Mrv1652307282022262D
27 29 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 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
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
15 3 2 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
16 13 2 0 0 0 0
17 6 2 0 0 0 0
17 7 1 0 0 0 0
18 14 2 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
20 13 1 0 0 0 0
20 19 2 0 0 0 0
14 21 1 4 0 0 0
22 17 1 0 0 0 0
23 9 1 0 0 0 0
23 10 1 0 0 0 0
23 21 1 0 0 0 0
24 21 2 0 0 0 0
25 1 1 0 0 0 0
25 19 1 0 0 0 0
26 2 1 0 0 0 0
26 20 1 0 0 0 0
27 11 1 0 0 0 0
27 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006313
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
> <INCHI_KEY>
QNBTYORWCCMPQP-UHFFFAOYSA-N
> <FORMULA>
C21H22ClNO4
> <MOLECULAR_WEIGHT>
387.857
> <EXACT_MASS>
387.123735904
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
40.385883587017894
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
3.279896048666666
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.45574266144663456
> <JCHEM_POLAR_SURFACE_AREA>
48.0
> <JCHEM_REFRACTIVITY>
115.03389999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.43e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006313
> <GENERIC_NAME>
Dimethomorph
$$$$