Mrv1718003271815562D          

 58 62  0  0  0  0            999 V2000
   -3.5014    0.9909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.5785    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.1378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.4316    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.2847    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    4.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658    1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    1.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    2.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    1.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -1.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    2.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -2.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -1.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -3.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -0.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3751    0.6166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3774   -0.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5909    0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2745    3.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0596    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2731    2.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5433    2.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9227    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069    3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857   -4.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716   -4.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  6  0  0  0
  1 19  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  1  0  0  0
  2 20  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  1  0  0  0
  3 26  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  6  0  0  0
  4 27  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  1  0  0  0
  5 29  2  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 37  8  1  6  0  0  0
 38  9  1  6  0  0  0
 41 10  1  1  0  0  0
 42 11  1  1  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 49  2  0  0  0  0
 21 54  2  0  0  0  0
 39 30  1  1  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 44 31  1  6  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 48  2  0  0  0  0
 32 51  1  0  0  0  0
 33 49  1  0  0  0  0
 33 54  1  0  0  0  0
 33 56  1  0  0  0  0
 34 47  2  0  0  0  0
 34 55  1  0  0  0  0
 35 53  1  0  0  0  0
 35 55  2  0  0  0  0
 36 53  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 45  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 46  1  6  0  0  0
 47 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03664

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=CC(=O)N([H])C4=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

> <INCHI_KEY>
CPTLFMDLEWCNMJ-KPKSGTNCSA-N

> <FORMULA>
C19H28N7O24P5

> <MOLECULAR_WEIGHT>
893.3269

> <EXACT_MASS>
892.987377419

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.72187769178397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-7.568579838233695

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.4075625234909035

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.23115142269783373

> <JCHEM_PKA_STRONGEST_BASIC>
4.934784718584052

> <JCHEM_POLAR_SURFACE_AREA>
460.2899999999999

> <JCHEM_REFRACTIVITY>
166.34669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03664

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P1-(adenosine-5'-P5-(uridine-5')pentaphosphate

$$$$