Mrv0541 02231215472D          

 37 38  0  0  1  0            999 V2000
    0.0867  -10.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9117   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2136  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.7695  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3735  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1582  -12.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4025  -12.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050  -12.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  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
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01859

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11+,12+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HTJXTKBIUVFUAR-GSNOWDBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8451297357917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
601.047505957

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N3O17P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-5.243764273047991

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
601.2874

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9456597534144926

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0739928121227509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5919708651976666

> <JCHEM_POLAR_SURFACE_AREA>
317.88999999999993

> <JCHEM_REFRACTIVITY>
114.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S)-4-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate

$$$$