Mrv1909 12181922132D          

 21 22  0  0  0  0            999 V2000
   -1.3686   -2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3737   -1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0497   -2.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -0.7433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6758   -0.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4445   -0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    0.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -2.2249    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650   -1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    3.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  1  0  0  0
 17 19  2  0  0  0  0
  3  4  1  0  0  0  0
 17 20  1  0  0  0  0
  4  5  1  6  0  0  0
 14 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02714

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
FOGRQMPFHUHIGU-XVFCMESISA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1750262479742863

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55651888785477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.1713073686666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.894408376500176

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8749531319874958

> <JCHEM_PKA_STRONGEST_BASIC>
-2.412663113748419

> <JCHEM_POLAR_SURFACE_AREA>
169.35

> <JCHEM_REFRACTIVITY>
63.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02714

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Uridinemonophosphate

> <SYNONYMS>
3'-UMP; 3'-Uridylic acid; Uridine 3'-monophosphate; Uridine 3'-phosphate

$$$$