Mrv0541 02231217322D          

 51 53  0  0  1  0            999 V2000
    1.5234    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0830    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6420    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.9915    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2447    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1000    0.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9243    0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8112    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1137    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6815   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    0.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4454    1.3574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8116    0.0767    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  CHG  2  49   1  50  -1
M  END
> <DATABASE_ID>
DB04230

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1

> <INCHI_KEY>
InChIKey=PUGKTLRHGHIDCJ-MHLKFSCXSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07618525325535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
794.143865956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H37N8O18P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-7.31320913611467

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
794.4933

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334043795324977

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479479050958

> <JCHEM_PKA_STRONGEST_BASIC>
4.945853377456957

> <JCHEM_POLAR_SURFACE_AREA>
392.3799999999999

> <JCHEM_REFRACTIVITY>
165.7493

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitromethyldethia Coenzyme A

$$$$