Mrv0541 02231217252D          

 44 48  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9685    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1081    2.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4436    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    3.3803    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6766    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4971    4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9820    3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8260    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  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 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 27 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
DB04099

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)[N+]2=CC=CC(=C2)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15+,16+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=SENPVEZBRZQVST-AAIUHBJKSA-O

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32246319810208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
665.100962248

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H27N6O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-9.903882765378548

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
665.4178

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7415559190418497

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.806037990060684

> <JCHEM_PKA_STRONGEST_BASIC>
4.999192236037052

> <JCHEM_POLAR_SURFACE_AREA>
312.46999999999997

> <JCHEM_REFRACTIVITY>
140.17470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deamido-Nad+

$$$$