Mrv1909 11061920262D          

 48 53  0  0  0  0            999 V2000
    1.4070    2.4996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.3418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    3.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    5.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    3.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.4267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4243    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -4.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    3.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -2.4708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    5.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    4.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -5.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    4.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3540    4.8012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5114    4.1357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1839    3.9939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5538   -1.1872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8879   -1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1678   -0.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7086   -1.8567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5691    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -3.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -2.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -3.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -5.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -5.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  6  0  0  0
 25  6  1  6  0  0  0
 28  7  1  6  0  0  0
 29  8  1  6  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 16 45  2  0  0  0  0
 26 17  1  1  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 31 18  1  1  0  0  0
 18 37  1  0  0  0  0
 18 38  2  0  0  0  0
 19 35  2  0  0  0  0
 19 36  1  0  0  0  0
 20 34  1  0  0  0  0
 20 42  2  0  0  0  0
 21 39  1  0  0  0  0
 21 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 39  2  0  0  0  0
 22 46  1  0  0  0  0
 23 45  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 32  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  1  0  0  0
 34 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 43  2  0  0  0  0
 44 46  2  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <DATABASE_ID>
DB02483

> <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](O)[C@@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1

> <INCHI_KEY>
JCDBQDNBEQHDHK-BSLNIGMPSA-N

> <FORMULA>
C23H27N7O14P2

> <MOLECULAR_WEIGHT>
687.4465

> <EXACT_MASS>
687.109121631

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.74410464986276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-10.156615975543787

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2548508663146194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.860377055782565

> <JCHEM_PKA_STRONGEST_BASIC>
4.678194148010979

> <JCHEM_POLAR_SURFACE_AREA>
299.47999999999996

> <JCHEM_REFRACTIVITY>
147.27139999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02483

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etheno-NAD

$$$$