Mrv1652307282022222D
29 31 0 0 0 0 999 V2000
2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8946 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 3.2384 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
4.1801 2.4134 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
1.4005 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 -2.5687 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
2.0136 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 0.7634 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
4.3631 -3.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 -2.8881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 4.0634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -0.7221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0531 -2.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -1.7840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
10 1 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
13 4 1 0 0 0 0
14 8 2 0 0 0 0
15 8 1 0 0 0 0
16 10 1 0 0 0 0
16 12 2 0 0 0 0
17 13 2 0 0 0 0
18 12 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 13 1 0 0 0 0
22 9 3 0 0 0 0
23 2 1 4 0 0 0
23 18 2 0 0 0 0
24 5 2 0 0 0 0
24 17 1 0 0 0 0
25 16 1 4 0 0 0
25 19 2 0 0 0 0
26 15 2 0 0 0 0
27 14 1 0 0 0 0
27 17 1 0 0 0 0
27 26 1 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006241
> <DATABASE_NAME>
CDB
> <SMILES>
CN=C(O)C1=C(N=C(O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(=C1)C#N
> <INCHI_IDENTIFIER>
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
> <INCHI_KEY>
DVBUIBGJRQBEDP-UHFFFAOYSA-N
> <FORMULA>
C19H14BrClN6O2
> <MOLECULAR_WEIGHT>
473.72
> <EXACT_MASS>
472.005014
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
42.46120840886988
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1H-pyrazole-5-carboximidic acid
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
4.584847408984802
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.830685398582623
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.06728358125281
> <JCHEM_PKA_STRONGEST_BASIC>
3.308493551258659
> <JCHEM_POLAR_SURFACE_AREA>
119.68
> <JCHEM_REFRACTIVITY>
117.2718
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]pyrazole-3-carboximidic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006241
> <GENERIC_NAME>
Cyantraniliprole
$$$$