Mrv1909 03312022012D          

 21 23  0  0  0  0            999 V2000
    0.4124    0.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7012    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4849   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5988   -0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  6  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 12 19  1  6  0  0  0
 19 20  3  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15653

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@](CO)(O1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1

> <INCHI_KEY>
IKKXOSBHLYMWAE-QRPMWFLTSA-N

> <FORMULA>
C12H12FN5O3

> <MOLECULAR_WEIGHT>
293.258

> <EXACT_MASS>
293.092417429

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6762464412458474e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.018316981569587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.417512951333333

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.161407144517815

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.324294058018623

> <JCHEM_PKA_STRONGEST_BASIC>
0.785858873192255

> <JCHEM_POLAR_SURFACE_AREA>
119.31

> <JCHEM_REFRACTIVITY>
70.0183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valomaciclovir stearate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15653

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Islatravir

> <SYNONYMS>
4'-ethynyl-2-fluoro-2'-deoxyadenosine; Islatravir

$$$$