Mrv1909 11231916012D          

 34 36  0  0  0  0            999 V2000
   -0.1372    0.6317    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    1.8691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -1.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    3.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    2.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    4.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    3.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    5.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    2.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -3.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -4.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -5.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902   -1.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1647   -2.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5772   -1.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9897   -2.7003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5772   -0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    4.3441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2806    3.5191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5661    4.7566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5661    3.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8517    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21  4  1  6  0  0  0
 22  5  1  6  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
 29  8  1  6  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 28 11  1  6  0  0  0
 13 32  2  0  0  0  0
 24 18  1  1  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 32  1  0  0  0  0
 19 34  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03069

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1

> <INCHI_KEY>
NWSKPSPTJOAICE-OCIMBMBZSA-N

> <FORMULA>
C14H23N3O15P2

> <MOLECULAR_WEIGHT>
535.291

> <EXACT_MASS>
535.060440105

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91698395503049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-4.8861202871135285

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1049861560054883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7037342821942778

> <JCHEM_PKA_STRONGEST_BASIC>
4.330832082910035

> <JCHEM_POLAR_SURFACE_AREA>
280.59

> <JCHEM_REFRACTIVITY>
102.47249999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03069

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-diphospho-beta-D-xylose

$$$$