Mrv0541 02231216522D          

 38 42  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4072   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -1.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6847   -0.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -0.9857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3122   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273   -1.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0822   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2482   -2.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 13 35  1  0  0  0  0
  9 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03326

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[C@@H]3C[C@@H](O[C@H]3CO)N3C=CC(N)=NC3=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=OBCJQWSXSLYWHI-BSTSDWCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02397609111266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
556.143125572

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N8O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-3.181383455449649

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
556.4232

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15852848022664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.043790266966883

> <JCHEM_PKA_STRONGEST_BASIC>
1.3965562301391068

> <JCHEM_POLAR_SURFACE_AREA>
258.66999999999996

> <JCHEM_REFRACTIVITY>
123.23839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
deoxycytidylyl-3',5'-guanosine

$$$$