Mrv1652307282022162D
23 24 0 0 0 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0379 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8984 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -3.8230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 -5.2520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4504 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
11 3 1 0 0 0 0
11 8 2 0 0 0 0
12 8 1 0 0 0 0
13 4 1 0 0 0 0
13 12 2 0 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
16 11 1 0 0 0 0
17 15 1 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
20 5 1 0 0 0 0
20 10 2 0 0 0 0
21 13 1 4 0 0 0
21 14 2 0 0 0 0
22 6 1 0 0 0 0
22 10 1 0 0 0 0
22 14 1 0 0 0 0
23 7 1 0 0 0 0
23 9 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006213
> <DATABASE_NAME>
CDB
> <SMILES>
CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
> <INCHI_KEY>
HSMVPDGQOIQYSR-UHFFFAOYSA-N
> <FORMULA>
C15H15ClF3N3O
> <MOLECULAR_WEIGHT>
345.75
> <EXACT_MASS>
345.0855743
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
31.65175821136279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
3.5809787689999997
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.30562430898208
> <JCHEM_POLAR_SURFACE_AREA>
39.41
> <JCHEM_REFRACTIVITY>
83.82880000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006213
> <GENERIC_NAME>
Triflumizole
$$$$