Mrv1652307282022262D
23 24 0 0 0 0 999 V2000
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
13 1 1 0 0 0 0
13 8 2 0 0 0 0
14 9 2 0 0 0 0
14 12 1 0 0 0 0
15 10 2 0 0 0 0
15 14 1 0 0 0 0
16 11 2 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 17 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 2 1 0 0 0 0
21 18 1 0 0 0 0
22 3 1 0 0 0 0
22 19 1 0 0 0 0
23 12 1 0 0 0 0
23 16 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006315
> <DATABASE_NAME>
CDB
> <SMILES>
CO\N=C(\C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
> <INCHI_KEY>
ZOTBXTZVPHCKPN-HTXNQAPBSA-N
> <FORMULA>
C18H19NO4
> <MOLECULAR_WEIGHT>
313.353
> <EXACT_MASS>
313.131408096
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
32.97384823298051
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (2E)-2-(methoxyimino)-2-{2-[(2-methylphenoxy)methyl]phenyl}acetate
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
4.3373786186666665
> <ALOGPS_LOGS>
-5.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.16351043550020627
> <JCHEM_POLAR_SURFACE_AREA>
57.120000000000005
> <JCHEM_REFRACTIVITY>
87.44579999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-(methoxyimino)[2-(2-methylphenoxymethyl)phenyl]acetate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006315
> <GENERIC_NAME>
Krexosim-methyl
$$$$