Mrv1652306231722452D          

 28 27  0  0  0  0            999 V2000
    9.1498   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -2.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -5.1139    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -4.5738    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5907   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -2.4135    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7843   -1.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.2236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9293   -1.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    0.5570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9562    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239    0.0169    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5530   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8916   -1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   -2.6835    0.0000 O   0  5  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 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  2  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  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  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  8   7   1   9  -1  13   1  15  -1  20   1  22  -1  26   1  28  -1
M  END
> <DATABASE_ID>
DB13637

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2

> <INCHI_KEY>
DLDKCSIJFIPYRK-UHFFFAOYSA-N

> <FORMULA>
C10H20N6O12

> <MOLECULAR_WEIGHT>
416.3

> <EXACT_MASS>
416.113920108

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45950869121712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{bis[2-(nitrooxy)ethyl]amino}ethyl)[2-(nitrooxy)ethyl]amino]ethyl nitrate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.2424645053333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.599952243566498

> <JCHEM_POLAR_SURFACE_AREA>
215.96

> <JCHEM_REFRACTIVITY>
85.9356

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenitramine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tenitramine

$$$$