Mrv0541 02231216202D          

 50 55  0  0  1  0            999 V2000
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    3.1009   -5.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2438   -4.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3240   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -1.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2143   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2143   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5646   -3.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02629

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
InChIKey=LYHLPPXMBKMSSZ-PJSYSMRHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24178688741092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
688.259622612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H38F2N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1521877493333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
688.7137

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.603476590734292

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053689239598313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745269468515346

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
177.84640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea403

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea403

$$$$