Mrv1909 12181922082D          

 35 36  0  0  0  0            999 V2000
   -1.6903   -1.2224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.8035    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -1.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    4.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    2.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    3.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -4.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    0.0262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5606    0.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4807    0.0262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8932    1.2957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9957   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    3.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    3.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -4.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -4.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  6  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  1  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
 18  4  1  1  0  0  0
 19  5  1  1  0  0  0
  6 22  1  0  0  0  0
  7 23  2  0  0  0  0
 10 31  1  0  0  0  0
 12 26  2  0  0  0  0
 21 15  1  6  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 33  1  0  0  0  0
 17 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02696

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02696

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Aminohexyl-uridine-C1,5'-diphosphate

$$$$