Mrv1909 01072020442D          

 26 27  0  0  0  0            999 V2000
    2.9715   -2.5754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -2.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -3.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.5420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3562   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7688   -0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1812   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6661   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  1  0  0  0
  3 18  1  0  0  0  0
 14  4  1  1  0  0  0
  5 17  1  0  0  0  0
  6 20  2  0  0  0  0
  9 24  2  0  0  0  0
 15 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04587

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N2O9P/c1-3-4-5-23-11-10(17)9(7-24-26(20,21)22)25-13(11)16-6-8(2)12(18)15-14(16)19/h6,9-11,13,17H,3-5,7H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t9-,10-,11-,13-/m1/s1

> <INCHI_KEY>
WSAMAMLAATZRPR-PRULPYPASA-N

> <FORMULA>
C14H23N2O9P

> <MOLECULAR_WEIGHT>
394.3142

> <EXACT_MASS>
394.114116856

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9192356628576037

> <JCHEM_AVERAGE_POLARIZABILITY>
36.527876557475395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-4-butoxy-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.17623216533333436

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251208862622961

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254779259174557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6687663413705685

> <JCHEM_POLAR_SURFACE_AREA>
154.86

> <JCHEM_REFRACTIVITY>
86.4204

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-1-({4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoyloxy}methyl)-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-O-butyl-5-methyluridine

$$$$