Mrv0541 02231215372D          

 51 56  0  0  1  0            999 V2000
    3.4291   -6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -6.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -6.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -6.0836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2697   -6.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8217   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -5.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2899   -5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -5.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    9.3063   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333   -5.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   11.5603   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622   -5.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   12.1642   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9892   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -5.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0057   -5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7201   -5.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8064   -4.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6133   -4.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0258   -4.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8463   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4738   -5.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6453   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9489   -3.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5364   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -1.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8421   -2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5958   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6820   -1.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2632   -2.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233   -3.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7559   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -6.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1023   -7.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -6.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3467   -7.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -5.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -4.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -3.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -4.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 33 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB01649

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
QQOHNVHGNZYSBP-XPWFQUROSA-O

> <FORMULA>
C21H30N10O17P3

> <MOLECULAR_WEIGHT>
787.441

> <EXACT_MASS>
787.10032412

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9927829806840567

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5037953011796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(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)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-10.64789142948018

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6352555170488143

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9051250009992524

> <JCHEM_PKA_STRONGEST_BASIC>
4.932693069519114

> <JCHEM_POLAR_SURFACE_AREA>
394.1099999999999

> <JCHEM_REFRACTIVITY>
161.41570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01649

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-GpppA

> <SYNONYMS>
P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE

$$$$