Mrv1909 12191920372D          

 55 60  0  0  0  0            999 V2000
   -0.7911    1.7315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.5846    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3035    0.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3398    1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    3.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    2.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345    0.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    2.4846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.5699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3448   -0.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   -0.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   -3.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3739    0.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5536    0.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3834    1.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0863    1.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5724    0.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3020    0.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0886   -0.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9399    2.0802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6303    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   -0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970   -3.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830   -3.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  6  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 26  5  1  6  0  0  0
 27  6  1  6  0  0  0
 29  7  1  6  0  0  0
 30  8  1  6  0  0  0
  9 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 41  2  0  0  0  0
 14 49  2  0  0  0  0
 25 18  1  1  0  0  0
 18 40  2  0  0  0  0
 18 44  1  0  0  0  0
 32 19  1  1  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 47  2  0  0  0  0
 20 48  1  0  0  0  0
 21 46  2  0  0  0  0
 21 51  1  0  0  0  0
 22 49  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  2  0  0  0  0
 24 50  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 37  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 33 41  1  0  0  0  0
 35 38  1  0  0  0  0
 36 43  2  0  0  0  0
 36 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  2  0  0  0  0
 46 48  1  0  0  0  0
 48 50  2  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
DB03168

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)C1=C(C=C[N+](=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=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O)[C@@H]1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1

> <INCHI_KEY>
HTFHWJHTWKCYLR-RINXRSLZSA-N

> <FORMULA>
C27H35N7O15P2

> <MOLECULAR_WEIGHT>
759.5522

> <EXACT_MASS>
759.166636509

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917326621691123

> <JCHEM_AVERAGE_POLARIZABILITY>
68.20000402411144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-8.769998599367135

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2830185411591772

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.85423916026652

> <JCHEM_PKA_STRONGEST_BASIC>
4.930731094654185

> <JCHEM_POLAR_SURFACE_AREA>
338.1599999999999

> <JCHEM_REFRACTIVITY>
167.73409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03168

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide adenine dinucleotide cyclohexanone

$$$$