Mrv0541 02231216142D          

 30 31  0  0  1  0            999 V2000
   -3.1329    8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    7.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    7.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    6.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    6.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    5.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9837    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    4.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8335    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9995    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    4.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8183    5.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.0764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8226    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    4.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0236    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02484

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H](O)CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=HHPOUCCVONEPRK-DLGSQSEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31971876957462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
477.054960797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O13P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.559715325480621

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
477.255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.253092273302588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.859151413905928

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215713958246119

> <JCHEM_POLAR_SURFACE_AREA>
251.12999999999997

> <JCHEM_REFRACTIVITY>
93.0277

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2S)-2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine 5'-Diphosphoglycerol

$$$$