197
> <JCHEM_PKA_STRONGEST_BASIC>
8.045287776980366
> <JCHEM_POLAR_SURFACE_AREA>
40.54
> <JCHEM_REFRACTIVITY>
102.59190000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
haloperidol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB009770
> <GENERIC_NAME>
Mastic gum
$$$$