Mrv0541 02231216232D          

 56 59  0  0  1  0            999 V2000
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    9.3088   -6.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9770  -12.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2602   -6.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02683

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](NC(=O)[C@@H](OCC1=CC=C(C=C1)C1=CC=CN=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=C(C=C1)C1=CC=CN=C1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
InChIKey=FOBRXMROTNVGST-WNCSSQJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3556648177546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
768.38466267

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H52N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(pyridin-3-yl)phenyl]methoxy})hexanediamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.0402546913333337

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
768.8977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.147461043186512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.621790108001438

> <JCHEM_PKA_STRONGEST_BASIC>
5.027117894003595

> <JCHEM_POLAR_SURFACE_AREA>
201.10000000000002

> <JCHEM_REFRACTIVITY>
208.84840000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea428

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea428

$$$$