Mrv1909 12152020022D          

 61 61  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB16339

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

> <INCHI_KEY>
VITDDUXZOHEQMU-BYSUZVQFSA-N

> <FORMULA>
C50H98N2O9

> <MOLECULAR_WEIGHT>
871.339

> <EXACT_MASS>
870.727232744

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.062392112929839e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
111.73462978897949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1-{[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl]tetracosanamide

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
11.494144214000002

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.917315791123846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.163405665305698

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0451961297945798

> <JCHEM_POLAR_SURFACE_AREA>
177.80999999999997

> <JCHEM_REFRACTIVITY>
246.4972

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16339

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABX-196

$$$$