5799
  -OEChem-05161811273D

 27 30  0     0  0  0  0  0  0999 V2000
    2.7929    0.9512   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    2.0735    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -2.4384   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    1.5402    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.7635   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.1904   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.1287   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.2394    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.7890    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    1.9416   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -2.8915   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.9661    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.5563   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.0923    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.0623   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246    0.7197   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -0.7791   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -0.5840    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903    0.9069    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.6204    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.8033    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    1.0632   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    2.8784   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -3.7930   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -2.1240   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -2.2429    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -3.9185    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14031

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2

> <INCHI_KEY>
IUCJMVBFZDHPDX-UHFFFAOYSA-N

> <FORMULA>
C9H12N6

> <MOLECULAR_WEIGHT>
204.237

> <EXACT_MASS>
204.11234441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.885603143741427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(aziridin-1-yl)-1,3,5-triazine

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.7016468289999993

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.479887709899161

> <JCHEM_POLAR_SURFACE_AREA>
47.699999999999996

> <JCHEM_REFRACTIVITY>
59.73840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylenemelamine

> <JCHEM_VEBER_RULE>
0

$$$$