Mrv1909 11101919272D          

 48 52  0  0  0  0            999 V2000
    0.9754    2.0841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.9372    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    3.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    1.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    2.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    0.2841    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -0.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -2.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880   -1.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.8942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1404    0.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3201    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    2.3055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4773    1.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1380   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5355    1.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3767    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8672    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7880   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -3.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -3.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -3.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
 26  3  1  1  0  0  0
 27  4  1  1  0  0  0
  5 28  1  0  0  0  0
  6 32  1  0  0  0  0
  6 34  1  0  0  0  0
 29  7  1  6  0  0  0
 31  8  1  6  0  0  0
  9 35  1  0  0  0  0
 15 41  2  0  0  0  0
 24 16  1  6  0  0  0
 16 30  1  0  0  0  0
 16 33  2  0  0  0  0
 34 17  1  1  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 40  2  0  0  0  0
 18 42  1  0  0  0  0
 19 39  2  0  0  0  0
 19 44  1  0  0  0  0
 20 41  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  2  0  0  0  0
 22 43  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  1  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
DB02498

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1

> <INCHI_KEY>
DGPLSUKWXXSBCU-VGXGLJSLSA-O

> <FORMULA>
C22H30N7O13P2

> <MOLECULAR_WEIGHT>
662.4602

> <EXACT_MASS>
662.137682105

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.20480715928524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-9.996582545069398

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2920634892214538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.862182437648779

> <JCHEM_PKA_STRONGEST_BASIC>
4.930934490956186

> <JCHEM_POLAR_SURFACE_AREA>
309.0299999999999

> <JCHEM_REFRACTIVITY>
145.73499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02498

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carba-nicotinamide-adenine-dinucleotide

$$$$