Mrv1652307282022242D
24 25 0 0 0 0 999 V2000
6.3114 -9.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3114 -10.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -11.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 -10.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 -9.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -9.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 -9.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 -11.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -12.0039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 -9.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 -8.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 -9.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4696 -11.1790 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.1842 -10.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8986 -11.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8986 -12.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6131 -12.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3276 -12.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3276 -11.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6131 -10.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0543 -12.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7651 -12.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0541 -13.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7687 -12.8362 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 2 0 0 0 0
3 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
4 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006271
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
> <INCHI_KEY>
DWFZBUWUXWZWKD-UHFFFAOYSA-N
> <FORMULA>
C19H25ClN2OS
> <MOLECULAR_WEIGHT>
364.933
> <EXACT_MASS>
364.137611829
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
38.973746271179444
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one
> <ALOGPS_LOGP>
5.52
> <JCHEM_LOGP>
5.204899277333333
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.122332732467635
> <JCHEM_POLAR_SURFACE_AREA>
32.67
> <JCHEM_REFRACTIVITY>
105.52759999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridaben
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006271
> <GENERIC_NAME>
Pyridaben
$$$$