Mrv1909 01072022102D          

 54 57  0  0  0  0            999 V2000
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   -0.6592   -6.0134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04547

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
AJZAPEZJWWQJHC-UWNKZCSISA-N

> <FORMULA>
C40H50N4O8S2

> <MOLECULAR_WEIGHT>
778.977

> <EXACT_MASS>
778.307005976

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0076295824929745e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
85.51860574173857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.036483451333333

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.138488294258615

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612774798051252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.718345249868633

> <JCHEM_POLAR_SURFACE_AREA>
175.32

> <JCHEM_REFRACTIVITY>
207.37379999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04547

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor BEA409

$$$$