Mrv1652307282022262D
28 30 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
6.3235 -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
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
4.1801 3.2384 0.0000 Cl 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
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
9 1 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
10 7 2 0 0 0 0
11 7 1 0 0 0 0
12 4 1 0 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
15 11 2 0 0 0 0
16 12 2 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 10 1 0 0 0 0
21 12 1 0 0 0 0
22 2 1 4 0 0 0
22 17 2 0 0 0 0
23 5 2 0 0 0 0
23 16 1 0 0 0 0
24 15 1 4 0 0 0
24 18 2 0 0 0 0
25 14 2 0 0 0 0
26 13 1 0 0 0 0
26 16 1 0 0 0 0
26 25 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM012499
> <DATABASE_NAME>
chemdb
> <SMILES>
CN=C(O)C1=C(N=C(O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
> <INCHI_KEY>
PSOVNZZNOMJUBI-UHFFFAOYSA-N
> <FORMULA>
C18H14BrCl2N5O2
> <MOLECULAR_WEIGHT>
483.15
> <EXACT_MASS>
480.970793
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
42.94513710291594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-bromo-N-[4-chloro-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboximidic acid
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
5.327579277340774
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
6.859334744357547
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04714763762424
> <JCHEM_PKA_STRONGEST_BASIC>
3.2886487511135494
> <JCHEM_POLAR_SURFACE_AREA>
95.89
> <JCHEM_REFRACTIVITY>
116.35499999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-N-[4-chloro-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboximidic acid
> <JCHEM_VEBER_RULE>
0
> <NAME>
1H-Pyrazole-5-carboxamide, 3-bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-
> <CAS>
500008-45-7
> <SYNONYMS>
Chlorantraniliprole
$$$$