
  Mrv0541 02231218582D          

 44 48  0  0  1  0            999 V2000
   25.6118  -20.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1628  -21.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8045  -21.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0992  -22.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9175  -30.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086  -31.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322  -27.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0307  -23.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9065  -22.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3465  -31.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320  -31.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3465  -30.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3857  -28.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5838  -22.6764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1699  -28.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4136  -21.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1684  -29.3466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1288  -21.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3834  -29.6002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7410  -22.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4575  -22.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320  -32.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9175  -31.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6320  -30.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1271  -31.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1271  -30.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5483  -21.8408    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8382  -28.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6606  -21.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8351  -29.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165  -20.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2167  -25.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1190  -24.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2648  -22.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2012  -23.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6466  -26.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3433  -25.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8996  -28.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4041  -22.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6852  -26.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2843  -24.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1780  -25.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4316  -26.0830    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.7312  -24.6858    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3 27  2  0  0  0  0
  4  9  2  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
 13  7  1  6  0  0  0
  7 40  1  0  0  0  0
 14  8  1  6  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 16 29  1  1  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 18 20  1  0  0  0  0
 18 31  1  1  0  0  0
 19 26  1  6  0  0  0
 19 38  1  0  0  0  0
 20 27  1  6  0  0  0
 20 39  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  2  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
 36 43  2  0  0  0  0
 37 44  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
M2MDB000286

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <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-/m1/s1

> <INCHI_KEY>
SENPVEZBRZQVST-HISDBWNOSA-O

> <FORMULA>
C21H27N6O15P2

> <MOLECULAR_WEIGHT>
665.4178

> <EXACT_MASS>
665.100962248

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.257538905351055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <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)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-9.903882765378548

> <ALOGPS_LOGS>
-2.57

> <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>
4.999192236037056

> <JCHEM_POLAR_SURFACE_AREA>
312.47

> <JCHEM_REFRACTIVITY>
140.17469999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deamido-NAD(+)

> <JCHEM_VEBER_RULE>
0

$$$$
