Mrv1652310211603042D          

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M  END
> <DATABASE_ID>
DB12895

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N2C=C(N=N2)C2=CC=CC(F)=C2)[C@H](O)[C@H]([C@H]1O)N1C=C(N=N1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
YGIDGBAHDZEYMT-MQFIMZJJSA-N

> <FORMULA>
C28H30F2N6O8S

> <MOLECULAR_WEIGHT>
648.64

> <EXACT_MASS>
648.18138945

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92867357260641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-{[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.048746941

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.997429949717201

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.537499610188956

> <JCHEM_PKA_STRONGEST_BASIC>
0.020659622852211013

> <JCHEM_POLAR_SURFACE_AREA>
201.26

> <JCHEM_REFRACTIVITY>
174.77329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-{[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12895

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olitigaltin

> <SYNONYMS>
Bis-(3-deoxy-3-(4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl)-B-D-galactopyranosyl) sulfane

$$$$