Mrv1652305271900062D          

 12 13  0  0  0  0            999 V2000
   -1.3635   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4493

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=NC(NC2CC2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

> <INCHI_KEY>
LVQDKIWDGQRHTE-UHFFFAOYSA-N

> <FORMULA>
C6H10N6

> <MOLECULAR_WEIGHT>
166.1838

> <EXACT_MASS>
166.09669435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.830728203344798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.17258083899999987

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.664427117587813

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.864382397998519

> <JCHEM_PKA_STRONGEST_BASIC>
8.362475651619029

> <JCHEM_POLAR_SURFACE_AREA>
102.74

> <JCHEM_REFRACTIVITY>
49.1654

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyromazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4493

> <NAME>
Cyromazine

> <CAS>
66215-27-8

> <SYNONYMS>
2,4-Diamino-6-(cyclopropylamino)-S-triazine; 2,4-Diamino-6-(cyclopropylamino)-S-triazine (8CI); 2-Cyclopropylamino-4,6-diamino-S-triazine; Armor; Azimethiphos; CGA 72662; Ciromazina; Citation; Cyclopropyl-1,3,5-triazine-2,4,6-triamine; Cyclopropylmelamine; Cypromazine; Cyromazin; Cyromazinum; Diamino-6-(cyclopropylamino)-S-triazine; Larvadex; Larvadex premix; N(2)-Cyclopropyl-1,3,5-triazine-2,4,6-triamine; N-Cyclopropyl-1,3,5-triazin-2,4,6-triamine; N-Cyclopropyl-1,3,5-Triazine-2,4,6-triamine; N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine, 9CI; N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine; N-Cyclopropylmelamine; N-Cyclopropyltriazine-2,4,6-triamine; N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine; Neoprex; Neporex; Trigard; Vetrazin; Vetrazin (pesticide); Vetrazine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound

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