1047
Mrv0541 02231215122D
39 43 0 0 1 0 999 V2000
4.9088 1.3655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -0.6672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4741 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -2.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 1.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7528 -0.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5917 -1.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -0.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3411 -0.6472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6266 -0.2347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6637 -0.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6266 0.5903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3294 -1.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5137 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3411 1.0028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8890 1.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8890 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -0.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3315 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6423 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 1.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0849 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 -2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4494 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3629 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5062 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1740 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8076 -1.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -0.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 -2.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 6 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
18 5 1 1 0 0 0
6 23 2 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 1 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 6 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 1 0 0 0
13 15 1 0 0 0 0
13 23 1 1 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 1 0 0 0
17 18 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 1 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 1 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 2 0 0 0 0
27 32 2 0 0 0 0
31 33 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
M END
> <DATABASE_ID>
DB01047
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
> <INCHI_KEY>
InChIKey=WJOHZNCJWYWUJD-IUGZLZTKSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
49.11980983628406
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
494.211609788
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C26H32F2O7
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
2.0455239793333324
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MASS>
494.5249
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.444771252903877
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551527550902229
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935718211666384
> <JCHEM_POLAR_SURFACE_AREA>
99.13
> <JCHEM_REFRACTIVITY>
120.5647
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fluocinonide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01047
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Fluocinonide
> <SYNONYMS>
Fluocinonide; Fluocinonido; Fluocinonidum
> <BRANDS>
Fluonex; Lidex; Lidex-E; Lonide; Lyderm; Metosyn; Topsymin; Topsyn; Vanos
$$$$