Mrv0541 05061305112D
24 26 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
-1.4289 -4.9500 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
0.0000 -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
-0.7145 -2.8875 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
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
1.4289 -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
2.8579 -1.6500 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
2.1434 -0.4125 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
2.1434 -1.2375 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
3.5724 -0.4125 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
0.7145 -1.2375 0.0000 N 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
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
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 9 1 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
14 11 1 0 0 0 0
15 9 1 0 0 0 0
15 12 2 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
17 13 2 0 0 0 0
17 15 1 0 0 0 0
18 11 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
20 19 2 0 0 0 0
21 1 1 0 0 0 0
21 10 1 0 0 0 0
21 18 1 0 0 0 0
22 2 1 0 0 0 0
22 16 1 0 0 0 0
23 3 1 0 0 0 0
23 19 1 0 0 0 0
24 4 1 0 0 0 0
24 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030355
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3
> <INCHI_KEY>
LZJWNVLTWYMMDJ-UHFFFAOYSA-N
> <FORMULA>
C20H25NO3
> <MOLECULAR_WEIGHT>
327.4174
> <EXACT_MASS>
327.183443671
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
37.1024615314075
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
3.5544186846666666
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
8.35948140815216
> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003
> <JCHEM_REFRACTIVITY>
96.33769999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
> <JCHEM_VEBER_RULE>
1
$$$$