66261
  -OEChem-10061700183D

 29 28  0     0  0  0  0  0  0999 V2000
    2.4463    0.5694    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.5728    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -1.7789   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.2453   -1.6598 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3824    1.2558   -1.6506 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0096   -3.3383    1.3061 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7085    0.5785    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    0.5940    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -3.9813   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    0.8151   -0.5313 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6306    0.8251   -0.5237 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0051   -3.1567    0.0880 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0026    0.5828    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.4357    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8706   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.8690   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -0.9056    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.9467    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.1691    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.1809    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.2522   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    1.9240   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.2543   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.9229   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.0933    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.0971    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    3.2911    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    3.4447    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    3.2821    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  6   4  -1   5  -1   6  -1  10   1  11   1  12   1
M  END
> <DATABASE_ID>
DB13255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YZZCJYJBCUJISI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3

> <INCHI_KEY>
YZZCJYJBCUJISI-UHFFFAOYSA-N

> <FORMULA>
C6H11N3O9

> <MOLECULAR_WEIGHT>
269.166

> <EXACT_MASS>
269.049528946

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34068580765309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(nitrooxy)-2,2-bis[(nitrooxy)methyl]butane

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.0822972329999998

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.592794120817742

> <JCHEM_POLAR_SURFACE_AREA>
157.11

> <JCHEM_REFRACTIVITY>
51.62340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propatylnitrate

> <JCHEM_VEBER_RULE>
0

$$$$