Mrv0541 02231216212D          

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    2.9039    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    2.8262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.0524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    3.9913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    4.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9650    4.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6034   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3806    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02651

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

> <INCHI_KEY>
BTAGTGWPDROBMG-UHFFFAOYSA-N

> <FORMULA>
C29H23F6N3O6P2

> <MOLECULAR_WEIGHT>
685.4474

> <EXACT_MASS>
685.096627737

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3427749367696395

> <JCHEM_AVERAGE_POLARIZABILITY>
57.5332772498226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.1491616341982

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9321971440536678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.029216060431382234

> <JCHEM_PKA_STRONGEST_BASIC>
0.45181541517372936

> <JCHEM_POLAR_SURFACE_AREA>
145.76999999999998

> <JCHEM_REFRACTIVITY>
166.05829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02651

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

$$$$