Mrv0541 02241204072D          

 20 20  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9639   -0.4987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  4  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_ID>
T3D0890

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

> <INCHI_KEY>
CHIFOSRWCNZCFN-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O4

> <MOLECULAR_WEIGHT>
281.3077

> <EXACT_MASS>
281.137556111

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.323164928902603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.821262870000001

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.944536973324537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0361650699611822

> <JCHEM_POLAR_SURFACE_AREA>
103.66999999999999

> <JCHEM_REFRACTIVITY>
79.19899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
way up

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0890

> <NAME>
Pendimethalin

> <CAS>
40487-42-1

> <SYNONYMS>
3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline; Accotab; Caswell No. 454BB; Go-go-san; Herbadox; Herbodox; N-(1-ethylpropyl)-2,6-dinitro-3,4-xylidine; N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline; N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine; N-(3-Pentyl)-3,4-dimethyl-2,6-dinitroaniline; Pay-off; Pendimethaline; Penoxalin; Penoxyn; Pentagon; Phenoxalin; Pre-M 60DG; Prowl; Prowl 3.3E; Prowl 4E; Sipaxol; Southern weed grass control; Stomp; Stomp 330D; Stomp 330E; Stomp h; SWGC; Tendimethalin; Wax up; Way up; Wayup

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Herbicide; Lachrymator; Household Toxin; Synthetic Compound

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