448803
  -OEChem-12181917083D

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M  END
> <DATABASE_ID>
DB02696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MLWJBKPFDKRHBM-FMKGYKFTSA-N/SDF?record_type=3d

> <SMILES>
[H]N([H])CCCCCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13-,14-/m1/s1

> <INCHI_KEY>
MLWJBKPFDKRHBM-FMKGYKFTSA-N

> <FORMULA>
C15H27N3O12P2

> <MOLECULAR_WEIGHT>
503.3353

> <EXACT_MASS>
503.106996367

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0029816996721825

> <JCHEM_AVERAGE_POLARIZABILITY>
44.98296915636551

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6-aminohexyl)oxy][({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-3.124430292633696

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.282064894723781

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.866615773707876

> <JCHEM_PKA_STRONGEST_BASIC>
10.322040722221768

> <JCHEM_POLAR_SURFACE_AREA>
227.41000000000003

> <JCHEM_REFRACTIVITY>
105.45549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$