Mrv0541 05031423412D          

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M  END
> <DATABASE_ID>
DB04439

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)O[C@]([H])(O[C@]2([H])C(CO)=C[C@]([H])(N[C@]3([H])[C@@]([H])(C)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,10+,11-,12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1

> <INCHI_KEY>
QWNATFSCUHKKDP-WYKVUHPSSA-N

> <FORMULA>
C31H53NO22

> <MOLECULAR_WEIGHT>
791.746

> <EXACT_MASS>
791.305922385

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6820292880785468

> <JCHEM_AVERAGE_POLARIZABILITY>
76.68818637460068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,4S,5S,6R)-4-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]amino}-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-8.338484535666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.90168278344192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201131438095045

> <JCHEM_PKA_STRONGEST_BASIC>
7.331549133623653

> <JCHEM_POLAR_SURFACE_AREA>
380.0900000000001

> <JCHEM_REFRACTIVITY>
168.47200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04439

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Acarbose Pentasaccharide

$$$$