FEP
Mrv0541 02231217312D
30 31 0 0 0 0 999 V2000
-1.0706 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 0.7301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 2.1590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 1.8570 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.3574 2.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 2.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -2.1574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 -0.7285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 -1.8555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 -2.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2327 -2.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -1.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
M END
> <DATABASE_ID>
DB04204
> <DATABASE_NAME>
drugbank
> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
> <INCHI_KEY>
InChIKey=SRHSAABKYJDBDV-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
40.05723493179582
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_EXACT_MASS>
470.067124216
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C18H20F4O6P2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid
> <ALOGPS_LOGP>
2.73
> <JCHEM_LOGP>
3.970145901333333
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MASS>
470.2889
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
0.7921304132912752
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19007062041611178
> <JCHEM_POLAR_SURFACE_AREA>
115.06
> <JCHEM_REFRACTIVITY>
103.04200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04204
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid
$$$$