Mrv1909 01202018432D          

 51 53  0  0  0  0            999 V2000
    1.2220   -0.2541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.4916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    3.4584    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    3.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -4.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    3.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -1.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    3.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -3.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -3.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -2.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    2.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9366    1.8084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3655    1.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3655    0.9834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9366    0.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0075   -3.9621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8145   -4.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9212   -3.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2270   -3.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0799    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -3.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    2.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  1  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  6  0  0  0
  2 22  2  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
 30  5  1  1  0  0  0
 40  5  1  6  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 34  7  1  6  0  0  0
 32  8  1  6  0  0  0
 35  9  1  1  0  0  0
 36 10  1  1  0  0  0
 11 41  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 17 42  2  0  0  0  0
 18 44  1  0  0  0  0
 20 45  2  0  0  0  0
 21 44  2  0  0  0  0
 26 49  2  0  0  0  0
 31 27  1  6  0  0  0
 27 42  1  0  0  0  0
 27 50  1  0  0  0  0
 38 28  1  6  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 45  1  0  0  0  0
 29 49  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 39  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 41  1  6  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 42 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04174

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)N([H])C2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)(OP(O)(O)=O)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1

> <INCHI_KEY>
NLBIPGBVVPCESQ-BVDGEXFOSA-N

> <FORMULA>
C20H32N3O23P3

> <MOLECULAR_WEIGHT>
775.3957

> <EXACT_MASS>
775.063943881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.802783643499415

> <JCHEM_AVERAGE_POLARIZABILITY>
62.07861472481383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-5.098882272333333

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.768487149513412

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.797681158748779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7872865905572826

> <JCHEM_POLAR_SURFACE_AREA>
393.4699999999999

> <JCHEM_REFRACTIVITY>
145.46769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04174

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-1-carboxy-1-phosphonooxy-ethoxy-uridine-diphosphate-N-acetylglucosamine

$$$$