Mrv1652305271900032D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4477

> <DATABASE_NAME>
t3db

> <SMILES>
CCN=C1NC(NC(Cl)=N1)=NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <FORMULA>
C8H14ClN5

> <MOLECULAR_WEIGHT>
215.683

> <EXACT_MASS>
215.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58198260263649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321989945096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063901739309

> <JCHEM_PKA_STRONGEST_BASIC>
3.202949118426763

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.215799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4477

> <NAME>
Atrazine

> <CAS>
1912-24-9

> <SYNONYMS>
1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine; 1-Chloro-3-(ethylamino)-5-(isopropylamino)-S-triazine; 2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin; 2-Chloro-4-(2-propylamino)-6-(ethylamino)-S-triazine; 2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine; 2-Chloro-4-(ethylamino)-6-(isopropylamino)-S-Triazine; 2-Chloro-4-ethylamineisopropylamine-S-triazine; 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine; 2-Chloro-4-ethylamino-6-isopropylamino-S-Triazine; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE; 2-Ethylamino-4-isopropylamino-6-chloro-S-triazine; 6-Chloro-4-(ethylamino)-2-(isopropylamino)-S-triazine; 6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 6-Chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine; 6-Chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine; Aatram; Aatrex; Aatrex 4L; Aatrex 4LC; Aatrex 80W; Aatrex nine-O; Actinite PK; Akticon; Aktikon; Aktikon PK; Aktinit A; Aktinit PK; Argezin; Atazinax; Atraflow; Atraflow plus; Atranex; Atrasine; Atrataf; Atratol; Atratol A; Atrazin; Atrazine 4L; Atrazine 80W; Atred; Atrex; Attrex; ATZ; Azinotox 500; Candex; Cekuzina-T; Chromozin; Crisamina; Crisatrina; Crisazine; Cyazin; Farmco atrazine; Farmozine; Fenamin; Fenamine; Fenatrol; Fogard; Gesaprim; Gesaprim 50; Gesoprim; Griffex; Griffex 4L; Herbatoxol; Hungazin; Hungazin PK; Inakor; Laddock; Maizina; Mebazine; Oleogesaprim; Pitezin; Primatol; Primatol A; Primaze; Primoleo; Radazin; Radazin T; Radizin; Radizine; Strazine; Triazine A 1294; Vectal; Vectal SC; Weedex A; Wonuk; Zeaphos; Zeapos; Zeazin; Zeazine; Zeopos

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Metabolite; Herbicide; Household Toxin; Synthetic Compound

$$$$