Mrv0541 02231216162D          

 46 50  0  0  0  0            999 V2000
   -1.3653    3.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    2.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -0.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.7070    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.1111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.5591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -4.6361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2969   -3.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -3.2349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5453   -4.0419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1038   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  CHG  5  38   1  39  -1  42  -1  44   1  45  -1
M  END
> <DATABASE_ID>
DB02524

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=CC(C=C3[N+]([O-])=O)=N([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1

> <INCHI_KEY>
InChIKey=LQZBDVDATBCNNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94091558808905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
716.974454906

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C16H16N8O19P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-{[4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]nitroso}oxidanidolate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-5.8797532578691785

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
717.2617

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.070928023608508

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8862459842287969

> <JCHEM_PKA_STRONGEST_BASIC>
4.996696586772841

> <JCHEM_POLAR_SURFACE_AREA>
400.5799999999999

> <JCHEM_REFRACTIVITY>
149.0519

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-[4'-(6-aminopurin-9-yl)-6'-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidenenitroso]oxidanidolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate

$$$$