Mrv1909 12072118072D          

 35 37  0  0  0  0            999 V2000
    3.6510   -0.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9835   -0.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -1.6417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1585   -2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6017   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -0.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9523   -0.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -0.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9523   -2.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9523   -2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -1.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6668   -1.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3812   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -0.4447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -0.4447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    1.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    2.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 23  1  0  0  0  0
 23  9  1  0  0  0  0
  9 20  1  0  0  0  0
 20 10  1  0  0  0  0
 11 10  1  6  0  0  0
 16 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  6  0  0  0
 17 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  6  0  0  0
 16 25  1  6  0  0  0
 17 18  1  1  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 32 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 34  1  0  0  0  0
 28 32  1  0  0  0  0
 27 34  2  0  0  0  0
 30 31  2  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03723

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@H](OP(O)(=O)OP(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>
ZOSQFDVXNQFKBY-CGAXJHMRSA-N

> <FORMULA>
C16H26N2O15P2

> <MOLECULAR_WEIGHT>
548.3296

> <EXACT_MASS>
548.080841196

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001009547133184

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34342913481257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-2.653509559666667

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763386933118705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891391

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590943885

> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999998

> <JCHEM_REFRACTIVITY>
107.75849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03723

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxy-thymidine-beta-L-rhamnose

> <SYNONYMS>
dTDP-6-deoxy-L-mannose; dTDP-6-deoxy-β-L-mannose; dTDP-L-rhamnose; dTDP-β-L-rhamnose; Thymidine diphosphate-L-rhamnose

$$$$