Mrv0541 05061305092D
21 24 0 0 0 0 999 V2000
1.4289 -2.4750 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
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
4.2868 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
0.7145 -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
1.4289 0.8250 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
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
2.1434 -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 -0.4125 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
11 5 2 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
12 10 2 0 0 0 0
13 6 2 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
17 16 2 0 0 0 0
18 15 2 0 0 0 0
18 17 1 0 0 0 0
19 1 1 0 0 0 0
19 8 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 2 1 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002150
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C2CCN(C)C3CC4=CC=CC=C4C1=C23
> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3
> <INCHI_KEY>
AKXOIHNFHOEPHN-UHFFFAOYSA-N
> <FORMULA>
C18H19NO2
> <MOLECULAR_WEIGHT>
281.349
> <EXACT_MASS>
281.141578857
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
31.316609109736664
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol
> <ALOGPS_LOGP>
2.87
> <JCHEM_LOGP>
3.240175440333333
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083928981953455
> <JCHEM_PKA_STRONGEST_BASIC>
10.354868108939904
> <JCHEM_POLAR_SURFACE_AREA>
32.7
> <JCHEM_REFRACTIVITY>
84.47039999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002150
> <GENERIC_NAME>
Floribundine
$$$$