Mrv0541 02231216582D          

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    3.3034   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.0517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3892   -8.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03483

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1

> <INCHI_KEY>
InChIKey=UJIWNECQGQOIKP-UBFVSLLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93597662240344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
804.158458416

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H34F4N4O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8296611829999982

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
804.5731

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.7918958765942916

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18999224739023912

> <JCHEM_POLAR_SURFACE_AREA>
282.74999999999994

> <JCHEM_REFRACTIVITY>
180.50079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid

$$$$