Mrv1652307282022162D
23 24 0 0 0 0 999 V2000
-0.6078 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3071 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -2.7666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 -3.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
5 6 2 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 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
5 14 1 0 0 0 0
2 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 2 0 0 0 0
21 22 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006224
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
> <INCHI_KEY>
ZZYSLNWGKKDOML-UHFFFAOYSA-N
> <FORMULA>
C18H24ClN3O
> <MOLECULAR_WEIGHT>
333.856
> <EXACT_MASS>
333.160790112
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
37.81696970596745
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
> <ALOGPS_LOGP>
4.56
> <JCHEM_LOGP>
4.100903437666667
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318155492347291
> <JCHEM_PKA_STRONGEST_BASIC>
1.630586580090282
> <JCHEM_POLAR_SURFACE_AREA>
46.92
> <JCHEM_REFRACTIVITY>
106.1157
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.10e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tebufenpyrad
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006224
> <GENERIC_NAME>
Tebufenpyrad
$$$$