Mrv1652307282022152D
32 34 0 0 0 0 999 V2000
-1.2991 4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 12.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 11.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 11.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 2.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 2.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 8.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 9.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 9.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 7.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 4.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 8.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 9.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 3.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 4.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 10.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 11.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 6.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 3.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 3.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 10.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 4.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 10.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 6.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
17 1 1 0 0 0 0
18 11 2 0 0 0 0
18 12 1 0 0 0 0
18 16 1 0 0 0 0
19 13 2 0 0 0 0
19 14 1 0 0 0 0
20 9 2 0 0 0 0
20 10 1 0 0 0 0
21 15 1 0 0 0 0
21 17 1 0 0 0 0
22 21 2 0 0 0 0
23 19 1 0 0 0 0
24 2 1 0 0 0 0
24 3 1 0 0 0 0
24 4 1 0 0 0 0
25 15 2 0 0 0 0
26 17 2 0 0 0 0
27 5 1 0 0 0 0
27 22 1 0 0 0 0
27 26 1 0 0 0 0
28 23 2 0 0 0 0
29 16 1 0 0 0 0
29 25 1 0 0 0 0
30 20 1 0 0 0 0
30 22 1 0 0 0 0
31 23 1 0 0 0 0
31 24 1 0 0 0 0
32 15 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006209
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(=N/OCC1=CC=C(C=C1)C(=O)OC(C)(C)C)C1=C(OC2=CC=CC=C2)N(C)N=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
> <INCHI_KEY>
YYJNOYZRYGDPNH-MFKUBSTISA-N
> <FORMULA>
C24H27N3O4
> <MOLECULAR_WEIGHT>
421.4889
> <EXACT_MASS>
421.200156367
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
46.93268932124304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate
> <ALOGPS_LOGP>
5.25
> <JCHEM_LOGP>
5.003906816666667
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.9409489735608787
> <JCHEM_POLAR_SURFACE_AREA>
74.94000000000001
> <JCHEM_REFRACTIVITY>
130.3785
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fenpyroximate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006209
> <GENERIC_NAME>
Fenpyroximate
$$$$