Mrv0541 05061312302D
48 53 0 0 0 0 999 V2000
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 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
4.2868 -4.1250 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 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
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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
2.1434 -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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
-2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 9 2 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
23 7 2 0 0 0 0
23 8 1 0 0 0 0
23 22 1 0 0 0 0
24 9 1 0 0 0 0
24 17 1 0 0 0 0
24 18 2 0 0 0 0
25 13 1 0 0 0 0
25 19 2 0 0 0 0
26 14 1 0 0 0 0
26 20 2 0 0 0 0
27 10 2 0 0 0 0
27 11 1 0 0 0 0
28 21 2 0 0 0 0
28 25 1 0 0 0 0
29 17 1 0 0 0 0
30 12 1 0 0 0 0
31 19 1 0 0 0 0
32 18 1 0 0 0 0
32 30 2 0 0 0 0
33 21 1 0 0 0 0
33 31 2 0 0 0 0
34 20 1 0 0 0 0
35 26 1 0 0 0 0
35 29 1 0 0 0 0
36 34 2 0 0 0 0
37 35 2 0 0 0 0
37 36 1 0 0 0 0
38 28 1 0 0 0 0
39 1 1 0 0 0 0
39 15 1 0 0 0 0
39 29 1 0 0 0 0
40 2 1 0 0 0 0
40 16 1 0 0 0 0
40 38 1 0 0 0 0
41 22 2 0 0 0 0
42 38 2 0 0 0 0
43 3 1 0 0 0 0
43 30 1 0 0 0 0
44 4 1 0 0 0 0
44 31 1 0 0 0 0
45 5 1 0 0 0 0
45 34 1 0 0 0 0
46 6 1 0 0 0 0
46 36 1 0 0 0 0
47 27 1 0 0 0 0
47 32 1 0 0 0 0
48 33 1 0 0 0 0
48 37 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021154
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3
> <INCHI_KEY>
RMEYIAJCROYLDU-UHFFFAOYSA-N
> <FORMULA>
C38H40N2O8
> <MOLECULAR_WEIGHT>
652.7328
> <EXACT_MASS>
652.278466266
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
69.67206295546114
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde
> <ALOGPS_LOGP>
4.81
> <JCHEM_LOGP>
5.44770506166667
> <ALOGPS_LOGS>
-5.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.038822113445406
> <JCHEM_POLAR_SURFACE_AREA>
96.00000000000003
> <JCHEM_REFRACTIVITY>
184.04789999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.15e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021154
> <GENERIC_NAME>
Secoisotetrandrine
$$$$