
  Mrv0541 02231218592D          

 53 58  0  0  1  0            999 V2000
   11.0229   -8.9097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -10.1472    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677   -7.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687   -8.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -8.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -13.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -9.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -12.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -10.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373  -12.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354   -8.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -9.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123  -10.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3232  -17.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623  -10.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7931  -14.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   -5.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -14.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -4.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946   -5.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8808  -16.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327  -14.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -4.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802  -15.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -6.9821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8402   -7.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7007   -6.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5939   -7.2597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3084   -7.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -4.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -13.4473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8808  -13.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -12.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1663  -15.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -12.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5952  -15.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -11.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288  -14.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288  -16.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -5.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327  -16.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0802  -15.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684  -14.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684  -16.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
  6 31  1  0  0  0  0
 35  7  1  6  0  0  0
 37  9  1  1  0  0  0
 10 44  1  0  0  0  0
 39 11  1  6  0  0  0
 15 50  2  0  0  0  0
 17 51  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 33  2  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 21 49  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 40  1  0  0  0  0
 23 51  1  0  0  0  0
 24 43  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 34  2  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  2  0  0  0  0
 38 45  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 41 46  1  0  0  0  0
 42 50  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 53  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000293

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
YPZRHBJKEMOYQH-UYBVJOGSSA-N

> <FORMULA>
C27H35N9O15P2

> <MOLECULAR_WEIGHT>
787.5656

> <EXACT_MASS>
787.172784519

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
72.41952480360277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <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,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-5.370475303700875

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671041773254097

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574729180684413

> <JCHEM_PKA_STRONGEST_BASIC>
4.996558419822325

> <JCHEM_POLAR_SURFACE_AREA>
355.7599999999999

> <JCHEM_REFRACTIVITY>
188.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadh(.)

> <JCHEM_VEBER_RULE>
0

$$$$
