Mrv1909 11231916252D          

 44 48  0  0  0  0            999 V2000
    1.2562   -1.2336    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3448    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3843   -1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4393   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3843    1.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    2.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    3.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    2.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    1.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.3830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.1367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9185   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -1.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0540   -1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9591    0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7441    0.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4741   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910   -2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -3.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -3.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0881   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -0.7872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0261   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
 23  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 22 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 22 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 24 26  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 35 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 44  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  2  0  0  0  0
M  CHG  2  26  -1  43   1
M  END
> <DATABASE_ID>
DB03020

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C[NH+]=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=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1

> <INCHI_KEY>
UINNILASBHZOTM-KMXXXSRASA-N

> <FORMULA>
C21H27N7O14P2

> <MOLECULAR_WEIGHT>
663.4251

> <EXACT_MASS>
663.109121631

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.73497851993168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,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]-5-carbamoylpyridin-1-ium

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-7.592470715956131

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.215666872975225

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8731583563113646

> <JCHEM_PKA_STRONGEST_BASIC>
4.938929374465385

> <JCHEM_POLAR_SURFACE_AREA>
331.3499999999999

> <JCHEM_REFRACTIVITY>
141.43469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03020

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-beta-D-ribofuranosylnicotinamide adenine dinucleotide

$$$$