Mrv1909 11151919362D          

 49 53  0  0  0  0            999 V2000
   -5.0767    1.5093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    1.8337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.9807    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    0.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    3.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    1.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    2.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -1.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.1805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6128   -1.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -1.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -2.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3542    1.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3565    0.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5699    1.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4433    1.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8311    2.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1064    0.8957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1159    1.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9016    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -1.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3935   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
 33  8  1  1  0  0  0
 34  9  1  1  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 20 46  2  0  0  0  0
 21 48  2  0  0  0  0
 31 22  1  1  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 35 23  1  6  0  0  0
 23 41  2  0  0  0  0
 23 42  1  0  0  0  0
 24 40  2  0  0  0  0
 24 44  1  0  0  0  0
 25 39  2  0  0  0  0
 25 49  1  0  0  0  0
 26 47  1  0  0  0  0
 26 49  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  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  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  1  6  0  0  0
 39 44  1  0  0  0  0
 41 43  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 48  1  1  0  0  0
 44 47  2  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
DB01753

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@H]1C=[N+](C=CC1=O)[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=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t8-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
PIXSDSMVQQICPA-BYJCYCELSA-O

> <FORMULA>
C21H29N7O18P3

> <MOLECULAR_WEIGHT>
760.4123

> <EXACT_MASS>
760.078191695

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.501753630487805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-9.33397041718525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9022733084530195

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6629253791347683

> <JCHEM_PKA_STRONGEST_BASIC>
4.866340037492058

> <JCHEM_POLAR_SURFACE_AREA>
380.9899999999999

> <JCHEM_REFRACTIVITY>
164.89180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01753

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-oxo-nicotinamide-adenine dinucleotide phosphate

$$$$