Mrv1909 01132013592D          

 53 57  0  0  0  0            999 V2000
    3.2214   -4.6376    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -3.0878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -0.1116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    0.8463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    2.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -3.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    0.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -2.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114   -3.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -0.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.6530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -3.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    3.2607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9149   -5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -5.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -6.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    6.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -2.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9577   -2.1110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1713   -3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736   -1.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6814    1.4262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3952    1.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0674    1.9772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2222    2.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9200   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -5.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    4.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    4.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -5.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    4.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    5.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -6.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -6.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    5.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    6.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  1  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 29  7  1  1  0  0  0
 30  8  1  1  0  0  0
  9 37  1  0  0  0  0
 33 10  1  1  0  0  0
 34 11  1  1  0  0  0
 12 38  1  0  0  0  0
 21 49  2  0  0  0  0
 31 22  1  6  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 36 23  1  6  0  0  0
 23 42  1  0  0  0  0
 23 43  2  0  0  0  0
 24 40  2  0  0  0  0
 24 41  1  0  0  0  0
 25 39  2  0  0  0  0
 25 48  1  0  0  0  0
 26 45  1  0  0  0  0
 26 48  2  0  0  0  0
 27 45  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 49  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 37  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  6  0  0  0
 39 41  1  0  0  0  0
 41 45  2  0  0  0  0
 42 44  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 49  1  0  0  0  0
 46 47  2  0  0  0  0
M  CHG  2  19  -1  23   1
M  END
> <DATABASE_ID>
DB03962

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C(Br)=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1

> <INCHI_KEY>
MDKMTCCUJSRQGW-NAJQWHGHSA-N

> <FORMULA>
C21H27BrN7O17P3

> <MOLECULAR_WEIGHT>
822.301

> <EXACT_MASS>
820.985964656

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9739573621304367

> <JCHEM_AVERAGE_POLARIZABILITY>
63.906751685422535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-9.233417456208924

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9178407008135946

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6501729057007714

> <JCHEM_PKA_STRONGEST_BASIC>
3.9397760322786084

> <JCHEM_POLAR_SURFACE_AREA>
367.6199999999999

> <JCHEM_REFRACTIVITY>
159.37289999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03962

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide 8-bromo-adenine dinucleotide phosphate

$$$$