Mrv1909 12201918402D          

 39 43  0  0  0  0            999 V2000
    0.9409    0.6118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    1.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726    0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -0.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -1.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -3.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    3.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -2.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5325   -0.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0775    1.1699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1487   -0.0188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9329    0.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4189   -0.4291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3528   -0.1362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9352   -1.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4804    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    3.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
 21  4  1  1  0  0  0
  5 29  1  0  0  0  0
 22  6  1  1  0  0  0
 25  7  1  6  0  0  0
 26  8  1  6  0  0  0
  9 30  1  0  0  0  0
 12 33  2  0  0  0  0
 13 37  2  0  0  0  0
 28 14  1  1  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 23 15  1  6  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 32  2  0  0  0  0
 16 35  1  0  0  0  0
 17 33  1  0  0  0  0
 17 37  1  0  0  0  0
 18 31  2  0  0  0  0
 18 39  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  1  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  6  0  0  0
 31 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03447

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N4C=CC(=O)NC4=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

> <INCHI_KEY>
QARCCHXXGAIRFS-KPKSGTNCSA-N

> <FORMULA>
C19H24N7O12P

> <MOLECULAR_WEIGHT>
573.4073

> <EXACT_MASS>
573.122055779

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9937566719173146

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2762047300085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-5.826674071789729

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.700379491060355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8180377960241014

> <JCHEM_PKA_STRONGEST_BASIC>
3.9420593830951804

> <JCHEM_POLAR_SURFACE_AREA>
274.17

> <JCHEM_REFRACTIVITY>
122.85509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+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>
DB03447

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridylyl-2'-5'-phospho-adenosine

$$$$