Mrv1909 12201919082D          

 24 25  0  0  0  0            999 V2000
    1.4820   -2.5753    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    3.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -3.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -1.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3081   -1.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3881   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1767   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -1.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  2  0  0  0  0
  7 20  2  0  0  0  0
 15  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03233

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=C(C)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
BQZMHQZNZNBJNF-XLPZGREQSA-N

> <FORMULA>
C10H16N3O7P

> <MOLECULAR_WEIGHT>
321.2237

> <EXACT_MASS>
321.072586393

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0798300412957356

> <JCHEM_AVERAGE_POLARIZABILITY>
27.80336013611788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,5R)-3-amino-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.9945973781595552

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.274352784314538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2649583135504

> <JCHEM_PKA_STRONGEST_BASIC>
9.199488599596771

> <JCHEM_POLAR_SURFACE_AREA>
154.90999999999997

> <JCHEM_REFRACTIVITY>
68.2641

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03233

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-deoxy-3'-aminothymidine monophosphate

$$$$