Mrv0541 02231217082D          

 35 37  0  0  1  0            999 V2000
   -6.3661   -3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -4.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9372   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -4.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5082   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3813   -3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -5.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -4.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -4.3369    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7773   -3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -5.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -3.9244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8648   -3.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0843   -3.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -4.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7038   -5.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074   -2.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -5.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5082   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -5.5744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9372   -6.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -5.1619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3661   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03723

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZOSQFDVXNQFKBY-UTCAIGHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28351505879506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
548.080841196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.653509559666667

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
548.3296

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563386971717433

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999996

> <JCHEM_REFRACTIVITY>
107.75850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxy-Thymidine-Beta-L-Rhamnose

$$$$