157
  Mrv0541 02231214292D          

 44 48  0  0  1  0            999 V2000
    6.9922    1.8744    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.4135    2.0213    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.9010    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032    2.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504    2.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3756    0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7226    1.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4392    0.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6321    0.8334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9025    1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7582    1.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5785    0.9364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5880    1.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9154    1.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3372    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6319    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  1  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  6  0  0  0
 25  6  1  6  0  0  0
 28  7  1  6  0  0  0
 29  8  1  6  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 16 43  2  0  0  0  0
 27 17  1  1  0  0  0
 17 34  1  0  0  0  0
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 31 18  1  1  0  0  0
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 18 37  1  0  0  0  0
 19 36  2  0  0  0  0
 19 38  1  0  0  0  0
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 20 44  1  0  0  0  0
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 21 44  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  1  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000398

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)C1=CN(C=CC1)[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)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
BOPGDPNILDQYTO-NNYOXOHSSA-N

> <FORMULA>
C21H29N7O14P2

> <MOLECULAR_WEIGHT>
665.441

> <EXACT_MASS>
665.124771695

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65192655578967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-6.471755840083135

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7855441775406575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.0347696301673475

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693627326843

> <JCHEM_POLAR_SURFACE_AREA>
317.61999999999995

> <JCHEM_REFRACTIVITY>
142.99969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NADH

> <JCHEM_VEBER_RULE>
0

$$$$
