Mrv1718005161811272D          

 15 18  0  0  0  0            999 V2000
    0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  2  0  0  0  0
 13  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14031

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tretamine

> <SYNONYMS>
2,4,6-tri(1-aziridinyl)-1,3,5-triazine; 2,4,6-tris(1-aziridinyl)-1,3,5-triazine; 2,4,6-tris(1-aziridinyl)-s-triazine; 2,4,6-tris(aziridin-1-yl)-1,3,5-triazine; TEM; Tretamina; Tretamine; Tretaminum; Triaethylenmelamin; Triethylenemelamine; Trisaziridinyltriazine

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